Benchmark / test report
Container name: Singularity.PSI4-1.3.2-foss-2021b-Python-3.9.6.localimage.sif
test script
#!/bin/bash
#SBATCH -J plcr-psi4-cpu-test-2
#SBATCH -N 1
#SBATCH --ntasks=1
#SBATCH --cpus-per-task=38
#SBATCH --exclusive
PLCR=${PLCR:-/net/pr2/plcr}
CONT=${1:-Singularity.PSI4-1.3.2-foss-2021b-Python-3.9.6.localimage.sif}
echo "PLCR test: $SLURM_JOB_NAME"
echo "PLCR jobid: $SLURM_JOBID"
echo "PLCR path: $PLCR"
echo "Test performed on: "`date`
echo "Testing container: $CONT"
SHA=`dd bs=1M if=$PLCR/images/$CONT 2>/dev/null | sha256sum | cut -d' ' -f1`
echo "Container checksum: $SHA"
cd $TMPDIR
cat > input << EOF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EOF
cat input | base64 -d | gzip -d > input.dat
export OMP_PROC_BIND=close
export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK
export NUM_THREADS=$SLURM_CPUS_PER_TASK
export PSI_SCRATCH="$TMPDIR/"
time srun --cpu-bind=cores singularity -s run -B $PWD:/host_pwd -B "$TMPDIR/" --pwd /host_pwd $PLCR/images/$CONT psi4 -i input.dat -o output.dat -n $SLURM_CPUS_PER_TASK -s "$TMPDIR/" #NTASKS
RC=$?
grep 'Wall Time:' timer.dat | tail -1 | awk '{print $3" s"}' > result
echo "Test completed, rc=$RC, " $(cat result)
test results
PLCR test: plcr-psi4-cpu-test-2
PLCR jobid: 396632
PLCR path: /net/pr2/plcr
Test performed on: pią, 13 maj 2022, 16:03:10 CEST
Testing container: Singularity.PSI4-1.3.2-foss-2021b-Python-3.9.6.localimage.sif
Container checksum: e967388882924d6fe0f4d294f656457db459877e1e3914bf69a1015d5b9f188b
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.3.2 release
Git: Rev {} zzzzzzz
R. M. Parrish, L. A. Burns, D. G. A. Smith, A. C. Simmonett,
A. E. DePrince III, E. G. Hohenstein, U. Bozkaya, A. Yu. Sokolov,
R. Di Remigio, R. M. Richard, J. F. Gonthier, A. M. James,
H. R. McAlexander, A. Kumar, M. Saitow, X. Wang, B. P. Pritchard,
P. Verma, H. F. Schaefer III, K. Patkowski, R. A. King, E. F. Valeev,
F. A. Evangelista, J. M. Turney, T. D. Crawford, and C. D. Sherrill,
J. Chem. Theory Comput. 13(7) pp 3185--3197 (2017).
(doi: 10.1021/acs.jctc.7b00174)
Additional Contributions by
P. Kraus, H. Kruse, M. H. Lechner, M. C. Schieber, R. A. Shaw,
A. Alenaizan, R. Galvelis, Z. L. Glick, S. Lehtola, and J. P. Misiewicz
-----------------------------------------------------------------------
Psi4 started on: Friday, 13 May 2022 04:03PM
Process ID: 2602142
Host: ac0007
PSIDATADIR: /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4
Memory: 500.0 MiB
Threads: 38
==> Input File <==
--------------------------------------------------------------------------
#! benchmark
memory 140 GB
molecule tnt {
C -1.320448962651 -0.080525397205 0.000000000000
C -0.655097542197 1.177316739584 0.000000000000
C -0.643859317524 -1.301259560419 0.000000000000
H -1.200559962879 -2.234425491866 0.000000000000
C -1.361455700779 2.511003260637 0.000000000000
C 0.765572005649 1.081955193829 0.000000000000
C 1.461492387095 -0.124015115051 0.000000000000
N -2.823248036702 -0.253322123571 0.000000000000
C 0.739931966336 -1.305814332808 0.000000000000
N 1.659339946617 2.288378120754 0.000000000000
H 2.548442729454 -0.129856511476 0.000000000000
N 1.462976881382 -2.599847815303 0.000000000000
O -3.551103041140 0.727673046857 0.000000000000
O -3.232600588446 -1.404958181120 0.000000000000
O 1.150564486835 3.399982417477 0.000000000000
O 2.864150168760 2.078885447432 0.000000000000
O 0.783735305505 -3.616359048832 0.000000000000
O 2.684736179382 -2.552253261716 0.000000000000
H -2.441052205178 2.389420712984 0.000000000000
H -1.045786667154 3.098294820928 0.873553985287
H -1.045786667154 3.098294820928 -0.873553985287
}
set {
basis cc-pvtz
G_CONVERGENCE QCHEM
e_convergence 1.0e-6
parallel true
scf_type df
df_scf_guess true
geom_maxiter 10000
opt_coordinates cartesian
PRINT_OPT_PARAMS true
}
#energy('ccsd')
#optimize('hf')
optimize('b3lyp')
--------------------------------------------------------------------------
Memory set to 130.385 GiB by Python driver.
gradient() will perform analytic gradient computation.
*** tstart() called on ac0007
*** at Fri May 13 16:03:19 2022
=> Loading Basis Set <=
Name: CC-PVTZ
Role: ORBITAL
Keyword: BASIS
atoms 1-3, 5-7, 9 entry C line 186 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz.gbs
atoms 4, 11, 19-21 entry H line 23 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz.gbs
atoms 8, 10, 12 entry N line 224 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz.gbs
atoms 13-18 entry O line 262 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz.gbs
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RKS Reference
38 Threads, 133514 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
C -1.320448962651 -0.080525397205 0.000000000000 12.000000000000
C -0.655097542197 1.177316739584 0.000000000000 12.000000000000
C -0.643859317524 -1.301259560419 0.000000000000 12.000000000000
H -1.200559962879 -2.234425491866 0.000000000000 1.007825032230
C -1.361455700779 2.511003260637 0.000000000000 12.000000000000
C 0.765572005649 1.081955193829 0.000000000000 12.000000000000
C 1.461492387095 -0.124015115051 0.000000000000 12.000000000000
N -2.823248036702 -0.253322123571 0.000000000000 14.003074004430
C 0.739931966336 -1.305814332808 0.000000000000 12.000000000000
N 1.659339946617 2.288378120754 0.000000000000 14.003074004430
H 2.548442729454 -0.129856511476 0.000000000000 1.007825032230
N 1.462976881382 -2.599847815303 0.000000000000 14.003074004430
O -3.551103041140 0.727673046857 0.000000000000 15.994914619570
O -3.232600588446 -1.404958181120 0.000000000000 15.994914619570
O 1.150564486835 3.399982417477 0.000000000000 15.994914619570
O 2.864150168760 2.078885447432 0.000000000000 15.994914619570
O 0.783735305505 -3.616359048832 0.000000000000 15.994914619570
O 2.684736179382 -2.552253261716 0.000000000000 15.994914619570
H -2.441052205178 2.389420712984 0.000000000000 1.007825032230
H -1.045786667154 3.098294820928 0.873553985287 1.007825032230
H -1.045786667154 3.098294820928 -0.873553985287 1.007825032230
Running in cs symmetry.
Rotational constants: A = 0.01806 B = 0.01758 C = 0.00892 [cm^-1]
Rotational constants: A = 541.48387 B = 527.08068 C = 267.52755 [MHz]
Nuclear repulsion = 1094.653492151951696
Charge = 0
Multiplicity = 1
Electrons = 116
Nalpha = 58
Nbeta = 58
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is SAD.
Energy threshold = 1.00e-06
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: CC-PVTZ
Blend: CC-PVTZ
Number of shells: 190
Number of basis function: 550
Number of Cartesian functions: 635
Spherical Harmonics?: true
Max angular momentum: 3
==> DFT Potential <==
=> Composite Functional: B3LYP <=
B3LYP Hyb-GGA Exchange-Correlation Functional
P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994)
Deriv = 1
GGA = TRUE
Meta = FALSE
Exchange Hybrid = TRUE
MP2 Hybrid = FALSE
=> Exchange Functionals <=
0.0800 Slater exchange
0.7200 Becke 88
=> Exact (HF) Exchange <=
0.2000 HF
=> Correlation Functionals <=
0.1900 Vosko, Wilk & Nusair (VWN5_RPA)
0.8100 Lee, Yang & Parr
=> Molecular Quadrature <=
Radial Scheme = TREUTLER
Pruning Scheme = FLAT
Nuclear Scheme = TREUTLER
BS radius alpha = 1
Pruning alpha = 1
Radial Points = 75
Spherical Points = 302
Total Points = 467607
Total Blocks = 3502
Max Points = 256
Max Functions = 419
=> Loading Basis Set <=
Name: (CC-PVTZ AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1-3, 5-7, 9 entry C line 125 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz-jkfit.gbs
atoms 4, 11, 19-21 entry H line 51 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz-jkfit.gbs
atoms 8, 10, 12 entry N line 177 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz-jkfit.gbs
atoms 13-18 entry O line 229 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz-jkfit.gbs
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A' 364 364 0 0 0 0
A" 186 186 0 0 0 0
-------------------------------------------------------
Total 550 550 58 58 58 0
-------------------------------------------------------
==> Integral Setup <==
DFHelper Memory: AOs need 2.591 GiB; user supplied 94.101 GiB. Using in-core AOs.
==> MemDFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 38
Memory [MiB]: 96359
Algorithm: Disk
Schwarz Cutoff: 1E-12
Mask sparsity (%): 23.7607
Fitting Condition: 1E-10
=> Auxiliary Basis Set <=
Basis Set: (CC-PVTZ AUX)
Blend: CC-PVTZ-JKFIT
Number of shells: 450
Number of basis function: 1414
Number of Cartesian functions: 1711
Spherical Harmonics?: true
Max angular momentum: 4
Cached 100.0% of DFT collocation blocks in 3.688 [GiB].
Minimum eigenvalue in the overlap matrix is 3.1594673258E-05.
Using Symmetric Orthogonalization.
SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RKS iter SAD: -885.17759876162461 -8.85178e+02 0.00000e+00
@DF-RKS iter 1: -884.61701724011186 5.60582e-01 3.41613e-03 DIIS
@DF-RKS iter 2: -883.91284782320542 7.04169e-01 4.90936e-03 DIIS
@DF-RKS iter 3: -885.31673427920020 -1.40389e+00 8.78609e-04 DIIS
@DF-RKS iter 4: -885.36113421497180 -4.43999e-02 2.69194e-04 DIIS
@DF-RKS iter 5: -885.36508370756212 -3.94949e-03 1.31540e-04 DIIS
@DF-RKS iter 6: -885.36601963834391 -9.35931e-04 6.29903e-05 DIIS
@DF-RKS iter 7: -885.36624284628408 -2.23208e-04 2.05912e-05 DIIS
@DF-RKS iter 8: -885.36626877621256 -2.59299e-05 4.20155e-06 DIIS
@DF-RKS iter 9: -885.36626973716284 -9.60950e-07 2.56682e-06 DIIS
@DF-RKS iter 10: -885.36627008132552 -3.44163e-07 1.07811e-06 DIIS
@DF-RKS iter 11: -885.36627015718318 -7.58577e-08 2.17605e-07 DIIS
@DF-RKS iter 12: -885.36627015922295 -2.03977e-09 1.30987e-07 DIIS
@DF-RKS iter 13: -885.36627016028274 -1.05979e-09 2.56798e-08 DIIS
@DF-RKS iter 14: -885.36627016031582 -3.30829e-11 1.31078e-08 DIIS
@DF-RKS iter 15: -885.36627016032685 -1.10276e-11 8.60730e-09 DIIS
Energy and wave function converged.
==> Post-Iterations <==
Orbital Energies [Eh]
---------------------
Doubly Occupied:
1Ap -19.198203 2Ap -19.197107 3Ap -19.195814
4Ap -19.195003 5Ap -19.194979 6Ap -19.194412
7Ap -14.596496 8Ap -14.593610 9Ap -14.591307
10Ap -10.299485 11Ap -10.296961 12Ap -10.290818
13Ap -10.289675 14Ap -10.261901 15Ap -10.261743
16Ap -10.205842 17Ap -1.269976 18Ap -1.267151
19Ap -1.265207 20Ap -1.096018 21Ap -1.094073
22Ap -1.093837 23Ap -0.956606 24Ap -0.875824
25Ap -0.869847 26Ap -0.792414 27Ap -0.759347
28Ap -0.747525 29Ap -0.705271 30Ap -0.634066
31Ap -0.630340 32Ap -0.602415 1App -0.578168
33Ap -0.575597 2App -0.573487 3App -0.571790
34Ap -0.571142 35Ap -0.563886 36Ap -0.549608
37Ap -0.546317 38Ap -0.527705 39Ap -0.524503
4App -0.466298 40Ap -0.455350 41Ap -0.440447
42Ap -0.430005 5App -0.426964 43Ap -0.359670
6App -0.355357 7App -0.351324 8App -0.350107
44Ap -0.346450 45Ap -0.342765 9App -0.336644
46Ap -0.334209 47Ap -0.331956 10App -0.328087
48Ap -0.321384
Virtual:
11App -0.138342 12App -0.134986 13App -0.115875
14App -0.043613 15App -0.039659 49Ap 0.023998
50Ap 0.037326 51Ap 0.069170 52Ap 0.074063
16App 0.075103 53Ap 0.098472 54Ap 0.113225
17App 0.118235 55Ap 0.124810 56Ap 0.136181
57Ap 0.162302 58Ap 0.164425 59Ap 0.175190
18App 0.208438 60Ap 0.210887 61Ap 0.227237
19App 0.234696 62Ap 0.241648 63Ap 0.246145
64Ap 0.256585 65Ap 0.268467 20App 0.276139
66Ap 0.284530 67Ap 0.295447 21App 0.300750
68Ap 0.303650 69Ap 0.308495 70Ap 0.311427
71Ap 0.332741 72Ap 0.339254 73Ap 0.345677
22App 0.346166 23App 0.365818 74Ap 0.367276
75Ap 0.379311 24App 0.401521 76Ap 0.410824
77Ap 0.420966 25App 0.429039 78Ap 0.430733
79Ap 0.438544 80Ap 0.445562 26App 0.452967
81Ap 0.455442 82Ap 0.460977 83Ap 0.472754
84Ap 0.487779 27App 0.505704 85Ap 0.507135
86Ap 0.519497 28App 0.521625 87Ap 0.533499
29App 0.534310 88Ap 0.546635 30App 0.568147
89Ap 0.570559 90Ap 0.595233 91Ap 0.604585
31App 0.611847 32App 0.615837 92Ap 0.624529
93Ap 0.635254 33App 0.636844 94Ap 0.642746
34App 0.643150 95Ap 0.643771 96Ap 0.662016
35App 0.664381 97Ap 0.678245 36App 0.689298
98Ap 0.698908 99Ap 0.714523 37App 0.715138
100Ap 0.726034 38App 0.727293 101Ap 0.738880
102Ap 0.754522 39App 0.757382 40App 0.769539
103Ap 0.791111 104Ap 0.799331 105Ap 0.813418
106Ap 0.821625 41App 0.843158 107Ap 0.859784
108Ap 0.862520 109Ap 0.878730 110Ap 0.895957
42App 0.898582 111Ap 0.917166 43App 0.923817
112Ap 0.927174 44App 0.928878 113Ap 0.940607
114Ap 0.951982 45App 0.965914 115Ap 0.974259
116Ap 0.996081 46App 0.997176 117Ap 1.005962
118Ap 1.017060 47App 1.028638 119Ap 1.033695
48App 1.051076 49App 1.051970 50App 1.070923
120Ap 1.080530 121Ap 1.102334 122Ap 1.109906
51App 1.144296 123Ap 1.156232 52App 1.159726
124Ap 1.171662 125Ap 1.206184 126Ap 1.226818
53App 1.231163 127Ap 1.235794 128Ap 1.263148
54App 1.278042 129Ap 1.282799 55App 1.289397
56App 1.306512 130Ap 1.317811 131Ap 1.341326
132Ap 1.374479 57App 1.387655 133Ap 1.392936
58App 1.401824 134Ap 1.406697 135Ap 1.412620
136Ap 1.451216 137Ap 1.464535 138Ap 1.466156
59App 1.477717 139Ap 1.479897 60App 1.482990
140Ap 1.489515 61App 1.501920 141Ap 1.511493
142Ap 1.514471 62App 1.527607 143Ap 1.534582
144Ap 1.549423 145Ap 1.567169 146Ap 1.586861
147Ap 1.593651 63App 1.609590 64App 1.629262
65App 1.637726 148Ap 1.643672 149Ap 1.656735
150Ap 1.689365 66App 1.694226 151Ap 1.696593
152Ap 1.698965 153Ap 1.739994 154Ap 1.762084
155Ap 1.783709 156Ap 1.784157 157Ap 1.820840
158Ap 1.834846 159Ap 1.877551 67App 1.902474
160Ap 1.912742 68App 1.949917 161Ap 1.965726
69App 1.977206 162Ap 1.984876 70App 1.993400
163Ap 2.039381 71App 2.063299 164Ap 2.073181
72App 2.075054 73App 2.115200 165Ap 2.121774
74App 2.137847 75App 2.152238 166Ap 2.171601
167Ap 2.184584 168Ap 2.195522 169Ap 2.203255
76App 2.203591 170Ap 2.224784 77App 2.229748
171Ap 2.239420 172Ap 2.244247 173Ap 2.259983
174Ap 2.286069 175Ap 2.303269 78App 2.309642
176Ap 2.310824 177Ap 2.331288 178Ap 2.348187
179Ap 2.384241 180Ap 2.403612 79App 2.406717
80App 2.409630 81App 2.451687 181Ap 2.457491
182Ap 2.465445 183Ap 2.474832 184Ap 2.503494
82App 2.538080 185Ap 2.551112 83App 2.615196
186Ap 2.625647 187Ap 2.636240 84App 2.639931
85App 2.661900 188Ap 2.664315 86App 2.683526
189Ap 2.685812 87App 2.721593 190Ap 2.723992
88App 2.732359 191Ap 2.750992 192Ap 2.768488
89App 2.773750 90App 2.800373 193Ap 2.822341
91App 2.836762 194Ap 2.848552 195Ap 2.860004
196Ap 2.861615 92App 2.867321 93App 2.881540
197Ap 2.886079 94App 2.886480 95App 2.910883
198Ap 2.916791 96App 2.925037 199Ap 2.930904
200Ap 2.940285 201Ap 2.972728 97App 2.977913
202Ap 2.982539 203Ap 2.997871 204Ap 2.999229
98App 3.014366 205Ap 3.029862 99App 3.042932
206Ap 3.045448 100App 3.082784 207Ap 3.085786
208Ap 3.096716 101App 3.121426 209Ap 3.126948
210Ap 3.142947 102App 3.158715 103App 3.165041
211Ap 3.168771 212Ap 3.229150 104App 3.242905
213Ap 3.251757 105App 3.286863 214Ap 3.290369
106App 3.308648 215Ap 3.309255 216Ap 3.317952
107App 3.338792 217Ap 3.357814 218Ap 3.362503
108App 3.365889 219Ap 3.386416 220Ap 3.408611
221Ap 3.412677 109App 3.423615 222Ap 3.435749
110App 3.440716 111App 3.458978 112App 3.472152
223Ap 3.494949 224Ap 3.509810 113App 3.554633
225Ap 3.568852 226Ap 3.584771 227Ap 3.591563
114App 3.594446 115App 3.607750 116App 3.619404
117App 3.635901 228Ap 3.655534 118App 3.660005
119App 3.677215 229Ap 3.695669 230Ap 3.716979
120App 3.732211 121App 3.733641 231Ap 3.751216
232Ap 3.777573 233Ap 3.790650 234Ap 3.808920
122App 3.810799 235Ap 3.826358 236Ap 3.837648
237Ap 3.859044 238Ap 3.867906 239Ap 3.878272
123App 3.890771 240Ap 3.892885 241Ap 3.924151
124App 3.924476 125App 3.940835 242Ap 3.952794
243Ap 3.968367 126App 3.970265 244Ap 3.994282
127App 3.995407 245Ap 4.001085 128App 4.002307
246Ap 4.019466 129App 4.019658 247Ap 4.027358
248Ap 4.058621 249Ap 4.071623 130App 4.077154
131App 4.100008 250Ap 4.102191 132App 4.111218
251Ap 4.117776 133App 4.133196 252Ap 4.141550
253Ap 4.161579 134App 4.186677 254Ap 4.186690
255Ap 4.205926 256Ap 4.211269 135App 4.213492
257Ap 4.217839 136App 4.245022 258Ap 4.246047
137App 4.267999 259Ap 4.268641 260Ap 4.301048
138App 4.341405 261Ap 4.355965 262Ap 4.374345
139App 4.399123 263Ap 4.427192 140App 4.447062
264Ap 4.454890 265Ap 4.466717 266Ap 4.487287
141App 4.519216 267Ap 4.554622 268Ap 4.559484
269Ap 4.565962 270Ap 4.579552 142App 4.581811
271Ap 4.591719 272Ap 4.598189 143App 4.604806
273Ap 4.652072 144App 4.660282 145App 4.662553
274Ap 4.681920 146App 4.693784 275Ap 4.706489
276Ap 4.729373 147App 4.731483 148App 4.736451
149App 4.769652 277Ap 4.783541 150App 4.793066
278Ap 4.803485 279Ap 4.824030 151App 4.849721
280Ap 4.852406 281Ap 4.883583 282Ap 4.926800
283Ap 4.931802 284Ap 4.988609 285Ap 5.006781
286Ap 5.024435 152App 5.047155 287Ap 5.053011
153App 5.064543 288Ap 5.082356 154App 5.090894
155App 5.092508 289Ap 5.095744 156App 5.104984
157App 5.109514 290Ap 5.118894 158App 5.119194
291Ap 5.132299 292Ap 5.148337 159App 5.151967
293Ap 5.167993 294Ap 5.200514 295Ap 5.205068
160App 5.212319 296Ap 5.222579 161App 5.243681
297Ap 5.251990 162App 5.268665 298Ap 5.269799
163App 5.278646 299Ap 5.278942 300Ap 5.286986
164App 5.292717 301Ap 5.327078 302Ap 5.335994
303Ap 5.390899 304Ap 5.419119 305Ap 5.458928
306Ap 5.465942 307Ap 5.526485 165App 5.564997
166App 5.576930 308Ap 5.590559 167App 5.590925
309Ap 5.602495 310Ap 5.621434 311Ap 5.636343
312Ap 5.702808 313Ap 5.782689 314Ap 5.796370
168App 5.824372 315Ap 5.876829 316Ap 5.903654
317Ap 5.940320 318Ap 5.987384 319Ap 6.032412
320Ap 6.131815 169App 6.191821 170App 6.208818
171App 6.217094 172App 6.246370 173App 6.254830
174App 6.278387 175App 6.297965 176App 6.300781
177App 6.312561 321Ap 6.314092 322Ap 6.344338
323Ap 6.376154 324Ap 6.392373 178App 6.408116
179App 6.426845 325Ap 6.429318 180App 6.432400
326Ap 6.441852 327Ap 6.454233 328Ap 6.488859
329Ap 6.509473 330Ap 6.529629 331Ap 6.617372
332Ap 6.641316 333Ap 6.682028 181App 6.810593
182App 6.813747 183App 6.817573 184App 6.832298
334Ap 6.834610 185App 6.835932 186App 6.842125
335Ap 6.849956 336Ap 6.895390 337Ap 7.039534
338Ap 7.051069 339Ap 7.058008 340Ap 7.152246
341Ap 7.156345 342Ap 7.170901 343Ap 7.182956
344Ap 7.192045 345Ap 7.207913 346Ap 7.482224
347Ap 7.508890 348Ap 7.555447 349Ap 8.053885
350Ap 9.209371 351Ap 9.356359 352Ap 9.399623
353Ap 11.597101 354Ap 11.789955 355Ap 12.210809
356Ap 12.510450 357Ap 12.784779 358Ap 13.245774
359Ap 13.382880 360Ap 13.475023 361Ap 13.545413
362Ap 13.835205 363Ap 14.002782 364Ap 14.922587
Final Occupation by Irrep:
Ap App
DOCC [ 48, 10 ]
@DF-RKS Final Energy: -885.36627016032685
=> Energetics <=
Nuclear Repulsion Energy = 1094.6534921519516956
One-Electron Energy = -3380.8372645964700496
Two-Electron Energy = 1491.3516662984322920
DFT Exchange-Correlation Energy = -90.5341640142405026
Empirical Dispersion Energy = 0.0000000000000000
VV10 Nonlocal Energy = 0.0000000000000000
Total Energy = -885.3662701603268488
Computation Completed
Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0]
Properties computed using the SCF density matrix
Nuclear Dipole Moment: [e a0]
X: -2.9831 Y: 5.8278 Z: 0.0000
Electronic Dipole Moment: [e a0]
X: 2.6647 Y: -5.2575 Z: 0.0000
Dipole Moment: [e a0]
X: -0.3184 Y: 0.5702 Z: 0.0000 Total: 0.6531
Dipole Moment: [D]
X: -0.8093 Y: 1.4493 Z: 0.0000 Total: 1.6600
*** tstop() called on ac0007 at Fri May 13 16:03:58 2022
Module time:
user time = 415.45 seconds = 6.92 minutes
system time = 34.31 seconds = 0.57 minutes
total time = 39 seconds = 0.65 minutes
Total time:
user time = 415.45 seconds = 6.92 minutes
system time = 34.31 seconds = 0.57 minutes
total time = 39 seconds = 0.65 minutes
*** tstart() called on ac0007
*** at Fri May 13 16:03:58 2022
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
C -1.320448962651 -0.080525397205 0.000000000000 12.000000000000
C -0.655097542197 1.177316739584 0.000000000000 12.000000000000
C -0.643859317524 -1.301259560419 0.000000000000 12.000000000000
H -1.200559962879 -2.234425491866 0.000000000000 1.007825032230
C -1.361455700779 2.511003260637 0.000000000000 12.000000000000
C 0.765572005649 1.081955193829 0.000000000000 12.000000000000
C 1.461492387095 -0.124015115051 0.000000000000 12.000000000000
N -2.823248036702 -0.253322123571 0.000000000000 14.003074004430
C 0.739931966336 -1.305814332808 0.000000000000 12.000000000000
N 1.659339946617 2.288378120754 0.000000000000 14.003074004430
H 2.548442729454 -0.129856511476 0.000000000000 1.007825032230
N 1.462976881382 -2.599847815303 0.000000000000 14.003074004430
O -3.551103041140 0.727673046857 0.000000000000 15.994914619570
O -3.232600588446 -1.404958181120 0.000000000000 15.994914619570
O 1.150564486835 3.399982417477 0.000000000000 15.994914619570
O 2.864150168760 2.078885447432 0.000000000000 15.994914619570
O 0.783735305505 -3.616359048832 0.000000000000 15.994914619570
O 2.684736179382 -2.552253261716 0.000000000000 15.994914619570
H -2.441052205178 2.389420712984 0.000000000000 1.007825032230
H -1.045786667154 3.098294820928 0.873553985287 1.007825032230
H -1.045786667154 3.098294820928 -0.873553985287 1.007825032230
Nuclear repulsion = 1094.653492151951696
==> Basis Set <==
Basis Set: CC-PVTZ
Blend: CC-PVTZ
Number of shells: 190
Number of basis function: 550
Number of Cartesian functions: 635
Spherical Harmonics?: true
Max angular momentum: 3
==> DFJKGrad: Density-Fitted SCF Gradients <==
Gradient: 1
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 38
Integrals threads: 38
Memory [MiB]: 100135
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-10
=> Auxiliary Basis Set <=
Basis Set: (CC-PVTZ AUX)
Blend: CC-PVTZ-JKFIT
Number of shells: 450
Number of basis function: 1414
Number of Cartesian functions: 1711
Spherical Harmonics?: true
Max angular momentum: 4
==> DFT Potential <==
=> Composite Functional: B3LYP <=
B3LYP Hyb-GGA Exchange-Correlation Functional
P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994)
Deriv = 1
GGA = TRUE
Meta = FALSE
Exchange Hybrid = TRUE
MP2 Hybrid = FALSE
=> Exchange Functionals <=
0.0800 Slater exchange
0.7200 Becke 88
=> Exact (HF) Exchange <=
0.2000 HF
=> Correlation Functionals <=
0.1900 Vosko, Wilk & Nusair (VWN5_RPA)
0.8100 Lee, Yang & Parr
=> Molecular Quadrature <=
Radial Scheme = TREUTLER
Pruning Scheme = FLAT
Nuclear Scheme = TREUTLER
BS radius alpha = 1
Pruning alpha = 1
Radial Points = 75
Spherical Points = 302
Total Points = 467607
Total Blocks = 3502
Max Points = 256
Max Functions = 419
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.004800370014 0.001153489720 0.000000000000
2 -0.001648920367 0.003185003091 0.000000000000
3 -0.000783137718 -0.000624161471 0.000000000000
4 -0.003756285291 -0.006090760177 0.000000000000
5 0.001364237891 -0.003366322272 0.000000000000
6 0.001400372320 0.004666940211 0.000000000000
7 0.001061605700 0.000155779194 0.000000000000
8 0.002571345975 0.000472580474 0.000000000000
9 0.002654321155 -0.004767988665 0.000000000000
10 -0.000998926859 -0.002136438972 0.000000000000
11 0.007116729929 0.000052595014 0.000000000000
12 -0.000626112192 0.001108154641 0.000000000000
13 -0.003044236617 0.005633528772 0.000000000000
14 -0.001044208596 -0.005920041954 0.000000000000
15 -0.003921899965 0.005456687049 0.000000000000
16 0.005465253680 -0.002044553030 0.000000000000
17 -0.004360978369 -0.004205081706 0.000000000000
18 0.005833055083 0.001455695489 0.000000000000
19 -0.007466836508 -0.001505896464 0.000000000000
20 0.002474996020 0.003692534673 0.005001793288
21 0.002474996020 0.003692534673 -0.005001793288
*** tstop() called on ac0007 at Fri May 13 16:04:12 2022
Module time:
user time = 257.46 seconds = 4.29 minutes
system time = 3.84 seconds = 0.06 minutes
total time = 14 seconds = 0.23 minutes
Total time:
user time = 672.91 seconds = 11.22 minutes
system time = 38.15 seconds = 0.64 minutes
total time = 53 seconds = 0.88 minutes
-----------------------------------------
OPTKING 2.0: for geometry optimizations
- R.A. King, Bethel University
-----------------------------------------
dynamic level = 0
conv_max_force = 3.00e-04
conv_rms_force = 0.00e+00
conv_max_DE = 1.00e-06
conv_max_disp = 1.20e-03
conv_rms_disp = 0.00e+00
SD Hessian = 1.00e+00
scale_connectivity = 1.30e+00
interfragment_scale_connectivity = 1.80e+00
fragment_mode = single
interfragment_mode = fixed
intcos_generate_exit = false
print_params = true
print_lvl = 1
ensure_bt_convergence = false
rfo_follow_root = false
rfo_root = 0
rfo_normalization_max = 1.00e+02
rsrfo_alpha_max = 1.000e+08
step_type = RFO
opt. coordinates = Cartesian
linesearch_static_N = 8
linesearch_static_min = 1.000e-03
linesearch_static_max = 1.000e-01
consecutive_backsteps = 0
intrafragment_H = Lindh
interfragment_H = Default
H_update = BFGS
H_update_use_last = 2
freeze_intrafragment = false
intrafragment_step_limit= 5.00e-01
interfragment_step_limit= 5.00e-01
add_auxiliary_bonds = true
H_guess_every = false
auxiliary_bond_factor = 2.50e+00
H_update_limit = true
H_update_limit_scale = 5.00e-01
H_update_limit_max = 1.00e+00
H_update_den_tol = 1.00e-07
interfragment_distance_inverse= false
write_final_step_geometry= false
maximum_H_bond_distance= 4.30e+00
read_cartesian_H = false
fb_fragments = false
fb_fragments_only = false
frozen_distance:
frozen_bend:
frozen_dihedral:
frozen_cartesian:
fixed_distance:
fixed_bend:
fixed_dihedral:
print_trajectory_xyz_file = false
Internal coordinates to be generated automatically.
Detected frag 1 with atoms: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20
21
---Fragment 1 Bond Connectivity---
1 : 2 3 8
2 : 1 5 6
3 : 1 4 9
4 : 3
5 : 2 19 20 21
6 : 2 7 10
7 : 6 9 11
8 : 1 13 14
9 : 3 7 12
10 : 6 15 16
11 : 7
12 : 9 17 18
13 : 8
14 : 8
15 : 10
16 : 10
17 : 12
18 : 12
19 : 5
20 : 5
21 : 5
---Fragment 1 Geometry and Gradient---
C -2.4952869021 -0.1521709469 0.0000000000
C -1.2379549402 2.2248062007 0.0000000000
C -1.2167177734 -2.4590241873 0.0000000000
H -2.2687295270 -4.2224522274 0.0000000000
C -2.5727784064 4.7451084627 0.0000000000
C 1.4467214200 2.0445989964 0.0000000000
C 2.7618203461 -0.2343546029 0.0000000000
N -5.3351655736 -0.4787094351 0.0000000000
C 1.3982687678 -2.4676314597 0.0000000000
N 3.1356980481 4.3244079197 0.0000000000
H 4.8158588051 -0.2453932423 0.0000000000
N 2.7646256337 -4.9130003388 0.0000000000
O -6.7106121910 1.3751027674 0.0000000000
O -6.1087297852 -2.6549861800 0.0000000000
O 2.1742517698 6.4250356004 0.0000000000
O 5.4124594011 3.9285241418 0.0000000000
O 1.4810450823 -6.8339281736 0.0000000000
O 5.0734160981 -4.8230596674 0.0000000000
H -4.6129201257 4.5153507460 0.0000000000
H -1.9762503866 5.8549286675 1.6507777880
H -1.9762503866 5.8549286675 -1.6507777880
-0.0048003700 0.0011534897 0.0000000000
-0.0016489204 0.0031850031 0.0000000000
-0.0007831377 -0.0006241615 0.0000000000
-0.0037562853 -0.0060907602 0.0000000000
0.0013642379 -0.0033663223 0.0000000000
0.0014003723 0.0046669402 0.0000000000
0.0010616057 0.0001557792 0.0000000000
0.0025713460 0.0004725805 0.0000000000
0.0026543212 -0.0047679887 0.0000000000
-0.0009989269 -0.0021364390 0.0000000000
0.0071167299 0.0000525950 0.0000000000
-0.0006261122 0.0011081546 0.0000000000
-0.0030442366 0.0056335288 0.0000000000
-0.0010442086 -0.0059200420 0.0000000000
-0.0039219000 0.0054566870 0.0000000000
0.0054652537 -0.0020445530 0.0000000000
-0.0043609784 -0.0042050817 0.0000000000
0.0058330551 0.0014556955 0.0000000000
-0.0074668365 -0.0015058965 0.0000000000
0.0024749960 0.0036925347 0.0050017933
0.0024749960 0.0036925347 -0.0050017933
Previous optimization step data not found. Starting new optimization.
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,X) = -2.495287 -1.320449
R(1,Y) = -0.152171 -0.080525
R(1,Z) = 0.000000 0.000000
R(2,X) = -1.237955 -0.655098
R(2,Y) = 2.224806 1.177317
R(2,Z) = 0.000000 0.000000
R(3,X) = -1.216718 -0.643859
R(3,Y) = -2.459024 -1.301260
R(3,Z) = 0.000000 0.000000
R(4,X) = -2.268730 -1.200560
R(4,Y) = -4.222452 -2.234425
R(4,Z) = 0.000000 0.000000
R(5,X) = -2.572778 -1.361456
R(5,Y) = 4.745108 2.511003
R(5,Z) = 0.000000 0.000000
R(6,X) = 1.446721 0.765572
R(6,Y) = 2.044599 1.081955
R(6,Z) = 0.000000 0.000000
R(7,X) = 2.761820 1.461492
R(7,Y) = -0.234355 -0.124015
R(7,Z) = 0.000000 0.000000
R(8,X) = -5.335166 -2.823248
R(8,Y) = -0.478709 -0.253322
R(8,Z) = 0.000000 0.000000
R(9,X) = 1.398269 0.739932
R(9,Y) = -2.467631 -1.305814
R(9,Z) = 0.000000 0.000000
R(10,X) = 3.135698 1.659340
R(10,Y) = 4.324408 2.288378
R(10,Z) = 0.000000 0.000000
R(11,X) = 4.815859 2.548443
R(11,Y) = -0.245393 -0.129857
R(11,Z) = 0.000000 0.000000
R(12,X) = 2.764626 1.462977
R(12,Y) = -4.913000 -2.599848
R(12,Z) = 0.000000 0.000000
R(13,X) = -6.710612 -3.551103
R(13,Y) = 1.375103 0.727673
R(13,Z) = 0.000000 0.000000
R(14,X) = -6.108730 -3.232601
R(14,Y) = -2.654986 -1.404958
R(14,Z) = 0.000000 0.000000
R(15,X) = 2.174252 1.150564
R(15,Y) = 6.425036 3.399982
R(15,Z) = 0.000000 0.000000
R(16,X) = 5.412459 2.864150
R(16,Y) = 3.928524 2.078885
R(16,Z) = 0.000000 0.000000
R(17,X) = 1.481045 0.783735
R(17,Y) = -6.833928 -3.616359
R(17,Z) = 0.000000 0.000000
R(18,X) = 5.073416 2.684736
R(18,Y) = -4.823060 -2.552253
R(18,Z) = 0.000000 0.000000
R(19,X) = -4.612920 -2.441052
R(19,Y) = 4.515351 2.389421
R(19,Z) = 0.000000 0.000000
R(20,X) = -1.976250 -1.045787
R(20,Y) = 5.854929 3.098295
R(20,Z) = 1.650778 0.873554
R(21,X) = -1.976250 -1.045787
R(21,Y) = 5.854929 3.098295
R(21,Z) = -1.650778 -0.873554
Current energy : -885.3662701603
Using model Hessian from Lindh (1995).
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,2) = 2.689034 1.422976
R(1,3) = 2.637482 1.395695
R(1,8) = 2.858590 1.512701
R(2,5) = 2.851960 1.509192
R(2,6) = 2.690718 1.423866
R(3,4) = 2.053389 1.086607
R(3,9) = 2.615001 1.383799
R(5,19) = 2.053038 1.086421
R(5,20) = 2.076683 1.098934
R(5,21) = 2.076683 1.098934
R(6,7) = 2.631181 1.392361
R(6,10) = 2.837282 1.501425
R(7,9) = 2.616639 1.384666
R(7,11) = 2.054068 1.086966
R(8,13) = 2.308349 1.221525
R(8,14) = 2.309671 1.222225
R(9,12) = 2.801207 1.482335
R(10,15) = 2.310198 1.222504
R(10,16) = 2.310923 1.222888
R(12,17) = 2.310312 1.222565
R(12,18) = 2.310542 1.222686
R(13,19) = 3.776436 1.998404
R(19,20) = 3.386970 1.792307
R(19,21) = 3.386970 1.792307
R(20,21) = 3.301556 1.747108
B(1,2,5) = 2.167976 124.215873
B(1,2,6) = 1.990321 114.036983
B(1,3,4) = 2.097599 120.183551
B(1,3,9) = 2.080187 119.185920
B(1,8,13) = 2.094649 120.014530
B(1,8,14) = 2.026801 116.127161
B(2,1,3) = 2.148945 123.125505
B(2,1,8) = 2.171825 124.436414
B(2,5,19) = 1.945719 111.481470
B(2,5,20) = 1.915404 109.744563
B(2,5,21) = 1.915404 109.744563
B(2,6,7) = 2.161203 123.827820
B(2,6,10) = 2.141386 122.692393
B(3,1,8) = 1.962415 112.438081
B(3,9,7) = 2.115654 121.218019
B(3,9,12) = 2.083626 119.382990
B(4,3,9) = 2.105400 120.630529
B(5,2,6) = 2.124889 121.747144
B(5,19,13) = 2.271869 130.168496
B(5,19,20) = 0.613138 35.130230
B(5,19,21) = 0.613138 35.130230
B(5,20,19) = 0.605149 34.672507
B(5,20,21) = 0.651936 37.353181
B(5,21,19) = 0.605149 34.672507
B(5,21,20) = 0.651936 37.353181
B(6,7,9) = 2.070061 118.605754
B(6,7,11) = 2.099553 120.295549
B(6,10,15) = 2.074744 118.874103
B(6,10,16) = 2.036251 116.668594
B(7,6,10) = 1.980596 113.479787
B(7,9,12) = 2.083906 119.398991
B(8,13,19) = 1.914333 109.683216
B(9,7,11) = 2.113571 121.098697
B(9,12,17) = 2.042985 117.054411
B(9,12,18) = 2.041399 116.963528
B(13,8,14) = 2.161735 123.858308
B(13,19,20) = 2.436111 139.578852
B(13,19,21) = 2.436111 139.578852
B(15,10,16) = 2.172190 124.457303
B(17,12,18) = 2.198802 125.982060
B(19,5,20) = 1.923305 110.197263
B(19,5,21) = 1.923305 110.197263
B(19,20,21) = 1.061697 60.830771
B(19,21,20) = 1.061697 60.830771
B(20,5,21) = 1.837721 105.293639
B(20,19,21) = 1.018198 58.338458
D(1,2,5,19) = 0.000000 0.000000
D(1,2,5,20) = 2.135842 122.374724
D(1,2,5,21) = -2.135842 -122.374724
D(1,2,6,7) = 0.000000 0.000000
D(1,2,6,10) = 3.141593 180.000000
D(1,3,9,7) = 0.000000 0.000000
D(1,3,9,12) = 3.141593 180.000000
D(1,8,13,19) = 0.000000 0.000000
D(2,1,3,4) = 3.141593 180.000000
D(2,1,3,9) = 0.000000 0.000000
D(2,1,8,13) = 0.000000 0.000000
D(2,1,8,14) = 3.141593 180.000000
D(2,5,19,13) = 0.000000 0.000000
D(2,5,19,20) = 2.131290 122.113934
D(2,5,19,21) = -2.131290 -122.113934
D(2,5,20,19) = -2.149104 -123.134587
D(2,5,20,21) = 2.060377 118.050933
D(2,5,21,19) = 2.149104 123.134587
D(2,5,21,20) = -2.060377 -118.050933
D(2,6,7,9) = 0.000000 0.000000
D(2,6,7,11) = 3.141593 180.000000
D(2,6,10,15) = 0.000000 0.000000
D(2,6,10,16) = 3.141593 180.000000
D(3,1,2,5) = 3.141593 180.000000
D(3,1,2,6) = 0.000000 0.000000
D(3,1,8,13) = 3.141593 180.000000
D(3,1,8,14) = 0.000000 0.000000
D(3,9,7,6) = 0.000000 0.000000
D(3,9,7,11) = 3.141593 180.000000
D(3,9,12,17) = 0.000000 0.000000
D(3,9,12,18) = 3.141593 180.000000
D(4,3,1,8) = 0.000000 0.000000
D(4,3,9,7) = 3.141593 180.000000
D(4,3,9,12) = 0.000000 0.000000
D(5,2,1,8) = 0.000000 0.000000
D(5,2,6,7) = 3.141593 180.000000
D(5,2,6,10) = 0.000000 0.000000
D(5,19,13,8) = 0.000000 0.000000
D(5,19,20,21) = 0.654562 37.503628
D(5,19,21,20) = -0.654562 -37.503628
D(5,20,19,13) = 1.630900 93.443698
D(5,20,19,21) = -0.654562 -37.503628
D(5,20,21,19) = 0.607529 34.808829
D(5,21,19,13) = -1.630900 -93.443698
D(5,21,19,20) = 0.654562 37.503628
D(5,21,20,19) = -0.607529 -34.808829
D(6,2,1,8) = 3.141593 180.000000
D(6,2,5,19) = 3.141593 180.000000
D(6,2,5,20) = -1.005751 -57.625276
D(6,2,5,21) = 1.005751 57.625276
D(6,7,9,12) = 3.141593 180.000000
D(7,6,10,15) = 3.141593 180.000000
D(7,6,10,16) = 0.000000 0.000000
D(7,9,12,17) = 3.141593 180.000000
D(7,9,12,18) = 0.000000 0.000000
D(8,1,3,9) = 3.141593 180.000000
D(8,13,19,20) = -0.850607 -48.736216
D(8,13,19,21) = 0.850607 48.736216
D(9,7,6,10) = 3.141593 180.000000
D(10,6,7,11) = 0.000000 0.000000
D(11,7,9,12) = 0.000000 0.000000
D(13,19,5,20) = -2.131290 -122.113934
D(13,19,5,21) = 2.131290 122.113934
D(13,19,20,21) = 2.285462 130.947326
D(13,19,21,20) = -2.285462 -130.947326
D(14,8,13,19) = 3.141593 180.000000
D(19,5,20,21) = -2.073704 -118.814480
D(19,5,21,20) = 2.073704 118.814480
D(19,20,5,21) = 2.073704 118.814480
D(19,21,5,20) = -2.073704 -118.814480
D(20,5,19,21) = 2.020605 115.772132
D(20,19,5,21) = -2.020605 -115.772132
Taking RFO optimization step.
Going to follow RFO solution 1.
Using RFO vector 1.
Norm of target step-size 0.08895
Projected energy change by RFO approximation: -0.0010030498
Back-transformation to cartesian coordinates...
Successfully converged to displaced geometry.
--- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG ---
---------------------------------------------------------------------------
Coordinate Previous Force Change New
---------- -------- ------ ------ ------
1 R(1,X) = -1.320449 0.039549 0.005879 -1.314570
2 R(1,Y) = -0.080525 -0.009503 -0.001433 -0.081958
3 R(1,Z) = 0.000000 0.000000 0.000000 0.000000
4 R(2,X) = -0.655098 0.013585 0.000710 -0.654388
5 R(2,Y) = 1.177317 -0.026240 -0.004580 1.172736
6 R(2,Z) = 0.000000 0.000000 0.000000 0.000000
7 R(3,X) = -0.643859 0.006452 0.005595 -0.638265
8 R(3,Y) = -1.301260 0.005142 0.005242 -1.296017
9 R(3,Z) = 0.000000 0.000000 0.000000 0.000000
10 R(4,X) = -1.200560 0.030947 0.011503 -1.189057
11 R(4,Y) = -2.234425 0.050180 0.010748 -2.223678
12 R(4,Z) = 0.000000 0.000000 0.000000 0.000000
13 R(5,X) = -1.361456 -0.011240 -0.000632 -1.362088
14 R(5,Y) = 2.511003 0.027734 -0.008789 2.502214
15 R(5,Z) = 0.000000 0.000000 0.000000 0.000000
16 R(6,X) = 0.765572 -0.011537 -0.004162 0.761410
17 R(6,Y) = 1.081955 -0.038450 -0.002663 1.079292
18 R(6,Z) = 0.000000 0.000000 0.000000 0.000000
19 R(7,X) = 1.461492 -0.008746 -0.006343 1.455149
20 R(7,Y) = -0.124015 -0.001283 0.002993 -0.121023
21 R(7,Z) = 0.000000 0.000000 0.000000 0.000000
22 R(8,X) = -2.823248 -0.021185 0.008055 -2.815193
23 R(8,Y) = -0.253322 -0.003893 -0.005491 -0.258813
24 R(8,Z) = 0.000000 0.000000 0.000000 0.000000
25 R(9,X) = 0.739932 -0.021868 -0.000735 0.739197
26 R(9,Y) = -1.305814 0.039282 0.007001 -1.298813
27 R(9,Z) = 0.000000 0.000000 0.000000 0.000000
28 R(10,X) = 1.659340 0.008230 -0.002651 1.656688
29 R(10,Y) = 2.288378 0.017602 -0.005595 2.282783
30 R(10,Z) = 0.000000 0.000000 0.000000 0.000000
31 R(11,X) = 2.548443 -0.058633 -0.014062 2.534381
32 R(11,Y) = -0.129857 -0.000433 0.003977 -0.125879
33 R(11,Z) = 0.000000 0.000000 0.000000 0.000000
34 R(12,X) = 1.462977 0.005158 0.000645 1.463622
35 R(12,Y) = -2.599848 -0.009130 0.009929 -2.589919
36 R(12,Z) = 0.000000 0.000000 0.000000 0.000000
37 R(13,X) = -3.551103 0.025081 0.006778 -3.544326
38 R(13,Y) = 0.727673 -0.046413 -0.010520 0.717153
39 R(13,Z) = 0.000000 0.000000 -0.000000 -0.000000
40 R(14,X) = -3.232601 0.008603 0.010238 -3.222363
41 R(14,Y) = -1.404958 0.048774 -0.002985 -1.407943
42 R(14,Z) = 0.000000 0.000000 -0.000000 -0.000000
43 R(15,X) = 1.150564 0.032311 0.003195 1.153759
44 R(15,Y) = 3.399982 -0.044956 -0.006697 3.393285
45 R(15,Z) = 0.000000 0.000000 0.000000 0.000000
46 R(16,X) = 2.864150 -0.045027 -0.005818 2.858332
47 R(16,Y) = 2.078885 0.016845 -0.006348 2.072537
48 R(16,Z) = 0.000000 0.000000 0.000000 0.000000
49 R(17,X) = 0.783735 0.035929 0.005780 0.789515
50 R(17,Y) = -3.616359 0.034644 0.010200 -3.606159
51 R(17,Z) = 0.000000 0.000000 0.000000 0.000000
52 R(18,X) = 2.684736 -0.048057 -0.002438 2.682298
53 R(18,Y) = -2.552253 -0.011993 0.010163 -2.542090
54 R(18,Z) = 0.000000 0.000000 0.000000 0.000000
55 R(19,X) = -2.441052 0.061517 0.007426 -2.433626
56 R(19,Y) = 2.389421 0.012407 -0.007062 2.382359
57 R(19,Z) = 0.000000 0.000000 0.000000 0.000000
58 R(20,X) = -1.045787 -0.020391 -0.007235 -1.053022
59 R(20,Y) = 3.098295 -0.030422 -0.012351 3.085944
60 R(20,Z) = 0.873554 -0.041208 -0.004656 0.868898
61 R(21,X) = -1.045787 -0.020391 -0.007235 -1.053022
62 R(21,Y) = 3.098295 -0.030422 -0.012351 3.085944
63 R(21,Z) = -0.873554 0.041208 0.004656 -0.868898
---------------------------------------------------------------------------
Successfully symmetrized geometry.
==> Convergence Check <==
Measures of convergence in internal coordinates in au.
Criteria marked as inactive (o), active & met (*), and active & unmet ( ).
--------------------------------------------------------------------------------------------- ~
Step Total Energy Delta E MAX Force RMS Force MAX Disp RMS Disp ~
--------------------------------------------------------------------------------------------- ~
Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o ~
--------------------------------------------------------------------------------------------- ~
1 -885.36627016 -8.85e+02 7.47e-03 3.08e-03 o 2.66e-02 1.12e-02 o ~
---------------------------------------------------------------------------------------------
Writing optimization data to binary file.
Structure for next step:
Cartesian Geometry (in Angstrom)
C -1.3145697323 -0.0819581871 0.0000000000
C -0.6543878514 1.1727364921 0.0000000000
C -0.6382645916 -1.2960173798 0.0000000000
H -1.1890573862 -2.2236775489 0.0000000000
C -1.3620880653 2.5022141176 0.0000000000
C 0.7614101615 1.0792918856 0.0000000000
C 1.4551489715 -0.1210226011 0.0000000000
N -2.8151933778 -0.2588126243 0.0000000000
C 0.7391974307 -1.2988130461 0.0000000000
N 1.6566884943 2.2827826216 0.0000000000
H 2.5343805333 -0.1258791126 0.0000000000
N 1.4636219519 -2.5899185160 0.0000000000
O -3.5443255061 0.7171527440 0.0000000000
O -3.2223626570 -1.4079434740 0.0000000000
O 1.1537592386 3.3932850515 0.0000000000
O 2.8583322848 2.0725372311 0.0000000000
O 0.7895150426 -3.6061593516 0.0000000000
O 2.6822983947 -2.5420898437 0.0000000000
H -2.4336264420 2.3823591551 0.0000000000
H -1.0530218623 3.0859441515 0.8688978926
H -1.0530218623 3.0859441515 -0.8688978926
--------------------------
OPTKING Finished Execution
--------------------------
Structure for next step:
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
C -1.316166137668 -0.081257361982 0.000000000000
C -0.655984254219 1.173437322089 0.000000000000
C -0.639860994298 -1.295316559535 0.000000000000
H -1.190653791130 -2.222976732276 0.000000000000
C -1.363684470834 2.502914952844 0.000000000000
C 0.759813764221 1.079992715210 0.000000000000
C 1.453552577001 -0.120321776153 0.000000000000
N -2.816789789136 -0.258111799896 0.000000000000
C 0.737601033330 -1.298112225791 0.000000000000
N 1.655092100630 2.283483455945 0.000000000000
H 2.532784143049 -0.125178287646 0.000000000000
N 1.462025557415 -2.589217700817 0.000000000000
O -3.545921920209 0.717853572183 0.000000000000
O -3.223959069882 -1.407242654171 0.000000000000
O 1.152162842891 3.393985890255 0.000000000000
O 2.856735895829 2.073238064659 0.000000000000
O 0.787918645516 -3.605458540397 0.000000000000
O 2.680702005054 -2.541389028281 0.000000000000
H -2.435222851817 2.383059989864 0.000000000000
H -1.054618266628 3.086644988996 0.868897895980
H -1.054618266628 3.086644988996 -0.868897895980
gradient() will perform analytic gradient computation.
*** tstart() called on ac0007
*** at Fri May 13 16:04:12 2022
=> Loading Basis Set <=
Name: CC-PVTZ
Role: ORBITAL
Keyword: BASIS
atoms 1-3, 5-7, 9 entry C line 186 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz.gbs
atoms 4, 11, 19-21 entry H line 23 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz.gbs
atoms 8, 10, 12 entry N line 224 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz.gbs
atoms 13-18 entry O line 262 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz.gbs
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RKS Reference
38 Threads, 133514 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
C -1.316166137668 -0.081257361982 0.000000000000 12.000000000000
C -0.655984254219 1.173437322089 0.000000000000 12.000000000000
C -0.639860994298 -1.295316559535 0.000000000000 12.000000000000
H -1.190653791130 -2.222976732276 0.000000000000 1.007825032230
C -1.363684470834 2.502914952844 0.000000000000 12.000000000000
C 0.759813764221 1.079992715210 0.000000000000 12.000000000000
C 1.453552577001 -0.120321776153 0.000000000000 12.000000000000
N -2.816789789136 -0.258111799896 0.000000000000 14.003074004430
C 0.737601033330 -1.298112225791 0.000000000000 12.000000000000
N 1.655092100630 2.283483455945 0.000000000000 14.003074004430
H 2.532784143049 -0.125178287646 0.000000000000 1.007825032230
N 1.462025557415 -2.589217700817 0.000000000000 14.003074004430
O -3.545921920209 0.717853572183 0.000000000000 15.994914619570
O -3.223959069882 -1.407242654171 0.000000000000 15.994914619570
O 1.152162842891 3.393985890255 0.000000000000 15.994914619570
O 2.856735895829 2.073238064659 0.000000000000 15.994914619570
O 0.787918645516 -3.605458540397 0.000000000000 15.994914619570
O 2.680702005054 -2.541389028281 0.000000000000 15.994914619570
H -2.435222851817 2.383059989864 0.000000000000 1.007825032230
H -1.054618266628 3.086644988996 0.868897895980 1.007825032230
H -1.054618266628 3.086644988996 -0.868897895980 1.007825032230
Running in cs symmetry.
Rotational constants: A = 0.01813 B = 0.01769 C = 0.00897 [cm^-1]
Rotational constants: A = 543.51030 B = 530.35951 C = 268.86182 [MHz]
Nuclear repulsion = 1097.575168649476382
Charge = 0
Multiplicity = 1
Electrons = 116
Nalpha = 58
Nbeta = 58
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is READ.
Energy threshold = 1.00e-06
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: CC-PVTZ
Blend: CC-PVTZ
Number of shells: 190
Number of basis function: 550
Number of Cartesian functions: 635
Spherical Harmonics?: true
Max angular momentum: 3
==> DFT Potential <==
=> Composite Functional: B3LYP <=
B3LYP Hyb-GGA Exchange-Correlation Functional
P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994)
Deriv = 1
GGA = TRUE
Meta = FALSE
Exchange Hybrid = TRUE
MP2 Hybrid = FALSE
=> Exchange Functionals <=
0.0800 Slater exchange
0.7200 Becke 88
=> Exact (HF) Exchange <=
0.2000 HF
=> Correlation Functionals <=
0.1900 Vosko, Wilk & Nusair (VWN5_RPA)
0.8100 Lee, Yang & Parr
=> Molecular Quadrature <=
Radial Scheme = TREUTLER
Pruning Scheme = FLAT
Nuclear Scheme = TREUTLER
BS radius alpha = 1
Pruning alpha = 1
Radial Points = 75
Spherical Points = 302
Total Points = 467609
Total Blocks = 3511
Max Points = 256
Max Functions = 420
=> Loading Basis Set <=
Name: (CC-PVTZ AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1-3, 5-7, 9 entry C line 125 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz-jkfit.gbs
atoms 4, 11, 19-21 entry H line 51 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz-jkfit.gbs
atoms 8, 10, 12 entry N line 177 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz-jkfit.gbs
atoms 13-18 entry O line 229 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz-jkfit.gbs
=> Loading Basis Set <=
Name: CC-PVTZ
Role: ORBITAL
Keyword: BASIS
atoms 1-3, 5-7, 9 entry C line 186 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz.gbs
atoms 4, 11, 19-21 entry H line 23 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz.gbs
atoms 8, 10, 12 entry N line 224 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz.gbs
atoms 13-18 entry O line 262 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz.gbs
Reading orbitals from file 180, no projection.
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A' 364 364 0 0 0 0
A" 186 186 0 0 0 0
-------------------------------------------------------
Total 550 550 58 58 58 0
-------------------------------------------------------
==> Integral Setup <==
DFHelper Memory: AOs need 2.597 GiB; user supplied 94.090 GiB. Using in-core AOs.
==> MemDFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 38
Memory [MiB]: 96348
Algorithm: Disk
Schwarz Cutoff: 1E-12
Mask sparsity (%): 23.5868
Fitting Condition: 1E-10
=> Auxiliary Basis Set <=
Basis Set: (CC-PVTZ AUX)
Blend: CC-PVTZ-JKFIT
Number of shells: 450
Number of basis function: 1414
Number of Cartesian functions: 1711
Spherical Harmonics?: true
Max angular momentum: 4
Cached 100.0% of DFT collocation blocks in 3.699 [GiB].
Minimum eigenvalue in the overlap matrix is 3.0563722906E-05.
Using Symmetric Orthogonalization.
SCF Guess: Orbitals guess was supplied from a previous computation.
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RKS iter 0: -885.38601360749260 -8.85386e+02 1.05840e-04
@DF-RKS iter 1: -885.36693197706461 1.90816e-02 4.08254e-05 DIIS
@DF-RKS iter 2: -885.36662833146022 3.03646e-04 8.19939e-05 DIIS
@DF-RKS iter 3: -885.36705848181850 -4.30150e-04 8.88415e-06 DIIS
@DF-RKS iter 4: -885.36706052687987 -2.04506e-06 7.05042e-06 DIIS
@DF-RKS iter 5: -885.36706344578204 -2.91890e-06 2.01822e-06 DIIS
@DF-RKS iter 6: -885.36706367719762 -2.31416e-07 5.10060e-07 DIIS
@DF-RKS iter 7: -885.36706369543958 -1.82420e-08 1.29333e-07 DIIS
@DF-RKS iter 8: -885.36706369596232 -5.22732e-10 9.42565e-08 DIIS
@DF-RKS iter 9: -885.36706369646868 -5.06361e-10 3.35706e-08 DIIS
@DF-RKS iter 10: -885.36706369652063 -5.19549e-11 1.73078e-08 DIIS
@DF-RKS iter 11: -885.36706369653928 -1.86446e-11 2.42330e-09 DIIS
Energy and wave function converged.
==> Post-Iterations <==
Orbital Energies [Eh]
---------------------
Doubly Occupied:
1Ap -19.197495 2Ap -19.196450 3Ap -19.195262
4Ap -19.194349 5Ap -19.194323 6Ap -19.193753
7Ap -14.596179 8Ap -14.593372 9Ap -14.590985
10Ap -10.297872 11Ap -10.295404 12Ap -10.289191
13Ap -10.287789 14Ap -10.259252 15Ap -10.259181
16Ap -10.203305 17Ap -1.272633 18Ap -1.269888
19Ap -1.267792 20Ap -1.097574 21Ap -1.095619
22Ap -1.095366 23Ap -0.959460 24Ap -0.877487
25Ap -0.871473 26Ap -0.793841 27Ap -0.760340
28Ap -0.748567 29Ap -0.707045 30Ap -0.634223
31Ap -0.630514 32Ap -0.602906 1App -0.579776
33Ap -0.576688 2App -0.575027 3App -0.573289
34Ap -0.572256 35Ap -0.564775 36Ap -0.550120
37Ap -0.546557 38Ap -0.528514 39Ap -0.525713
4App -0.468289 40Ap -0.456267 41Ap -0.441416
42Ap -0.430712 5App -0.428796 43Ap -0.359998
6App -0.355536 7App -0.351473 8App -0.350197
44Ap -0.346484 45Ap -0.342901 9App -0.337295
46Ap -0.333898 47Ap -0.331663 10App -0.328871
48Ap -0.321301
Virtual:
11App -0.137162 12App -0.133989 13App -0.114530
14App -0.042092 15App -0.038066 49Ap 0.025488
50Ap 0.038012 51Ap 0.070792 52Ap 0.075217
16App 0.077375 53Ap 0.099571 54Ap 0.114446
17App 0.119902 55Ap 0.126071 56Ap 0.137014
57Ap 0.163968 58Ap 0.166307 59Ap 0.176956
18App 0.208251 60Ap 0.213749 61Ap 0.230195
19App 0.234323 62Ap 0.244006 63Ap 0.247826
64Ap 0.259743 65Ap 0.270277 20App 0.275974
66Ap 0.287086 67Ap 0.298321 21App 0.300616
68Ap 0.305197 69Ap 0.311215 70Ap 0.313351
71Ap 0.335230 72Ap 0.341826 22App 0.346338
73Ap 0.348466 23App 0.366622 74Ap 0.369492
75Ap 0.381346 24App 0.401917 76Ap 0.412321
77Ap 0.422724 25App 0.431372 78Ap 0.432361
79Ap 0.440310 80Ap 0.447454 26App 0.453395
81Ap 0.456847 82Ap 0.462532 83Ap 0.474374
84Ap 0.489103 27App 0.506203 85Ap 0.508767
86Ap 0.521220 28App 0.522082 87Ap 0.534911
29App 0.535123 88Ap 0.547972 30App 0.568544
89Ap 0.574115 90Ap 0.598228 91Ap 0.605997
31App 0.612868 32App 0.616834 92Ap 0.627613
93Ap 0.636731 33App 0.638253 34App 0.643800
94Ap 0.645214 95Ap 0.647098 35App 0.665362
96Ap 0.666379 97Ap 0.679260 36App 0.690430
98Ap 0.699234 99Ap 0.715329 37App 0.716422
38App 0.728114 100Ap 0.728705 101Ap 0.741023
102Ap 0.755884 39App 0.758872 40App 0.771001
103Ap 0.793025 104Ap 0.801252 105Ap 0.814182
106Ap 0.822371 41App 0.844690 107Ap 0.859729
108Ap 0.863196 109Ap 0.879024 110Ap 0.895907
42App 0.900092 111Ap 0.918582 43App 0.926275
112Ap 0.927097 44App 0.930723 113Ap 0.939393
114Ap 0.951028 45App 0.968133 115Ap 0.974401
116Ap 0.997297 46App 1.000585 117Ap 1.005703
118Ap 1.018021 47App 1.030717 119Ap 1.034159
48App 1.053160 49App 1.054058 50App 1.073578
120Ap 1.081620 121Ap 1.103895 122Ap 1.111326
51App 1.147548 123Ap 1.158403 52App 1.162445
124Ap 1.174816 125Ap 1.209476 126Ap 1.232931
53App 1.234154 127Ap 1.241106 128Ap 1.267692
54App 1.281210 129Ap 1.287901 55App 1.292652
56App 1.310053 130Ap 1.322330 131Ap 1.343370
132Ap 1.375541 57App 1.390576 133Ap 1.396129
58App 1.405698 134Ap 1.411074 135Ap 1.415038
136Ap 1.453405 137Ap 1.467367 138Ap 1.473032
59App 1.479555 139Ap 1.483647 60App 1.484721
140Ap 1.492003 61App 1.503782 141Ap 1.514891
142Ap 1.517395 62App 1.529015 143Ap 1.537431
144Ap 1.552703 145Ap 1.571143 146Ap 1.589202
147Ap 1.596640 63App 1.612235 64App 1.632832
65App 1.641470 148Ap 1.646670 149Ap 1.659627
150Ap 1.691350 66App 1.697350 151Ap 1.700476
152Ap 1.701556 153Ap 1.744440 154Ap 1.767113
155Ap 1.788505 156Ap 1.789623 157Ap 1.824289
158Ap 1.837851 159Ap 1.879910 67App 1.904316
160Ap 1.914185 68App 1.953164 161Ap 1.968549
69App 1.981295 162Ap 1.990704 70App 1.997017
163Ap 2.042380 71App 2.065958 164Ap 2.077480
72App 2.077971 73App 2.116887 165Ap 2.125241
74App 2.139929 75App 2.154940 166Ap 2.171864
167Ap 2.184960 168Ap 2.196017 169Ap 2.206493
76App 2.207084 170Ap 2.228104 77App 2.233710
171Ap 2.241230 172Ap 2.246949 173Ap 2.263552
174Ap 2.287823 175Ap 2.302676 78App 2.310326
176Ap 2.313263 177Ap 2.332562 178Ap 2.347335
179Ap 2.386799 180Ap 2.408363 79App 2.412188
80App 2.412426 81App 2.456588 181Ap 2.458404
182Ap 2.469178 183Ap 2.477062 184Ap 2.505320
82App 2.542962 185Ap 2.555908 83App 2.617413
186Ap 2.629384 187Ap 2.638809 84App 2.642918
85App 2.663120 188Ap 2.665491 86App 2.686123
189Ap 2.686441 87App 2.725382 190Ap 2.727049
88App 2.735955 191Ap 2.757122 192Ap 2.774322
89App 2.778057 90App 2.803641 193Ap 2.826353
91App 2.838854 194Ap 2.850032 195Ap 2.863624
196Ap 2.865482 92App 2.866282 93App 2.879881
94App 2.887102 197Ap 2.890408 95App 2.910690
198Ap 2.921567 96App 2.925917 199Ap 2.935059
200Ap 2.946694 201Ap 2.979274 97App 2.980700
202Ap 2.989457 203Ap 3.004096 204Ap 3.004921
98App 3.014985 205Ap 3.034312 99App 3.046050
206Ap 3.051458 100App 3.085079 207Ap 3.091695
208Ap 3.101241 101App 3.121607 209Ap 3.134160
210Ap 3.152069 102App 3.160697 103App 3.165403
211Ap 3.173847 212Ap 3.239256 104App 3.247050
213Ap 3.260454 105App 3.289968 214Ap 3.295350
106App 3.313671 215Ap 3.317136 216Ap 3.323057
107App 3.341892 217Ap 3.362742 218Ap 3.368207
108App 3.369905 219Ap 3.390473 220Ap 3.412516
221Ap 3.416269 109App 3.429828 222Ap 3.446502
110App 3.448023 111App 3.466547 112App 3.477695
223Ap 3.501310 224Ap 3.518388 113App 3.562513
225Ap 3.579439 226Ap 3.595882 114App 3.600002
227Ap 3.601260 115App 3.610364 116App 3.622630
117App 3.639014 228Ap 3.662816 118App 3.666762
119App 3.683023 229Ap 3.703895 230Ap 3.727062
120App 3.741068 121App 3.743528 231Ap 3.762064
232Ap 3.784861 233Ap 3.798155 234Ap 3.815398
122App 3.817386 235Ap 3.834404 236Ap 3.845999
237Ap 3.866981 238Ap 3.874208 239Ap 3.884516
123App 3.896664 240Ap 3.898614 124App 3.932455
241Ap 3.933095 125App 3.947752 242Ap 3.964758
126App 3.976266 243Ap 3.978554 127App 3.998675
244Ap 4.004090 128App 4.005805 245Ap 4.011145
129App 4.024472 246Ap 4.027440 247Ap 4.035757
248Ap 4.065307 249Ap 4.081270 130App 4.084418
131App 4.108643 250Ap 4.113229 132App 4.120357
251Ap 4.126262 133App 4.138687 252Ap 4.154025
253Ap 4.169997 254Ap 4.197595 134App 4.200468
255Ap 4.217040 256Ap 4.221009 135App 4.227603
257Ap 4.229134 136App 4.254799 258Ap 4.256477
259Ap 4.280915 137App 4.281331 260Ap 4.311785
138App 4.354461 261Ap 4.370915 262Ap 4.387566
139App 4.405023 263Ap 4.439715 140App 4.455882
264Ap 4.466108 265Ap 4.477808 266Ap 4.500051
141App 4.530625 267Ap 4.562367 268Ap 4.570503
269Ap 4.577163 270Ap 4.586858 142App 4.592722
271Ap 4.603276 272Ap 4.604585 143App 4.622020
144App 4.661153 273Ap 4.661873 145App 4.662894
274Ap 4.697029 146App 4.698555 275Ap 4.717602
147App 4.735955 148App 4.738157 276Ap 4.744518
149App 4.779851 277Ap 4.792502 150App 4.802646
278Ap 4.809652 279Ap 4.832252 280Ap 4.868692
151App 4.869990 281Ap 4.894232 282Ap 4.941170
283Ap 4.944118 284Ap 5.002522 285Ap 5.017591
286Ap 5.036529 152App 5.059396 287Ap 5.063353
153App 5.074403 288Ap 5.085316 154App 5.092165
155App 5.093650 289Ap 5.099497 156App 5.107179
157App 5.110930 158App 5.124341 290Ap 5.125410
291Ap 5.140188 292Ap 5.154901 159App 5.166008
293Ap 5.174487 294Ap 5.214243 295Ap 5.218005
160App 5.225400 296Ap 5.236107 297Ap 5.257810
161App 5.266793 162App 5.273241 298Ap 5.273935
299Ap 5.281812 163App 5.288497 300Ap 5.289288
164App 5.298199 301Ap 5.336823 302Ap 5.351086
303Ap 5.402227 304Ap 5.436014 305Ap 5.472680
306Ap 5.477503 307Ap 5.541741 165App 5.575196
166App 5.586670 167App 5.601917 308Ap 5.606485
309Ap 5.612039 310Ap 5.630742 311Ap 5.651069
312Ap 5.715302 313Ap 5.801884 314Ap 5.820300
168App 5.831649 315Ap 5.892278 316Ap 5.921168
317Ap 5.961428 318Ap 5.999973 319Ap 6.051403
320Ap 6.153930 169App 6.194904 170App 6.211986
171App 6.220464 172App 6.248374 173App 6.257470
174App 6.283259 175App 6.308331 176App 6.310843
321Ap 6.318524 177App 6.319781 322Ap 6.370818
323Ap 6.380068 324Ap 6.397531 178App 6.415639
179App 6.433047 325Ap 6.437603 180App 6.439584
326Ap 6.448260 327Ap 6.458489 328Ap 6.496306
329Ap 6.515183 330Ap 6.539118 331Ap 6.624483
332Ap 6.649632 333Ap 6.689628 181App 6.815496
182App 6.818498 183App 6.822430 184App 6.837578
185App 6.841105 186App 6.847315 334Ap 6.850023
335Ap 6.864646 336Ap 6.909262 337Ap 7.047738
338Ap 7.057798 339Ap 7.064876 340Ap 7.160226
341Ap 7.163047 342Ap 7.177211 343Ap 7.189063
344Ap 7.200011 345Ap 7.215878 346Ap 7.493309
347Ap 7.520336 348Ap 7.570280 349Ap 8.113873
350Ap 9.229453 351Ap 9.375319 352Ap 9.426766
353Ap 11.725453 354Ap 11.915138 355Ap 12.356886
356Ap 12.629824 357Ap 12.873068 358Ap 13.346790
359Ap 13.476016 360Ap 13.565020 361Ap 13.641488
362Ap 13.992428 363Ap 14.157862 364Ap 15.095544
Final Occupation by Irrep:
Ap App
DOCC [ 48, 10 ]
@DF-RKS Final Energy: -885.36706369653928
=> Energetics <=
Nuclear Repulsion Energy = 1097.5751686494763817
One-Electron Energy = -3386.6039336666758572
Two-Electron Energy = 1494.2395415927524027
DFT Exchange-Correlation Energy = -90.5778402720920610
Empirical Dispersion Energy = 0.0000000000000000
VV10 Nonlocal Energy = 0.0000000000000000
Total Energy = -885.3670636965391623
Computation Completed
Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0]
Properties computed using the SCF density matrix
Nuclear Dipole Moment: [e a0]
X: -2.9996 Y: 5.8151 Z: 0.0000
Electronic Dipole Moment: [e a0]
X: 2.6750 Y: -5.2397 Z: 0.0000
Dipole Moment: [e a0]
X: -0.3246 Y: 0.5753 Z: 0.0000 Total: 0.6606
Dipole Moment: [D]
X: -0.8250 Y: 1.4624 Z: 0.0000 Total: 1.6790
*** tstop() called on ac0007 at Fri May 13 16:04:48 2022
Module time:
user time = 349.71 seconds = 5.83 minutes
system time = 21.02 seconds = 0.35 minutes
total time = 36 seconds = 0.60 minutes
Total time:
user time = 1022.79 seconds = 17.05 minutes
system time = 59.19 seconds = 0.99 minutes
total time = 89 seconds = 1.48 minutes
*** tstart() called on ac0007
*** at Fri May 13 16:04:48 2022
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
C -1.316166137668 -0.081257361982 0.000000000000 12.000000000000
C -0.655984254219 1.173437322089 0.000000000000 12.000000000000
C -0.639860994298 -1.295316559535 0.000000000000 12.000000000000
H -1.190653791130 -2.222976732276 0.000000000000 1.007825032230
C -1.363684470834 2.502914952844 0.000000000000 12.000000000000
C 0.759813764221 1.079992715210 0.000000000000 12.000000000000
C 1.453552577001 -0.120321776153 0.000000000000 12.000000000000
N -2.816789789136 -0.258111799896 0.000000000000 14.003074004430
C 0.737601033330 -1.298112225791 0.000000000000 12.000000000000
N 1.655092100630 2.283483455945 0.000000000000 14.003074004430
H 2.532784143049 -0.125178287646 0.000000000000 1.007825032230
N 1.462025557415 -2.589217700817 0.000000000000 14.003074004430
O -3.545921920209 0.717853572183 0.000000000000 15.994914619570
O -3.223959069882 -1.407242654171 0.000000000000 15.994914619570
O 1.152162842891 3.393985890255 0.000000000000 15.994914619570
O 2.856735895829 2.073238064659 0.000000000000 15.994914619570
O 0.787918645516 -3.605458540397 0.000000000000 15.994914619570
O 2.680702005054 -2.541389028281 0.000000000000 15.994914619570
H -2.435222851817 2.383059989864 0.000000000000 1.007825032230
H -1.054618266628 3.086644988996 0.868897895980 1.007825032230
H -1.054618266628 3.086644988996 -0.868897895980 1.007825032230
Nuclear repulsion = 1097.575168649476382
==> Basis Set <==
Basis Set: CC-PVTZ
Blend: CC-PVTZ
Number of shells: 190
Number of basis function: 550
Number of Cartesian functions: 635
Spherical Harmonics?: true
Max angular momentum: 3
==> DFJKGrad: Density-Fitted SCF Gradients <==
Gradient: 1
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 38
Integrals threads: 38
Memory [MiB]: 100135
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-10
=> Auxiliary Basis Set <=
Basis Set: (CC-PVTZ AUX)
Blend: CC-PVTZ-JKFIT
Number of shells: 450
Number of basis function: 1414
Number of Cartesian functions: 1711
Spherical Harmonics?: true
Max angular momentum: 4
==> DFT Potential <==
=> Composite Functional: B3LYP <=
B3LYP Hyb-GGA Exchange-Correlation Functional
P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994)
Deriv = 1
GGA = TRUE
Meta = FALSE
Exchange Hybrid = TRUE
MP2 Hybrid = FALSE
=> Exchange Functionals <=
0.0800 Slater exchange
0.7200 Becke 88
=> Exact (HF) Exchange <=
0.2000 HF
=> Correlation Functionals <=
0.1900 Vosko, Wilk & Nusair (VWN5_RPA)
0.8100 Lee, Yang & Parr
=> Molecular Quadrature <=
Radial Scheme = TREUTLER
Pruning Scheme = FLAT
Nuclear Scheme = TREUTLER
BS radius alpha = 1
Pruning alpha = 1
Radial Points = 75
Spherical Points = 302
Total Points = 467609
Total Blocks = 3511
Max Points = 256
Max Functions = 420
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.001530739806 0.000259126682 0.000000000000
2 -0.000462442175 0.001076020373 0.000000000000
3 -0.000135900759 -0.000138967671 0.000000000000
4 -0.000941658358 -0.001508221237 0.000000000000
5 -0.000121702265 -0.001223811322 0.000000000000
6 0.000527445966 0.001527919706 0.000000000000
7 0.000314143233 0.000075228946 0.000000000000
8 0.001054631500 0.000047509610 0.000000000000
9 0.000676360205 -0.001191881675 0.000000000000
10 -0.000170443935 -0.001076344758 0.000000000000
11 0.001816152822 0.000039601699 0.000000000000
12 -0.000102263006 0.000174733418 0.000000000000
13 -0.000690143791 0.001201422755 0.000000000000
14 -0.000297540079 -0.001236344360 0.000000000000
15 -0.000678891336 0.001271030408 0.000000000000
16 0.001102122565 -0.000589423019 0.000000000000
17 -0.001080553929 -0.000815058765 0.000000000000
18 0.001228103064 0.000465375093 0.000000000000
19 -0.001934435797 -0.000443421401 0.000000000000
20 0.000698812612 0.001073003076 0.001418988785
21 0.000698812612 0.001073003076 -0.001418988785
*** tstop() called on ac0007 at Fri May 13 16:05:03 2022
Module time:
user time = 258.21 seconds = 4.30 minutes
system time = 2.80 seconds = 0.05 minutes
total time = 15 seconds = 0.25 minutes
Total time:
user time = 1281.00 seconds = 21.35 minutes
system time = 61.99 seconds = 1.03 minutes
total time = 104 seconds = 1.73 minutes
-----------------------------------------
OPTKING 2.0: for geometry optimizations
- R.A. King, Bethel University
-----------------------------------------
dynamic level = 0
conv_max_force = 3.00e-04
conv_rms_force = 0.00e+00
conv_max_DE = 1.00e-06
conv_max_disp = 1.20e-03
conv_rms_disp = 0.00e+00
SD Hessian = 1.00e+00
scale_connectivity = 1.30e+00
interfragment_scale_connectivity = 1.80e+00
fragment_mode = single
interfragment_mode = fixed
intcos_generate_exit = false
print_params = true
print_lvl = 1
ensure_bt_convergence = false
rfo_follow_root = false
rfo_root = 0
rfo_normalization_max = 1.00e+02
rsrfo_alpha_max = 1.000e+08
step_type = RFO
opt. coordinates = Cartesian
linesearch_static_N = 8
linesearch_static_min = 1.000e-03
linesearch_static_max = 1.000e-01
consecutive_backsteps = 0
intrafragment_H = Lindh
interfragment_H = Default
H_update = BFGS
H_update_use_last = 2
freeze_intrafragment = false
intrafragment_step_limit= 5.00e-01
interfragment_step_limit= 5.00e-01
add_auxiliary_bonds = true
H_guess_every = false
auxiliary_bond_factor = 2.50e+00
H_update_limit = true
H_update_limit_scale = 5.00e-01
H_update_limit_max = 1.00e+00
H_update_den_tol = 1.00e-07
interfragment_distance_inverse= false
write_final_step_geometry= false
maximum_H_bond_distance= 4.30e+00
read_cartesian_H = false
fb_fragments = false
fb_fragments_only = false
frozen_distance:
frozen_bend:
frozen_dihedral:
frozen_cartesian:
fixed_distance:
fixed_bend:
fixed_dihedral:
print_trajectory_xyz_file = false
Previous internal coordinate definitions found.
---Fragment 1 Geometry and Gradient---
C -2.4871935358 -0.1535541598 0.0000000000
C -1.2396305831 2.2174751641 0.0000000000
C -1.2091620376 -2.4477935433 0.0000000000
H -2.2500095755 -4.2008172073 0.0000000000
C -2.5769901714 4.7298237762 0.0000000000
C 1.4358399207 2.0408904492 0.0000000000
C 2.7468162795 -0.2273752039 0.0000000000
N -5.3229612545 -0.4877606116 0.0000000000
C 1.3938639428 -2.4530765869 0.0000000000
N 3.1276707826 4.3151583438 0.0000000000
H 4.7862683653 -0.2365526805 0.0000000000
N 2.7628278919 -4.8929123337 0.0000000000
O -6.7008212915 1.3565466496 0.0000000000
O -6.0923996818 -2.6593032084 0.0000000000
O 2.1772722250 6.4137038062 0.0000000000
O 5.3984484559 3.9178521351 0.0000000000
O 1.4889504492 -6.8133291980 0.0000000000
O 5.0657926135 -4.8025292417 0.0000000000
H -4.6019042444 4.5033307214 0.0000000000
H -1.9929396908 5.8329136757 1.6419790544
H -1.9929396908 5.8329136757 -1.6419790544
-0.0015307398 0.0002591267 0.0000000000
-0.0004624422 0.0010760204 0.0000000000
-0.0001359008 -0.0001389677 0.0000000000
-0.0009416584 -0.0015082212 0.0000000000
-0.0001217023 -0.0012238113 0.0000000000
0.0005274460 0.0015279197 0.0000000000
0.0003141432 0.0000752289 0.0000000000
0.0010546315 0.0000475096 0.0000000000
0.0006763602 -0.0011918817 0.0000000000
-0.0001704439 -0.0010763448 0.0000000000
0.0018161528 0.0000396017 0.0000000000
-0.0001022630 0.0001747334 0.0000000000
-0.0006901438 0.0012014228 0.0000000000
-0.0002975401 -0.0012363444 0.0000000000
-0.0006788913 0.0012710304 0.0000000000
0.0011021226 -0.0005894230 0.0000000000
-0.0010805539 -0.0008150588 0.0000000000
0.0012281031 0.0004653751 0.0000000000
-0.0019344358 -0.0004434214 0.0000000000
0.0006988126 0.0010730031 0.0014189888
0.0006988126 0.0010730031 -0.0014189888
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,X) = -2.487194 -1.316166
R(1,Y) = -0.153554 -0.081257
R(1,Z) = 0.000000 0.000000
R(2,X) = -1.239631 -0.655984
R(2,Y) = 2.217475 1.173437
R(2,Z) = 0.000000 0.000000
R(3,X) = -1.209162 -0.639861
R(3,Y) = -2.447794 -1.295317
R(3,Z) = 0.000000 0.000000
R(4,X) = -2.250010 -1.190654
R(4,Y) = -4.200817 -2.222977
R(4,Z) = 0.000000 0.000000
R(5,X) = -2.576990 -1.363684
R(5,Y) = 4.729824 2.502915
R(5,Z) = 0.000000 0.000000
R(6,X) = 1.435840 0.759814
R(6,Y) = 2.040890 1.079993
R(6,Z) = 0.000000 0.000000
R(7,X) = 2.746816 1.453553
R(7,Y) = -0.227375 -0.120322
R(7,Z) = 0.000000 0.000000
R(8,X) = -5.322961 -2.816790
R(8,Y) = -0.487761 -0.258112
R(8,Z) = 0.000000 0.000000
R(9,X) = 1.393864 0.737601
R(9,Y) = -2.453077 -1.298112
R(9,Z) = 0.000000 0.000000
R(10,X) = 3.127671 1.655092
R(10,Y) = 4.315158 2.283483
R(10,Z) = 0.000000 0.000000
R(11,X) = 4.786268 2.532784
R(11,Y) = -0.236553 -0.125178
R(11,Z) = 0.000000 0.000000
R(12,X) = 2.762828 1.462026
R(12,Y) = -4.892912 -2.589218
R(12,Z) = 0.000000 0.000000
R(13,X) = -6.700821 -3.545922
R(13,Y) = 1.356547 0.717854
R(13,Z) = 0.000000 0.000000
R(14,X) = -6.092400 -3.223959
R(14,Y) = -2.659303 -1.407243
R(14,Z) = 0.000000 0.000000
R(15,X) = 2.177272 1.152163
R(15,Y) = 6.413704 3.393986
R(15,Z) = 0.000000 0.000000
R(16,X) = 5.398448 2.856736
R(16,Y) = 3.917852 2.073238
R(16,Z) = 0.000000 0.000000
R(17,X) = 1.488950 0.787919
R(17,Y) = -6.813329 -3.605459
R(17,Z) = 0.000000 0.000000
R(18,X) = 5.065793 2.680702
R(18,Y) = -4.802529 -2.541389
R(18,Z) = 0.000000 0.000000
R(19,X) = -4.601904 -2.435223
R(19,Y) = 4.503331 2.383060
R(19,Z) = 0.000000 0.000000
R(20,X) = -1.992940 -1.054618
R(20,Y) = 5.832914 3.086645
R(20,Z) = 1.641979 0.868898
R(21,X) = -1.992940 -1.054618
R(21,Y) = 5.832914 3.086645
R(21,Z) = -1.641979 -0.868898
Current energy : -885.3670636965
Energy change for the previous step:
Projected : -0.0010030498
Actual : -0.0007935362
Energy ratio indicates good step: Trust radius increased to 1.000e+00.
Performing BFGS update.
Previous computed or guess Hessian on step 1.
Steps to be used in Hessian update: 1
Taking RFO optimization step.
Going to follow RFO solution 1.
Using RFO vector 1.
Norm of target step-size 0.16211
Projected energy change by RFO approximation: 0.0011695103
Back-transformation to cartesian coordinates...
Successfully converged to displaced geometry.
--- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG ---
---------------------------------------------------------------------------
Coordinate Previous Force Change New
---------- -------- ------ ------ ------
1 R(1,X) = -1.316166 0.012611 0.008704 -1.307462
2 R(1,Y) = -0.081257 -0.002135 -0.017694 -0.098952
3 R(1,Z) = 0.000000 0.000000 0.000000 0.000000
4 R(2,X) = -0.655984 0.003810 0.002834 -0.653150
5 R(2,Y) = 1.173437 -0.008865 -0.016884 1.156553
6 R(2,Z) = 0.000000 0.000000 0.000000 0.000000
7 R(3,X) = -0.639861 0.001120 0.013460 -0.626401
8 R(3,Y) = -1.295317 0.001145 -0.012794 -1.308110
9 R(3,Z) = 0.000000 0.000000 0.000000 0.000000
10 R(4,X) = -1.190654 0.007758 0.019153 -1.171500
11 R(4,Y) = -2.222977 0.012426 -0.013010 -2.235987
12 R(4,Z) = 0.000000 0.000000 0.000000 0.000000
13 R(5,X) = -1.363684 0.001003 0.001944 -1.361741
14 R(5,Y) = 2.502915 0.010083 -0.018688 2.484227
15 R(5,Z) = 0.000000 0.000000 -0.000000 -0.000000
16 R(6,X) = 0.759814 -0.004345 0.000906 0.760720
17 R(6,Y) = 1.079993 -0.012588 -0.009937 1.070056
18 R(6,Z) = 0.000000 0.000000 -0.000000 -0.000000
19 R(7,X) = 1.453553 -0.002588 0.005173 1.458726
20 R(7,Y) = -0.120322 -0.000620 -0.005203 -0.125524
21 R(7,Z) = 0.000000 0.000000 -0.000000 -0.000000
22 R(8,X) = -2.816790 -0.008689 0.009227 -2.807563
23 R(8,Y) = -0.258112 -0.000391 -0.022456 -0.280568
24 R(8,Z) = 0.000000 0.000000 0.000000 0.000000
25 R(9,X) = 0.737601 -0.005572 0.011547 0.749148
26 R(9,Y) = -1.298112 0.009820 -0.006819 -1.304931
27 R(9,Z) = 0.000000 0.000000 0.000000 0.000000
28 R(10,X) = 1.655092 0.001404 -0.010494 1.644598
29 R(10,Y) = 2.283483 0.008868 -0.001206 2.282277
30 R(10,Z) = 0.000000 0.000000 -0.000000 -0.000000
31 R(11,X) = 2.532784 -0.014963 0.002409 2.535193
32 R(11,Y) = -0.125178 -0.000326 -0.000753 -0.125932
33 R(11,Z) = 0.000000 0.000000 -0.000000 -0.000000
34 R(12,X) = 1.462026 0.000843 0.017202 1.479228
35 R(12,Y) = -2.589218 -0.001440 -0.003339 -2.592556
36 R(12,Z) = 0.000000 0.000000 0.000000 0.000000
37 R(13,X) = -3.545922 0.005686 0.006821 -3.539101
38 R(13,Y) = 0.717854 -0.009898 -0.025489 0.692364
39 R(13,Z) = 0.000000 0.000000 0.000000 0.000000
40 R(14,X) = -3.223959 0.002451 0.012553 -3.211406
41 R(14,Y) = -1.407243 0.010186 -0.022633 -1.429876
42 R(14,Z) = 0.000000 0.000000 0.000000 0.000000
43 R(15,X) = 1.152163 0.005593 -0.021141 1.131022
44 R(15,Y) = 3.393986 -0.010472 -0.007253 3.386733
45 R(15,Z) = 0.000000 0.000000 -0.000000 -0.000000
46 R(16,X) = 2.856736 -0.009080 -0.009100 2.847636
47 R(16,Y) = 2.073238 0.004856 0.012015 2.085253
48 R(16,Z) = 0.000000 0.000000 -0.000000 -0.000000
49 R(17,X) = 0.787919 0.008902 0.022934 0.810853
50 R(17,Y) = -3.605459 0.006715 -0.006024 -3.611483
51 R(17,Z) = 0.000000 0.000000 0.000000 0.000000
52 R(18,X) = 2.680702 -0.010118 0.016095 2.696797
53 R(18,Y) = -2.541389 -0.003834 0.001103 -2.540286
54 R(18,Z) = 0.000000 0.000000 0.000000 0.000000
55 R(19,X) = -2.435223 0.015937 0.004880 -2.430343
56 R(19,Y) = 2.383060 0.003653 -0.018254 2.364806
57 R(19,Z) = 0.000000 0.000000 0.000000 0.000000
58 R(20,X) = -1.054618 -0.005757 -0.000726 -1.055344
59 R(20,Y) = 3.086645 -0.008840 -0.020195 3.066450
60 R(20,Z) = 0.868898 -0.011691 -0.001803 0.867095
61 R(21,X) = -1.054618 -0.005757 -0.000726 -1.055344
62 R(21,Y) = 3.086645 -0.008840 -0.020195 3.066450
63 R(21,Z) = -0.868898 0.011691 0.001803 -0.867095
---------------------------------------------------------------------------
Successfully symmetrized geometry.
==> Convergence Check <==
Measures of convergence in internal coordinates in au.
Criteria marked as inactive (o), active & met (*), and active & unmet ( ).
---------------------------------------------------------------------------------------------
Step Total Energy Delta E MAX Force RMS Force MAX Disp RMS Disp
---------------------------------------------------------------------------------------------
Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o
---------------------------------------------------------------------------------------------
2 -885.36706370 -7.94e-04 1.93e-03 8.04e-04 o 4.82e-02 2.04e-02 o ~
---------------------------------------------------------------------------------------------
Writing optimization data to binary file.
Structure for next step:
Cartesian Geometry (in Angstrom)
C -1.3074622420 -0.0989515963 0.0000000000
C -0.6531498901 1.1565528375 0.0000000000
C -0.6264011761 -1.3081101281 0.0000000000
H -1.1715004465 -2.2359871981 0.0000000000
C -1.3617409115 2.4842274137 0.0000000000
C 0.7607195695 1.0700559133 0.0000000000
C 1.4587259582 -0.1255244545 0.0000000000
N -2.8075628911 -0.2805677412 0.0000000000
C 0.7491484359 -1.3049309741 0.0000000000
N 1.6445982494 2.2822774404 0.0000000000
H 2.5351929669 -0.1259315499 0.0000000000
N 1.4792276503 -2.5925564490 0.0000000000
O -3.5391011186 0.6923643297 0.0000000000
O -3.2114063296 -1.4298756761 0.0000000000
O 1.1310222489 3.3867328044 0.0000000000
O 2.8476355228 2.0852528173 0.0000000000
O 0.8108528986 -3.6114826953 0.0000000000
O 2.6967974857 -2.5402864693 0.0000000000
H -2.4303429547 2.3648055562 0.0000000000
H -1.0553439349 3.0664503419 0.8670951704
H -1.0553439349 3.0664503419 -0.8670951704
--------------------------
OPTKING Finished Execution
--------------------------
Structure for next step:
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
C -1.312896179965 -0.088910301240 0.000000000000
C -0.658583825453 1.166594137473 0.000000000000
C -0.631835111433 -1.298068837791 0.000000000000
H -1.176934383937 -2.225945911408 0.000000000000
C -1.367174849630 2.494268718886 0.000000000000
C 0.755285639656 1.080097212969 0.000000000000
C 1.453292031092 -0.115483159570 0.000000000000
N -2.812996834989 -0.270526446898 0.000000000000
C 0.743714506024 -1.294889683826 0.000000000000
N 1.639164323053 2.292318744807 0.000000000000
H 2.529759044052 -0.115890254942 0.000000000000
N 1.473793723253 -2.582515163719 0.000000000000
O -3.544535065345 0.702405627838 0.000000000000
O -3.216840275089 -1.419834386272 0.000000000000
O 1.125588320526 3.396774113184 0.000000000000
O 2.842201601189 2.095294120990 0.000000000000
O 0.805418968958 -3.601441414040 0.000000000000
O 2.691363563495 -2.530245183797 0.000000000000
H -2.435776897105 2.374846860920 0.000000000000
H -1.060777871849 3.076491649428 0.867095173776
H -1.060777871849 3.076491649428 -0.867095173776
gradient() will perform analytic gradient computation.
*** tstart() called on ac0007
*** at Fri May 13 16:05:03 2022
=> Loading Basis Set <=
Name: CC-PVTZ
Role: ORBITAL
Keyword: BASIS
atoms 1-3, 5-7, 9 entry C line 186 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz.gbs
atoms 4, 11, 19-21 entry H line 23 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz.gbs
atoms 8, 10, 12 entry N line 224 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz.gbs
atoms 13-18 entry O line 262 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz.gbs
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RKS Reference
38 Threads, 133514 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
C -1.312896179965 -0.088910301240 0.000000000000 12.000000000000
C -0.658583825453 1.166594137473 0.000000000000 12.000000000000
C -0.631835111433 -1.298068837791 0.000000000000 12.000000000000
H -1.176934383937 -2.225945911408 0.000000000000 1.007825032230
C -1.367174849630 2.494268718886 0.000000000000 12.000000000000
C 0.755285639656 1.080097212969 0.000000000000 12.000000000000
C 1.453292031092 -0.115483159570 0.000000000000 12.000000000000
N -2.812996834989 -0.270526446898 0.000000000000 14.003074004430
C 0.743714506024 -1.294889683826 0.000000000000 12.000000000000
N 1.639164323053 2.292318744807 0.000000000000 14.003074004430
H 2.529759044052 -0.115890254942 0.000000000000 1.007825032230
N 1.473793723253 -2.582515163719 0.000000000000 14.003074004430
O -3.544535065345 0.702405627838 0.000000000000 15.994914619570
O -3.216840275089 -1.419834386272 0.000000000000 15.994914619570
O 1.125588320526 3.396774113184 0.000000000000 15.994914619570
O 2.842201601189 2.095294120990 0.000000000000 15.994914619570
O 0.805418968958 -3.601441414040 0.000000000000 15.994914619570
O 2.691363563495 -2.530245183797 0.000000000000 15.994914619570
H -2.435776897105 2.374846860920 0.000000000000 1.007825032230
H -1.060777871849 3.076491649428 0.867095173776 1.007825032230
H -1.060777871849 3.076491649428 -0.867095173776 1.007825032230
Running in cs symmetry.
Rotational constants: A = 0.01818 B = 0.01769 C = 0.00898 [cm^-1]
Rotational constants: A = 544.96005 B = 530.39309 C = 269.22295 [MHz]
Nuclear repulsion = 1098.500801548406116
Charge = 0
Multiplicity = 1
Electrons = 116
Nalpha = 58
Nbeta = 58
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is READ.
Energy threshold = 1.00e-06
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: CC-PVTZ
Blend: CC-PVTZ
Number of shells: 190
Number of basis function: 550
Number of Cartesian functions: 635
Spherical Harmonics?: true
Max angular momentum: 3
==> DFT Potential <==
=> Composite Functional: B3LYP <=
B3LYP Hyb-GGA Exchange-Correlation Functional
P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994)
Deriv = 1
GGA = TRUE
Meta = FALSE
Exchange Hybrid = TRUE
MP2 Hybrid = FALSE
=> Exchange Functionals <=
0.0800 Slater exchange
0.7200 Becke 88
=> Exact (HF) Exchange <=
0.2000 HF
=> Correlation Functionals <=
0.1900 Vosko, Wilk & Nusair (VWN5_RPA)
0.8100 Lee, Yang & Parr
=> Molecular Quadrature <=
Radial Scheme = TREUTLER
Pruning Scheme = FLAT
Nuclear Scheme = TREUTLER
BS radius alpha = 1
Pruning alpha = 1
Radial Points = 75
Spherical Points = 302
Total Points = 467599
Total Blocks = 3510
Max Points = 256
Max Functions = 414
=> Loading Basis Set <=
Name: (CC-PVTZ AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1-3, 5-7, 9 entry C line 125 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz-jkfit.gbs
atoms 4, 11, 19-21 entry H line 51 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz-jkfit.gbs
atoms 8, 10, 12 entry N line 177 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz-jkfit.gbs
atoms 13-18 entry O line 229 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz-jkfit.gbs
=> Loading Basis Set <=
Name: CC-PVTZ
Role: ORBITAL
Keyword: BASIS
atoms 1-3, 5-7, 9 entry C line 186 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz.gbs
atoms 4, 11, 19-21 entry H line 23 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz.gbs
atoms 8, 10, 12 entry N line 224 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz.gbs
atoms 13-18 entry O line 262 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz.gbs
Reading orbitals from file 180, no projection.
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A' 364 364 0 0 0 0
A" 186 186 0 0 0 0
-------------------------------------------------------
Total 550 550 58 58 58 0
-------------------------------------------------------
==> Integral Setup <==
DFHelper Memory: AOs need 2.598 GiB; user supplied 94.087 GiB. Using in-core AOs.
==> MemDFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 38
Memory [MiB]: 96345
Algorithm: Disk
Schwarz Cutoff: 1E-12
Mask sparsity (%): 23.5531
Fitting Condition: 1E-10
=> Auxiliary Basis Set <=
Basis Set: (CC-PVTZ AUX)
Blend: CC-PVTZ-JKFIT
Number of shells: 450
Number of basis function: 1414
Number of Cartesian functions: 1711
Spherical Harmonics?: true
Max angular momentum: 4
Cached 100.0% of DFT collocation blocks in 3.701 [GiB].
Minimum eigenvalue in the overlap matrix is 3.0255611020E-05.
Using Symmetric Orthogonalization.
SCF Guess: Orbitals guess was supplied from a previous computation.
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RKS iter 0: -885.37153887666022 -8.85372e+02 1.03203e-04
@DF-RKS iter 1: -885.36708130467264 4.45757e-03 1.44292e-05 DIIS
@DF-RKS iter 2: -885.36704156656765 3.97381e-05 2.91745e-05 DIIS
@DF-RKS iter 3: -885.36709672453856 -5.51580e-05 5.36236e-06 DIIS
@DF-RKS iter 4: -885.36709757019514 -8.45657e-07 4.03409e-06 DIIS
@DF-RKS iter 5: -885.36709855102094 -9.80826e-07 8.33644e-07 DIIS
@DF-RKS iter 6: -885.36709858840322 -3.73823e-08 3.29352e-07 DIIS
@DF-RKS iter 7: -885.36709859428379 -5.88057e-09 1.52426e-07 DIIS
@DF-RKS iter 8: -885.36709859537086 -1.08707e-09 7.51930e-08 DIIS
@DF-RKS iter 9: -885.36709859572818 -3.57318e-10 1.24287e-08 DIIS
@DF-RKS iter 10: -885.36709859573546 -7.27596e-12 7.41561e-09 DIIS
Energy and wave function converged.
==> Post-Iterations <==
Orbital Energies [Eh]
---------------------
Doubly Occupied:
1Ap -19.197241 2Ap -19.196232 3Ap -19.195009
4Ap -19.194216 5Ap -19.194194 6Ap -19.193612
7Ap -14.596031 8Ap -14.593325 9Ap -14.590983
10Ap -10.297389 11Ap -10.294886 12Ap -10.288348
13Ap -10.287412 14Ap -10.258686 15Ap -10.258484
16Ap -10.202040 17Ap -1.273330 18Ap -1.270677
19Ap -1.268640 20Ap -1.097971 21Ap -1.096091
22Ap -1.095838 23Ap -0.960473 24Ap -0.878105
25Ap -0.871846 26Ap -0.794122 27Ap -0.760660
28Ap -0.749087 29Ap -0.707576 30Ap -0.634355
31Ap -0.630676 32Ap -0.603006 1App -0.580228
33Ap -0.576882 2App -0.575435 3App -0.573786
34Ap -0.572725 35Ap -0.565240 36Ap -0.550351
37Ap -0.546675 38Ap -0.528867 39Ap -0.526123
4App -0.468952 40Ap -0.456680 41Ap -0.441643
42Ap -0.430901 5App -0.429500 43Ap -0.360115
6App -0.355557 7App -0.351484 8App -0.350251
44Ap -0.346527 45Ap -0.342831 9App -0.337617
46Ap -0.333898 47Ap -0.331623 10App -0.329183
48Ap -0.321048
Virtual:
11App -0.136822 12App -0.133588 13App -0.114085
14App -0.041728 15App -0.037645 49Ap 0.025920
50Ap 0.038183 51Ap 0.071201 52Ap 0.075475
16App 0.078209 53Ap 0.099779 54Ap 0.114897
17App 0.120692 55Ap 0.125975 56Ap 0.137309
57Ap 0.164425 58Ap 0.166752 59Ap 0.177586
18App 0.208280 60Ap 0.214633 61Ap 0.231178
19App 0.234140 62Ap 0.244826 63Ap 0.248695
64Ap 0.260701 65Ap 0.270620 20App 0.275862
66Ap 0.288097 67Ap 0.299152 21App 0.300565
68Ap 0.305668 69Ap 0.312077 70Ap 0.314005
71Ap 0.336758 72Ap 0.342649 22App 0.346346
73Ap 0.349917 23App 0.366967 74Ap 0.370010
75Ap 0.382218 24App 0.401913 76Ap 0.412809
77Ap 0.423087 25App 0.432347 78Ap 0.432851
79Ap 0.441118 80Ap 0.448058 26App 0.453634
81Ap 0.457109 82Ap 0.462929 83Ap 0.474779
84Ap 0.489662 27App 0.506527 85Ap 0.509557
86Ap 0.521697 28App 0.522122 29App 0.535291
87Ap 0.535316 88Ap 0.548244 30App 0.568629
89Ap 0.575026 90Ap 0.599138 91Ap 0.606608
31App 0.613096 32App 0.617407 92Ap 0.628353
93Ap 0.637864 33App 0.638965 34App 0.644006
94Ap 0.646077 95Ap 0.648013 35App 0.665562
96Ap 0.668325 97Ap 0.680437 36App 0.690756
98Ap 0.700515 99Ap 0.715385 37App 0.717163
38App 0.728231 100Ap 0.729336 101Ap 0.741665
102Ap 0.756443 39App 0.759494 40App 0.771242
103Ap 0.792304 104Ap 0.800999 105Ap 0.814045
106Ap 0.822782 41App 0.844951 107Ap 0.859773
108Ap 0.863621 109Ap 0.878942 110Ap 0.896650
42App 0.901410 111Ap 0.918739 112Ap 0.927097
43App 0.927494 44App 0.931702 113Ap 0.940143
114Ap 0.950637 45App 0.970004 115Ap 0.974488
116Ap 0.997180 46App 1.001776 117Ap 1.005964
118Ap 1.017867 47App 1.031450 119Ap 1.034465
48App 1.053765 49App 1.054036 50App 1.073877
120Ap 1.081861 121Ap 1.104156 122Ap 1.112130
51App 1.148608 123Ap 1.159391 52App 1.163050
124Ap 1.176288 125Ap 1.211378 126Ap 1.234292
53App 1.235938 127Ap 1.242669 128Ap 1.268788
54App 1.282386 129Ap 1.290355 55App 1.294150
56App 1.310915 130Ap 1.323360 131Ap 1.346447
132Ap 1.375447 57App 1.391173 133Ap 1.397066
58App 1.406776 134Ap 1.413634 135Ap 1.416223
136Ap 1.454224 137Ap 1.467974 138Ap 1.475662
59App 1.479870 139Ap 1.484997 60App 1.485297
140Ap 1.493663 61App 1.505047 141Ap 1.516118
142Ap 1.518411 62App 1.530281 143Ap 1.538884
144Ap 1.553941 145Ap 1.571893 146Ap 1.588891
147Ap 1.597264 63App 1.613940 64App 1.634268
65App 1.642771 148Ap 1.647715 149Ap 1.661079
150Ap 1.691172 66App 1.698556 151Ap 1.700878
152Ap 1.701787 153Ap 1.745396 154Ap 1.768606
155Ap 1.789403 156Ap 1.790996 157Ap 1.824903
158Ap 1.837848 159Ap 1.882174 67App 1.904929
160Ap 1.914840 68App 1.953974 161Ap 1.968056
69App 1.982570 162Ap 1.990734 70App 1.998409
163Ap 2.042413 71App 2.067071 72App 2.078583
164Ap 2.079973 73App 2.117514 165Ap 2.127085
74App 2.140998 75App 2.155606 166Ap 2.172162
167Ap 2.185306 168Ap 2.195786 169Ap 2.207472
76App 2.207904 170Ap 2.229194 77App 2.235262
171Ap 2.241829 172Ap 2.247293 173Ap 2.264840
174Ap 2.288178 175Ap 2.301985 78App 2.310649
176Ap 2.313361 177Ap 2.332808 178Ap 2.347554
179Ap 2.388091 180Ap 2.410421 79App 2.413444
80App 2.414159 81App 2.458064 181Ap 2.458104
182Ap 2.469583 183Ap 2.477305 184Ap 2.506755
82App 2.544656 185Ap 2.557188 83App 2.618338
186Ap 2.630396 187Ap 2.639522 84App 2.643967
85App 2.663283 188Ap 2.665540 86App 2.686501
189Ap 2.687807 87App 2.726622 190Ap 2.728517
88App 2.737486 191Ap 2.759306 192Ap 2.777094
89App 2.780786 90App 2.805106 193Ap 2.827787
91App 2.839495 194Ap 2.850474 195Ap 2.864168
196Ap 2.865878 92App 2.865991 93App 2.878650
94App 2.887177 197Ap 2.891703 95App 2.910425
198Ap 2.922861 96App 2.925853 199Ap 2.936161
200Ap 2.949220 201Ap 2.981836 97App 2.982028
202Ap 2.991639 203Ap 3.006435 204Ap 3.006902
98App 3.015577 205Ap 3.036503 99App 3.047280
206Ap 3.053472 100App 3.085944 207Ap 3.094758
208Ap 3.102499 101App 3.121706 209Ap 3.136023
210Ap 3.154344 102App 3.161106 103App 3.165684
211Ap 3.175448 212Ap 3.242826 104App 3.249191
213Ap 3.264409 105App 3.291782 214Ap 3.297426
106App 3.316279 215Ap 3.319734 216Ap 3.324495
107App 3.342474 217Ap 3.364238 218Ap 3.369628
108App 3.371402 219Ap 3.390392 220Ap 3.413676
221Ap 3.416450 109App 3.431506 222Ap 3.450475
110App 3.450788 111App 3.469120 112App 3.479806
223Ap 3.505896 224Ap 3.521261 113App 3.565910
225Ap 3.582211 226Ap 3.599832 114App 3.601957
227Ap 3.605151 115App 3.611156 116App 3.623804
117App 3.640518 228Ap 3.665789 118App 3.669009
119App 3.684765 229Ap 3.707198 230Ap 3.730601
120App 3.743657 121App 3.747159 231Ap 3.765592
232Ap 3.786796 233Ap 3.800147 234Ap 3.817375
122App 3.820251 235Ap 3.837084 236Ap 3.849545
237Ap 3.869170 238Ap 3.876548 239Ap 3.886381
123App 3.899253 240Ap 3.900400 124App 3.935008
241Ap 3.939252 125App 3.949614 242Ap 3.970256
126App 3.978308 243Ap 3.981357 127App 3.999735
128App 4.007045 244Ap 4.007405 245Ap 4.017234
129App 4.026488 246Ap 4.029434 247Ap 4.037370
248Ap 4.067059 249Ap 4.084124 130App 4.087249
131App 4.110821 250Ap 4.119159 132App 4.125838
251Ap 4.128472 133App 4.141119 252Ap 4.159006
253Ap 4.172608 254Ap 4.202359 134App 4.205790
255Ap 4.219750 256Ap 4.224116 257Ap 4.231946
135App 4.232816 136App 4.258392 258Ap 4.259799
259Ap 4.284999 137App 4.285400 260Ap 4.316367
138App 4.358824 261Ap 4.376024 262Ap 4.391930
139App 4.407315 263Ap 4.443618 140App 4.458568
264Ap 4.469356 265Ap 4.482485 266Ap 4.505517
141App 4.533178 267Ap 4.564614 268Ap 4.573920
269Ap 4.581914 270Ap 4.588710 142App 4.597013
271Ap 4.606466 272Ap 4.607769 143App 4.627691
144App 4.661314 145App 4.662935 273Ap 4.665248
146App 4.700339 274Ap 4.701503 275Ap 4.720923
147App 4.736956 148App 4.738498 276Ap 4.749697
149App 4.781764 277Ap 4.794525 150App 4.808040
278Ap 4.811100 279Ap 4.835016 280Ap 4.875379
151App 4.877386 281Ap 4.899820 282Ap 4.944868
283Ap 4.949111 284Ap 5.007676 285Ap 5.020996
286Ap 5.039659 152App 5.062573 287Ap 5.066636
153App 5.077042 288Ap 5.084963 154App 5.092388
155App 5.094064 289Ap 5.100309 156App 5.107770
157App 5.111091 158App 5.127084 290Ap 5.127753
291Ap 5.142251 292Ap 5.156631 159App 5.171962
293Ap 5.175970 294Ap 5.216411 295Ap 5.225607
160App 5.232103 296Ap 5.243290 297Ap 5.260040
161App 5.271884 298Ap 5.275294 162App 5.276153
299Ap 5.282727 300Ap 5.289586 163App 5.294261
164App 5.301412 301Ap 5.340653 302Ap 5.356585
303Ap 5.405865 304Ap 5.442621 305Ap 5.476971
306Ap 5.482498 307Ap 5.547887 165App 5.578487
166App 5.589658 167App 5.605301 308Ap 5.610462
309Ap 5.615957 310Ap 5.632384 311Ap 5.656095
312Ap 5.719336 313Ap 5.807420 314Ap 5.828326
168App 5.836312 315Ap 5.898642 316Ap 5.927446
317Ap 5.969725 318Ap 6.003466 319Ap 6.056672
320Ap 6.161668 169App 6.195811 170App 6.212667
171App 6.221659 172App 6.248851 173App 6.258006
174App 6.286553 175App 6.311467 176App 6.313862
321Ap 6.319377 177App 6.323601 322Ap 6.378331
323Ap 6.380567 324Ap 6.398391 178App 6.418091
179App 6.436270 325Ap 6.439315 180App 6.441349
326Ap 6.450372 327Ap 6.461532 328Ap 6.496871
329Ap 6.515861 330Ap 6.541078 331Ap 6.627476
332Ap 6.651767 333Ap 6.691518 181App 6.817016
182App 6.819853 183App 6.823903 184App 6.839245
185App 6.842616 186App 6.848683 334Ap 6.854478
335Ap 6.869073 336Ap 6.913186 337Ap 7.049838
338Ap 7.059605 339Ap 7.066482 340Ap 7.162506
341Ap 7.164828 342Ap 7.179200 343Ap 7.190938
344Ap 7.202378 345Ap 7.217781 346Ap 7.496892
347Ap 7.523912 348Ap 7.574432 349Ap 8.130419
350Ap 9.231701 351Ap 9.379010 352Ap 9.432410
353Ap 11.767974 354Ap 11.962839 355Ap 12.404185
356Ap 12.670239 357Ap 12.899219 358Ap 13.385055
359Ap 13.504860 360Ap 13.590637 361Ap 13.671612
362Ap 14.046199 363Ap 14.209908 364Ap 15.152748
Final Occupation by Irrep:
Ap App
DOCC [ 48, 10 ]
@DF-RKS Final Energy: -885.36709859573546
=> Energetics <=
Nuclear Repulsion Energy = 1098.5008015484061161
One-Electron Energy = -3388.4295093377604644
Two-Electron Energy = 1495.1537982866191214
DFT Exchange-Correlation Energy = -90.5921890930006128
Empirical Dispersion Energy = 0.0000000000000000
VV10 Nonlocal Energy = 0.0000000000000000
Total Energy = -885.3670985957355697
Computation Completed
Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0]
Properties computed using the SCF density matrix
Nuclear Dipole Moment: [e a0]
X: -3.0016 Y: 5.7943 Z: 0.0000
Electronic Dipole Moment: [e a0]
X: 2.6807 Y: -5.2233 Z: 0.0000
Dipole Moment: [e a0]
X: -0.3209 Y: 0.5710 Z: 0.0000 Total: 0.6550
Dipole Moment: [D]
X: -0.8157 Y: 1.4513 Z: 0.0000 Total: 1.6649
*** tstop() called on ac0007 at Fri May 13 16:05:36 2022
Module time:
user time = 310.92 seconds = 5.18 minutes
system time = 18.81 seconds = 0.31 minutes
total time = 33 seconds = 0.55 minutes
Total time:
user time = 1592.02 seconds = 26.53 minutes
system time = 80.83 seconds = 1.35 minutes
total time = 137 seconds = 2.28 minutes
*** tstart() called on ac0007
*** at Fri May 13 16:05:36 2022
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
C -1.312896179965 -0.088910301240 0.000000000000 12.000000000000
C -0.658583825453 1.166594137473 0.000000000000 12.000000000000
C -0.631835111433 -1.298068837791 0.000000000000 12.000000000000
H -1.176934383937 -2.225945911408 0.000000000000 1.007825032230
C -1.367174849630 2.494268718886 0.000000000000 12.000000000000
C 0.755285639656 1.080097212969 0.000000000000 12.000000000000
C 1.453292031092 -0.115483159570 0.000000000000 12.000000000000
N -2.812996834989 -0.270526446898 0.000000000000 14.003074004430
C 0.743714506024 -1.294889683826 0.000000000000 12.000000000000
N 1.639164323053 2.292318744807 0.000000000000 14.003074004430
H 2.529759044052 -0.115890254942 0.000000000000 1.007825032230
N 1.473793723253 -2.582515163719 0.000000000000 14.003074004430
O -3.544535065345 0.702405627838 0.000000000000 15.994914619570
O -3.216840275089 -1.419834386272 0.000000000000 15.994914619570
O 1.125588320526 3.396774113184 0.000000000000 15.994914619570
O 2.842201601189 2.095294120990 0.000000000000 15.994914619570
O 0.805418968958 -3.601441414040 0.000000000000 15.994914619570
O 2.691363563495 -2.530245183797 0.000000000000 15.994914619570
H -2.435776897105 2.374846860920 0.000000000000 1.007825032230
H -1.060777871849 3.076491649428 0.867095173776 1.007825032230
H -1.060777871849 3.076491649428 -0.867095173776 1.007825032230
Nuclear repulsion = 1098.500801548406116
==> Basis Set <==
Basis Set: CC-PVTZ
Blend: CC-PVTZ
Number of shells: 190
Number of basis function: 550
Number of Cartesian functions: 635
Spherical Harmonics?: true
Max angular momentum: 3
==> DFJKGrad: Density-Fitted SCF Gradients <==
Gradient: 1
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 38
Integrals threads: 38
Memory [MiB]: 100135
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-10
=> Auxiliary Basis Set <=
Basis Set: (CC-PVTZ AUX)
Blend: CC-PVTZ-JKFIT
Number of shells: 450
Number of basis function: 1414
Number of Cartesian functions: 1711
Spherical Harmonics?: true
Max angular momentum: 4
==> DFT Potential <==
=> Composite Functional: B3LYP <=
B3LYP Hyb-GGA Exchange-Correlation Functional
P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994)
Deriv = 1
GGA = TRUE
Meta = FALSE
Exchange Hybrid = TRUE
MP2 Hybrid = FALSE
=> Exchange Functionals <=
0.0800 Slater exchange
0.7200 Becke 88
=> Exact (HF) Exchange <=
0.2000 HF
=> Correlation Functionals <=
0.1900 Vosko, Wilk & Nusair (VWN5_RPA)
0.8100 Lee, Yang & Parr
=> Molecular Quadrature <=
Radial Scheme = TREUTLER
Pruning Scheme = FLAT
Nuclear Scheme = TREUTLER
BS radius alpha = 1
Pruning alpha = 1
Radial Points = 75
Spherical Points = 302
Total Points = 467599
Total Blocks = 3510
Max Points = 256
Max Functions = 414
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.000169926479 -0.000161225902 0.000000000000
2 0.000062568533 0.000039139175 0.000000000000
3 0.000224814775 -0.000081643635 0.000000000000
4 0.000099695561 0.000179973185 0.000000000000
5 0.000450386637 0.000082267417 0.000000000000
6 0.000281854345 0.000005089107 0.000000000000
7 -0.000234305667 -0.000506022456 0.000000000000
8 0.000392237355 -0.000030564860 0.000000000000
9 -0.000065180146 0.000001201105 0.000000000000
10 -0.000297198784 -0.000108774162 0.000000000000
11 -0.000285709951 -0.000025587264 0.000000000000
12 0.000039472964 -0.000021950262 0.000000000000
13 -0.000137264298 -0.000124344330 0.000000000000
14 -0.000224794410 0.000231204306 0.000000000000
15 -0.000611319504 -0.000123635704 0.000000000000
16 -0.000022416831 0.000461348870 0.000000000000
17 0.000016858030 0.000097259375 0.000000000000
18 -0.000150493912 -0.000014873513 0.000000000000
19 0.000234857313 0.000057311974 0.000000000000
20 0.000168609232 0.000055836623 0.000029258471
21 0.000168609232 0.000055836623 -0.000029258471
*** tstop() called on ac0007 at Fri May 13 16:05:50 2022
Module time:
user time = 233.65 seconds = 3.89 minutes
system time = 2.81 seconds = 0.05 minutes
total time = 14 seconds = 0.23 minutes
Total time:
user time = 1825.67 seconds = 30.43 minutes
system time = 83.64 seconds = 1.39 minutes
total time = 151 seconds = 2.52 minutes
-----------------------------------------
OPTKING 2.0: for geometry optimizations
- R.A. King, Bethel University
-----------------------------------------
dynamic level = 0
conv_max_force = 3.00e-04
conv_rms_force = 0.00e+00
conv_max_DE = 1.00e-06
conv_max_disp = 1.20e-03
conv_rms_disp = 0.00e+00
SD Hessian = 1.00e+00
scale_connectivity = 1.30e+00
interfragment_scale_connectivity = 1.80e+00
fragment_mode = single
interfragment_mode = fixed
intcos_generate_exit = false
print_params = true
print_lvl = 1
ensure_bt_convergence = false
rfo_follow_root = false
rfo_root = 0
rfo_normalization_max = 1.00e+02
rsrfo_alpha_max = 1.000e+08
step_type = RFO
opt. coordinates = Cartesian
linesearch_static_N = 8
linesearch_static_min = 1.000e-03
linesearch_static_max = 1.000e-01
consecutive_backsteps = 0
intrafragment_H = Lindh
interfragment_H = Default
H_update = BFGS
H_update_use_last = 2
freeze_intrafragment = false
intrafragment_step_limit= 1.00e+00
interfragment_step_limit= 5.00e-01
add_auxiliary_bonds = true
H_guess_every = false
auxiliary_bond_factor = 2.50e+00
H_update_limit = true
H_update_limit_scale = 5.00e-01
H_update_limit_max = 1.00e+00
H_update_den_tol = 1.00e-07
interfragment_distance_inverse= false
write_final_step_geometry= false
maximum_H_bond_distance= 4.30e+00
read_cartesian_H = false
fb_fragments = false
fb_fragments_only = false
frozen_distance:
frozen_bend:
frozen_dihedral:
frozen_cartesian:
fixed_distance:
fixed_bend:
fixed_dihedral:
print_trajectory_xyz_file = false
Previous internal coordinate definitions found.
---Fragment 1 Geometry and Gradient---
C -2.4810142113 -0.1680161191 0.0000000000
C -1.2445430608 2.2045434194 0.0000000000
C -1.1939953171 -2.4529945954 0.0000000000
H -2.2240836533 -4.2064281426 0.0000000000
C -2.5835860314 4.7134847620 0.0000000000
C 1.4272830054 2.0410879214 0.0000000000
C 2.7463239191 -0.2182315437 0.0000000000
N -5.3157936099 -0.5112208943 0.0000000000
C 1.4054167319 -2.4469868651 0.0000000000
N 3.0975716452 4.3318546199 0.0000000000
H 4.7805517567 -0.2190008425 0.0000000000
N 2.7850665024 -4.8802463743 0.0000000000
O -6.6982005156 1.3273542656 0.0000000000
O -6.0789471093 -2.6830981336 0.0000000000
O 2.1270536558 6.4189727840 0.0000000000
O 5.3709826196 3.9595320410 0.0000000000
O 1.5220212676 -6.8057379294 0.0000000000
O 5.0859400390 -4.7814704276 0.0000000000
H -4.6029512382 4.4878101570 0.0000000000
H -2.0045796577 5.8137266447 1.6385724031
H -2.0045796577 5.8137266447 -1.6385724031
-0.0001699265 -0.0001612259 0.0000000000
0.0000625685 0.0000391392 0.0000000000
0.0002248148 -0.0000816436 0.0000000000
0.0000996956 0.0001799732 0.0000000000
0.0004503866 0.0000822674 0.0000000000
0.0002818543 0.0000050891 0.0000000000
-0.0002343057 -0.0005060225 0.0000000000
0.0003922374 -0.0000305649 0.0000000000
-0.0000651801 0.0000012011 0.0000000000
-0.0002971988 -0.0001087742 0.0000000000
-0.0002857100 -0.0000255873 0.0000000000
0.0000394730 -0.0000219503 0.0000000000
-0.0001372643 -0.0001243443 0.0000000000
-0.0002247944 0.0002312043 0.0000000000
-0.0006113195 -0.0001236357 0.0000000000
-0.0000224168 0.0004613489 0.0000000000
0.0000168580 0.0000972594 0.0000000000
-0.0001504939 -0.0000148735 0.0000000000
0.0002348573 0.0000573120 0.0000000000
0.0001686092 0.0000558366 0.0000292585
0.0001686092 0.0000558366 -0.0000292585
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,X) = -2.481014 -1.312896
R(1,Y) = -0.168016 -0.088910
R(1,Z) = 0.000000 0.000000
R(2,X) = -1.244543 -0.658584
R(2,Y) = 2.204543 1.166594
R(2,Z) = 0.000000 0.000000
R(3,X) = -1.193995 -0.631835
R(3,Y) = -2.452995 -1.298069
R(3,Z) = 0.000000 0.000000
R(4,X) = -2.224084 -1.176934
R(4,Y) = -4.206428 -2.225946
R(4,Z) = 0.000000 0.000000
R(5,X) = -2.583586 -1.367175
R(5,Y) = 4.713485 2.494269
R(5,Z) = 0.000000 0.000000
R(6,X) = 1.427283 0.755286
R(6,Y) = 2.041088 1.080097
R(6,Z) = 0.000000 0.000000
R(7,X) = 2.746324 1.453292
R(7,Y) = -0.218232 -0.115483
R(7,Z) = 0.000000 0.000000
R(8,X) = -5.315794 -2.812997
R(8,Y) = -0.511221 -0.270526
R(8,Z) = 0.000000 0.000000
R(9,X) = 1.405417 0.743715
R(9,Y) = -2.446987 -1.294890
R(9,Z) = 0.000000 0.000000
R(10,X) = 3.097572 1.639164
R(10,Y) = 4.331855 2.292319
R(10,Z) = 0.000000 0.000000
R(11,X) = 4.780552 2.529759
R(11,Y) = -0.219001 -0.115890
R(11,Z) = 0.000000 0.000000
R(12,X) = 2.785067 1.473794
R(12,Y) = -4.880246 -2.582515
R(12,Z) = 0.000000 0.000000
R(13,X) = -6.698201 -3.544535
R(13,Y) = 1.327354 0.702406
R(13,Z) = 0.000000 0.000000
R(14,X) = -6.078947 -3.216840
R(14,Y) = -2.683098 -1.419834
R(14,Z) = 0.000000 0.000000
R(15,X) = 2.127054 1.125588
R(15,Y) = 6.418973 3.396774
R(15,Z) = 0.000000 0.000000
R(16,X) = 5.370983 2.842202
R(16,Y) = 3.959532 2.095294
R(16,Z) = 0.000000 0.000000
R(17,X) = 1.522021 0.805419
R(17,Y) = -6.805738 -3.601441
R(17,Z) = 0.000000 0.000000
R(18,X) = 5.085940 2.691364
R(18,Y) = -4.781470 -2.530245
R(18,Z) = 0.000000 0.000000
R(19,X) = -4.602951 -2.435777
R(19,Y) = 4.487810 2.374847
R(19,Z) = 0.000000 0.000000
R(20,X) = -2.004580 -1.060778
R(20,Y) = 5.813727 3.076492
R(20,Z) = 1.638572 0.867095
R(21,X) = -2.004580 -1.060778
R(21,Y) = 5.813727 3.076492
R(21,Z) = -1.638572 -0.867095
Current energy : -885.3670985957
Energy change for the previous step:
Projected : 0.0011695103
Actual : -0.0000348992
Performing BFGS update.
Previous computed or guess Hessian on step 1.
Steps to be used in Hessian update: 2 1
Taking RFO optimization step.
Going to follow RFO solution 1.
Using RFO vector 1.
Norm of target step-size 0.31982
Projected energy change by RFO approximation: 0.0047625451
Back-transformation to cartesian coordinates...
Successfully converged to displaced geometry.
--- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG ---
---------------------------------------------------------------------------
Coordinate Previous Force Change New
---------- -------- ------ ------ ------
1 R(1,X) = -1.312896 0.001400 0.021777 -1.291119
2 R(1,Y) = -0.088910 0.001328 -0.030342 -0.119253
3 R(1,Z) = 0.000000 0.000000 0.000000 0.000000
4 R(2,X) = -0.658584 -0.000515 0.012343 -0.646241
5 R(2,Y) = 1.166594 -0.000322 -0.025353 1.141241
6 R(2,Z) = 0.000000 0.000000 0.000000 0.000000
7 R(3,X) = -0.631835 -0.001852 0.030003 -0.601832
8 R(3,Y) = -1.298069 0.000673 -0.025628 -1.323697
9 R(3,Z) = 0.000000 0.000000 0.000000 0.000000
10 R(4,X) = -1.176934 -0.000821 0.036310 -1.140624
11 R(4,Y) = -2.225946 -0.001483 -0.029472 -2.255418
12 R(4,Z) = 0.000000 0.000000 0.000000 0.000000
13 R(5,X) = -1.367175 -0.003711 -0.002502 -1.369677
14 R(5,Y) = 2.494269 -0.000678 -0.032939 2.461329
15 R(5,Z) = 0.000000 0.000000 0.000000 0.000000
16 R(6,X) = 0.755286 -0.002322 0.013651 0.768936
17 R(6,Y) = 1.080097 -0.000042 -0.015483 1.064615
18 R(6,Z) = 0.000000 0.000000 0.000000 0.000000
19 R(7,X) = 1.453292 0.001930 0.021610 1.474902
20 R(7,Y) = -0.115483 0.004169 -0.010824 -0.126307
21 R(7,Z) = 0.000000 0.000000 0.000000 0.000000
22 R(8,X) = -2.812997 -0.003232 0.022873 -2.790124
23 R(8,Y) = -0.270526 0.000252 -0.042547 -0.313073
24 R(8,Z) = 0.000000 0.000000 0.000000 0.000000
25 R(9,X) = 0.743715 0.000537 0.030031 0.773746
26 R(9,Y) = -1.294890 -0.000010 -0.015983 -1.310873
27 R(9,Z) = 0.000000 0.000000 0.000000 0.000000
28 R(10,X) = 1.639164 0.002449 0.013826 1.652990
29 R(10,Y) = 2.292319 0.000896 -0.014927 2.277392
30 R(10,Z) = 0.000000 0.000000 0.000000 0.000000
31 R(11,X) = 2.529759 0.002354 0.021766 2.551525
32 R(11,Y) = -0.115890 0.000211 -0.003413 -0.119303
33 R(11,Z) = 0.000000 0.000000 0.000000 0.000000
34 R(12,X) = 1.473794 -0.000325 0.039234 1.513028
35 R(12,Y) = -2.582515 0.000181 -0.011037 -2.593552
36 R(12,Z) = 0.000000 0.000000 0.000000 0.000000
37 R(13,X) = -3.544535 0.001131 0.014874 -3.529661
38 R(13,Y) = 0.702406 0.001024 -0.048496 0.653910
39 R(13,Z) = 0.000000 0.000000 0.000000 0.000000
40 R(14,X) = -3.216840 0.001852 0.032726 -3.184114
41 R(14,Y) = -1.419834 -0.001905 -0.046116 -1.465951
42 R(14,Z) = 0.000000 0.000000 0.000000 0.000000
43 R(15,X) = 1.125588 0.005036 0.016199 1.141787
44 R(15,Y) = 3.396774 0.001019 -0.013909 3.382865
45 R(15,Z) = 0.000000 0.000000 0.000000 0.000000
46 R(16,X) = 2.842202 0.000185 0.013465 2.855667
47 R(16,Y) = 2.095294 -0.003801 -0.017317 2.077977
48 R(16,Z) = 0.000000 0.000000 0.000000 0.000000
49 R(17,X) = 0.805419 -0.000139 0.046336 0.851755
50 R(17,Y) = -3.601441 -0.000801 -0.015826 -3.617267
51 R(17,Z) = 0.000000 0.000000 0.000000 0.000000
52 R(18,X) = 2.691364 0.001240 0.038978 2.730341
53 R(18,Y) = -2.530245 0.000123 -0.002702 -2.532947
54 R(18,Z) = 0.000000 0.000000 0.000000 0.000000
55 R(19,X) = -2.435777 -0.001935 -0.001188 -2.436965
56 R(19,Y) = 2.374847 -0.000472 -0.044493 2.330354
57 R(19,Z) = 0.000000 0.000000 0.000000 0.000000
58 R(20,X) = -1.060778 -0.001389 -0.009882 -1.070660
59 R(20,Y) = 3.076492 -0.000460 -0.029557 3.046934
60 R(20,Z) = 0.867095 -0.000241 0.000001 0.867096
61 R(21,X) = -1.060778 -0.001389 -0.009882 -1.070660
62 R(21,Y) = 3.076492 -0.000460 -0.029557 3.046934
63 R(21,Z) = -0.867095 0.000241 -0.000001 -0.867096
---------------------------------------------------------------------------
Successfully symmetrized geometry.
==> Convergence Check <==
Measures of convergence in internal coordinates in au.
Criteria marked as inactive (o), active & met (*), and active & unmet ( ).
---------------------------------------------------------------------------------------------
Step Total Energy Delta E MAX Force RMS Force MAX Disp RMS Disp
---------------------------------------------------------------------------------------------
Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o
---------------------------------------------------------------------------------------------
3 -885.36709860 -3.49e-05 6.11e-04 1.78e-04 o 9.16e-02 4.03e-02 o ~
---------------------------------------------------------------------------------------------
Writing optimization data to binary file.
Structure for next step:
Cartesian Geometry (in Angstrom)
C -1.2911188701 -0.1192527525 0.0000000000
C -0.6462412173 1.1412410264 0.0000000000
C -0.6018322042 -1.3236969747 0.0000000000
H -1.1406244496 -2.2554183573 0.0000000000
C -1.3696766450 2.4613294740 0.0000000000
C 0.7689361739 1.0646145546 0.0000000000
C 1.4749015273 -0.1263074269 0.0000000000
N -2.7901238630 -0.3130731754 0.0000000000
C 0.7737457683 -1.3108726451 0.0000000000
N 1.6529904783 2.2773918733 0.0000000000
H 2.5515247486 -0.1193033722 0.0000000000
N 1.5130276524 -2.5935522120 0.0000000000
O -3.5296610181 0.6539098712 0.0000000000
O -3.1841140052 -1.4659505564 0.0000000000
O 1.1417870598 3.3828650548 0.0000000000
O 2.8556665659 2.0779771054 0.0000000000
O 0.8517546129 -3.6172670670 0.0000000000
O 2.7303414891 -2.5329467607 0.0000000000
H -2.4369648244 2.3303539996 0.0000000000
H -1.0706600811 3.0469342705 0.8670959140
H -1.0706600811 3.0469342705 -0.8670959140
--------------------------
OPTKING Finished Execution
--------------------------
Structure for next step:
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
C -1.314130602681 -0.095974121805 0.000000000000
C -0.669252947355 1.164519662077 0.000000000000
C -0.624843934111 -1.300418348660 0.000000000000
H -1.163636181587 -2.232139734963 0.000000000000
C -1.392688377965 2.484608114880 0.000000000000
C 0.745924449422 1.087893190017 0.000000000000
C 1.451889805551 -0.103028796160 0.000000000000
N -2.813135601562 -0.289794545435 0.000000000000
C 0.750734043795 -1.287594019015 0.000000000000
N 1.629978757298 2.300670513496 0.000000000000
H 2.528513031043 -0.096024741517 0.000000000000
N 1.490015930824 -2.570273590980 0.000000000000
O -3.552672759542 0.677188504937 0.000000000000
O -3.207125745308 -1.442671930959 0.000000000000
O 1.118775336777 3.406143699302 0.000000000000
O 2.832654849561 2.101255744772 0.000000000000
O 0.828742888663 -3.593988450041 0.000000000000
O 2.707329772242 -2.509668139469 0.000000000000
H -2.459976561533 2.353632639998 0.000000000000
H -1.093671812884 3.070212913706 0.867095917407
H -1.093671812884 3.070212913706 -0.867095917407
gradient() will perform analytic gradient computation.
*** tstart() called on ac0007
*** at Fri May 13 16:05:50 2022
=> Loading Basis Set <=
Name: CC-PVTZ
Role: ORBITAL
Keyword: BASIS
atoms 1-3, 5-7, 9 entry C line 186 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz.gbs
atoms 4, 11, 19-21 entry H line 23 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz.gbs
atoms 8, 10, 12 entry N line 224 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz.gbs
atoms 13-18 entry O line 262 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz.gbs
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RKS Reference
38 Threads, 133514 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
C -1.314130602681 -0.095974121805 0.000000000000 12.000000000000
C -0.669252947355 1.164519662077 0.000000000000 12.000000000000
C -0.624843934111 -1.300418348660 0.000000000000 12.000000000000
H -1.163636181587 -2.232139734963 0.000000000000 1.007825032230
C -1.392688377965 2.484608114880 0.000000000000 12.000000000000
C 0.745924449422 1.087893190017 0.000000000000 12.000000000000
C 1.451889805551 -0.103028796160 0.000000000000 12.000000000000
N -2.813135601562 -0.289794545435 0.000000000000 14.003074004430
C 0.750734043795 -1.287594019015 0.000000000000 12.000000000000
N 1.629978757298 2.300670513496 0.000000000000 14.003074004430
H 2.528513031043 -0.096024741517 0.000000000000 1.007825032230
N 1.490015930824 -2.570273590980 0.000000000000 14.003074004430
O -3.552672759542 0.677188504937 0.000000000000 15.994914619570
O -3.207125745308 -1.442671930959 0.000000000000 15.994914619570
O 1.118775336777 3.406143699302 0.000000000000 15.994914619570
O 2.832654849561 2.101255744772 0.000000000000 15.994914619570
O 0.828742888663 -3.593988450041 0.000000000000 15.994914619570
O 2.707329772242 -2.509668139469 0.000000000000 15.994914619570
H -2.459976561533 2.353632639998 0.000000000000 1.007825032230
H -1.093671812884 3.070212913706 0.867095917407 1.007825032230
H -1.093671812884 3.070212913706 -0.867095917407 1.007825032230
Running in cs symmetry.
Rotational constants: A = 0.01814 B = 0.01772 C = 0.00898 [cm^-1]
Rotational constants: A = 543.75384 B = 531.21232 C = 269.13868 [MHz]
Nuclear repulsion = 1098.259474795279857
Charge = 0
Multiplicity = 1
Electrons = 116
Nalpha = 58
Nbeta = 58
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is READ.
Energy threshold = 1.00e-06
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: CC-PVTZ
Blend: CC-PVTZ
Number of shells: 190
Number of basis function: 550
Number of Cartesian functions: 635
Spherical Harmonics?: true
Max angular momentum: 3
==> DFT Potential <==
=> Composite Functional: B3LYP <=
B3LYP Hyb-GGA Exchange-Correlation Functional
P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994)
Deriv = 1
GGA = TRUE
Meta = FALSE
Exchange Hybrid = TRUE
MP2 Hybrid = FALSE
=> Exchange Functionals <=
0.0800 Slater exchange
0.7200 Becke 88
=> Exact (HF) Exchange <=
0.2000 HF
=> Correlation Functionals <=
0.1900 Vosko, Wilk & Nusair (VWN5_RPA)
0.8100 Lee, Yang & Parr
=> Molecular Quadrature <=
Radial Scheme = TREUTLER
Pruning Scheme = FLAT
Nuclear Scheme = TREUTLER
BS radius alpha = 1
Pruning alpha = 1
Radial Points = 75
Spherical Points = 302
Total Points = 467602
Total Blocks = 3485
Max Points = 256
Max Functions = 420
=> Loading Basis Set <=
Name: (CC-PVTZ AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1-3, 5-7, 9 entry C line 125 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz-jkfit.gbs
atoms 4, 11, 19-21 entry H line 51 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz-jkfit.gbs
atoms 8, 10, 12 entry N line 177 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz-jkfit.gbs
atoms 13-18 entry O line 229 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz-jkfit.gbs
=> Loading Basis Set <=
Name: CC-PVTZ
Role: ORBITAL
Keyword: BASIS
atoms 1-3, 5-7, 9 entry C line 186 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz.gbs
atoms 4, 11, 19-21 entry H line 23 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz.gbs
atoms 8, 10, 12 entry N line 224 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz.gbs
atoms 13-18 entry O line 262 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz.gbs
Reading orbitals from file 180, no projection.
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A' 364 364 0 0 0 0
A" 186 186 0 0 0 0
-------------------------------------------------------
Total 550 550 58 58 58 0
-------------------------------------------------------
==> Integral Setup <==
DFHelper Memory: AOs need 2.598 GiB; user supplied 94.087 GiB. Using in-core AOs.
==> MemDFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 38
Memory [MiB]: 96345
Algorithm: Disk
Schwarz Cutoff: 1E-12
Mask sparsity (%): 23.5517
Fitting Condition: 1E-10
=> Auxiliary Basis Set <=
Basis Set: (CC-PVTZ AUX)
Blend: CC-PVTZ-JKFIT
Number of shells: 450
Number of basis function: 1414
Number of Cartesian functions: 1711
Spherical Harmonics?: true
Max angular momentum: 4
Cached 100.0% of DFT collocation blocks in 3.701 [GiB].
Minimum eigenvalue in the overlap matrix is 3.0268090037E-05.
Using Symmetric Orthogonalization.
SCF Guess: Orbitals guess was supplied from a previous computation.
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RKS iter 0: -885.36540617968024 -8.85365e+02 1.12199e-04
@DF-RKS iter 1: -885.36710068119760 -1.69450e-03 9.77933e-06 DIIS
@DF-RKS iter 2: -885.36707678852940 2.38927e-05 2.14102e-05 DIIS
@DF-RKS iter 3: -885.36710733538348 -3.05469e-05 4.50270e-06 DIIS
@DF-RKS iter 4: -885.36710806984456 -7.34461e-07 2.72747e-06 DIIS
@DF-RKS iter 5: -885.36710854722992 -4.77385e-07 6.91565e-07 DIIS
@DF-RKS iter 6: -885.36710856783054 -2.06006e-08 3.89967e-07 DIIS
@DF-RKS iter 7: -885.36710857636365 -8.53311e-09 1.51072e-07 DIIS
@DF-RKS iter 8: -885.36710857775404 -1.39039e-09 3.59460e-08 DIIS
@DF-RKS iter 9: -885.36710857782396 -6.99174e-11 9.72917e-09 DIIS
Energy and wave function converged.
==> Post-Iterations <==
Orbital Energies [Eh]
---------------------
Doubly Occupied:
1Ap -19.197407 2Ap -19.196382 3Ap -19.195228
4Ap -19.194122 5Ap -19.194112 6Ap -19.193571
7Ap -14.596156 8Ap -14.593351 9Ap -14.590870
10Ap -10.297375 11Ap -10.294983 12Ap -10.288636
13Ap -10.287294 14Ap -10.258400 15Ap -10.258386
16Ap -10.202305 17Ap -1.273334 18Ap -1.270673
19Ap -1.268407 20Ap -1.098084 21Ap -1.096040
22Ap -1.095664 23Ap -0.960296 24Ap -0.877872
25Ap -0.871775 26Ap -0.794200 27Ap -0.760469
28Ap -0.748791 29Ap -0.707674 30Ap -0.634363
31Ap -0.630599 32Ap -0.603020 1App -0.580166
33Ap -0.577060 2App -0.575417 3App -0.573613
34Ap -0.572566 35Ap -0.565021 36Ap -0.550329
37Ap -0.546593 38Ap -0.528766 39Ap -0.526176
4App -0.469068 40Ap -0.456545 41Ap -0.441733
42Ap -0.430914 5App -0.429465 43Ap -0.360114
6App -0.355644 7App -0.351545 8App -0.350191
44Ap -0.346489 45Ap -0.342928 9App -0.337502
46Ap -0.333851 47Ap -0.331504 10App -0.329141
48Ap -0.321386
Virtual:
11App -0.136749 12App -0.133668 13App -0.114131
14App -0.041727 15App -0.037666 49Ap 0.025573
50Ap 0.038251 51Ap 0.071160 52Ap 0.075424
16App 0.078130 53Ap 0.099764 54Ap 0.114756
17App 0.120396 55Ap 0.126000 56Ap 0.137312
57Ap 0.164414 58Ap 0.166847 59Ap 0.177461
18App 0.208248 60Ap 0.214633 61Ap 0.230980
19App 0.234242 62Ap 0.244763 63Ap 0.248354
64Ap 0.260748 65Ap 0.270616 20App 0.275930
66Ap 0.287676 67Ap 0.299045 21App 0.300601
68Ap 0.305647 69Ap 0.311975 70Ap 0.313876
71Ap 0.335799 72Ap 0.342675 22App 0.346363
73Ap 0.349459 23App 0.366920 74Ap 0.370167
75Ap 0.381816 24App 0.402145 76Ap 0.412794
77Ap 0.423178 25App 0.432431 78Ap 0.432839
79Ap 0.440918 80Ap 0.448068 26App 0.453498
81Ap 0.457282 82Ap 0.463040 83Ap 0.474890
84Ap 0.489401 27App 0.506366 85Ap 0.509272
86Ap 0.521836 28App 0.522221 87Ap 0.535371
29App 0.535411 88Ap 0.548314 30App 0.568567
89Ap 0.575177 90Ap 0.599168 91Ap 0.606354
31App 0.613210 32App 0.617114 92Ap 0.628586
93Ap 0.637000 33App 0.638677 34App 0.643961
94Ap 0.645940 95Ap 0.648191 35App 0.665594
96Ap 0.667749 97Ap 0.679211 36App 0.690786
98Ap 0.699160 99Ap 0.715486 37App 0.716674
38App 0.728382 100Ap 0.729541 101Ap 0.741803
102Ap 0.756326 39App 0.759327 40App 0.771426
103Ap 0.793591 104Ap 0.801734 105Ap 0.814463
106Ap 0.822507 41App 0.845248 107Ap 0.859783
108Ap 0.863388 109Ap 0.879153 110Ap 0.895949
42App 0.900452 111Ap 0.919063 112Ap 0.927175
43App 0.927211 44App 0.931274 113Ap 0.938854
114Ap 0.950871 45App 0.968728 115Ap 0.974472
116Ap 0.997751 46App 1.001710 117Ap 1.005730
118Ap 1.018447 47App 1.031333 119Ap 1.034365
48App 1.053422 49App 1.054812 50App 1.074416
120Ap 1.081961 121Ap 1.104533 122Ap 1.111942
51App 1.148497 123Ap 1.159275 52App 1.163216
124Ap 1.175795 125Ap 1.210239 126Ap 1.234680
53App 1.234891 127Ap 1.242723 128Ap 1.269263
54App 1.281995 129Ap 1.289388 55App 1.293932
56App 1.310996 130Ap 1.323979 131Ap 1.343523
132Ap 1.375811 57App 1.391338 133Ap 1.397188
58App 1.407010 134Ap 1.411818 135Ap 1.416098
136Ap 1.454037 137Ap 1.468092 138Ap 1.475479
59App 1.479995 139Ap 1.484724 60App 1.485391
140Ap 1.492659 61App 1.504163 141Ap 1.515934
142Ap 1.518298 62App 1.529201 143Ap 1.537934
144Ap 1.553583 145Ap 1.572257 146Ap 1.589636
147Ap 1.597236 63App 1.612851 64App 1.633707
65App 1.642591 148Ap 1.647290 149Ap 1.659977
150Ap 1.692126 66App 1.698051 151Ap 1.701349
152Ap 1.702190 153Ap 1.746007 154Ap 1.768553
155Ap 1.789898 156Ap 1.791073 157Ap 1.825129
158Ap 1.838884 159Ap 1.880271 67App 1.904921
160Ap 1.914210 68App 1.953950 161Ap 1.968964
69App 1.982425 162Ap 1.992610 70App 1.998145
163Ap 2.043267 71App 2.066730 164Ap 2.078077
72App 2.078754 73App 2.117183 165Ap 2.125993
74App 2.140208 75App 2.155699 166Ap 2.171733
167Ap 2.184931 168Ap 2.196181 169Ap 2.207440
76App 2.207873 170Ap 2.228896 77App 2.234873
171Ap 2.241708 172Ap 2.247855 173Ap 2.264607
174Ap 2.288313 175Ap 2.302033 78App 2.309923
176Ap 2.313944 177Ap 2.333104 178Ap 2.346942
179Ap 2.387247 180Ap 2.409176 79App 2.412964
80App 2.413967 81App 2.458078 181Ap 2.458628
182Ap 2.470221 183Ap 2.477779 184Ap 2.505774
82App 2.544585 185Ap 2.557160 83App 2.618045
186Ap 2.629832 187Ap 2.638831 84App 2.643840
85App 2.663351 188Ap 2.665677 189Ap 2.685924
86App 2.686599 87App 2.726862 190Ap 2.727373
88App 2.736758 191Ap 2.758753 192Ap 2.775733
89App 2.779432 90App 2.804777 193Ap 2.827263
91App 2.839717 194Ap 2.850363 195Ap 2.864068
92App 2.865984 196Ap 2.866973 93App 2.879046
94App 2.887468 197Ap 2.891642 95App 2.910660
198Ap 2.922784 96App 2.925976 199Ap 2.936195
200Ap 2.948584 201Ap 2.981271 97App 2.981438
202Ap 2.991579 203Ap 3.005988 204Ap 3.006912
98App 3.015236 205Ap 3.035708 99App 3.047114
206Ap 3.053052 100App 3.085736 207Ap 3.093086
208Ap 3.102545 101App 3.121643 209Ap 3.135995
210Ap 3.154742 102App 3.161187 103App 3.165719
211Ap 3.175362 212Ap 3.242484 104App 3.248578
213Ap 3.263076 105App 3.291042 214Ap 3.296951
106App 3.315622 215Ap 3.319207 216Ap 3.324669
107App 3.343042 217Ap 3.364435 218Ap 3.370059
108App 3.371194 219Ap 3.391865 220Ap 3.414204
221Ap 3.417382 109App 3.431781 222Ap 3.450147
110App 3.450466 111App 3.469091 112App 3.479798
223Ap 3.502882 224Ap 3.521167 113App 3.564833
225Ap 3.582987 226Ap 3.599118 114App 3.601554
227Ap 3.604576 115App 3.611060 116App 3.623562
117App 3.639724 228Ap 3.665372 118App 3.668578
119App 3.684497 229Ap 3.706766 230Ap 3.730253
120App 3.743651 121App 3.747173 231Ap 3.765775
232Ap 3.786692 233Ap 3.800616 234Ap 3.818067
122App 3.819016 235Ap 3.836557 236Ap 3.848869
237Ap 3.869365 238Ap 3.875962 239Ap 3.886349
123App 3.898245 240Ap 3.900342 124App 3.935028
241Ap 3.935146 125App 3.949797 242Ap 3.969090
126App 3.978232 243Ap 3.981425 127App 3.999504
128App 4.006588 244Ap 4.007131 245Ap 4.013960
129App 4.026317 246Ap 4.029426 247Ap 4.038172
248Ap 4.067661 249Ap 4.084664 130App 4.086685
131App 4.111155 250Ap 4.116554 132App 4.124469
251Ap 4.128826 133App 4.140485 252Ap 4.157882
253Ap 4.172186 254Ap 4.200392 134App 4.205286
255Ap 4.219911 256Ap 4.223964 135App 4.232542
257Ap 4.233614 136App 4.257392 258Ap 4.259621
259Ap 4.284859 137App 4.285416 260Ap 4.314975
138App 4.358860 261Ap 4.376533 262Ap 4.391251
139App 4.405450 263Ap 4.443557 140App 4.458202
264Ap 4.469357 265Ap 4.480595 266Ap 4.503736
141App 4.533740 267Ap 4.564405 268Ap 4.573394
269Ap 4.582245 270Ap 4.588695 142App 4.596196
271Ap 4.606176 272Ap 4.607199 143App 4.627267
144App 4.661255 145App 4.663056 273Ap 4.664734
146App 4.700204 274Ap 4.701131 275Ap 4.719908
147App 4.736841 148App 4.738422 276Ap 4.748308
149App 4.781480 277Ap 4.795128 150App 4.809058
278Ap 4.810811 279Ap 4.834787 280Ap 4.874450
151App 4.876846 281Ap 4.897252 282Ap 4.944862
283Ap 4.949030 284Ap 5.006366 285Ap 5.020739
286Ap 5.040800 152App 5.062462 287Ap 5.066709
153App 5.078206 288Ap 5.086394 154App 5.092532
155App 5.094106 289Ap 5.100751 156App 5.107897
157App 5.111357 158App 5.126686 290Ap 5.127326
291Ap 5.142549 292Ap 5.156866 159App 5.170694
293Ap 5.176634 294Ap 5.216273 295Ap 5.223493
160App 5.228780 296Ap 5.241997 297Ap 5.259758
161App 5.272577 298Ap 5.275284 162App 5.275364
299Ap 5.282373 300Ap 5.289908 163App 5.294214
164App 5.300658 301Ap 5.339756 302Ap 5.356016
303Ap 5.406134 304Ap 5.442050 305Ap 5.476148
306Ap 5.481556 307Ap 5.546389 165App 5.578374
166App 5.589110 167App 5.604691 308Ap 5.610019
309Ap 5.615415 310Ap 5.632867 311Ap 5.655817
312Ap 5.718478 313Ap 5.808068 314Ap 5.827359
168App 5.834363 315Ap 5.897413 316Ap 5.927006
317Ap 5.967334 318Ap 6.003183 319Ap 6.057183
320Ap 6.160392 169App 6.195873 170App 6.212614
171App 6.221233 172App 6.248859 173App 6.258142
174App 6.283691 175App 6.311166 176App 6.313224
321Ap 6.319774 177App 6.321710 322Ap 6.378242
323Ap 6.381030 324Ap 6.398921 178App 6.417912
179App 6.434443 325Ap 6.439421 180App 6.440944
326Ap 6.449681 327Ap 6.459194 328Ap 6.497233
329Ap 6.515976 330Ap 6.540156 331Ap 6.625971
332Ap 6.651648 333Ap 6.691821 181App 6.816757
182App 6.819806 183App 6.823784 184App 6.839012
185App 6.842591 186App 6.848491 334Ap 6.854220
335Ap 6.868135 336Ap 6.912757 337Ap 7.049963
338Ap 7.059550 339Ap 7.066596 340Ap 7.162040
341Ap 7.164801 342Ap 7.178806 343Ap 7.190773
344Ap 7.202030 345Ap 7.217906 346Ap 7.496436
347Ap 7.523080 348Ap 7.573502 349Ap 8.131418
350Ap 9.230825 351Ap 9.374924 352Ap 9.429748
353Ap 11.764365 354Ap 11.949849 355Ap 12.401750
356Ap 12.664157 357Ap 12.898552 358Ap 13.375461
359Ap 13.502107 360Ap 13.587699 361Ap 13.666986
362Ap 14.039982 363Ap 14.215411 364Ap 15.148667
Final Occupation by Irrep:
Ap App
DOCC [ 48, 10 ]
@DF-RKS Final Energy: -885.36710857782396
=> Energetics <=
Nuclear Repulsion Energy = 1098.2594747952798571
One-Electron Energy = -3387.9501993416442929
Two-Electron Energy = 1494.9141522699874258
DFT Exchange-Correlation Energy = -90.5905363014468179
Empirical Dispersion Energy = 0.0000000000000000
VV10 Nonlocal Energy = 0.0000000000000000
Total Energy = -885.3671085778238421
Computation Completed
Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0]
Properties computed using the SCF density matrix
Nuclear Dipole Moment: [e a0]
X: -3.0746 Y: 5.7754 Z: 0.0000
Electronic Dipole Moment: [e a0]
X: 2.7385 Y: -5.2009 Z: 0.0000
Dipole Moment: [e a0]
X: -0.3360 Y: 0.5745 Z: 0.0000 Total: 0.6656
Dipole Moment: [D]
X: -0.8541 Y: 1.4603 Z: 0.0000 Total: 1.6917
*** tstop() called on ac0007 at Fri May 13 16:06:20 2022
Module time:
user time = 248.12 seconds = 4.14 minutes
system time = 18.08 seconds = 0.30 minutes
total time = 30 seconds = 0.50 minutes
Total time:
user time = 2073.89 seconds = 34.56 minutes
system time = 101.75 seconds = 1.70 minutes
total time = 181 seconds = 3.02 minutes
*** tstart() called on ac0007
*** at Fri May 13 16:06:20 2022
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
C -1.314130602681 -0.095974121805 0.000000000000 12.000000000000
C -0.669252947355 1.164519662077 0.000000000000 12.000000000000
C -0.624843934111 -1.300418348660 0.000000000000 12.000000000000
H -1.163636181587 -2.232139734963 0.000000000000 1.007825032230
C -1.392688377965 2.484608114880 0.000000000000 12.000000000000
C 0.745924449422 1.087893190017 0.000000000000 12.000000000000
C 1.451889805551 -0.103028796160 0.000000000000 12.000000000000
N -2.813135601562 -0.289794545435 0.000000000000 14.003074004430
C 0.750734043795 -1.287594019015 0.000000000000 12.000000000000
N 1.629978757298 2.300670513496 0.000000000000 14.003074004430
H 2.528513031043 -0.096024741517 0.000000000000 1.007825032230
N 1.490015930824 -2.570273590980 0.000000000000 14.003074004430
O -3.552672759542 0.677188504937 0.000000000000 15.994914619570
O -3.207125745308 -1.442671930959 0.000000000000 15.994914619570
O 1.118775336777 3.406143699302 0.000000000000 15.994914619570
O 2.832654849561 2.101255744772 0.000000000000 15.994914619570
O 0.828742888663 -3.593988450041 0.000000000000 15.994914619570
O 2.707329772242 -2.509668139469 0.000000000000 15.994914619570
H -2.459976561533 2.353632639998 0.000000000000 1.007825032230
H -1.093671812884 3.070212913706 0.867095917407 1.007825032230
H -1.093671812884 3.070212913706 -0.867095917407 1.007825032230
Nuclear repulsion = 1098.259474795279857
==> Basis Set <==
Basis Set: CC-PVTZ
Blend: CC-PVTZ
Number of shells: 190
Number of basis function: 550
Number of Cartesian functions: 635
Spherical Harmonics?: true
Max angular momentum: 3
==> DFJKGrad: Density-Fitted SCF Gradients <==
Gradient: 1
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 38
Integrals threads: 38
Memory [MiB]: 100135
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-10
=> Auxiliary Basis Set <=
Basis Set: (CC-PVTZ AUX)
Blend: CC-PVTZ-JKFIT
Number of shells: 450
Number of basis function: 1414
Number of Cartesian functions: 1711
Spherical Harmonics?: true
Max angular momentum: 4
==> DFT Potential <==
=> Composite Functional: B3LYP <=
B3LYP Hyb-GGA Exchange-Correlation Functional
P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994)
Deriv = 1
GGA = TRUE
Meta = FALSE
Exchange Hybrid = TRUE
MP2 Hybrid = FALSE
=> Exchange Functionals <=
0.0800 Slater exchange
0.7200 Becke 88
=> Exact (HF) Exchange <=
0.2000 HF
=> Correlation Functionals <=
0.1900 Vosko, Wilk & Nusair (VWN5_RPA)
0.8100 Lee, Yang & Parr
=> Molecular Quadrature <=
Radial Scheme = TREUTLER
Pruning Scheme = FLAT
Nuclear Scheme = TREUTLER
BS radius alpha = 1
Pruning alpha = 1
Radial Points = 75
Spherical Points = 302
Total Points = 467602
Total Blocks = 3485
Max Points = 256
Max Functions = 420
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.000193341558 -0.000025897604 0.000000000000
2 -0.000000544924 0.000026618523 0.000000000000
3 -0.000044909137 0.000072036917 0.000000000000
4 0.000008979198 0.000077003946 0.000000000000
5 -0.000595805651 -0.000116154371 0.000000000000
6 0.000134679940 0.000347260261 0.000000000000
7 0.000146431113 0.000250605765 0.000000000000
8 0.000291647151 0.000010234526 0.000000000000
9 -0.000002193892 0.000024608529 0.000000000000
10 0.000045097649 -0.000429776725 0.000000000000
11 -0.000022570138 0.000028782820 0.000000000000
12 0.000011392761 0.000042097984 0.000000000000
13 0.000008713697 0.000213829247 0.000000000000
14 -0.000094031519 -0.000130894414 0.000000000000
15 0.000635438622 0.000167523925 0.000000000000
16 -0.000080863627 -0.000228089233 0.000000000000
17 -0.000049955207 -0.000048585633 0.000000000000
18 0.000059321863 -0.000057576283 0.000000000000
19 0.000062963309 0.000016274631 0.000000000000
20 -0.000171885487 -0.000092412760 -0.000165690024
21 -0.000171885487 -0.000092412760 0.000165690024
*** tstop() called on ac0007 at Fri May 13 16:06:33 2022
Module time:
user time = 201.80 seconds = 3.36 minutes
system time = 2.76 seconds = 0.05 minutes
total time = 13 seconds = 0.22 minutes
Total time:
user time = 2275.70 seconds = 37.93 minutes
system time = 104.51 seconds = 1.74 minutes
total time = 194 seconds = 3.23 minutes
-----------------------------------------
OPTKING 2.0: for geometry optimizations
- R.A. King, Bethel University
-----------------------------------------
dynamic level = 0
conv_max_force = 3.00e-04
conv_rms_force = 0.00e+00
conv_max_DE = 1.00e-06
conv_max_disp = 1.20e-03
conv_rms_disp = 0.00e+00
SD Hessian = 1.00e+00
scale_connectivity = 1.30e+00
interfragment_scale_connectivity = 1.80e+00
fragment_mode = single
interfragment_mode = fixed
intcos_generate_exit = false
print_params = true
print_lvl = 1
ensure_bt_convergence = false
rfo_follow_root = false
rfo_root = 0
rfo_normalization_max = 1.00e+02
rsrfo_alpha_max = 1.000e+08
step_type = RFO
opt. coordinates = Cartesian
linesearch_static_N = 8
linesearch_static_min = 1.000e-03
linesearch_static_max = 1.000e-01
consecutive_backsteps = 0
intrafragment_H = Lindh
interfragment_H = Default
H_update = BFGS
H_update_use_last = 2
freeze_intrafragment = false
intrafragment_step_limit= 1.00e+00
interfragment_step_limit= 5.00e-01
add_auxiliary_bonds = true
H_guess_every = false
auxiliary_bond_factor = 2.50e+00
H_update_limit = true
H_update_limit_scale = 5.00e-01
H_update_limit_max = 1.00e+00
H_update_den_tol = 1.00e-07
interfragment_distance_inverse= false
write_final_step_geometry= false
maximum_H_bond_distance= 4.30e+00
read_cartesian_H = false
fb_fragments = false
fb_fragments_only = false
frozen_distance:
frozen_bend:
frozen_dihedral:
frozen_cartesian:
fixed_distance:
fixed_bend:
fixed_dihedral:
print_trajectory_xyz_file = false
Previous internal coordinate definitions found.
---Fragment 1 Geometry and Gradient---
C -2.4833469321 -0.1813648053 0.0000000000
C -1.2647047792 2.2006232290 0.0000000000
C -1.1807839066 -2.4574345275 0.0000000000
H -2.1989536929 -4.2181327728 0.0000000000
C -2.6317996125 4.6952288662 0.0000000000
C 1.4095929197 2.0558201829 0.0000000000
C 2.7436740968 -0.1946962078 0.0000000000
N -5.3160558407 -0.5476323235 0.0000000000
C 1.4186817358 -2.4332000567 0.0000000000
N 3.0802134416 4.3476371754 0.0000000000
H 4.7781971333 -0.1814604627 0.0000000000
N 2.8157220318 -4.8571131544 0.0000000000
O -6.7135785289 1.2797008096 0.0000000000
O -6.0605893085 -2.7262548384 0.0000000000
O 2.1141789824 6.4366787356 0.0000000000
O 5.3529418736 3.9707978772 0.0000000000
O 1.5660970880 -6.7916538686 0.0000000000
O 5.1161118008 -4.7425854494 0.0000000000
H -4.6486819763 4.4477210895 0.0000000000
H -2.0667401975 5.8018615537 1.6385738084
H -2.0667401975 5.8018615537 -1.6385738084
-0.0001933416 -0.0000258976 0.0000000000
-0.0000005449 0.0000266185 0.0000000000
-0.0000449091 0.0000720369 0.0000000000
0.0000089792 0.0000770039 0.0000000000
-0.0005958057 -0.0001161544 0.0000000000
0.0001346799 0.0003472603 0.0000000000
0.0001464311 0.0002506058 0.0000000000
0.0002916472 0.0000102345 0.0000000000
-0.0000021939 0.0000246085 0.0000000000
0.0000450976 -0.0004297767 0.0000000000
-0.0000225701 0.0000287828 0.0000000000
0.0000113928 0.0000420980 0.0000000000
0.0000087137 0.0002138292 0.0000000000
-0.0000940315 -0.0001308944 0.0000000000
0.0006354386 0.0001675239 0.0000000000
-0.0000808636 -0.0002280892 0.0000000000
-0.0000499552 -0.0000485856 0.0000000000
0.0000593219 -0.0000575763 0.0000000000
0.0000629633 0.0000162746 0.0000000000
-0.0001718855 -0.0000924128 -0.0001656900
-0.0001718855 -0.0000924128 0.0001656900
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,X) = -2.483347 -1.314131
R(1,Y) = -0.181365 -0.095974
R(1,Z) = 0.000000 0.000000
R(2,X) = -1.264705 -0.669253
R(2,Y) = 2.200623 1.164520
R(2,Z) = 0.000000 0.000000
R(3,X) = -1.180784 -0.624844
R(3,Y) = -2.457435 -1.300418
R(3,Z) = 0.000000 0.000000
R(4,X) = -2.198954 -1.163636
R(4,Y) = -4.218133 -2.232140
R(4,Z) = 0.000000 0.000000
R(5,X) = -2.631800 -1.392688
R(5,Y) = 4.695229 2.484608
R(5,Z) = 0.000000 0.000000
R(6,X) = 1.409593 0.745924
R(6,Y) = 2.055820 1.087893
R(6,Z) = 0.000000 0.000000
R(7,X) = 2.743674 1.451890
R(7,Y) = -0.194696 -0.103029
R(7,Z) = 0.000000 0.000000
R(8,X) = -5.316056 -2.813136
R(8,Y) = -0.547632 -0.289795
R(8,Z) = 0.000000 0.000000
R(9,X) = 1.418682 0.750734
R(9,Y) = -2.433200 -1.287594
R(9,Z) = 0.000000 0.000000
R(10,X) = 3.080213 1.629979
R(10,Y) = 4.347637 2.300671
R(10,Z) = 0.000000 0.000000
R(11,X) = 4.778197 2.528513
R(11,Y) = -0.181460 -0.096025
R(11,Z) = 0.000000 0.000000
R(12,X) = 2.815722 1.490016
R(12,Y) = -4.857113 -2.570274
R(12,Z) = 0.000000 0.000000
R(13,X) = -6.713579 -3.552673
R(13,Y) = 1.279701 0.677189
R(13,Z) = 0.000000 0.000000
R(14,X) = -6.060589 -3.207126
R(14,Y) = -2.726255 -1.442672
R(14,Z) = 0.000000 0.000000
R(15,X) = 2.114179 1.118775
R(15,Y) = 6.436679 3.406144
R(15,Z) = 0.000000 0.000000
R(16,X) = 5.352942 2.832655
R(16,Y) = 3.970798 2.101256
R(16,Z) = 0.000000 0.000000
R(17,X) = 1.566097 0.828743
R(17,Y) = -6.791654 -3.593988
R(17,Z) = 0.000000 0.000000
R(18,X) = 5.116112 2.707330
R(18,Y) = -4.742585 -2.509668
R(18,Z) = 0.000000 0.000000
R(19,X) = -4.648682 -2.459977
R(19,Y) = 4.447721 2.353633
R(19,Z) = 0.000000 0.000000
R(20,X) = -2.066740 -1.093672
R(20,Y) = 5.801862 3.070213
R(20,Z) = 1.638574 0.867096
R(21,X) = -2.066740 -1.093672
R(21,Y) = 5.801862 3.070213
R(21,Z) = -1.638574 -0.867096
Current energy : -885.3671085778
Energy change for the previous step:
Projected : 0.0047625451
Actual : -0.0000099821
Performing BFGS update.
Previous computed or guess Hessian on step 1.
Steps to be used in Hessian update: 3 2
Taking RFO optimization step.
Going to follow RFO solution 1.
Using RFO vector 1.
Norm of target step-size 0.51404
Projected energy change by RFO approximation: 0.0092215116
Back-transformation to cartesian coordinates...
Successfully converged to displaced geometry.
--- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG ---
---------------------------------------------------------------------------
Coordinate Previous Force Change New
---------- -------- ------ ------ ------
1 R(1,X) = -1.314131 0.001593 0.032655 -1.281476
2 R(1,Y) = -0.095974 0.000213 -0.055509 -0.151483
3 R(1,Z) = 0.000000 0.000000 -0.000000 -0.000000
4 R(2,X) = -0.669253 0.000004 0.025520 -0.643733
5 R(2,Y) = 1.164520 -0.000219 -0.051996 1.112524
6 R(2,Z) = 0.000000 0.000000 -0.000000 -0.000000
7 R(3,X) = -0.624844 0.000370 0.039588 -0.585256
8 R(3,Y) = -1.300418 -0.000593 -0.051493 -1.351912
9 R(3,Z) = 0.000000 0.000000 -0.000000 -0.000000
10 R(4,X) = -1.163636 -0.000074 0.045064 -1.118572
11 R(4,Y) = -2.232140 -0.000634 -0.054573 -2.286713
12 R(4,Z) = 0.000000 0.000000 -0.000000 -0.000000
13 R(5,X) = -1.392688 0.004909 0.020304 -1.372384
14 R(5,Y) = 2.484608 0.000957 -0.054938 2.429670
15 R(5,Z) = 0.000000 0.000000 -0.000000 -0.000000
16 R(6,X) = 0.745924 -0.001110 0.025599 0.771523
17 R(6,Y) = 1.087893 -0.002861 -0.043796 1.044097
18 R(6,Z) = 0.000000 0.000000 -0.000000 -0.000000
19 R(7,X) = 1.451890 -0.001206 0.032738 1.484628
20 R(7,Y) = -0.103029 -0.002065 -0.039488 -0.142517
21 R(7,Z) = 0.000000 0.000000 -0.000000 -0.000000
22 R(8,X) = -2.813136 -0.002403 0.033545 -2.779591
23 R(8,Y) = -0.289795 -0.000084 -0.064156 -0.353951
24 R(8,Z) = 0.000000 0.000000 -0.000000 -0.000000
25 R(9,X) = 0.750734 0.000018 0.039503 0.790237
26 R(9,Y) = -1.287594 -0.000203 -0.043463 -1.331057
27 R(9,Z) = 0.000000 0.000000 -0.000000 -0.000000
28 R(10,X) = 1.629979 -0.000372 0.015631 1.645610
29 R(10,Y) = 2.300671 0.003541 -0.036242 2.264429
30 R(10,Z) = 0.000000 0.000000 -0.000000 -0.000000
31 R(11,X) = 2.528513 0.000186 0.032600 2.561113
32 R(11,Y) = -0.096025 -0.000237 -0.033312 -0.129337
33 R(11,Z) = 0.000000 0.000000 -0.000000 -0.000000
34 R(12,X) = 1.490016 -0.000094 0.046967 1.536983
35 R(12,Y) = -2.570274 -0.000347 -0.039214 -2.609488
36 R(12,Z) = 0.000000 0.000000 -0.000000 -0.000000
37 R(13,X) = -3.552673 -0.000072 0.028023 -3.524650
38 R(13,Y) = 0.677189 -0.001762 -0.068436 0.608752
39 R(13,Z) = 0.000000 0.000000 -0.000000 -0.000000
40 R(14,X) = -3.207126 0.000775 0.040290 -3.166836
41 R(14,Y) = -1.442672 0.001078 -0.066417 -1.509089
42 R(14,Z) = 0.000000 0.000000 -0.000000 -0.000000
43 R(15,X) = 1.118775 -0.005235 0.005766 1.124541
44 R(15,Y) = 3.406144 -0.001380 -0.040859 3.365285
45 R(15,Z) = 0.000000 0.000000 -0.000000 -0.000000
46 R(16,X) = 2.832655 0.000666 0.017396 2.850051
47 R(16,Y) = 2.101256 0.001879 -0.025677 2.075578
48 R(16,Z) = 0.000000 0.000000 -0.000000 -0.000000
49 R(17,X) = 0.828743 0.000412 0.052942 0.881685
50 R(17,Y) = -3.593988 0.000400 -0.043073 -3.637061
51 R(17,Z) = 0.000000 0.000000 -0.000000 -0.000000
52 R(18,X) = 2.707330 -0.000489 0.046601 2.753930
53 R(18,Y) = -2.509668 0.000474 -0.032229 -2.541897
54 R(18,Z) = 0.000000 0.000000 -0.000000 -0.000000
55 R(19,X) = -2.459977 -0.000519 0.020946 -2.439031
56 R(19,Y) = 2.353633 -0.000134 -0.059445 2.294188
57 R(19,Z) = 0.000000 0.000000 -0.000000 -0.000000
58 R(20,X) = -1.093672 0.001416 0.017941 -1.075731
59 R(20,Y) = 3.070213 0.000761 -0.053912 3.016301
60 R(20,Z) = 0.867096 0.001365 -0.000026 0.867070
61 R(21,X) = -1.093672 0.001416 0.017941 -1.075731
62 R(21,Y) = 3.070213 0.000761 -0.053912 3.016301
63 R(21,Z) = -0.867096 -0.001365 0.000026 -0.867070
---------------------------------------------------------------------------
Successfully symmetrized geometry.
==> Convergence Check <==
Measures of convergence in internal coordinates in au.
Criteria marked as inactive (o), active & met (*), and active & unmet ( ).
---------------------------------------------------------------------------------------------
Step Total Energy Delta E MAX Force RMS Force MAX Disp RMS Disp
---------------------------------------------------------------------------------------------
Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o
---------------------------------------------------------------------------------------------
4 -885.36710858 -9.98e-06 6.35e-04 1.61e-04 o 1.29e-01 6.48e-02 o ~
---------------------------------------------------------------------------------------------
Writing optimization data to binary file.
Structure for next step:
Cartesian Geometry (in Angstrom)
C -1.2814759773 -0.1514832395 0.0000000000
C -0.6437329858 1.1125240719 0.0000000000
C -0.5852559904 -1.3519117825 0.0000000000
H -1.1185722154 -2.2867125278 0.0000000000
C -1.3723841631 2.4296703562 0.0000000000
C 0.7715230720 1.0440969352 0.0000000000
C 1.4846280784 -0.1425169722 0.0000000000
N -2.7795908823 -0.3539507854 0.0000000000
C 0.7902372023 -1.3310572533 0.0000000000
N 1.6456099411 2.2644287499 0.0000000000
H 2.5611133685 -0.1293367518 0.0000000000
N 1.5369828597 -2.6094876814 0.0000000000
O -3.5246495608 0.6087523649 0.0000000000
O -3.1668361316 -1.5090890482 0.0000000000
O 1.1245414969 3.3652848674 0.0000000000
O 2.8500510599 2.0755784918 0.0000000000
O 0.8816850910 -3.6370609778 0.0000000000
O 2.7539304437 -2.5418974926 0.0000000000
H -2.4390309548 2.2941876653 0.0000000000
H -1.0757312188 3.0163010582 0.8670699665
H -1.0757312188 3.0163010582 -0.8670699665
--------------------------
OPTKING Finished Execution
--------------------------
Structure for next step:
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
C -1.312874563014 -0.104235833862 0.000000000000
C -0.675131569019 1.159771482553 0.000000000000
C -0.616654573424 -1.304664381516 0.000000000000
H -1.149970800551 -2.239465130557 0.000000000000
C -1.403782749189 2.476917771996 0.000000000000
C 0.740124494346 1.091344345548 0.000000000000
C 1.453229503480 -0.095269566535 0.000000000000
N -2.810989473963 -0.306703380563 0.000000000000
C 0.758838624656 -1.283809852272 0.000000000000
N 1.614211366832 2.311676165067 0.000000000000
H 2.529714797801 -0.082089346084 0.000000000000
N 1.505584285002 -2.562240285374 0.000000000000
O -3.556048155391 0.655999773568 0.000000000000
O -3.198234724781 -1.461841647847 0.000000000000
O 1.093142920572 3.412532286888 0.000000000000
O 2.818652490377 2.122825906243 0.000000000000
O 0.850286513747 -3.589813585870 0.000000000000
O 2.722531873755 -2.494650096294 0.000000000000
H -2.470429545101 2.341435080611 0.000000000000
H -1.107129803749 3.063548476366 0.867069969951
H -1.107129803749 3.063548476366 -0.867069969951
gradient() will perform analytic gradient computation.
*** tstart() called on ac0007
*** at Fri May 13 16:06:33 2022
=> Loading Basis Set <=
Name: CC-PVTZ
Role: ORBITAL
Keyword: BASIS
atoms 1-3, 5-7, 9 entry C line 186 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz.gbs
atoms 4, 11, 19-21 entry H line 23 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz.gbs
atoms 8, 10, 12 entry N line 224 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz.gbs
atoms 13-18 entry O line 262 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz.gbs
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RKS Reference
38 Threads, 133514 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
C -1.312874563014 -0.104235833862 0.000000000000 12.000000000000
C -0.675131569019 1.159771482553 0.000000000000 12.000000000000
C -0.616654573424 -1.304664381516 0.000000000000 12.000000000000
H -1.149970800551 -2.239465130557 0.000000000000 1.007825032230
C -1.403782749189 2.476917771996 0.000000000000 12.000000000000
C 0.740124494346 1.091344345548 0.000000000000 12.000000000000
C 1.453229503480 -0.095269566535 0.000000000000 12.000000000000
N -2.810989473963 -0.306703380563 0.000000000000 14.003074004430
C 0.758838624656 -1.283809852272 0.000000000000 12.000000000000
N 1.614211366832 2.311676165067 0.000000000000 14.003074004430
H 2.529714797801 -0.082089346084 0.000000000000 1.007825032230
N 1.505584285002 -2.562240285374 0.000000000000 14.003074004430
O -3.556048155391 0.655999773568 0.000000000000 15.994914619570
O -3.198234724781 -1.461841647847 0.000000000000 15.994914619570
O 1.093142920572 3.412532286888 0.000000000000 15.994914619570
O 2.818652490377 2.122825906243 0.000000000000 15.994914619570
O 0.850286513747 -3.589813585870 0.000000000000 15.994914619570
O 2.722531873755 -2.494650096294 0.000000000000 15.994914619570
H -2.470429545101 2.341435080611 0.000000000000 1.007825032230
H -1.107129803749 3.063548476366 0.867069969951 1.007825032230
H -1.107129803749 3.063548476366 -0.867069969951 1.007825032230
Running in cs symmetry.
Rotational constants: A = 0.01815 B = 0.01771 C = 0.00898 [cm^-1]
Rotational constants: A = 544.07572 B = 530.88218 C = 269.13267 [MHz]
Nuclear repulsion = 1098.279733908594380
Charge = 0
Multiplicity = 1
Electrons = 116
Nalpha = 58
Nbeta = 58
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is READ.
Energy threshold = 1.00e-06
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: CC-PVTZ
Blend: CC-PVTZ
Number of shells: 190
Number of basis function: 550
Number of Cartesian functions: 635
Spherical Harmonics?: true
Max angular momentum: 3
==> DFT Potential <==
=> Composite Functional: B3LYP <=
B3LYP Hyb-GGA Exchange-Correlation Functional
P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994)
Deriv = 1
GGA = TRUE
Meta = FALSE
Exchange Hybrid = TRUE
MP2 Hybrid = FALSE
=> Exchange Functionals <=
0.0800 Slater exchange
0.7200 Becke 88
=> Exact (HF) Exchange <=
0.2000 HF
=> Correlation Functionals <=
0.1900 Vosko, Wilk & Nusair (VWN5_RPA)
0.8100 Lee, Yang & Parr
=> Molecular Quadrature <=
Radial Scheme = TREUTLER
Pruning Scheme = FLAT
Nuclear Scheme = TREUTLER
BS radius alpha = 1
Pruning alpha = 1
Radial Points = 75
Spherical Points = 302
Total Points = 467593
Total Blocks = 3492
Max Points = 256
Max Functions = 415
=> Loading Basis Set <=
Name: (CC-PVTZ AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1-3, 5-7, 9 entry C line 125 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz-jkfit.gbs
atoms 4, 11, 19-21 entry H line 51 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz-jkfit.gbs
atoms 8, 10, 12 entry N line 177 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz-jkfit.gbs
atoms 13-18 entry O line 229 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz-jkfit.gbs
=> Loading Basis Set <=
Name: CC-PVTZ
Role: ORBITAL
Keyword: BASIS
atoms 1-3, 5-7, 9 entry C line 186 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz.gbs
atoms 4, 11, 19-21 entry H line 23 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz.gbs
atoms 8, 10, 12 entry N line 224 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz.gbs
atoms 13-18 entry O line 262 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz.gbs
Reading orbitals from file 180, no projection.
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A' 364 364 0 0 0 0
A" 186 186 0 0 0 0
-------------------------------------------------------
Total 550 550 58 58 58 0
-------------------------------------------------------
==> Integral Setup <==
DFHelper Memory: AOs need 2.597 GiB; user supplied 94.087 GiB. Using in-core AOs.
==> MemDFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 38
Memory [MiB]: 96344
Algorithm: Disk
Schwarz Cutoff: 1E-12
Mask sparsity (%): 23.5630
Fitting Condition: 1E-10
=> Auxiliary Basis Set <=
Basis Set: (CC-PVTZ AUX)
Blend: CC-PVTZ-JKFIT
Number of shells: 450
Number of basis function: 1414
Number of Cartesian functions: 1711
Spherical Harmonics?: true
Max angular momentum: 4
Cached 100.0% of DFT collocation blocks in 3.702 [GiB].
Minimum eigenvalue in the overlap matrix is 3.0264347789E-05.
Using Symmetric Orthogonalization.
SCF Guess: Orbitals guess was supplied from a previous computation.
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RKS iter 0: -885.36638159249992 -8.85366e+02 1.05917e-04
@DF-RKS iter 1: -885.36711202705510 -7.30435e-04 7.44738e-06 DIIS
@DF-RKS iter 2: -885.36709892536942 1.31017e-05 1.61718e-05 DIIS
@DF-RKS iter 3: -885.36711577070753 -1.68453e-05 3.26862e-06 DIIS
@DF-RKS iter 4: -885.36711604478216 -2.74075e-07 2.30556e-06 DIIS
@DF-RKS iter 5: -885.36711640352337 -3.58741e-07 4.99963e-07 DIIS
@DF-RKS iter 6: -885.36711641347938 -9.95601e-09 3.11232e-07 DIIS
@DF-RKS iter 7: -885.36711641917736 -5.69798e-09 1.00338e-07 DIIS
@DF-RKS iter 8: -885.36711641984584 -6.68479e-10 1.50751e-08 DIIS
@DF-RKS iter 9: -885.36711641985539 -9.54969e-12 6.92096e-09 DIIS
Energy and wave function converged.
==> Post-Iterations <==
Orbital Energies [Eh]
---------------------
Doubly Occupied:
1Ap -19.197391 2Ap -19.196351 3Ap -19.195200
4Ap -19.194144 5Ap -19.194135 6Ap -19.193603
7Ap -14.596116 8Ap -14.593356 9Ap -14.590895
10Ap -10.297384 11Ap -10.294955 12Ap -10.288518
13Ap -10.287352 14Ap -10.258493 15Ap -10.258402
16Ap -10.202214 17Ap -1.273294 18Ap -1.270639
19Ap -1.268419 20Ap -1.098053 21Ap -1.096045
22Ap -1.095671 23Ap -0.960338 24Ap -0.877907
25Ap -0.871710 26Ap -0.794140 27Ap -0.760451
28Ap -0.748839 29Ap -0.707668 30Ap -0.634360
31Ap -0.630633 32Ap -0.603003 1App -0.580145
33Ap -0.576992 2App -0.575389 3App -0.573623
34Ap -0.572594 35Ap -0.565064 36Ap -0.550335
37Ap -0.546614 38Ap -0.528796 39Ap -0.526179
4App -0.469076 40Ap -0.456598 41Ap -0.441713
42Ap -0.430917 5App -0.429511 43Ap -0.360110
6App -0.355624 7App -0.351526 8App -0.350207
44Ap -0.346491 45Ap -0.342875 9App -0.337535
46Ap -0.333893 47Ap -0.331520 10App -0.329162
48Ap -0.321325
Virtual:
11App -0.136746 12App -0.133629 13App -0.114108
14App -0.041766 15App -0.037681 49Ap 0.025563
50Ap 0.038217 51Ap 0.071137 52Ap 0.075379
16App 0.078162 53Ap 0.099715 54Ap 0.114793
17App 0.120496 55Ap 0.125861 56Ap 0.137276
57Ap 0.164427 58Ap 0.166773 59Ap 0.177473
18App 0.208269 60Ap 0.214651 61Ap 0.231036
19App 0.234213 62Ap 0.244770 63Ap 0.248485
64Ap 0.260736 65Ap 0.270576 20App 0.275913
66Ap 0.287758 67Ap 0.299033 21App 0.300598
68Ap 0.305622 69Ap 0.311968 70Ap 0.313907
71Ap 0.336194 72Ap 0.342655 22App 0.346349
73Ap 0.349565 23App 0.366951 74Ap 0.370077
75Ap 0.381936 24App 0.402071 76Ap 0.412797
77Ap 0.423112 25App 0.432459 78Ap 0.432811
79Ap 0.441016 80Ap 0.448061 26App 0.453549
81Ap 0.457220 82Ap 0.463004 83Ap 0.474855
84Ap 0.489489 27App 0.506412 85Ap 0.509386
86Ap 0.521764 28App 0.522178 87Ap 0.535345
29App 0.535385 88Ap 0.548282 30App 0.568558
89Ap 0.575097 90Ap 0.599154 91Ap 0.606450
31App 0.613154 32App 0.617223 92Ap 0.628488
93Ap 0.637280 33App 0.638770 34App 0.643969
94Ap 0.645987 95Ap 0.648118 35App 0.665556
96Ap 0.667926 97Ap 0.679629 36App 0.690781
98Ap 0.699557 99Ap 0.715453 37App 0.716818
38App 0.728343 100Ap 0.729449 101Ap 0.741656
102Ap 0.756337 39App 0.759425 40App 0.771336
103Ap 0.793123 104Ap 0.801521 105Ap 0.814294
106Ap 0.822697 41App 0.845081 107Ap 0.859786
108Ap 0.863506 109Ap 0.879063 110Ap 0.896154
42App 0.900847 111Ap 0.918902 112Ap 0.927146
43App 0.927296 44App 0.931422 113Ap 0.939239
114Ap 0.950774 45App 0.969178 115Ap 0.974487
116Ap 0.997480 46App 1.001756 117Ap 1.005791
118Ap 1.018302 47App 1.031355 119Ap 1.034415
48App 1.053484 49App 1.054510 50App 1.074204
120Ap 1.081919 121Ap 1.104362 122Ap 1.112030
51App 1.148494 123Ap 1.159360 52App 1.163151
124Ap 1.176015 125Ap 1.210650 126Ap 1.234514
53App 1.235190 127Ap 1.242674 128Ap 1.268880
54App 1.282178 129Ap 1.289704 55App 1.294009
56App 1.310917 130Ap 1.323638 131Ap 1.344429
132Ap 1.375672 57App 1.391221 133Ap 1.397106
58App 1.406952 134Ap 1.412474 135Ap 1.416140
136Ap 1.454105 137Ap 1.468085 138Ap 1.475583
59App 1.479929 139Ap 1.484764 60App 1.485389
140Ap 1.493036 61App 1.504367 141Ap 1.515911
142Ap 1.518348 62App 1.529390 143Ap 1.538205
144Ap 1.553605 145Ap 1.571995 146Ap 1.589287
147Ap 1.597221 63App 1.613145 64App 1.633885
65App 1.642677 148Ap 1.647382 149Ap 1.660261
150Ap 1.691713 66App 1.698107 151Ap 1.701184
152Ap 1.701948 153Ap 1.745734 154Ap 1.768566
155Ap 1.789654 156Ap 1.790955 157Ap 1.824976
158Ap 1.838359 159Ap 1.880657 67App 1.904934
160Ap 1.914258 68App 1.953909 161Ap 1.968483
69App 1.982422 162Ap 1.991705 70App 1.998195
163Ap 2.042656 71App 2.066796 164Ap 2.078607
72App 2.078686 73App 2.117246 165Ap 2.126331
74App 2.140389 75App 2.155629 166Ap 2.171809
167Ap 2.185019 168Ap 2.196101 169Ap 2.207432
76App 2.207838 170Ap 2.228988 77App 2.235017
171Ap 2.241585 172Ap 2.247606 173Ap 2.264665
174Ap 2.288209 175Ap 2.301899 78App 2.310065
176Ap 2.313772 177Ap 2.333063 178Ap 2.347074
179Ap 2.387488 180Ap 2.409524 79App 2.413088
80App 2.414013 81App 2.458072 181Ap 2.458425
182Ap 2.469977 183Ap 2.477552 184Ap 2.506041
82App 2.544573 185Ap 2.557113 83App 2.618070
186Ap 2.629845 187Ap 2.638805 84App 2.643840
85App 2.663299 188Ap 2.665358 189Ap 2.686430
86App 2.686476 87App 2.726791 190Ap 2.727575
88App 2.736948 191Ap 2.758921 192Ap 2.776140
89App 2.780037 90App 2.804895 193Ap 2.827308
91App 2.839583 194Ap 2.850412 195Ap 2.864052
92App 2.865989 196Ap 2.866440 93App 2.878923
94App 2.887325 197Ap 2.891689 95App 2.910549
198Ap 2.922724 96App 2.925853 199Ap 2.936026
200Ap 2.948776 201Ap 2.981491 97App 2.981672
202Ap 2.991593 203Ap 3.006239 204Ap 3.006800
98App 3.015399 205Ap 3.036013 99App 3.047254
206Ap 3.053126 100App 3.085751 207Ap 3.093633
208Ap 3.102334 101App 3.121650 209Ap 3.135869
210Ap 3.154535 102App 3.161095 103App 3.165720
211Ap 3.175389 212Ap 3.242456 104App 3.248809
213Ap 3.263478 105App 3.291368 214Ap 3.297047
106App 3.315805 215Ap 3.319402 216Ap 3.324560
107App 3.342799 217Ap 3.364380 218Ap 3.369802
108App 3.371258 219Ap 3.391250 220Ap 3.414115
221Ap 3.417176 109App 3.431741 222Ap 3.450231
110App 3.450609 111App 3.469194 112App 3.479851
223Ap 3.503997 224Ap 3.521110 113App 3.565160
225Ap 3.582700 226Ap 3.599382 114App 3.601624
227Ap 3.604823 115App 3.611059 116App 3.623617
117App 3.639953 228Ap 3.665528 118App 3.668644
119App 3.684514 229Ap 3.706824 230Ap 3.730392
120App 3.743653 121App 3.747134 231Ap 3.765703
232Ap 3.786709 233Ap 3.800541 234Ap 3.817811
122App 3.819473 235Ap 3.836681 236Ap 3.849028
237Ap 3.869301 238Ap 3.876220 239Ap 3.886234
123App 3.898471 240Ap 3.900307 124App 3.935033
241Ap 3.936689 125App 3.949757 242Ap 3.969580
126App 3.978323 243Ap 3.981238 127App 3.999486
128App 4.006663 244Ap 4.007235 245Ap 4.015081
129App 4.026457 246Ap 4.029249 247Ap 4.037661
248Ap 4.067205 249Ap 4.084391 130App 4.086940
131App 4.111041 250Ap 4.117520 132App 4.125096
251Ap 4.128704 133App 4.140696 252Ap 4.158230
253Ap 4.172180 254Ap 4.200907 134App 4.205463
255Ap 4.219764 256Ap 4.223987 135App 4.232656
257Ap 4.232961 136App 4.257715 258Ap 4.259564
259Ap 4.284901 137App 4.285421 260Ap 4.315349
138App 4.358877 261Ap 4.376453 262Ap 4.391398
139App 4.405534 263Ap 4.443518 140App 4.458150
264Ap 4.469225 265Ap 4.480909 266Ap 4.504268
141App 4.533257 267Ap 4.564546 268Ap 4.573529
269Ap 4.581977 270Ap 4.588602 142App 4.596619
271Ap 4.606171 272Ap 4.607170 143App 4.627405
144App 4.661169 145App 4.663002 273Ap 4.664757
146App 4.700251 274Ap 4.701111 275Ap 4.719779
147App 4.736770 148App 4.738359 276Ap 4.748529
149App 4.781544 277Ap 4.794941 150App 4.809040
278Ap 4.810806 279Ap 4.834765 280Ap 4.874893
151App 4.877002 281Ap 4.898091 282Ap 4.944879
283Ap 4.949096 284Ap 5.006724 285Ap 5.020828
286Ap 5.040338 152App 5.062483 287Ap 5.066727
153App 5.078016 288Ap 5.085935 154App 5.092475
155App 5.094096 289Ap 5.100689 156App 5.107868
157App 5.111228 158App 5.126861 290Ap 5.127362
291Ap 5.142385 292Ap 5.156705 159App 5.171103
293Ap 5.176243 294Ap 5.216213 295Ap 5.224528
160App 5.230025 296Ap 5.242560 297Ap 5.259805
161App 5.272422 298Ap 5.275242 162App 5.275696
299Ap 5.282406 300Ap 5.289724 163App 5.294378
164App 5.300995 301Ap 5.339906 302Ap 5.356107
303Ap 5.405904 304Ap 5.442145 305Ap 5.476366
306Ap 5.481817 307Ap 5.546841 165App 5.578358
166App 5.589014 167App 5.604622 308Ap 5.609980
309Ap 5.615488 310Ap 5.632443 311Ap 5.655726
312Ap 5.718435 313Ap 5.807636 314Ap 5.827528
168App 5.835055 315Ap 5.897780 316Ap 5.927114
317Ap 5.967960 318Ap 6.003011 319Ap 6.056796
320Ap 6.160456 169App 6.195860 170App 6.212502
171App 6.221333 172App 6.248822 173App 6.257987
174App 6.284603 175App 6.311116 176App 6.313259
321Ap 6.319586 177App 6.322233 322Ap 6.378176
323Ap 6.380787 324Ap 6.398655 178App 6.418036
179App 6.435032 325Ap 6.439245 180App 6.440834
326Ap 6.449736 327Ap 6.459808 328Ap 6.496574
329Ap 6.515554 330Ap 6.539915 331Ap 6.626329
332Ap 6.651332 333Ap 6.691116 181App 6.816798
182App 6.819754 183App 6.823764 184App 6.839086
185App 6.842554 186App 6.848428 334Ap 6.854129
335Ap 6.868082 336Ap 6.912593 337Ap 7.049828
338Ap 7.059395 339Ap 7.066220 340Ap 7.162034
341Ap 7.164670 342Ap 7.178741 343Ap 7.190674
344Ap 7.201997 345Ap 7.217494 346Ap 7.496522
347Ap 7.523211 348Ap 7.573384 349Ap 8.130311
350Ap 9.229235 351Ap 9.374546 352Ap 9.429041
353Ap 11.765307 354Ap 11.953174 355Ap 12.402277
356Ap 12.665554 357Ap 12.897664 358Ap 13.378054
359Ap 13.501784 360Ap 13.587236 361Ap 13.666891
362Ap 14.041371 363Ap 14.214496 364Ap 15.149478
Final Occupation by Irrep:
Ap App
DOCC [ 48, 10 ]
@DF-RKS Final Energy: -885.36711641985539
=> Energetics <=
Nuclear Repulsion Energy = 1098.2797339085943804
One-Electron Energy = -3387.9907452515708428
Two-Electron Energy = 1494.9346040558070854
DFT Exchange-Correlation Energy = -90.5907091326862997
Empirical Dispersion Energy = 0.0000000000000000
VV10 Nonlocal Energy = 0.0000000000000000
Total Energy = -885.3671164198553925
Computation Completed
Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0]
Properties computed using the SCF density matrix
Nuclear Dipole Moment: [e a0]
X: -3.0957 Y: 5.7577 Z: 0.0000
Electronic Dipole Moment: [e a0]
X: 2.7599 Y: -5.1861 Z: 0.0000
Dipole Moment: [e a0]
X: -0.3358 Y: 0.5716 Z: 0.0000 Total: 0.6630
Dipole Moment: [D]
X: -0.8535 Y: 1.4530 Z: 0.0000 Total: 1.6851
*** tstop() called on ac0007 at Fri May 13 16:07:01 2022
Module time:
user time = 276.52 seconds = 4.61 minutes
system time = 15.57 seconds = 0.26 minutes
total time = 28 seconds = 0.47 minutes
Total time:
user time = 2552.32 seconds = 42.54 minutes
system time = 120.08 seconds = 2.00 minutes
total time = 222 seconds = 3.70 minutes
*** tstart() called on ac0007
*** at Fri May 13 16:07:01 2022
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
C -1.312874563014 -0.104235833862 0.000000000000 12.000000000000
C -0.675131569019 1.159771482553 0.000000000000 12.000000000000
C -0.616654573424 -1.304664381516 0.000000000000 12.000000000000
H -1.149970800551 -2.239465130557 0.000000000000 1.007825032230
C -1.403782749189 2.476917771996 0.000000000000 12.000000000000
C 0.740124494346 1.091344345548 0.000000000000 12.000000000000
C 1.453229503480 -0.095269566535 0.000000000000 12.000000000000
N -2.810989473963 -0.306703380563 0.000000000000 14.003074004430
C 0.758838624656 -1.283809852272 0.000000000000 12.000000000000
N 1.614211366832 2.311676165067 0.000000000000 14.003074004430
H 2.529714797801 -0.082089346084 0.000000000000 1.007825032230
N 1.505584285002 -2.562240285374 0.000000000000 14.003074004430
O -3.556048155391 0.655999773568 0.000000000000 15.994914619570
O -3.198234724781 -1.461841647847 0.000000000000 15.994914619570
O 1.093142920572 3.412532286888 0.000000000000 15.994914619570
O 2.818652490377 2.122825906243 0.000000000000 15.994914619570
O 0.850286513747 -3.589813585870 0.000000000000 15.994914619570
O 2.722531873755 -2.494650096294 0.000000000000 15.994914619570
H -2.470429545101 2.341435080611 0.000000000000 1.007825032230
H -1.107129803749 3.063548476366 0.867069969951 1.007825032230
H -1.107129803749 3.063548476366 -0.867069969951 1.007825032230
Nuclear repulsion = 1098.279733908594380
==> Basis Set <==
Basis Set: CC-PVTZ
Blend: CC-PVTZ
Number of shells: 190
Number of basis function: 550
Number of Cartesian functions: 635
Spherical Harmonics?: true
Max angular momentum: 3
==> DFJKGrad: Density-Fitted SCF Gradients <==
Gradient: 1
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 38
Integrals threads: 38
Memory [MiB]: 100135
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-10
=> Auxiliary Basis Set <=
Basis Set: (CC-PVTZ AUX)
Blend: CC-PVTZ-JKFIT
Number of shells: 450
Number of basis function: 1414
Number of Cartesian functions: 1711
Spherical Harmonics?: true
Max angular momentum: 4
==> DFT Potential <==
=> Composite Functional: B3LYP <=
B3LYP Hyb-GGA Exchange-Correlation Functional
P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994)
Deriv = 1
GGA = TRUE
Meta = FALSE
Exchange Hybrid = TRUE
MP2 Hybrid = FALSE
=> Exchange Functionals <=
0.0800 Slater exchange
0.7200 Becke 88
=> Exact (HF) Exchange <=
0.2000 HF
=> Correlation Functionals <=
0.1900 Vosko, Wilk & Nusair (VWN5_RPA)
0.8100 Lee, Yang & Parr
=> Molecular Quadrature <=
Radial Scheme = TREUTLER
Pruning Scheme = FLAT
Nuclear Scheme = TREUTLER
BS radius alpha = 1
Pruning alpha = 1
Radial Points = 75
Spherical Points = 302
Total Points = 467593
Total Blocks = 3492
Max Points = 256
Max Functions = 415
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.000025909616 -0.000015591638 0.000000000000
2 0.000008505608 -0.000035720755 0.000000000000
3 -0.000057498120 0.000008625005 0.000000000000
4 0.000033607276 0.000112581630 0.000000000000
5 -0.000112836868 0.000160711006 0.000000000000
6 0.000077160204 0.000074551927 0.000000000000
7 0.000037343857 0.000023450926 0.000000000000
8 0.000216186077 -0.000023522214 0.000000000000
9 -0.000062845607 0.000072414658 0.000000000000
10 -0.000114937275 -0.000143780097 0.000000000000
11 -0.000129602284 -0.000004139423 0.000000000000
12 0.000019078424 0.000085863583 0.000000000000
13 -0.000119399249 0.000107757180 0.000000000000
14 -0.000095089645 -0.000109307576 0.000000000000
15 0.000186820183 0.000106584680 0.000000000000
16 0.000061286893 -0.000016429826 0.000000000000
17 -0.000051582329 -0.000103353275 0.000000000000
18 0.000071130496 -0.000088731587 0.000000000000
19 0.000218410252 0.000064606888 0.000000000000
20 -0.000100397010 -0.000107441368 -0.000181643253
21 -0.000100397010 -0.000107441368 0.000181643253
*** tstop() called on ac0007 at Fri May 13 16:07:14 2022
Module time:
user time = 198.35 seconds = 3.31 minutes
system time = 2.75 seconds = 0.05 minutes
total time = 13 seconds = 0.22 minutes
Total time:
user time = 2750.68 seconds = 45.84 minutes
system time = 122.83 seconds = 2.05 minutes
total time = 235 seconds = 3.92 minutes
-----------------------------------------
OPTKING 2.0: for geometry optimizations
- R.A. King, Bethel University
-----------------------------------------
dynamic level = 0
conv_max_force = 3.00e-04
conv_rms_force = 0.00e+00
conv_max_DE = 1.00e-06
conv_max_disp = 1.20e-03
conv_rms_disp = 0.00e+00
SD Hessian = 1.00e+00
scale_connectivity = 1.30e+00
interfragment_scale_connectivity = 1.80e+00
fragment_mode = single
interfragment_mode = fixed
intcos_generate_exit = false
print_params = true
print_lvl = 1
ensure_bt_convergence = false
rfo_follow_root = false
rfo_root = 0
rfo_normalization_max = 1.00e+02
rsrfo_alpha_max = 1.000e+08
step_type = RFO
opt. coordinates = Cartesian
linesearch_static_N = 8
linesearch_static_min = 1.000e-03
linesearch_static_max = 1.000e-01
consecutive_backsteps = 0
intrafragment_H = Lindh
interfragment_H = Default
H_update = BFGS
H_update_use_last = 2
freeze_intrafragment = false
intrafragment_step_limit= 1.00e+00
interfragment_step_limit= 5.00e-01
add_auxiliary_bonds = true
H_guess_every = false
auxiliary_bond_factor = 2.50e+00
H_update_limit = true
H_update_limit_scale = 5.00e-01
H_update_limit_max = 1.00e+00
H_update_den_tol = 1.00e-07
interfragment_distance_inverse= false
write_final_step_geometry= false
maximum_H_bond_distance= 4.30e+00
read_cartesian_H = false
fb_fragments = false
fb_fragments_only = false
frozen_distance:
frozen_bend:
frozen_dihedral:
frozen_cartesian:
fixed_distance:
fixed_bend:
fixed_dihedral:
print_trajectory_xyz_file = false
Previous internal coordinate definitions found.
---Fragment 1 Geometry and Gradient---
C -2.4809733612 -0.1969771785 0.0000000000
C -1.2758137641 2.1916504701 0.0000000000
C -1.1653082578 -2.4654583667 0.0000000000
H -2.1731298653 -4.2319757643 0.0000000000
C -2.6527649356 4.6806962244 0.0000000000
C 1.3986325931 2.0623419217 0.0000000000
C 2.7462057590 -0.1800333888 0.0000000000
N -5.3120002473 -0.5795853910 0.0000000000
C 1.4339971740 -2.4260490180 0.0000000000
N 3.0504173919 4.3684348427 0.0000000000
H 4.7804681434 -0.1551263819 0.0000000000
N 2.8451419574 -4.8419324070 0.0000000000
O -6.7199571026 1.2396599104 0.0000000000
O -6.0437877148 -2.7624803532 0.0000000000
O 2.0657407359 6.4487514165 0.0000000000
O 5.3264812497 4.0115595748 0.0000000000
O 1.6068086392 -6.7837645187 0.0000000000
O 5.1448396092 -4.7142054608 0.0000000000
H -4.6684352525 4.4246710429 0.0000000000
H -2.0921721144 5.7892675924 1.6385247748
H -2.0921721144 5.7892675924 -1.6385247748
-0.0000259096 -0.0000155916 0.0000000000
0.0000085056 -0.0000357208 0.0000000000
-0.0000574981 0.0000086250 0.0000000000
0.0000336073 0.0001125816 0.0000000000
-0.0001128369 0.0001607110 0.0000000000
0.0000771602 0.0000745519 0.0000000000
0.0000373439 0.0000234509 0.0000000000
0.0002161861 -0.0000235222 0.0000000000
-0.0000628456 0.0000724147 0.0000000000
-0.0001149373 -0.0001437801 0.0000000000
-0.0001296023 -0.0000041394 0.0000000000
0.0000190784 0.0000858636 0.0000000000
-0.0001193992 0.0001077572 0.0000000000
-0.0000950896 -0.0001093076 0.0000000000
0.0001868202 0.0001065847 0.0000000000
0.0000612869 -0.0000164298 0.0000000000
-0.0000515823 -0.0001033533 0.0000000000
0.0000711305 -0.0000887316 0.0000000000
0.0002184103 0.0000646069 0.0000000000
-0.0001003970 -0.0001074414 -0.0001816433
-0.0001003970 -0.0001074414 0.0001816433
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,X) = -2.480973 -1.312875
R(1,Y) = -0.196977 -0.104236
R(1,Z) = 0.000000 0.000000
R(2,X) = -1.275814 -0.675132
R(2,Y) = 2.191650 1.159771
R(2,Z) = 0.000000 0.000000
R(3,X) = -1.165308 -0.616655
R(3,Y) = -2.465458 -1.304664
R(3,Z) = 0.000000 0.000000
R(4,X) = -2.173130 -1.149971
R(4,Y) = -4.231976 -2.239465
R(4,Z) = 0.000000 0.000000
R(5,X) = -2.652765 -1.403783
R(5,Y) = 4.680696 2.476918
R(5,Z) = 0.000000 0.000000
R(6,X) = 1.398633 0.740124
R(6,Y) = 2.062342 1.091344
R(6,Z) = 0.000000 0.000000
R(7,X) = 2.746206 1.453229
R(7,Y) = -0.180033 -0.095270
R(7,Z) = 0.000000 0.000000
R(8,X) = -5.312000 -2.810989
R(8,Y) = -0.579585 -0.306703
R(8,Z) = 0.000000 0.000000
R(9,X) = 1.433997 0.758839
R(9,Y) = -2.426049 -1.283810
R(9,Z) = 0.000000 0.000000
R(10,X) = 3.050417 1.614211
R(10,Y) = 4.368435 2.311676
R(10,Z) = 0.000000 0.000000
R(11,X) = 4.780468 2.529715
R(11,Y) = -0.155126 -0.082089
R(11,Z) = 0.000000 0.000000
R(12,X) = 2.845142 1.505584
R(12,Y) = -4.841932 -2.562240
R(12,Z) = 0.000000 0.000000
R(13,X) = -6.719957 -3.556048
R(13,Y) = 1.239660 0.656000
R(13,Z) = 0.000000 0.000000
R(14,X) = -6.043788 -3.198235
R(14,Y) = -2.762480 -1.461842
R(14,Z) = 0.000000 0.000000
R(15,X) = 2.065741 1.093143
R(15,Y) = 6.448751 3.412532
R(15,Z) = 0.000000 0.000000
R(16,X) = 5.326481 2.818652
R(16,Y) = 4.011560 2.122826
R(16,Z) = 0.000000 0.000000
R(17,X) = 1.606809 0.850287
R(17,Y) = -6.783765 -3.589814
R(17,Z) = 0.000000 0.000000
R(18,X) = 5.144840 2.722532
R(18,Y) = -4.714205 -2.494650
R(18,Z) = 0.000000 0.000000
R(19,X) = -4.668435 -2.470430
R(19,Y) = 4.424671 2.341435
R(19,Z) = 0.000000 0.000000
R(20,X) = -2.092172 -1.107130
R(20,Y) = 5.789268 3.063548
R(20,Z) = 1.638525 0.867070
R(21,X) = -2.092172 -1.107130
R(21,Y) = 5.789268 3.063548
R(21,Z) = -1.638525 -0.867070
Current energy : -885.3671164199
Energy change for the previous step:
Projected : 0.0092215116
Actual : -0.0000078420
Performing BFGS update.
Previous computed or guess Hessian on step 1.
Steps to be used in Hessian update: 4 3
Taking RFO optimization step.
Going to follow RFO solution 1.
Using RFO vector 1.
Norm of target step-size 0.72318
Projected energy change by RFO approximation: -0.0142118569
Back-transformation to cartesian coordinates...
Successfully converged to displaced geometry.
--- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG ---
---------------------------------------------------------------------------
Coordinate Previous Force Change New
---------- -------- ------ ------ ------
1 R(1,X) = -1.312875 0.000213 0.041287 -1.271587
2 R(1,Y) = -0.104236 0.000128 -0.070264 -0.174500
3 R(1,Z) = 0.000000 0.000000 -0.000000 -0.000000
4 R(2,X) = -0.675132 -0.000070 0.012838 -0.662294
5 R(2,Y) = 1.159771 0.000294 -0.055888 1.103883
6 R(2,Z) = 0.000000 0.000000 -0.000000 -0.000000
7 R(3,X) = -0.616655 0.000474 0.068084 -0.548570
8 R(3,Y) = -1.304664 -0.000071 -0.054951 -1.359615
9 R(3,Z) = 0.000000 0.000000 -0.000000 -0.000000
10 R(4,X) = -1.149971 -0.000277 0.088984 -1.060987
11 R(4,Y) = -2.239465 -0.000928 -0.067154 -2.306619
12 R(4,Z) = 0.000000 0.000000 -0.000000 -0.000000
13 R(5,X) = -1.403783 0.000930 -0.017019 -1.420802
14 R(5,Y) = 2.476918 -0.001324 -0.071895 2.405023
15 R(5,Z) = 0.000000 0.000000 -0.000000 -0.000000
16 R(6,X) = 0.740124 -0.000636 0.014472 0.754596
17 R(6,Y) = 1.091344 -0.000614 -0.024193 1.067151
18 R(6,Z) = 0.000000 0.000000 -0.000000 -0.000000
19 R(7,X) = 1.453229 -0.000308 0.041534 1.494763
20 R(7,Y) = -0.095270 -0.000193 -0.008096 -0.103365
21 R(7,Z) = 0.000000 0.000000 -0.000000 -0.000000
22 R(8,X) = -2.810989 -0.001781 0.044738 -2.766251
23 R(8,Y) = -0.306703 0.000194 -0.103619 -0.410323
24 R(8,Z) = 0.000000 0.000000 -0.000000 -0.000000
25 R(9,X) = 0.758839 0.000518 0.067931 0.826769
26 R(9,Y) = -1.283810 -0.000597 -0.023866 -1.307676
27 R(9,Z) = 0.000000 0.000000 -0.000000 -0.000000
28 R(10,X) = 1.614211 0.000947 -0.011804 1.602407
29 R(10,Y) = 2.311676 0.001185 -0.003998 2.307678
30 R(10,Z) = 0.000000 0.000000 -0.000000 -0.000000
31 R(11,X) = 2.529715 0.001068 0.041492 2.571207
32 R(11,Y) = -0.082089 0.000034 0.015884 -0.066205
33 R(11,Z) = 0.000000 0.000000 -0.000000 -0.000000
34 R(12,X) = 1.505584 -0.000157 0.096935 1.602519
35 R(12,Y) = -2.562240 -0.000707 -0.007433 -2.569673
36 R(12,Z) = 0.000000 0.000000 -0.000000 -0.000000
37 R(13,X) = -3.556048 0.000984 0.023551 -3.532498
38 R(13,Y) = 0.656000 -0.000888 -0.119890 0.536110
39 R(13,Z) = 0.000000 0.000000 -0.000000 -0.000000
40 R(14,X) = -3.198235 0.000783 0.070716 -3.127518
41 R(14,Y) = -1.461842 0.000901 -0.112502 -1.574344
42 R(14,Z) = 0.000000 0.000000 -0.000000 -0.000000
43 R(15,X) = 1.093143 -0.001539 -0.035672 1.057471
44 R(15,Y) = 3.412532 -0.000878 -0.015260 3.397273
45 R(15,Z) = 0.000000 0.000000 -0.000000 -0.000000
46 R(16,X) = 2.818652 -0.000505 -0.007563 2.811089
47 R(16,Y) = 2.122826 0.000135 0.021611 2.144436
48 R(16,Z) = 0.000000 0.000000 -0.000000 -0.000000
49 R(17,X) = 0.850287 0.000425 0.119961 0.970248
50 R(17,Y) = -3.589814 0.000851 -0.022434 -3.612248
51 R(17,Z) = 0.000000 0.000000 -0.000000 -0.000000
52 R(18,X) = 2.722532 -0.000586 0.095651 2.818183
53 R(18,Y) = -2.494650 0.000731 0.019780 -2.474870
54 R(18,Z) = 0.000000 0.000000 -0.000000 -0.000000
55 R(19,X) = -2.470430 -0.001799 -0.014218 -2.484648
56 R(19,Y) = 2.341435 -0.000532 -0.095998 2.245437
57 R(19,Z) = 0.000000 0.000000 -0.000000 -0.000000
58 R(20,X) = -1.107130 0.000827 -0.030662 -1.137792
59 R(20,Y) = 3.063548 0.000885 -0.065360 2.998189
60 R(20,Z) = 0.867070 0.001497 0.000114 0.867184
61 R(21,X) = -1.107130 0.000827 -0.030662 -1.137792
62 R(21,Y) = 3.063548 0.000885 -0.065360 2.998189
63 R(21,Z) = -0.867070 -0.001497 -0.000114 -0.867184
---------------------------------------------------------------------------
Successfully symmetrized geometry.
==> Convergence Check <==
Measures of convergence in internal coordinates in au.
Criteria marked as inactive (o), active & met (*), and active & unmet ( ).
---------------------------------------------------------------------------------------------
Step Total Energy Delta E MAX Force RMS Force MAX Disp RMS Disp
---------------------------------------------------------------------------------------------
Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o
---------------------------------------------------------------------------------------------
5 -885.36711642 -7.84e-06 2.18e-04 * 8.65e-05 o 2.27e-01 9.11e-02 o ~
---------------------------------------------------------------------------------------------
Writing optimization data to binary file.
Structure for next step:
Cartesian Geometry (in Angstrom)
C -1.2715870763 -0.1745003331 0.0000000000
C -0.6622939629 1.1038831358 0.0000000000
C -0.5485703236 -1.3596153540 0.0000000000
H -1.0609865601 -2.3066192058 0.0000000000
C -1.4208017293 2.4050225329 0.0000000000
C 0.7545963632 1.0671509602 0.0000000000
C 1.4947634529 -0.1033651950 0.0000000000
N -2.7662510785 -0.4103226037 0.0000000000
C 0.8267691486 -1.3076763107 0.0000000000
N 1.6024071121 2.3076780546 0.0000000000
H 2.5712066440 -0.0662049843 0.0000000000
N 1.6025189525 -2.5696732443 0.0000000000
O -3.5324975057 0.5361102488 0.0000000000
O -3.1275182375 -1.5743438345 0.0000000000
O 1.0574705693 3.3972726193 0.0000000000
O 2.8110894068 2.1444364901 0.0000000000
O 0.9702476857 -3.6122475214 0.0000000000
O 2.8181827942 -2.4748701319 0.0000000000
H -2.4846478202 2.2454374471 0.0000000000
H -1.1377918540 2.9981886044 0.8671836449
H -1.1377918540 2.9981886044 -0.8671836449
--------------------------
OPTKING Finished Execution
--------------------------
Structure for next step:
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
C -1.310739914088 -0.133714869669 0.000000000000
C -0.701446798202 1.144668604296 0.000000000000
C -0.587723158492 -1.318829895192 0.000000000000
H -1.100139397009 -2.265833750764 0.000000000000
C -1.459954567657 2.445808006489 0.000000000000
C 0.715443533401 1.107936428505 0.000000000000
C 1.455610626026 -0.062579731281 0.000000000000
N -2.805403922146 -0.369537141128 0.000000000000
C 0.787616319105 -1.266890851746 0.000000000000
N 1.563254285670 2.348463527827 0.000000000000
H 2.532053821315 -0.025419520388 0.000000000000
N 1.563366126060 -2.528887790265 0.000000000000
O -3.571650352344 0.576895715082 0.000000000000
O -3.166671082557 -1.533558376552 0.000000000000
O 1.018317740757 3.438058096805 0.000000000000
O 2.771936585136 2.185221962615 0.000000000000
O 0.931094856730 -3.571462071438 0.000000000000
O 2.779029972486 -2.434084677467 0.000000000000
H -2.523800662713 2.286222920013 0.000000000000
H -1.176944691198 3.038974080293 0.867183648289
H -1.176944691198 3.038974080293 -0.867183648289
gradient() will perform analytic gradient computation.
*** tstart() called on ac0007
*** at Fri May 13 16:07:14 2022
=> Loading Basis Set <=
Name: CC-PVTZ
Role: ORBITAL
Keyword: BASIS
atoms 1-3, 5-7, 9 entry C line 186 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz.gbs
atoms 4, 11, 19-21 entry H line 23 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz.gbs
atoms 8, 10, 12 entry N line 224 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz.gbs
atoms 13-18 entry O line 262 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz.gbs
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RKS Reference
38 Threads, 133514 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
C -1.310739914088 -0.133714869669 0.000000000000 12.000000000000
C -0.701446798202 1.144668604296 0.000000000000 12.000000000000
C -0.587723158492 -1.318829895192 0.000000000000 12.000000000000
H -1.100139397009 -2.265833750764 0.000000000000 1.007825032230
C -1.459954567657 2.445808006489 0.000000000000 12.000000000000
C 0.715443533401 1.107936428505 0.000000000000 12.000000000000
C 1.455610626026 -0.062579731281 0.000000000000 12.000000000000
N -2.805403922146 -0.369537141128 0.000000000000 14.003074004430
C 0.787616319105 -1.266890851746 0.000000000000 12.000000000000
N 1.563254285670 2.348463527827 0.000000000000 14.003074004430
H 2.532053821315 -0.025419520388 0.000000000000 1.007825032230
N 1.563366126060 -2.528887790265 0.000000000000 14.003074004430
O -3.571650352344 0.576895715082 0.000000000000 15.994914619570
O -3.166671082557 -1.533558376552 0.000000000000 15.994914619570
O 1.018317740757 3.438058096805 0.000000000000 15.994914619570
O 2.771936585136 2.185221962615 0.000000000000 15.994914619570
O 0.931094856730 -3.571462071438 0.000000000000 15.994914619570
O 2.779029972486 -2.434084677467 0.000000000000 15.994914619570
H -2.523800662713 2.286222920013 0.000000000000 1.007825032230
H -1.176944691198 3.038974080293 0.867183648289 1.007825032230
H -1.176944691198 3.038974080293 -0.867183648289 1.007825032230
Running in cs symmetry.
Rotational constants: A = 0.01813 B = 0.01769 C = 0.00897 [cm^-1]
Rotational constants: A = 543.46339 B = 530.42471 C = 268.86538 [MHz]
Nuclear repulsion = 1097.746874941595706
Charge = 0
Multiplicity = 1
Electrons = 116
Nalpha = 58
Nbeta = 58
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is READ.
Energy threshold = 1.00e-06
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: CC-PVTZ
Blend: CC-PVTZ
Number of shells: 190
Number of basis function: 550
Number of Cartesian functions: 635
Spherical Harmonics?: true
Max angular momentum: 3
==> DFT Potential <==
=> Composite Functional: B3LYP <=
B3LYP Hyb-GGA Exchange-Correlation Functional
P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994)
Deriv = 1
GGA = TRUE
Meta = FALSE
Exchange Hybrid = TRUE
MP2 Hybrid = FALSE
=> Exchange Functionals <=
0.0800 Slater exchange
0.7200 Becke 88
=> Exact (HF) Exchange <=
0.2000 HF
=> Correlation Functionals <=
0.1900 Vosko, Wilk & Nusair (VWN5_RPA)
0.8100 Lee, Yang & Parr
=> Molecular Quadrature <=
Radial Scheme = TREUTLER
Pruning Scheme = FLAT
Nuclear Scheme = TREUTLER
BS radius alpha = 1
Pruning alpha = 1
Radial Points = 75
Spherical Points = 302
Total Points = 467597
Total Blocks = 3489
Max Points = 256
Max Functions = 415
=> Loading Basis Set <=
Name: (CC-PVTZ AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1-3, 5-7, 9 entry C line 125 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz-jkfit.gbs
atoms 4, 11, 19-21 entry H line 51 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz-jkfit.gbs
atoms 8, 10, 12 entry N line 177 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz-jkfit.gbs
atoms 13-18 entry O line 229 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz-jkfit.gbs
=> Loading Basis Set <=
Name: CC-PVTZ
Role: ORBITAL
Keyword: BASIS
atoms 1-3, 5-7, 9 entry C line 186 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz.gbs
atoms 4, 11, 19-21 entry H line 23 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz.gbs
atoms 8, 10, 12 entry N line 224 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz.gbs
atoms 13-18 entry O line 262 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz.gbs
Reading orbitals from file 180, no projection.
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A' 364 364 0 0 0 0
A" 186 186 0 0 0 0
-------------------------------------------------------
Total 550 550 58 58 58 0
-------------------------------------------------------
==> Integral Setup <==
DFHelper Memory: AOs need 2.596 GiB; user supplied 94.088 GiB. Using in-core AOs.
==> MemDFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 38
Memory [MiB]: 96345
Algorithm: Disk
Schwarz Cutoff: 1E-12
Mask sparsity (%): 23.5947
Fitting Condition: 1E-10
=> Auxiliary Basis Set <=
Basis Set: (CC-PVTZ AUX)
Blend: CC-PVTZ-JKFIT
Number of shells: 450
Number of basis function: 1414
Number of Cartesian functions: 1711
Spherical Harmonics?: true
Max angular momentum: 4
Cached 100.0% of DFT collocation blocks in 3.701 [GiB].
Minimum eigenvalue in the overlap matrix is 3.0365403310E-05.
Using Symmetric Orthogonalization.
SCF Guess: Orbitals guess was supplied from a previous computation.
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RKS iter 0: -885.35867016670090 -8.85359e+02 3.62396e-04
@DF-RKS iter 1: -885.36703652417316 -8.36636e-03 3.04129e-05 DIIS
@DF-RKS iter 2: -885.36680687265721 2.29652e-04 6.74125e-05 DIIS
@DF-RKS iter 3: -885.36709788856592 -2.91016e-04 1.34074e-05 DIIS
@DF-RKS iter 4: -885.36710374607264 -5.85751e-06 8.89842e-06 DIIS
@DF-RKS iter 5: -885.36710859164759 -4.84557e-06 2.07209e-06 DIIS
@DF-RKS iter 6: -885.36710876031009 -1.68662e-07 1.24787e-06 DIIS
@DF-RKS iter 7: -885.36710885107914 -9.07690e-08 3.83541e-07 DIIS
@DF-RKS iter 8: -885.36710885966841 -8.58927e-09 1.11394e-07 DIIS
@DF-RKS iter 9: -885.36710886037508 -7.06677e-10 2.61709e-08 DIIS
@DF-RKS iter 10: -885.36710886040657 -3.14913e-11 1.12669e-08 DIIS
@DF-RKS iter 11: -885.36710886041556 -8.98126e-12 3.70026e-09 DIIS
Energy and wave function converged.
==> Post-Iterations <==
Orbital Energies [Eh]
---------------------
Doubly Occupied:
1Ap -19.197565 2Ap -19.196516 3Ap -19.195385
4Ap -19.194225 5Ap -19.194207 6Ap -19.193715
7Ap -14.596184 8Ap -14.593409 9Ap -14.590908
10Ap -10.297606 11Ap -10.295180 12Ap -10.288698
13Ap -10.287610 14Ap -10.258702 15Ap -10.258650
16Ap -10.202398 17Ap -1.272886 18Ap -1.270236
19Ap -1.267906 20Ap -1.097870 21Ap -1.095822
22Ap -1.095306 23Ap -0.960002 24Ap -0.877594
25Ap -0.871308 26Ap -0.793872 27Ap -0.760112
28Ap -0.748617 29Ap -0.707597 30Ap -0.634390
31Ap -0.630631 32Ap -0.602931 1App -0.579839
33Ap -0.576850 2App -0.575111 3App -0.573297
34Ap -0.572426 35Ap -0.564908 36Ap -0.550304
37Ap -0.546556 38Ap -0.528719 39Ap -0.526146
4App -0.468981 40Ap -0.456558 41Ap -0.441669
42Ap -0.430886 5App -0.429425 43Ap -0.360081
6App -0.355625 7App -0.351527 8App -0.350171
44Ap -0.346465 45Ap -0.342833 9App -0.337471
46Ap -0.333966 47Ap -0.331499 10App -0.329125
48Ap -0.321457
Virtual:
11App -0.136799 12App -0.133736 13App -0.114253
14App -0.042041 15App -0.037952 49Ap 0.024998
50Ap 0.038162 51Ap 0.070875 52Ap 0.075081
16App 0.077967 53Ap 0.099416 54Ap 0.114606
17App 0.120272 55Ap 0.125314 56Ap 0.137189
57Ap 0.164214 58Ap 0.166513 59Ap 0.177189
18App 0.208323 60Ap 0.214373 61Ap 0.230641
19App 0.234265 62Ap 0.244475 63Ap 0.248239
64Ap 0.260409 65Ap 0.270189 20App 0.275930
66Ap 0.287285 67Ap 0.298566 21App 0.300630
68Ap 0.305338 69Ap 0.311546 70Ap 0.313632
71Ap 0.335808 72Ap 0.342386 22App 0.346307
73Ap 0.349235 23App 0.366894 74Ap 0.369814
75Ap 0.381623 24App 0.402068 76Ap 0.412589
77Ap 0.422866 25App 0.432467 78Ap 0.432623
79Ap 0.440940 80Ap 0.447880 26App 0.453506
81Ap 0.457057 82Ap 0.462834 83Ap 0.474683
84Ap 0.489264 27App 0.506351 85Ap 0.509175
86Ap 0.521598 28App 0.522137 87Ap 0.535162
29App 0.535333 88Ap 0.548086 30App 0.568416
89Ap 0.574711 90Ap 0.598872 91Ap 0.606239
31App 0.613073 32App 0.617072 92Ap 0.628186
93Ap 0.636964 33App 0.638564 34App 0.643878
94Ap 0.645684 95Ap 0.647807 35App 0.665371
96Ap 0.667340 97Ap 0.679269 36App 0.690685
98Ap 0.699307 99Ap 0.715290 37App 0.716569
38App 0.728265 100Ap 0.729155 101Ap 0.741372
102Ap 0.756118 39App 0.759319 40App 0.771189
103Ap 0.792966 104Ap 0.801237 105Ap 0.814254
106Ap 0.822593 41App 0.844920 107Ap 0.859827
108Ap 0.863474 109Ap 0.879055 110Ap 0.896197
42App 0.900639 111Ap 0.918820 43App 0.927138
112Ap 0.927194 44App 0.931234 113Ap 0.939109
114Ap 0.950959 45App 0.968811 115Ap 0.974429
116Ap 0.997305 46App 1.001461 117Ap 1.005880
118Ap 1.018340 47App 1.031080 119Ap 1.034377
48App 1.053115 49App 1.054214 50App 1.073858
120Ap 1.081728 121Ap 1.104237 122Ap 1.111995
51App 1.148057 123Ap 1.159266 52App 1.162760
124Ap 1.175685 125Ap 1.210115 126Ap 1.233790
53App 1.234607 127Ap 1.242068 128Ap 1.268441
54App 1.281743 129Ap 1.289075 55App 1.293802
56App 1.310438 130Ap 1.323115 131Ap 1.343612
132Ap 1.375491 57App 1.390766 133Ap 1.396776
58App 1.406557 134Ap 1.411843 135Ap 1.415743
136Ap 1.453873 137Ap 1.467913 138Ap 1.475099
59App 1.479621 139Ap 1.484221 60App 1.485265
140Ap 1.492668 61App 1.503940 141Ap 1.515536
142Ap 1.518082 62App 1.528900 143Ap 1.537583
144Ap 1.552978 145Ap 1.571421 146Ap 1.588672
147Ap 1.596519 63App 1.612605 64App 1.633305
65App 1.642142 148Ap 1.646934 149Ap 1.659472
150Ap 1.691480 66App 1.697516 151Ap 1.700487
152Ap 1.701235 153Ap 1.745236 154Ap 1.767903
155Ap 1.789035 156Ap 1.790142 157Ap 1.824368
158Ap 1.837900 159Ap 1.879904 67App 1.904757
160Ap 1.913558 68App 1.953371 161Ap 1.967684
69App 1.981793 162Ap 1.990843 70App 1.997646
163Ap 2.041879 71App 2.066394 164Ap 2.077446
72App 2.078300 73App 2.116793 165Ap 2.125425
74App 2.139821 75App 2.155189 166Ap 2.171540
167Ap 2.184856 168Ap 2.196070 169Ap 2.207003
76App 2.207221 170Ap 2.228521 77App 2.234509
171Ap 2.241241 172Ap 2.247283 173Ap 2.264218
174Ap 2.287926 175Ap 2.301577 78App 2.309454
176Ap 2.313384 177Ap 2.333081 178Ap 2.346787
179Ap 2.387008 180Ap 2.408326 79App 2.412567
80App 2.413411 81App 2.457610 181Ap 2.458359
182Ap 2.469455 183Ap 2.477086 184Ap 2.505773
82App 2.544009 185Ap 2.556220 83App 2.617707
186Ap 2.628725 187Ap 2.637646 84App 2.643394
85App 2.663044 188Ap 2.664760 189Ap 2.685628
86App 2.685974 87App 2.726559 190Ap 2.726626
88App 2.736344 191Ap 2.758133 192Ap 2.775127
89App 2.779661 90App 2.804590 193Ap 2.826369
91App 2.839493 194Ap 2.850076 195Ap 2.863434
196Ap 2.865787 92App 2.866025 93App 2.879095
94App 2.887153 197Ap 2.891094 95App 2.910481
198Ap 2.921958 96App 2.925517 199Ap 2.935358
200Ap 2.947891 201Ap 2.980862 97App 2.981301
202Ap 2.990910 203Ap 3.005615 204Ap 3.006225
98App 3.015402 205Ap 3.035487 99App 3.047160
206Ap 3.052241 100App 3.085348 207Ap 3.092687
208Ap 3.101597 101App 3.121539 209Ap 3.134765
210Ap 3.153581 102App 3.160853 103App 3.165615
211Ap 3.174717 212Ap 3.241258 104App 3.248354
213Ap 3.262309 105App 3.291214 214Ap 3.296500
106App 3.315498 215Ap 3.318482 216Ap 3.323992
107App 3.342537 217Ap 3.363947 218Ap 3.369180
108App 3.370762 219Ap 3.390891 220Ap 3.414021
221Ap 3.416870 109App 3.431297 222Ap 3.449121
110App 3.450045 111App 3.468720 112App 3.479391
223Ap 3.502966 224Ap 3.519909 113App 3.564092
225Ap 3.581858 226Ap 3.598303 114App 3.600909
227Ap 3.603649 115App 3.610644 116App 3.623144
117App 3.639355 228Ap 3.664861 118App 3.667624
119App 3.683603 229Ap 3.706168 230Ap 3.729394
120App 3.743010 121App 3.745978 231Ap 3.764695
232Ap 3.785733 233Ap 3.800072 234Ap 3.817204
122App 3.818627 235Ap 3.835618 236Ap 3.847995
237Ap 3.868586 238Ap 3.875415 239Ap 3.885207
123App 3.897458 240Ap 3.899488 124App 3.934358
241Ap 3.935022 125App 3.949201 242Ap 3.968758
126App 3.977922 243Ap 3.979860 127App 3.998981
128App 4.006124 244Ap 4.006162 245Ap 4.013714
129App 4.026059 246Ap 4.028030 247Ap 4.036577
248Ap 4.066638 249Ap 4.083416 130App 4.086336
131App 4.110462 250Ap 4.116077 132App 4.124487
251Ap 4.128012 133App 4.139981 252Ap 4.156702
253Ap 4.170947 254Ap 4.199155 134App 4.204121
255Ap 4.219090 256Ap 4.222774 135App 4.231299
257Ap 4.231493 136App 4.256595 258Ap 4.258233
259Ap 4.283618 137App 4.284008 260Ap 4.313898
138App 4.357660 261Ap 4.375415 262Ap 4.389694
139App 4.403325 263Ap 4.442309 140App 4.456698
264Ap 4.467739 265Ap 4.478871 266Ap 4.502424
141App 4.531553 267Ap 4.564093 268Ap 4.572716
269Ap 4.580293 270Ap 4.587788 142App 4.595756
271Ap 4.605027 272Ap 4.605704 143App 4.625747
144App 4.660796 145App 4.663019 273Ap 4.663329
274Ap 4.698967 146App 4.699654 275Ap 4.717451
147App 4.736086 148App 4.738062 276Ap 4.746243
149App 4.780944 277Ap 4.794195 150App 4.808644
278Ap 4.809520 279Ap 4.833871 280Ap 4.873383
151App 4.875269 281Ap 4.896712 282Ap 4.943555
283Ap 4.948056 284Ap 5.004879 285Ap 5.019754
286Ap 5.039496 152App 5.061660 287Ap 5.065998
153App 5.077874 288Ap 5.085856 154App 5.092371
155App 5.093965 289Ap 5.100336 156App 5.107642
157App 5.111038 158App 5.126305 290Ap 5.126589
291Ap 5.141301 292Ap 5.155785 159App 5.169466
293Ap 5.175388 294Ap 5.215406 295Ap 5.223186
160App 5.228696 296Ap 5.241333 297Ap 5.258866
161App 5.271791 298Ap 5.274513 162App 5.274807
299Ap 5.281882 300Ap 5.289437 163App 5.293450
164App 5.299906 301Ap 5.338309 302Ap 5.354206
303Ap 5.404377 304Ap 5.441033 305Ap 5.474707
306Ap 5.480070 307Ap 5.544931 165App 5.577024
166App 5.587356 167App 5.602782 308Ap 5.607958
309Ap 5.614008 310Ap 5.630801 311Ap 5.653637
312Ap 5.716218 313Ap 5.805696 314Ap 5.824664
168App 5.834457 315Ap 5.896014 316Ap 5.925199
317Ap 5.965271 318Ap 6.000851 319Ap 6.054192
320Ap 6.156954 169App 6.195538 170App 6.211948
171App 6.220801 172App 6.248459 173App 6.257521
174App 6.283411 175App 6.309347 176App 6.311536
321Ap 6.318886 177App 6.320763 322Ap 6.375495
323Ap 6.380075 324Ap 6.397642 178App 6.417087
179App 6.433864 325Ap 6.437684 180App 6.439121
326Ap 6.448294 327Ap 6.458547 328Ap 6.494176
329Ap 6.513588 330Ap 6.536919 331Ap 6.624865
332Ap 6.649831 333Ap 6.689611 181App 6.816061
182App 6.818984 183App 6.823010 184App 6.838342
185App 6.841833 186App 6.847355 334Ap 6.851763
335Ap 6.865470 336Ap 6.910198 337Ap 7.048594
338Ap 7.058271 339Ap 7.064931 340Ap 7.160638
341Ap 7.163573 342Ap 7.177445 343Ap 7.189785
344Ap 7.200633 345Ap 7.215936 346Ap 7.494691
347Ap 7.521052 348Ap 7.570169 349Ap 8.121486
350Ap 9.220548 351Ap 9.366356 352Ap 9.420729
353Ap 11.751002 354Ap 11.935716 355Ap 12.386022
356Ap 12.650339 357Ap 12.884285 358Ap 13.363533
359Ap 13.488328 360Ap 13.572536 361Ap 13.650629
362Ap 14.023684 363Ap 14.203754 364Ap 15.130924
Final Occupation by Irrep:
Ap App
DOCC [ 48, 10 ]
@DF-RKS Final Energy: -885.36710886041556
=> Energetics <=
Nuclear Repulsion Energy = 1097.7468749415957063
One-Electron Energy = -3386.9360348208306277
Two-Electron Energy = 1494.4069840239947098
DFT Exchange-Correlation Energy = -90.5849330051754151
Empirical Dispersion Energy = 0.0000000000000000
VV10 Nonlocal Energy = 0.0000000000000000
Total Energy = -885.3671088604156694
Computation Completed
Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0]
Properties computed using the SCF density matrix
Nuclear Dipole Moment: [e a0]
X: -3.2276 Y: 5.6883 Z: 0.0000
Electronic Dipole Moment: [e a0]
X: 2.8773 Y: -5.1230 Z: 0.0000
Dipole Moment: [e a0]
X: -0.3503 Y: 0.5653 Z: 0.0000 Total: 0.6650
Dipole Moment: [D]
X: -0.8903 Y: 1.4369 Z: 0.0000 Total: 1.6903
*** tstop() called on ac0007 at Fri May 13 16:07:45 2022
Module time:
user time = 283.57 seconds = 4.73 minutes
system time = 18.00 seconds = 0.30 minutes
total time = 31 seconds = 0.52 minutes
Total time:
user time = 3034.35 seconds = 50.57 minutes
system time = 140.85 seconds = 2.35 minutes
total time = 266 seconds = 4.43 minutes
*** tstart() called on ac0007
*** at Fri May 13 16:07:45 2022
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
C -1.310739914088 -0.133714869669 0.000000000000 12.000000000000
C -0.701446798202 1.144668604296 0.000000000000 12.000000000000
C -0.587723158492 -1.318829895192 0.000000000000 12.000000000000
H -1.100139397009 -2.265833750764 0.000000000000 1.007825032230
C -1.459954567657 2.445808006489 0.000000000000 12.000000000000
C 0.715443533401 1.107936428505 0.000000000000 12.000000000000
C 1.455610626026 -0.062579731281 0.000000000000 12.000000000000
N -2.805403922146 -0.369537141128 0.000000000000 14.003074004430
C 0.787616319105 -1.266890851746 0.000000000000 12.000000000000
N 1.563254285670 2.348463527827 0.000000000000 14.003074004430
H 2.532053821315 -0.025419520388 0.000000000000 1.007825032230
N 1.563366126060 -2.528887790265 0.000000000000 14.003074004430
O -3.571650352344 0.576895715082 0.000000000000 15.994914619570
O -3.166671082557 -1.533558376552 0.000000000000 15.994914619570
O 1.018317740757 3.438058096805 0.000000000000 15.994914619570
O 2.771936585136 2.185221962615 0.000000000000 15.994914619570
O 0.931094856730 -3.571462071438 0.000000000000 15.994914619570
O 2.779029972486 -2.434084677467 0.000000000000 15.994914619570
H -2.523800662713 2.286222920013 0.000000000000 1.007825032230
H -1.176944691198 3.038974080293 0.867183648289 1.007825032230
H -1.176944691198 3.038974080293 -0.867183648289 1.007825032230
Nuclear repulsion = 1097.746874941595706
==> Basis Set <==
Basis Set: CC-PVTZ
Blend: CC-PVTZ
Number of shells: 190
Number of basis function: 550
Number of Cartesian functions: 635
Spherical Harmonics?: true
Max angular momentum: 3
==> DFJKGrad: Density-Fitted SCF Gradients <==
Gradient: 1
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 38
Integrals threads: 38
Memory [MiB]: 100135
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-10
=> Auxiliary Basis Set <=
Basis Set: (CC-PVTZ AUX)
Blend: CC-PVTZ-JKFIT
Number of shells: 450
Number of basis function: 1414
Number of Cartesian functions: 1711
Spherical Harmonics?: true
Max angular momentum: 4
==> DFT Potential <==
=> Composite Functional: B3LYP <=
B3LYP Hyb-GGA Exchange-Correlation Functional
P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994)
Deriv = 1
GGA = TRUE
Meta = FALSE
Exchange Hybrid = TRUE
MP2 Hybrid = FALSE
=> Exchange Functionals <=
0.0800 Slater exchange
0.7200 Becke 88
=> Exact (HF) Exchange <=
0.2000 HF
=> Correlation Functionals <=
0.1900 Vosko, Wilk & Nusair (VWN5_RPA)
0.8100 Lee, Yang & Parr
=> Molecular Quadrature <=
Radial Scheme = TREUTLER
Pruning Scheme = FLAT
Nuclear Scheme = TREUTLER
BS radius alpha = 1
Pruning alpha = 1
Radial Points = 75
Spherical Points = 302
Total Points = 467597
Total Blocks = 3489
Max Points = 256
Max Functions = 415
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 0.000091180027 0.000105553201 0.000000000000
2 -0.000079827684 -0.000037793544 0.000000000000
3 -0.000222768909 -0.000172555438 0.000000000000
4 -0.000130175364 -0.000203637014 0.000000000000
5 -0.000007718233 0.000488225677 0.000000000000
6 -0.000116459472 -0.000014243689 0.000000000000
7 0.000331925876 0.000180616461 0.000000000000
8 0.000126778326 0.000102830818 0.000000000000
9 0.000013150118 -0.000009854443 0.000000000000
10 -0.000231968730 -0.000003297852 0.000000000000
11 0.000249526809 -0.000014605826 0.000000000000
12 -0.000107979807 0.000395671998 0.000000000000
13 -0.000501403283 0.000763227144 0.000000000000
14 -0.000269738834 -0.000925465010 0.000000000000
15 -0.000029560012 0.000735424012 0.000000000000
16 0.000849969642 -0.000256965248 0.000000000000
17 -0.000461423878 -0.000874847294 0.000000000000
18 0.000914815288 -0.000080225638 0.000000000000
19 -0.000150058577 0.000051179141 0.000000000000
20 -0.000152427708 -0.000085278082 -0.000180735793
21 -0.000152427708 -0.000085278082 0.000180735793
*** tstop() called on ac0007 at Fri May 13 16:07:58 2022
Module time:
user time = 206.44 seconds = 3.44 minutes
system time = 2.68 seconds = 0.04 minutes
total time = 13 seconds = 0.22 minutes
Total time:
user time = 3240.79 seconds = 54.01 minutes
system time = 143.53 seconds = 2.39 minutes
total time = 279 seconds = 4.65 minutes
-----------------------------------------
OPTKING 2.0: for geometry optimizations
- R.A. King, Bethel University
-----------------------------------------
dynamic level = 0
conv_max_force = 3.00e-04
conv_rms_force = 0.00e+00
conv_max_DE = 1.00e-06
conv_max_disp = 1.20e-03
conv_rms_disp = 0.00e+00
SD Hessian = 1.00e+00
scale_connectivity = 1.30e+00
interfragment_scale_connectivity = 1.80e+00
fragment_mode = single
interfragment_mode = fixed
intcos_generate_exit = false
print_params = true
print_lvl = 1
ensure_bt_convergence = false
rfo_follow_root = false
rfo_root = 0
rfo_normalization_max = 1.00e+02
rsrfo_alpha_max = 1.000e+08
step_type = RFO
opt. coordinates = Cartesian
linesearch_static_N = 8
linesearch_static_min = 1.000e-03
linesearch_static_max = 1.000e-01
consecutive_backsteps = 0
intrafragment_H = Lindh
interfragment_H = Default
H_update = BFGS
H_update_use_last = 2
freeze_intrafragment = false
intrafragment_step_limit= 1.00e+00
interfragment_step_limit= 5.00e-01
add_auxiliary_bonds = true
H_guess_every = false
auxiliary_bond_factor = 2.50e+00
H_update_limit = true
H_update_limit_scale = 5.00e-01
H_update_limit_max = 1.00e+00
H_update_den_tol = 1.00e-07
interfragment_distance_inverse= false
write_final_step_geometry= false
maximum_H_bond_distance= 4.30e+00
read_cartesian_H = false
fb_fragments = false
fb_fragments_only = false
frozen_distance:
frozen_bend:
frozen_dihedral:
frozen_cartesian:
fixed_distance:
fixed_bend:
fixed_dihedral:
print_trajectory_xyz_file = false
Previous internal coordinate definitions found.
---Fragment 1 Geometry and Gradient---
C -2.4769394593 -0.2526844826 0.0000000000
C -1.3255423402 2.1631101665 0.0000000000
C -1.1106358071 -2.4922273080 0.0000000000
H -2.0789621602 -4.2818052348 0.0000000000
C -2.7589142885 4.6219072877 0.0000000000
C 1.3519923364 2.0936964143 0.0000000000
C 2.7507054285 -0.1182585531 0.0000000000
N -5.3014450841 -0.6983239899 0.0000000000
C 1.4883791350 -2.3940767406 0.0000000000
N 2.9541224644 4.4379528832 0.0000000000
H 4.7848882572 -0.0480359318 0.0000000000
N 2.9543338121 -4.7789053256 0.0000000000
O -6.7494409818 1.0901749045 0.0000000000
O -5.9841410754 -2.8980053291 0.0000000000
O 1.9243416387 6.4969882064 0.0000000000
O 5.2382009830 4.1294710327 0.0000000000
O 1.7595142760 -6.7490851825 0.0000000000
O 5.2516055424 -4.5997534066 0.0000000000
H -4.7692920478 4.3203351806 0.0000000000
H -2.2241031312 5.7428287141 1.6387395957
H -2.2241031312 5.7428287141 -1.6387395957
0.0000911800 0.0001055532 0.0000000000
-0.0000798277 -0.0000377935 0.0000000000
-0.0002227689 -0.0001725554 0.0000000000
-0.0001301754 -0.0002036370 0.0000000000
-0.0000077182 0.0004882257 0.0000000000
-0.0001164595 -0.0000142437 0.0000000000
0.0003319259 0.0001806165 0.0000000000
0.0001267783 0.0001028308 0.0000000000
0.0000131501 -0.0000098544 0.0000000000
-0.0002319687 -0.0000032979 0.0000000000
0.0002495268 -0.0000146058 0.0000000000
-0.0001079798 0.0003956720 0.0000000000
-0.0005014033 0.0007632271 0.0000000000
-0.0002697388 -0.0009254650 0.0000000000
-0.0000295600 0.0007354240 0.0000000000
0.0008499696 -0.0002569652 0.0000000000
-0.0004614239 -0.0008748473 0.0000000000
0.0009148153 -0.0000802256 0.0000000000
-0.0001500586 0.0000511791 0.0000000000
-0.0001524277 -0.0000852781 -0.0001807358
-0.0001524277 -0.0000852781 0.0001807358
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,X) = -2.476939 -1.310740
R(1,Y) = -0.252684 -0.133715
R(1,Z) = 0.000000 0.000000
R(2,X) = -1.325542 -0.701447
R(2,Y) = 2.163110 1.144669
R(2,Z) = 0.000000 0.000000
R(3,X) = -1.110636 -0.587723
R(3,Y) = -2.492227 -1.318830
R(3,Z) = 0.000000 0.000000
R(4,X) = -2.078962 -1.100139
R(4,Y) = -4.281805 -2.265834
R(4,Z) = 0.000000 0.000000
R(5,X) = -2.758914 -1.459955
R(5,Y) = 4.621907 2.445808
R(5,Z) = 0.000000 0.000000
R(6,X) = 1.351992 0.715444
R(6,Y) = 2.093696 1.107936
R(6,Z) = 0.000000 0.000000
R(7,X) = 2.750705 1.455611
R(7,Y) = -0.118259 -0.062580
R(7,Z) = 0.000000 0.000000
R(8,X) = -5.301445 -2.805404
R(8,Y) = -0.698324 -0.369537
R(8,Z) = 0.000000 0.000000
R(9,X) = 1.488379 0.787616
R(9,Y) = -2.394077 -1.266891
R(9,Z) = 0.000000 0.000000
R(10,X) = 2.954122 1.563254
R(10,Y) = 4.437953 2.348464
R(10,Z) = 0.000000 0.000000
R(11,X) = 4.784888 2.532054
R(11,Y) = -0.048036 -0.025420
R(11,Z) = 0.000000 0.000000
R(12,X) = 2.954334 1.563366
R(12,Y) = -4.778905 -2.528888
R(12,Z) = 0.000000 0.000000
R(13,X) = -6.749441 -3.571650
R(13,Y) = 1.090175 0.576896
R(13,Z) = 0.000000 0.000000
R(14,X) = -5.984141 -3.166671
R(14,Y) = -2.898005 -1.533558
R(14,Z) = 0.000000 0.000000
R(15,X) = 1.924342 1.018318
R(15,Y) = 6.496988 3.438058
R(15,Z) = 0.000000 0.000000
R(16,X) = 5.238201 2.771937
R(16,Y) = 4.129471 2.185222
R(16,Z) = 0.000000 0.000000
R(17,X) = 1.759514 0.931095
R(17,Y) = -6.749085 -3.571462
R(17,Z) = 0.000000 0.000000
R(18,X) = 5.251606 2.779030
R(18,Y) = -4.599753 -2.434085
R(18,Z) = 0.000000 0.000000
R(19,X) = -4.769292 -2.523801
R(19,Y) = 4.320335 2.286223
R(19,Z) = 0.000000 0.000000
R(20,X) = -2.224103 -1.176945
R(20,Y) = 5.742829 3.038974
R(20,Z) = 1.638740 0.867184
R(21,X) = -2.224103 -1.176945
R(21,Y) = 5.742829 3.038974
R(21,Z) = -1.638740 -0.867184
Current energy : -885.3671088604
Energy change for the previous step:
Projected : -0.0142118569
Actual : 0.0000075594
Performing BFGS update.
Previous computed or guess Hessian on step 1.
Steps to be used in Hessian update: 5 4
Taking RFO optimization step.
Going to follow RFO solution 1.
Using RFO vector 1.
Norm of target step-size 0.67627
Projected energy change by RFO approximation: -0.0058468621
Back-transformation to cartesian coordinates...
Successfully converged to displaced geometry.
--- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG ---
---------------------------------------------------------------------------
Coordinate Previous Force Change New
---------- -------- ------ ------ ------
1 R(1,X) = -1.310740 -0.000751 0.043841 -1.266899
2 R(1,Y) = -0.133715 -0.000870 -0.070728 -0.204443
3 R(1,Z) = 0.000000 0.000000 -0.000000 -0.000000
4 R(2,X) = -0.701447 0.000658 0.023493 -0.677954
5 R(2,Y) = 1.144669 0.000311 -0.061063 1.083606
6 R(2,Z) = 0.000000 0.000000 -0.000000 -0.000000
7 R(3,X) = -0.587723 0.001835 0.062460 -0.525263
8 R(3,Y) = -1.318830 0.001422 -0.059485 -1.378315
9 R(3,Z) = 0.000000 0.000000 -0.000000 -0.000000
10 R(4,X) = -1.100139 0.001072 0.077432 -1.022708
11 R(4,Y) = -2.265834 0.001678 -0.067818 -2.333652
12 R(4,Z) = 0.000000 0.000000 -0.000000 -0.000000
13 R(5,X) = -1.459955 0.000064 0.003661 -1.456293
14 R(5,Y) = 2.445808 -0.004022 -0.072395 2.373413
15 R(5,Z) = 0.000000 0.000000 -0.000000 -0.000000
16 R(6,X) = 0.715444 0.000959 0.023960 0.739403
17 R(6,Y) = 1.107936 0.000117 -0.038761 1.069175
18 R(6,Z) = 0.000000 0.000000 -0.000000 -0.000000
19 R(7,X) = 1.455611 -0.002735 0.043011 1.498621
20 R(7,Y) = -0.062580 -0.001488 -0.026826 -0.089405
21 R(7,Z) = 0.000000 0.000000 -0.000000 -0.000000
22 R(8,X) = -2.805404 -0.001044 0.047027 -2.758377
23 R(8,Y) = -0.369537 -0.000847 -0.094313 -0.463851
24 R(8,Z) = 0.000000 0.000000 -0.000000 -0.000000
25 R(9,X) = 0.787616 -0.000108 0.061802 0.849418
26 R(9,Y) = -1.266891 0.000081 -0.037431 -1.304322
27 R(9,Z) = 0.000000 0.000000 -0.000000 -0.000000
28 R(10,X) = 1.563254 0.001911 0.003263 1.566517
29 R(10,Y) = 2.348464 0.000027 -0.023825 2.324639
30 R(10,Z) = 0.000000 0.000000 0.000000 0.000000
31 R(11,X) = 2.532054 -0.002056 0.042630 2.574684
32 R(11,Y) = -0.025420 0.000120 -0.009790 -0.035210
33 R(11,Z) = 0.000000 0.000000 0.000000 0.000000
34 R(12,X) = 1.563366 0.000890 0.081805 1.645171
35 R(12,Y) = -2.528888 -0.003260 -0.025281 -2.554169
36 R(12,Z) = 0.000000 0.000000 -0.000000 -0.000000
37 R(13,X) = -3.571650 0.004131 0.032253 -3.539398
38 R(13,Y) = 0.576896 -0.006288 -0.106322 0.470574
39 R(13,Z) = 0.000000 0.000000 -0.000000 -0.000000
40 R(14,X) = -3.166671 0.002222 0.065651 -3.101020
41 R(14,Y) = -1.533558 0.007625 -0.100104 -1.633663
42 R(14,Z) = 0.000000 0.000000 -0.000000 -0.000000
43 R(15,X) = 1.018318 0.000244 -0.015743 1.002575
44 R(15,Y) = 3.438058 -0.006059 -0.033231 3.404827
45 R(15,Z) = 0.000000 0.000000 -0.000000 -0.000000
46 R(16,X) = 2.771937 -0.007003 0.006174 2.778111
47 R(16,Y) = 2.185222 0.002117 -0.003295 2.181927
48 R(16,Z) = 0.000000 0.000000 0.000000 0.000000
49 R(17,X) = 0.931095 0.003802 0.098230 1.029325
50 R(17,Y) = -3.571462 0.007208 -0.035311 -3.606774
51 R(17,Z) = 0.000000 0.000000 -0.000000 -0.000000
52 R(18,X) = 2.779030 -0.007537 0.080378 2.859407
53 R(18,Y) = -2.434085 0.000661 -0.006018 -2.440103
54 R(18,Z) = 0.000000 0.000000 0.000000 0.000000
55 R(19,X) = -2.523801 0.001236 0.005832 -2.517969
56 R(19,Y) = 2.286223 -0.000422 -0.088895 2.197328
57 R(19,Z) = 0.000000 0.000000 -0.000000 -0.000000
58 R(20,X) = -1.176945 0.001256 -0.005143 -1.182088
59 R(20,Y) = 3.038974 0.000703 -0.068261 2.970713
60 R(20,Z) = 0.867184 0.001489 0.000241 0.867425
61 R(21,X) = -1.176945 0.001256 -0.005143 -1.182088
62 R(21,Y) = 3.038974 0.000703 -0.068261 2.970713
63 R(21,Z) = -0.867184 -0.001489 -0.000241 -0.867425
---------------------------------------------------------------------------
Successfully symmetrized geometry.
==> Convergence Check <==
Measures of convergence in internal coordinates in au.
Criteria marked as inactive (o), active & met (*), and active & unmet ( ).
---------------------------------------------------------------------------------------------
Step Total Energy Delta E MAX Force RMS Force MAX Disp RMS Disp
---------------------------------------------------------------------------------------------
Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o
---------------------------------------------------------------------------------------------
6 -885.36710886 7.56e-06 9.25e-04 3.07e-04 o 2.01e-01 8.52e-02 o ~
---------------------------------------------------------------------------------------------
Writing optimization data to binary file.
Structure for next step:
Cartesian Geometry (in Angstrom)
C -1.2668985297 -0.2044427165 0.0000000000
C -0.6779537264 1.0836055966 0.0000000000
C -0.5252631402 -1.3783150313 0.0000000000
H -1.0227076474 -2.3336516486 0.0000000000
C -1.4562932165 2.3734130532 0.0000000000
C 0.7394032199 1.0691753743 0.0000000000
C 1.4986212771 -0.0894053042 0.0000000000
N -2.7583767836 -0.4638506153 0.0000000000
C 0.8494181556 -1.3043221143 0.0000000000
N 1.5665172150 2.3246388782 0.0000000000
H 2.5746839931 -0.0352097728 0.0000000000
N 1.6451706772 -2.5541687572 0.0000000000
O -3.5393976946 0.4705739062 0.0000000000
O -3.1010199691 -1.6336627944 0.0000000000
O 1.0025746630 3.4048266508 0.0000000000
O 2.7781108274 2.1819273216 0.0000000000
O 1.0293245327 -3.6067735458 0.0000000000
O 2.8594074814 -2.4401028633 0.0000000000
H -2.5179688009 2.1973282463 0.0000000000
H -1.1820879968 2.9707128286 0.8674249357
H -1.1820879968 2.9707128286 -0.8674249357
--------------------------
OPTKING Finished Execution
--------------------------
Structure for next step:
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
C -1.308228745575 -0.154838523847 0.000000000000
C -0.719283939935 1.133209794303 0.000000000000
C -0.566593353173 -1.328710843220 0.000000000000
H -1.064037862321 -2.284047464331 0.000000000000
C -1.497623433107 2.423017256012 0.000000000000
C 0.698073011903 1.118779571968 0.000000000000
C 1.457291072123 -0.039801111126 0.000000000000
N -2.799707005308 -0.414246423650 0.000000000000
C 0.808087948074 -1.254717925945 0.000000000000
N 1.525187010335 2.374243080760 0.000000000000
H 2.533353792387 0.014394420495 0.000000000000
N 1.603840472803 -2.504564573738 0.000000000000
O -3.580727919378 0.520178101491 0.000000000000
O -3.142350192132 -1.584058607400 0.000000000000
O 0.961244456037 3.454430857681 0.000000000000
O 2.736780627439 2.231531523645 0.000000000000
O 0.987994325896 -3.557169366556 0.000000000000
O 2.818077281736 -2.390498679464 0.000000000000
H -2.559299021639 2.246932448415 0.000000000000
H -1.223418212315 3.020317033737 0.867424939098
H -1.223418212315 3.020317033737 -0.867424939098
gradient() will perform analytic gradient computation.
*** tstart() called on ac0007
*** at Fri May 13 16:07:58 2022
=> Loading Basis Set <=
Name: CC-PVTZ
Role: ORBITAL
Keyword: BASIS
atoms 1-3, 5-7, 9 entry C line 186 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz.gbs
atoms 4, 11, 19-21 entry H line 23 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz.gbs
atoms 8, 10, 12 entry N line 224 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz.gbs
atoms 13-18 entry O line 262 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz.gbs
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RKS Reference
38 Threads, 133514 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
C -1.308228745575 -0.154838523847 0.000000000000 12.000000000000
C -0.719283939935 1.133209794303 0.000000000000 12.000000000000
C -0.566593353173 -1.328710843220 0.000000000000 12.000000000000
H -1.064037862321 -2.284047464331 0.000000000000 1.007825032230
C -1.497623433107 2.423017256012 0.000000000000 12.000000000000
C 0.698073011903 1.118779571968 0.000000000000 12.000000000000
C 1.457291072123 -0.039801111126 0.000000000000 12.000000000000
N -2.799707005308 -0.414246423650 0.000000000000 14.003074004430
C 0.808087948074 -1.254717925945 0.000000000000 12.000000000000
N 1.525187010335 2.374243080760 0.000000000000 14.003074004430
H 2.533353792387 0.014394420495 0.000000000000 1.007825032230
N 1.603840472803 -2.504564573738 0.000000000000 14.003074004430
O -3.580727919378 0.520178101491 0.000000000000 15.994914619570
O -3.142350192132 -1.584058607400 0.000000000000 15.994914619570
O 0.961244456037 3.454430857681 0.000000000000 15.994914619570
O 2.736780627439 2.231531523645 0.000000000000 15.994914619570
O 0.987994325896 -3.557169366556 0.000000000000 15.994914619570
O 2.818077281736 -2.390498679464 0.000000000000 15.994914619570
H -2.559299021639 2.246932448415 0.000000000000 1.007825032230
H -1.223418212315 3.020317033737 0.867424939098 1.007825032230
H -1.223418212315 3.020317033737 -0.867424939098 1.007825032230
Running in cs symmetry.
Rotational constants: A = 0.01813 B = 0.01768 C = 0.00896 [cm^-1]
Rotational constants: A = 543.37883 B = 530.06900 C = 268.75351 [MHz]
Nuclear repulsion = 1097.523457749910676
Charge = 0
Multiplicity = 1
Electrons = 116
Nalpha = 58
Nbeta = 58
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is READ.
Energy threshold = 1.00e-06
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: CC-PVTZ
Blend: CC-PVTZ
Number of shells: 190
Number of basis function: 550
Number of Cartesian functions: 635
Spherical Harmonics?: true
Max angular momentum: 3
==> DFT Potential <==
=> Composite Functional: B3LYP <=
B3LYP Hyb-GGA Exchange-Correlation Functional
P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994)
Deriv = 1
GGA = TRUE
Meta = FALSE
Exchange Hybrid = TRUE
MP2 Hybrid = FALSE
=> Exchange Functionals <=
0.0800 Slater exchange
0.7200 Becke 88
=> Exact (HF) Exchange <=
0.2000 HF
=> Correlation Functionals <=
0.1900 Vosko, Wilk & Nusair (VWN5_RPA)
0.8100 Lee, Yang & Parr
=> Molecular Quadrature <=
Radial Scheme = TREUTLER
Pruning Scheme = FLAT
Nuclear Scheme = TREUTLER
BS radius alpha = 1
Pruning alpha = 1
Radial Points = 75
Spherical Points = 302
Total Points = 467599
Total Blocks = 3496
Max Points = 256
Max Functions = 415
=> Loading Basis Set <=
Name: (CC-PVTZ AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1-3, 5-7, 9 entry C line 125 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz-jkfit.gbs
atoms 4, 11, 19-21 entry H line 51 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz-jkfit.gbs
atoms 8, 10, 12 entry N line 177 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz-jkfit.gbs
atoms 13-18 entry O line 229 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz-jkfit.gbs
=> Loading Basis Set <=
Name: CC-PVTZ
Role: ORBITAL
Keyword: BASIS
atoms 1-3, 5-7, 9 entry C line 186 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz.gbs
atoms 4, 11, 19-21 entry H line 23 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz.gbs
atoms 8, 10, 12 entry N line 224 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz.gbs
atoms 13-18 entry O line 262 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz.gbs
Reading orbitals from file 180, no projection.
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A' 364 364 0 0 0 0
A" 186 186 0 0 0 0
-------------------------------------------------------
Total 550 550 58 58 58 0
-------------------------------------------------------
==> Integral Setup <==
DFHelper Memory: AOs need 2.596 GiB; user supplied 94.090 GiB. Using in-core AOs.
==> MemDFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 38
Memory [MiB]: 96347
Algorithm: Disk
Schwarz Cutoff: 1E-12
Mask sparsity (%): 23.6013
Fitting Condition: 1E-10
=> Auxiliary Basis Set <=
Basis Set: (CC-PVTZ AUX)
Blend: CC-PVTZ-JKFIT
Number of shells: 450
Number of basis function: 1414
Number of Cartesian functions: 1711
Spherical Harmonics?: true
Max angular momentum: 4
Cached 100.0% of DFT collocation blocks in 3.699 [GiB].
Minimum eigenvalue in the overlap matrix is 3.0411897313E-05.
Using Symmetric Orthogonalization.
SCF Guess: Orbitals guess was supplied from a previous computation.
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RKS iter 0: -885.36272849326497 -8.85363e+02 2.62107e-04
@DF-RKS iter 1: -885.36706565321367 -4.33716e-03 2.11185e-05 DIIS
@DF-RKS iter 2: -885.36694667086033 1.18982e-04 4.80631e-05 DIIS
@DF-RKS iter 3: -885.36709601860764 -1.49348e-04 8.70625e-06 DIIS
@DF-RKS iter 4: -885.36709796232503 -1.94372e-06 6.31273e-06 DIIS
@DF-RKS iter 5: -885.36710050559361 -2.54327e-06 1.37748e-06 DIIS
@DF-RKS iter 6: -885.36710057504376 -6.94502e-08 8.87574e-07 DIIS
@DF-RKS iter 7: -885.36710062184466 -4.68009e-08 2.56921e-07 DIIS
@DF-RKS iter 8: -885.36710062583222 -3.98757e-09 6.71304e-08 DIIS
@DF-RKS iter 9: -885.36710062608233 -2.50111e-10 1.75304e-08 DIIS
@DF-RKS iter 10: -885.36710062609677 -1.44382e-11 7.38915e-09 DIIS
Energy and wave function converged.
==> Post-Iterations <==
Orbital Energies [Eh]
---------------------
Doubly Occupied:
1Ap -19.197633 2Ap -19.196564 3Ap -19.195453
4Ap -19.194266 5Ap -19.194252 6Ap -19.193811
7Ap -14.596188 8Ap -14.593425 9Ap -14.590919
10Ap -10.297697 11Ap -10.295277 12Ap -10.288720
13Ap -10.287742 14Ap -10.258868 15Ap -10.258775
16Ap -10.202502 17Ap -1.272721 18Ap -1.269947
19Ap -1.267710 20Ap -1.097806 21Ap -1.095683
22Ap -1.095178 23Ap -0.959846 24Ap -0.877458
25Ap -0.871073 26Ap -0.793699 27Ap -0.759932
28Ap -0.748520 29Ap -0.707522 30Ap -0.634391
31Ap -0.630634 32Ap -0.602893 1App -0.579689
33Ap -0.576730 2App -0.574956 3App -0.573164
34Ap -0.572347 35Ap -0.564835 36Ap -0.550287
37Ap -0.546543 38Ap -0.528692 39Ap -0.526092
4App -0.468905 40Ap -0.456560 41Ap -0.441615
42Ap -0.430869 5App -0.429374 43Ap -0.360051
6App -0.355621 7App -0.351518 8App -0.350168
44Ap -0.346446 45Ap -0.342776 9App -0.337445
46Ap -0.334023 47Ap -0.331507 10App -0.329099
48Ap -0.321474
Virtual:
11App -0.136822 12App -0.133760 13App -0.114304
14App -0.042196 15App -0.038063 49Ap 0.024743
50Ap 0.038110 51Ap 0.070721 52Ap 0.074929
16App 0.077870 53Ap 0.099295 54Ap 0.114538
17App 0.120200 55Ap 0.125017 56Ap 0.137133
57Ap 0.164114 58Ap 0.166370 59Ap 0.177058
18App 0.208347 60Ap 0.214230 61Ap 0.230510
19App 0.234276 62Ap 0.244333 63Ap 0.248160
64Ap 0.260217 65Ap 0.270028 20App 0.275936
66Ap 0.287118 67Ap 0.298345 21App 0.300642
68Ap 0.305185 69Ap 0.311346 70Ap 0.313498
71Ap 0.335801 72Ap 0.342222 22App 0.346279
73Ap 0.349102 23App 0.366883 74Ap 0.369660
75Ap 0.381539 24App 0.402010 76Ap 0.412477
77Ap 0.422736 25App 0.432415 78Ap 0.432515
79Ap 0.440913 80Ap 0.447773 26App 0.453513
81Ap 0.456932 82Ap 0.462732 83Ap 0.474575
84Ap 0.489198 27App 0.506346 85Ap 0.509108
86Ap 0.521459 28App 0.522100 87Ap 0.535068
29App 0.535295 88Ap 0.547986 30App 0.568349
89Ap 0.574489 90Ap 0.598734 91Ap 0.606183
31App 0.612997 32App 0.617046 92Ap 0.627973
93Ap 0.636939 33App 0.638499 34App 0.643841
94Ap 0.645562 95Ap 0.647612 35App 0.665266
96Ap 0.667110 97Ap 0.679343 36App 0.690629
98Ap 0.699421 99Ap 0.715228 37App 0.716538
38App 0.728201 100Ap 0.728956 101Ap 0.741170
102Ap 0.756014 39App 0.759325 40App 0.771090
103Ap 0.792661 104Ap 0.801038 105Ap 0.814166
106Ap 0.822613 41App 0.844782 107Ap 0.859856
108Ap 0.863517 109Ap 0.879017 110Ap 0.896300
42App 0.900696 111Ap 0.918716 43App 0.927063
112Ap 0.927248 44App 0.931210 113Ap 0.939262
114Ap 0.951017 45App 0.968822 115Ap 0.974389
116Ap 0.997073 46App 1.001272 117Ap 1.005949
118Ap 1.018277 47App 1.030949 119Ap 1.034372
48App 1.052977 49App 1.053930 50App 1.073605
120Ap 1.081657 121Ap 1.104094 122Ap 1.111948
51App 1.147818 123Ap 1.159223 52App 1.162548
124Ap 1.175596 125Ap 1.210032 126Ap 1.233348
53App 1.234459 127Ap 1.241694 128Ap 1.268043
54App 1.281624 129Ap 1.288862 55App 1.293649
56App 1.310187 130Ap 1.322636 131Ap 1.343728
132Ap 1.375347 57App 1.390474 133Ap 1.396510
58App 1.406242 134Ap 1.411788 135Ap 1.415542
136Ap 1.453773 137Ap 1.467805 138Ap 1.474783
59App 1.479432 139Ap 1.483978 60App 1.485175
140Ap 1.492671 61App 1.503827 141Ap 1.515350
142Ap 1.517971 62App 1.528817 143Ap 1.537426
144Ap 1.552663 145Ap 1.571032 146Ap 1.588234
147Ap 1.596277 63App 1.612536 64App 1.633145
65App 1.641870 148Ap 1.646774 149Ap 1.659326
150Ap 1.691155 66App 1.697257 151Ap 1.700039
152Ap 1.700882 153Ap 1.744796 154Ap 1.767605
155Ap 1.788563 156Ap 1.789689 157Ap 1.824025
158Ap 1.837422 159Ap 1.879805 67App 1.904665
160Ap 1.913323 68App 1.953091 161Ap 1.967035
69App 1.981470 162Ap 1.989961 70App 1.997308
163Ap 2.041253 71App 2.066232 164Ap 2.077169
72App 2.078112 73App 2.116629 165Ap 2.125067
74App 2.139668 75App 2.154953 166Ap 2.171501
167Ap 2.184845 168Ap 2.196055 169Ap 2.206822
76App 2.206975 170Ap 2.228357 77App 2.234311
171Ap 2.241044 172Ap 2.247040 173Ap 2.264094
174Ap 2.287777 175Ap 2.301441 78App 2.309403
176Ap 2.313139 177Ap 2.333080 178Ap 2.346819
179Ap 2.386935 180Ap 2.407959 79App 2.412460
80App 2.413115 81App 2.457428 181Ap 2.458234
182Ap 2.469105 183Ap 2.476776 184Ap 2.505802
82App 2.543648 185Ap 2.555790 83App 2.617530
186Ap 2.628305 187Ap 2.637075 84App 2.643136
85App 2.662914 188Ap 2.664415 189Ap 2.685611
86App 2.685687 190Ap 2.726327 87App 2.726327
88App 2.736172 191Ap 2.757853 192Ap 2.774928
89App 2.779691 90App 2.804460 193Ap 2.825937
91App 2.839363 194Ap 2.849976 195Ap 2.863212
196Ap 2.865169 92App 2.866073 93App 2.879166
94App 2.887002 197Ap 2.890842 95App 2.910399
198Ap 2.921611 96App 2.925335 199Ap 2.934951
200Ap 2.947513 201Ap 2.980659 97App 2.981234
202Ap 2.990595 203Ap 3.005428 204Ap 3.005862
98App 3.015508 205Ap 3.035337 99App 3.047177
206Ap 3.051865 100App 3.085175 207Ap 3.092505
208Ap 3.101191 101App 3.121505 209Ap 3.134162
210Ap 3.152948 102App 3.160681 103App 3.165515
211Ap 3.174415 212Ap 3.240597 104App 3.248148
213Ap 3.261911 105App 3.291227 214Ap 3.296246
106App 3.315250 215Ap 3.318122 216Ap 3.323674
107App 3.342209 217Ap 3.363669 218Ap 3.368736
108App 3.370547 219Ap 3.390348 220Ap 3.413857
221Ap 3.416579 109App 3.430997 222Ap 3.448495
110App 3.449816 111App 3.468460 112App 3.479100
223Ap 3.502947 224Ap 3.519248 113App 3.563670
225Ap 3.581167 226Ap 3.597753 114App 3.600557
227Ap 3.603113 115App 3.610471 116App 3.622954
117App 3.639167 228Ap 3.664537 118App 3.667159
119App 3.683241 229Ap 3.705672 230Ap 3.728930
120App 3.742569 121App 3.745271 231Ap 3.764020
232Ap 3.785275 233Ap 3.799763 234Ap 3.816663
122App 3.818486 235Ap 3.835163 236Ap 3.847547
237Ap 3.868109 238Ap 3.875132 239Ap 3.884724
123App 3.897186 240Ap 3.899026 124App 3.933971
241Ap 3.934958 125App 3.948932 242Ap 3.968358
126App 3.977721 243Ap 3.978997 127App 3.998725
244Ap 4.005591 128App 4.005895 245Ap 4.013598
129App 4.025869 246Ap 4.027358 247Ap 4.035814
248Ap 4.066099 249Ap 4.082772 130App 4.086140
131App 4.110041 250Ap 4.115787 132App 4.124092
251Ap 4.127620 133App 4.139668 252Ap 4.156015
253Ap 4.170481 254Ap 4.198532 134App 4.203347
255Ap 4.218626 256Ap 4.222160 257Ap 4.230391
135App 4.230504 136App 4.256303 258Ap 4.257449
259Ap 4.282899 137App 4.283309 260Ap 4.313318
138App 4.356838 261Ap 4.374537 262Ap 4.388964
139App 4.402306 263Ap 4.441557 140App 4.455978
264Ap 4.466869 265Ap 4.478068 266Ap 4.501635
141App 4.530407 267Ap 4.563789 268Ap 4.572323
269Ap 4.579026 270Ap 4.587301 142App 4.595342
271Ap 4.604414 272Ap 4.604979 143App 4.624917
144App 4.660560 273Ap 4.662645 145App 4.662964
274Ap 4.697856 146App 4.699261 275Ap 4.716268
147App 4.735668 148App 4.737913 276Ap 4.745348
149App 4.780626 277Ap 4.793589 150App 4.807983
278Ap 4.808930 279Ap 4.833379 280Ap 4.872511
151App 4.874201 281Ap 4.896321 282Ap 4.942886
283Ap 4.947303 284Ap 5.004046 285Ap 5.019200
286Ap 5.038679 152App 5.061280 287Ap 5.065506
153App 5.077504 288Ap 5.085570 154App 5.092277
155App 5.093888 289Ap 5.100119 156App 5.107507
157App 5.110872 158App 5.126119 290Ap 5.126232
291Ap 5.140700 292Ap 5.155225 159App 5.168775
293Ap 5.174822 294Ap 5.214963 295Ap 5.222708
160App 5.228633 296Ap 5.240614 297Ap 5.258307
161App 5.271141 298Ap 5.274140 162App 5.274467
299Ap 5.281664 300Ap 5.289251 163App 5.292752
164App 5.299321 301Ap 5.337472 302Ap 5.353154
303Ap 5.403415 304Ap 5.440082 305Ap 5.473964
306Ap 5.479222 307Ap 5.544109 165App 5.576328
166App 5.586408 167App 5.601811 308Ap 5.606970
309Ap 5.613246 310Ap 5.629915 311Ap 5.652422
312Ap 5.715229 313Ap 5.804392 314Ap 5.823250
168App 5.834209 315Ap 5.895165 316Ap 5.924067
317Ap 5.964232 318Ap 5.999794 319Ap 6.052647
320Ap 6.155044 169App 6.195366 170App 6.211683
171App 6.220511 172App 6.248312 173App 6.257302
174App 6.283214 175App 6.308602 176App 6.310902
321Ap 6.318476 177App 6.320160 322Ap 6.374122
323Ap 6.379653 324Ap 6.397081 178App 6.416874
179App 6.433518 325Ap 6.436847 180App 6.438505
326Ap 6.447664 327Ap 6.458382 328Ap 6.492784
329Ap 6.512613 330Ap 6.535697 331Ap 6.624380
332Ap 6.649043 333Ap 6.688742 181App 6.815788
182App 6.818598 183App 6.822610 184App 6.838126
185App 6.841367 186App 6.846948 334Ap 6.850709
335Ap 6.864073 336Ap 6.908980 337Ap 7.047976
338Ap 7.057544 339Ap 7.064236 340Ap 7.160032
341Ap 7.162993 342Ap 7.176717 343Ap 7.189247
344Ap 7.200001 345Ap 7.215093 346Ap 7.494106
347Ap 7.520084 348Ap 7.568927 349Ap 8.115884
350Ap 9.216273 351Ap 9.362337 352Ap 9.417287
353Ap 11.744286 354Ap 11.928878 355Ap 12.378023
356Ap 12.643843 357Ap 12.876711 358Ap 13.357501
359Ap 13.479985 360Ap 13.566855 361Ap 13.643999
362Ap 14.014915 363Ap 14.195047 364Ap 15.121141
Final Occupation by Irrep:
Ap App
DOCC [ 48, 10 ]
@DF-RKS Final Energy: -885.36710062609677
=> Energetics <=
Nuclear Repulsion Energy = 1097.5234577499106763
One-Electron Energy = -3386.4952521929326394
Two-Electron Energy = 1494.1867558482117602
DFT Exchange-Correlation Energy = -90.5820620312862843
Empirical Dispersion Energy = 0.0000000000000000
VV10 Nonlocal Energy = 0.0000000000000000
Total Energy = -885.3671006260967715
Computation Completed
Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0]
Properties computed using the SCF density matrix
Nuclear Dipole Moment: [e a0]
X: -3.3129 Y: 5.6368 Z: 0.0000
Electronic Dipole Moment: [e a0]
X: 2.9548 Y: -5.0775 Z: 0.0000
Dipole Moment: [e a0]
X: -0.3581 Y: 0.5594 Z: 0.0000 Total: 0.6642
Dipole Moment: [D]
X: -0.9101 Y: 1.4218 Z: 0.0000 Total: 1.6881
*** tstop() called on ac0007 at Fri May 13 16:08:27 2022
Module time:
user time = 292.37 seconds = 4.87 minutes
system time = 16.72 seconds = 0.28 minutes
total time = 29 seconds = 0.48 minutes
Total time:
user time = 3533.26 seconds = 58.89 minutes
system time = 160.30 seconds = 2.67 minutes
total time = 308 seconds = 5.13 minutes
*** tstart() called on ac0007
*** at Fri May 13 16:08:27 2022
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
C -1.308228745575 -0.154838523847 0.000000000000 12.000000000000
C -0.719283939935 1.133209794303 0.000000000000 12.000000000000
C -0.566593353173 -1.328710843220 0.000000000000 12.000000000000
H -1.064037862321 -2.284047464331 0.000000000000 1.007825032230
C -1.497623433107 2.423017256012 0.000000000000 12.000000000000
C 0.698073011903 1.118779571968 0.000000000000 12.000000000000
C 1.457291072123 -0.039801111126 0.000000000000 12.000000000000
N -2.799707005308 -0.414246423650 0.000000000000 14.003074004430
C 0.808087948074 -1.254717925945 0.000000000000 12.000000000000
N 1.525187010335 2.374243080760 0.000000000000 14.003074004430
H 2.533353792387 0.014394420495 0.000000000000 1.007825032230
N 1.603840472803 -2.504564573738 0.000000000000 14.003074004430
O -3.580727919378 0.520178101491 0.000000000000 15.994914619570
O -3.142350192132 -1.584058607400 0.000000000000 15.994914619570
O 0.961244456037 3.454430857681 0.000000000000 15.994914619570
O 2.736780627439 2.231531523645 0.000000000000 15.994914619570
O 0.987994325896 -3.557169366556 0.000000000000 15.994914619570
O 2.818077281736 -2.390498679464 0.000000000000 15.994914619570
H -2.559299021639 2.246932448415 0.000000000000 1.007825032230
H -1.223418212315 3.020317033737 0.867424939098 1.007825032230
H -1.223418212315 3.020317033737 -0.867424939098 1.007825032230
Nuclear repulsion = 1097.523457749910676
==> Basis Set <==
Basis Set: CC-PVTZ
Blend: CC-PVTZ
Number of shells: 190
Number of basis function: 550
Number of Cartesian functions: 635
Spherical Harmonics?: true
Max angular momentum: 3
==> DFJKGrad: Density-Fitted SCF Gradients <==
Gradient: 1
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 38
Integrals threads: 38
Memory [MiB]: 100135
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-10
=> Auxiliary Basis Set <=
Basis Set: (CC-PVTZ AUX)
Blend: CC-PVTZ-JKFIT
Number of shells: 450
Number of basis function: 1414
Number of Cartesian functions: 1711
Spherical Harmonics?: true
Max angular momentum: 4
==> DFT Potential <==
=> Composite Functional: B3LYP <=
B3LYP Hyb-GGA Exchange-Correlation Functional
P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994)
Deriv = 1
GGA = TRUE
Meta = FALSE
Exchange Hybrid = TRUE
MP2 Hybrid = FALSE
=> Exchange Functionals <=
0.0800 Slater exchange
0.7200 Becke 88
=> Exact (HF) Exchange <=
0.2000 HF
=> Correlation Functionals <=
0.1900 Vosko, Wilk & Nusair (VWN5_RPA)
0.8100 Lee, Yang & Parr
=> Molecular Quadrature <=
Radial Scheme = TREUTLER
Pruning Scheme = FLAT
Nuclear Scheme = TREUTLER
BS radius alpha = 1
Pruning alpha = 1
Radial Points = 75
Spherical Points = 302
Total Points = 467599
Total Blocks = 3496
Max Points = 256
Max Functions = 415
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 0.000231126849 0.000188571214 0.000000000000
2 -0.000133526466 0.000013436677 0.000000000000
3 -0.000310212038 -0.000308774675 0.000000000000
4 -0.000235867551 -0.000425555839 0.000000000000
5 0.000246148243 0.000682860117 0.000000000000
6 -0.000305956365 -0.000232447336 0.000000000000
7 0.000438020900 0.000118437002 0.000000000000
8 -0.000007294453 0.000155710583 0.000000000000
9 0.000042251983 -0.000030284442 0.000000000000
10 -0.000313736285 0.000116579296 0.000000000000
11 0.000477534952 -0.000021227434 0.000000000000
12 -0.000183224656 0.000469530023 0.000000000000
13 -0.000679573376 0.000957208852 0.000000000000
14 -0.000283319791 -0.001237203944 0.000000000000
15 -0.000511171463 0.001091719455 0.000000000000
16 0.001393219329 -0.000272052006 0.000000000000
17 -0.000634485323 -0.001169946339 0.000000000000
18 0.001262434233 -0.000018517209 0.000000000000
19 -0.000410923781 -0.000001426052 0.000000000000
20 -0.000063083984 -0.000008357751 -0.000051273117
21 -0.000063083984 -0.000008357751 0.000051273117
*** tstop() called on ac0007 at Fri May 13 16:08:41 2022
Module time:
user time = 207.60 seconds = 3.46 minutes
system time = 2.67 seconds = 0.04 minutes
total time = 14 seconds = 0.23 minutes
Total time:
user time = 3740.86 seconds = 62.35 minutes
system time = 162.97 seconds = 2.72 minutes
total time = 322 seconds = 5.37 minutes
-----------------------------------------
OPTKING 2.0: for geometry optimizations
- R.A. King, Bethel University
-----------------------------------------
dynamic level = 0
conv_max_force = 3.00e-04
conv_rms_force = 0.00e+00
conv_max_DE = 1.00e-06
conv_max_disp = 1.20e-03
conv_rms_disp = 0.00e+00
SD Hessian = 1.00e+00
scale_connectivity = 1.30e+00
interfragment_scale_connectivity = 1.80e+00
fragment_mode = single
interfragment_mode = fixed
intcos_generate_exit = false
print_params = true
print_lvl = 1
ensure_bt_convergence = false
rfo_follow_root = false
rfo_root = 0
rfo_normalization_max = 1.00e+02
rsrfo_alpha_max = 1.000e+08
step_type = RFO
opt. coordinates = Cartesian
linesearch_static_N = 8
linesearch_static_min = 1.000e-03
linesearch_static_max = 1.000e-01
consecutive_backsteps = 0
intrafragment_H = Lindh
interfragment_H = Default
H_update = BFGS
H_update_use_last = 2
freeze_intrafragment = false
intrafragment_step_limit= 1.00e+00
interfragment_step_limit= 5.00e-01
add_auxiliary_bonds = true
H_guess_every = false
auxiliary_bond_factor = 2.50e+00
H_update_limit = true
H_update_limit_scale = 5.00e-01
H_update_limit_max = 1.00e+00
H_update_den_tol = 1.00e-07
interfragment_distance_inverse= false
write_final_step_geometry= false
maximum_H_bond_distance= 4.30e+00
read_cartesian_H = false
fb_fragments = false
fb_fragments_only = false
frozen_distance:
frozen_bend:
frozen_dihedral:
frozen_cartesian:
fixed_distance:
fixed_bend:
fixed_dihedral:
print_trajectory_xyz_file = false
Previous internal coordinate definitions found.
---Fragment 1 Geometry and Gradient---
C -2.4721940386 -0.2926024037 0.0000000000
C -1.3592496529 2.1414561539 0.0000000000
C -1.0707062620 -2.5108995936 0.0000000000
H -2.0107401469 -4.3162241651 0.0000000000
C -2.8300981276 4.5788390111 0.0000000000
C 1.3191668081 2.1141869858 0.0000000000
C 2.7538810114 -0.0752131995 0.0000000000
N -5.2906794716 -0.7828122891 0.0000000000
C 1.5270649071 -2.3710732447 0.0000000000
N 2.8821857396 4.4866691779 0.0000000000
H 4.7873448465 0.0272015125 0.0000000000
N 3.0308192425 -4.7329411079 0.0000000000
O -6.7665950974 0.9829941483 0.0000000000
O -5.9381812534 -2.9934369347 0.0000000000
O 1.8164887615 6.5279282403 0.0000000000
O 5.1717658513 4.2169834200 0.0000000000
O 1.8670386894 -6.7220758847 0.0000000000
O 5.3253942629 -4.5173878075 0.0000000000
H -4.8363742240 4.2460869499 0.0000000000
H -2.3119253582 5.7075720058 1.6391955693
H -2.3119253582 5.7075720058 -1.6391955693
0.0002311268 0.0001885712 0.0000000000
-0.0001335265 0.0000134367 0.0000000000
-0.0003102120 -0.0003087747 0.0000000000
-0.0002358676 -0.0004255558 0.0000000000
0.0002461482 0.0006828601 0.0000000000
-0.0003059564 -0.0002324473 0.0000000000
0.0004380209 0.0001184370 0.0000000000
-0.0000072945 0.0001557106 0.0000000000
0.0000422520 -0.0000302844 0.0000000000
-0.0003137363 0.0001165793 0.0000000000
0.0004775350 -0.0000212274 0.0000000000
-0.0001832247 0.0004695300 0.0000000000
-0.0006795734 0.0009572089 0.0000000000
-0.0002833198 -0.0012372039 0.0000000000
-0.0005111715 0.0010917195 0.0000000000
0.0013932193 -0.0002720520 0.0000000000
-0.0006344853 -0.0011699463 0.0000000000
0.0012624342 -0.0000185172 0.0000000000
-0.0004109238 -0.0000014261 0.0000000000
-0.0000630840 -0.0000083578 -0.0000512731
-0.0000630840 -0.0000083578 0.0000512731
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,X) = -2.472194 -1.308229
R(1,Y) = -0.292602 -0.154839
R(1,Z) = 0.000000 0.000000
R(2,X) = -1.359250 -0.719284
R(2,Y) = 2.141456 1.133210
R(2,Z) = 0.000000 0.000000
R(3,X) = -1.070706 -0.566593
R(3,Y) = -2.510900 -1.328711
R(3,Z) = 0.000000 0.000000
R(4,X) = -2.010740 -1.064038
R(4,Y) = -4.316224 -2.284047
R(4,Z) = 0.000000 0.000000
R(5,X) = -2.830098 -1.497623
R(5,Y) = 4.578839 2.423017
R(5,Z) = 0.000000 0.000000
R(6,X) = 1.319167 0.698073
R(6,Y) = 2.114187 1.118780
R(6,Z) = 0.000000 0.000000
R(7,X) = 2.753881 1.457291
R(7,Y) = -0.075213 -0.039801
R(7,Z) = 0.000000 0.000000
R(8,X) = -5.290679 -2.799707
R(8,Y) = -0.782812 -0.414246
R(8,Z) = 0.000000 0.000000
R(9,X) = 1.527065 0.808088
R(9,Y) = -2.371073 -1.254718
R(9,Z) = 0.000000 0.000000
R(10,X) = 2.882186 1.525187
R(10,Y) = 4.486669 2.374243
R(10,Z) = 0.000000 0.000000
R(11,X) = 4.787345 2.533354
R(11,Y) = 0.027202 0.014394
R(11,Z) = 0.000000 0.000000
R(12,X) = 3.030819 1.603840
R(12,Y) = -4.732941 -2.504565
R(12,Z) = 0.000000 0.000000
R(13,X) = -6.766595 -3.580728
R(13,Y) = 0.982994 0.520178
R(13,Z) = 0.000000 0.000000
R(14,X) = -5.938181 -3.142350
R(14,Y) = -2.993437 -1.584059
R(14,Z) = 0.000000 0.000000
R(15,X) = 1.816489 0.961244
R(15,Y) = 6.527928 3.454431
R(15,Z) = 0.000000 0.000000
R(16,X) = 5.171766 2.736781
R(16,Y) = 4.216983 2.231532
R(16,Z) = 0.000000 0.000000
R(17,X) = 1.867039 0.987994
R(17,Y) = -6.722076 -3.557169
R(17,Z) = 0.000000 0.000000
R(18,X) = 5.325394 2.818077
R(18,Y) = -4.517388 -2.390499
R(18,Z) = 0.000000 0.000000
R(19,X) = -4.836374 -2.559299
R(19,Y) = 4.246087 2.246932
R(19,Z) = 0.000000 0.000000
R(20,X) = -2.311925 -1.223418
R(20,Y) = 5.707572 3.020317
R(20,Z) = 1.639196 0.867425
R(21,X) = -2.311925 -1.223418
R(21,Y) = 5.707572 3.020317
R(21,Z) = -1.639196 -0.867425
Current energy : -885.3671006261
Energy change for the previous step:
Projected : -0.0058468621
Actual : 0.0000082343
Performing BFGS update.
Previous computed or guess Hessian on step 1.
Steps to be used in Hessian update: 6 5
Taking RFO optimization step.
Going to follow RFO solution 1.
Using RFO vector 1.
Norm of target step-size 0.43485
Projected energy change by RFO approximation: -0.0074318872
Back-transformation to cartesian coordinates...
Successfully converged to displaced geometry.
--- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG ---
---------------------------------------------------------------------------
Coordinate Previous Force Change New
---------- -------- ------ ------ ------
1 R(1,X) = -1.308229 -0.001904 0.030592 -1.277637
2 R(1,Y) = -0.154839 -0.001554 -0.045659 -0.200498
3 R(1,Z) = 0.000000 0.000000 0.000000 0.000000
4 R(2,X) = -0.719284 0.001100 0.021059 -0.698225
5 R(2,Y) = 1.133210 -0.000111 -0.042201 1.091009
6 R(2,Z) = 0.000000 0.000000 0.000000 0.000000
7 R(3,X) = -0.566593 0.002556 0.038450 -0.528143
8 R(3,Y) = -1.328711 0.002544 -0.039872 -1.368583
9 R(3,Z) = 0.000000 0.000000 0.000000 0.000000
10 R(4,X) = -1.064038 0.001943 0.045526 -1.018511
11 R(4,Y) = -2.284047 0.003506 -0.043107 -2.327155
12 R(4,Z) = 0.000000 0.000000 0.000000 0.000000
13 R(5,X) = -1.497623 -0.002028 0.013702 -1.483922
14 R(5,Y) = 2.423017 -0.005626 -0.047671 2.375347
15 R(5,Z) = 0.000000 0.000000 0.000000 0.000000
16 R(6,X) = 0.698073 0.002521 0.020147 0.718220
17 R(6,Y) = 1.118780 0.001915 -0.032317 1.086462
18 R(6,Z) = 0.000000 0.000000 0.000000 0.000000
19 R(7,X) = 1.457291 -0.003609 0.028446 1.485737
20 R(7,Y) = -0.039801 -0.000976 -0.026011 -0.065812
21 R(7,Z) = 0.000000 0.000000 0.000000 0.000000
22 R(8,X) = -2.799707 0.000060 0.033204 -2.766503
23 R(8,Y) = -0.414246 -0.001283 -0.055896 -0.470142
24 R(8,Z) = 0.000000 0.000000 0.000000 0.000000
25 R(9,X) = 0.808088 -0.000348 0.037213 0.845301
26 R(9,Y) = -1.254718 0.000250 -0.029881 -1.284598
27 R(9,Z) = 0.000000 0.000000 0.000000 0.000000
28 R(10,X) = 1.525187 0.002585 0.008602 1.533789
29 R(10,Y) = 2.374243 -0.000960 -0.025545 2.348698
30 R(10,Z) = 0.000000 0.000000 0.000000 0.000000
31 R(11,X) = 2.533354 -0.003934 0.027687 2.561040
32 R(11,Y) = 0.014394 0.000175 -0.018240 -0.003846
33 R(11,Z) = 0.000000 0.000000 0.000000 0.000000
34 R(12,X) = 1.603840 0.001510 0.045527 1.649368
35 R(12,Y) = -2.504565 -0.003868 -0.023385 -2.527949
36 R(12,Z) = 0.000000 0.000000 0.000000 0.000000
37 R(13,X) = -3.580728 0.005599 0.027249 -3.553479
38 R(13,Y) = 0.520178 -0.007886 -0.061947 0.458231
39 R(13,Z) = 0.000000 0.000000 0.000000 0.000000
40 R(14,X) = -3.142350 0.002334 0.041711 -3.100639
41 R(14,Y) = -1.584059 0.010193 -0.057529 -1.641588
42 R(14,Z) = 0.000000 0.000000 0.000000 0.000000
43 R(15,X) = 0.961244 0.004211 -0.001740 0.959504
44 R(15,Y) = 3.454431 -0.008994 -0.031547 3.422884
45 R(15,Z) = 0.000000 0.000000 0.000000 0.000000
46 R(16,X) = 2.736781 -0.011478 0.009309 2.746089
47 R(16,Y) = 2.231532 0.002241 -0.014101 2.217430
48 R(16,Z) = 0.000000 0.000000 0.000000 0.000000
49 R(17,X) = 0.987994 0.005227 0.053357 1.041351
50 R(17,Y) = -3.557169 0.009639 -0.027020 -3.584189
51 R(17,Z) = 0.000000 0.000000 0.000000 0.000000
52 R(18,X) = 2.818077 -0.010401 0.043974 2.862051
53 R(18,Y) = -2.390499 0.000153 -0.014503 -2.405001
54 R(18,Z) = 0.000000 0.000000 0.000000 0.000000
55 R(19,X) = -2.559299 0.003385 0.015038 -2.544261
56 R(19,Y) = 2.246932 0.000012 -0.054417 2.192515
57 R(19,Z) = 0.000000 0.000000 0.000000 0.000000
58 R(20,X) = -1.223418 0.000520 0.010732 -1.212686
59 R(20,Y) = 3.020317 0.000069 -0.046420 2.973897
60 R(20,Z) = 0.867425 0.000422 0.000365 0.867790
61 R(21,X) = -1.223418 0.000520 0.010732 -1.212686
62 R(21,Y) = 3.020317 0.000069 -0.046420 2.973897
63 R(21,Z) = -0.867425 -0.000422 -0.000365 -0.867790
---------------------------------------------------------------------------
Successfully symmetrized geometry.
==> Convergence Check <==
Measures of convergence in internal coordinates in au.
Criteria marked as inactive (o), active & met (*), and active & unmet ( ).
---------------------------------------------------------------------------------------------
Step Total Energy Delta E MAX Force RMS Force MAX Disp RMS Disp
---------------------------------------------------------------------------------------------
Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o
---------------------------------------------------------------------------------------------
7 -885.36710063 8.23e-06 1.39e-03 4.37e-04 o 1.17e-01 5.48e-02 o ~
---------------------------------------------------------------------------------------------
Writing optimization data to binary file.
Structure for next step:
Cartesian Geometry (in Angstrom)
C -1.2776371699 -0.2004975959 0.0000000000
C -0.6982246264 1.0910085875 0.0000000000
C -0.5281431751 -1.3685831617 0.0000000000
H -1.0185114269 -2.3271548130 0.0000000000
C -1.4839217397 2.3753466925 0.0000000000
C 0.7182200097 1.0864624479 0.0000000000
C 1.4857374626 -0.0658122838 0.0000000000
N -2.7665034940 -0.4701423362 0.0000000000
C 0.8453006524 -1.2845984262 0.0000000000
N 1.5337892583 2.3486976731 0.0000000000
H 2.5610404643 -0.0038455599 0.0000000000
N 1.6493679442 -2.5279492768 0.0000000000
O -3.5534791873 0.4582311675 0.0000000000
O -3.1006394564 -1.6415879629 0.0000000000
O 0.9595041117 3.4228840738 0.0000000000
O 2.7460893817 2.2174304290 0.0000000000
O 1.0413510772 -3.5841892164 0.0000000000
O 2.8620508708 -2.4050012766 0.0000000000
H -2.5442611451 2.1925154987 0.0000000000
H -1.2126859334 2.9738973023 0.8677903051
H -1.2126859334 2.9738973023 -0.8677903051
--------------------------
OPTKING Finished Execution
--------------------------
Structure for next step:
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
C -1.305783251593 -0.164611600607 0.000000000000
C -0.726370705743 1.126894587868 0.000000000000
C -0.556289253849 -1.332697171060 0.000000000000
H -1.046657507514 -2.291268826153 0.000000000000
C -1.512067822198 2.411232697860 0.000000000000
C 0.690073935870 1.122348448236 0.000000000000
C 1.457591391804 -0.029926288002 0.000000000000
N -2.794649581470 -0.434256341982 0.000000000000
C 0.817154579058 -1.248712435210 0.000000000000
N 1.505643187708 2.384583678325 0.000000000000
H 2.532894397739 0.032040436094 0.000000000000
N 1.621221874025 -2.492063290700 0.000000000000
O -3.581625277911 0.494117165330 0.000000000000
O -3.128785545237 -1.605701973273 0.000000000000
O 0.931358038857 3.458770083239 0.000000000000
O 2.717943315847 2.253316433702 0.000000000000
O 1.013205004629 -3.548303234432 0.000000000000
O 2.833904805381 -2.369115290007 0.000000000000
H -2.572407231743 2.228401503364 0.000000000000
H -1.240832014785 3.009783310014 0.867790308494
H -1.240832014785 3.009783310014 -0.867790308494
gradient() will perform analytic gradient computation.
*** tstart() called on ac0007
*** at Fri May 13 16:08:41 2022
=> Loading Basis Set <=
Name: CC-PVTZ
Role: ORBITAL
Keyword: BASIS
atoms 1-3, 5-7, 9 entry C line 186 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz.gbs
atoms 4, 11, 19-21 entry H line 23 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz.gbs
atoms 8, 10, 12 entry N line 224 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz.gbs
atoms 13-18 entry O line 262 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz.gbs
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RKS Reference
38 Threads, 133514 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
C -1.305783251593 -0.164611600607 0.000000000000 12.000000000000
C -0.726370705743 1.126894587868 0.000000000000 12.000000000000
C -0.556289253849 -1.332697171060 0.000000000000 12.000000000000
H -1.046657507514 -2.291268826153 0.000000000000 1.007825032230
C -1.512067822198 2.411232697860 0.000000000000 12.000000000000
C 0.690073935870 1.122348448236 0.000000000000 12.000000000000
C 1.457591391804 -0.029926288002 0.000000000000 12.000000000000
N -2.794649581470 -0.434256341982 0.000000000000 14.003074004430
C 0.817154579058 -1.248712435210 0.000000000000 12.000000000000
N 1.505643187708 2.384583678325 0.000000000000 14.003074004430
H 2.532894397739 0.032040436094 0.000000000000 1.007825032230
N 1.621221874025 -2.492063290700 0.000000000000 14.003074004430
O -3.581625277911 0.494117165330 0.000000000000 15.994914619570
O -3.128785545237 -1.605701973273 0.000000000000 15.994914619570
O 0.931358038857 3.458770083239 0.000000000000 15.994914619570
O 2.717943315847 2.253316433702 0.000000000000 15.994914619570
O 1.013205004629 -3.548303234432 0.000000000000 15.994914619570
O 2.833904805381 -2.369115290007 0.000000000000 15.994914619570
H -2.572407231743 2.228401503364 0.000000000000 1.007825032230
H -1.240832014785 3.009783310014 0.867790308494 1.007825032230
H -1.240832014785 3.009783310014 -0.867790308494 1.007825032230
Running in cs symmetry.
Rotational constants: A = 0.01815 B = 0.01769 C = 0.00898 [cm^-1]
Rotational constants: A = 544.27049 B = 530.46085 C = 269.07268 [MHz]
Nuclear repulsion = 1098.165307495742127
Charge = 0
Multiplicity = 1
Electrons = 116
Nalpha = 58
Nbeta = 58
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is READ.
Energy threshold = 1.00e-06
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: CC-PVTZ
Blend: CC-PVTZ
Number of shells: 190
Number of basis function: 550
Number of Cartesian functions: 635
Spherical Harmonics?: true
Max angular momentum: 3
==> DFT Potential <==
=> Composite Functional: B3LYP <=
B3LYP Hyb-GGA Exchange-Correlation Functional
P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994)
Deriv = 1
GGA = TRUE
Meta = FALSE
Exchange Hybrid = TRUE
MP2 Hybrid = FALSE
=> Exchange Functionals <=
0.0800 Slater exchange
0.7200 Becke 88
=> Exact (HF) Exchange <=
0.2000 HF
=> Correlation Functionals <=
0.1900 Vosko, Wilk & Nusair (VWN5_RPA)
0.8100 Lee, Yang & Parr
=> Molecular Quadrature <=
Radial Scheme = TREUTLER
Pruning Scheme = FLAT
Nuclear Scheme = TREUTLER
BS radius alpha = 1
Pruning alpha = 1
Radial Points = 75
Spherical Points = 302
Total Points = 467603
Total Blocks = 3498
Max Points = 256
Max Functions = 415
=> Loading Basis Set <=
Name: (CC-PVTZ AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1-3, 5-7, 9 entry C line 125 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz-jkfit.gbs
atoms 4, 11, 19-21 entry H line 51 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz-jkfit.gbs
atoms 8, 10, 12 entry N line 177 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz-jkfit.gbs
atoms 13-18 entry O line 229 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz-jkfit.gbs
=> Loading Basis Set <=
Name: CC-PVTZ
Role: ORBITAL
Keyword: BASIS
atoms 1-3, 5-7, 9 entry C line 186 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz.gbs
atoms 4, 11, 19-21 entry H line 23 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz.gbs
atoms 8, 10, 12 entry N line 224 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz.gbs
atoms 13-18 entry O line 262 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz.gbs
Reading orbitals from file 180, no projection.
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A' 364 364 0 0 0 0
A" 186 186 0 0 0 0
-------------------------------------------------------
Total 550 550 58 58 58 0
-------------------------------------------------------
==> Integral Setup <==
DFHelper Memory: AOs need 2.597 GiB; user supplied 94.087 GiB. Using in-core AOs.
==> MemDFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 38
Memory [MiB]: 96344
Algorithm: Disk
Schwarz Cutoff: 1E-12
Mask sparsity (%): 23.5696
Fitting Condition: 1E-10
=> Auxiliary Basis Set <=
Basis Set: (CC-PVTZ AUX)
Blend: CC-PVTZ-JKFIT
Number of shells: 450
Number of basis function: 1414
Number of Cartesian functions: 1711
Spherical Harmonics?: true
Max angular momentum: 4
Cached 100.0% of DFT collocation blocks in 3.702 [GiB].
Minimum eigenvalue in the overlap matrix is 3.0276562571E-05.
Using Symmetric Orthogonalization.
SCF Guess: Orbitals guess was supplied from a previous computation.
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RKS iter 0: -885.37123348443492 -8.85371e+02 1.25786e-04
@DF-RKS iter 1: -885.36709794636340 4.13554e-03 1.19026e-05 DIIS
@DF-RKS iter 2: -885.36706177130577 3.61751e-05 2.68290e-05 DIIS
@DF-RKS iter 3: -885.36710710075295 -4.53294e-05 5.06720e-06 DIIS
@DF-RKS iter 4: -885.36710796977275 -8.69020e-07 3.37954e-06 DIIS
@DF-RKS iter 5: -885.36710864519773 -6.75425e-07 7.40776e-07 DIIS
@DF-RKS iter 6: -885.36710866816554 -2.29678e-08 4.36111e-07 DIIS
@DF-RKS iter 7: -885.36710867889542 -1.07299e-08 1.40226e-07 DIIS
@DF-RKS iter 8: -885.36710868003752 -1.14210e-09 4.06669e-08 DIIS
@DF-RKS iter 9: -885.36710868012801 -9.04947e-11 1.10584e-08 DIIS
@DF-RKS iter 10: -885.36710868013483 -6.82121e-12 3.87246e-09 DIIS
Energy and wave function converged.
==> Post-Iterations <==
Orbital Energies [Eh]
---------------------
Doubly Occupied:
1Ap -19.197462 2Ap -19.196376 3Ap -19.195273
4Ap -19.194142 5Ap -19.194117 6Ap -19.193724
7Ap -14.596093 8Ap -14.593345 9Ap -14.590860
10Ap -10.297357 11Ap -10.294920 12Ap -10.288307
13Ap -10.287417 14Ap -10.258625 15Ap -10.258472
16Ap -10.202311 17Ap -1.273362 18Ap -1.270378
19Ap -1.268351 20Ap -1.098248 21Ap -1.096035
22Ap -1.095646 23Ap -0.960203 24Ap -0.877756
25Ap -0.871284 26Ap -0.793824 27Ap -0.760124
28Ap -0.748659 29Ap -0.707528 30Ap -0.634350
31Ap -0.630604 32Ap -0.602954 1App -0.580054
33Ap -0.576825 2App -0.575285 3App -0.573550
34Ap -0.572501 35Ap -0.564946 36Ap -0.550354
37Ap -0.546634 38Ap -0.528805 39Ap -0.526064
4App -0.469017 40Ap -0.456607 41Ap -0.441607
42Ap -0.430860 5App -0.429468 43Ap -0.360034
6App -0.355667 7App -0.351545 8App -0.350228
44Ap -0.346437 45Ap -0.342713 9App -0.337490
46Ap -0.334020 47Ap -0.331502 10App -0.329108
48Ap -0.321322
Virtual:
11App -0.136630 12App -0.133521 13App -0.114007
14App -0.041904 15App -0.037696 49Ap 0.025227
50Ap 0.038134 51Ap 0.070918 52Ap 0.075188
16App 0.078115 53Ap 0.099711 54Ap 0.114792
17App 0.120509 55Ap 0.125410 56Ap 0.137248
57Ap 0.164389 58Ap 0.166676 59Ap 0.177403
18App 0.208323 60Ap 0.214693 61Ap 0.231204
19App 0.234233 62Ap 0.244755 63Ap 0.248522
64Ap 0.260588 65Ap 0.270520 20App 0.275935
66Ap 0.287753 67Ap 0.298929 21App 0.300634
68Ap 0.305469 69Ap 0.311896 70Ap 0.313887
71Ap 0.336541 72Ap 0.342476 22App 0.346297
73Ap 0.349533 23App 0.367012 74Ap 0.369970
75Ap 0.382025 24App 0.401971 76Ap 0.412711
77Ap 0.423017 25App 0.432382 78Ap 0.432740
79Ap 0.441006 80Ap 0.447981 26App 0.453608
81Ap 0.457090 82Ap 0.462895 83Ap 0.474764
84Ap 0.489454 27App 0.506465 85Ap 0.509406
86Ap 0.521567 28App 0.522148 87Ap 0.535324
29App 0.535350 88Ap 0.548177 30App 0.568470
89Ap 0.574949 90Ap 0.599152 91Ap 0.606522
31App 0.613063 32App 0.617225 92Ap 0.628275
93Ap 0.637388 33App 0.638786 34App 0.643958
94Ap 0.645963 95Ap 0.648017 35App 0.665438
96Ap 0.667845 97Ap 0.680016 36App 0.690738
98Ap 0.700000 99Ap 0.715505 37App 0.716959
38App 0.728286 100Ap 0.729248 101Ap 0.741468
102Ap 0.756292 39App 0.759615 40App 0.771265
103Ap 0.792706 104Ap 0.801242 105Ap 0.814172
106Ap 0.822788 41App 0.844927 107Ap 0.859877
108Ap 0.863691 109Ap 0.879058 110Ap 0.896387
42App 0.901088 111Ap 0.918773 43App 0.927293
112Ap 0.927331 44App 0.931535 113Ap 0.939582
114Ap 0.950861 45App 0.969421 115Ap 0.974430
116Ap 0.997097 46App 1.001528 117Ap 1.005961
118Ap 1.018190 47App 1.031265 119Ap 1.034437
48App 1.053342 49App 1.054219 50App 1.073900
120Ap 1.081912 121Ap 1.104183 122Ap 1.111945
51App 1.148225 123Ap 1.159482 52App 1.162978
124Ap 1.176102 125Ap 1.210740 126Ap 1.233991
53App 1.235302 127Ap 1.242187 128Ap 1.268421
54App 1.282168 129Ap 1.289588 55App 1.293774
56App 1.310740 130Ap 1.322998 131Ap 1.345051
132Ap 1.375422 57App 1.390855 133Ap 1.396712
58App 1.406482 134Ap 1.412614 135Ap 1.415966
136Ap 1.454050 137Ap 1.468048 138Ap 1.475123
59App 1.479712 139Ap 1.484564 60App 1.485341
140Ap 1.493322 61App 1.504325 141Ap 1.515751
142Ap 1.518362 62App 1.529504 143Ap 1.538230
144Ap 1.553366 145Ap 1.571603 146Ap 1.588635
147Ap 1.597201 63App 1.613490 64App 1.633934
65App 1.642463 148Ap 1.647504 149Ap 1.660422
150Ap 1.691270 66App 1.697954 151Ap 1.700759
152Ap 1.701601 153Ap 1.745168 154Ap 1.768447
155Ap 1.788856 156Ap 1.790450 157Ap 1.824630
158Ap 1.837704 159Ap 1.880882 67App 1.904929
160Ap 1.914142 68App 1.953659 161Ap 1.967344
69App 1.982194 162Ap 1.990264 70App 1.997738
163Ap 2.041755 71App 2.066873 164Ap 2.078632
72App 2.078641 73App 2.117274 165Ap 2.125922
74App 2.140397 75App 2.155455 166Ap 2.171861
167Ap 2.185167 168Ap 2.196260 169Ap 2.207452
76App 2.207795 170Ap 2.229094 77App 2.235118
171Ap 2.241528 172Ap 2.247456 173Ap 2.264945
174Ap 2.288187 175Ap 2.301754 78App 2.310439
176Ap 2.313540 177Ap 2.333193 178Ap 2.347474
179Ap 2.387755 180Ap 2.409492 79App 2.413376
80App 2.413864 81App 2.458228 181Ap 2.458301
182Ap 2.469655 183Ap 2.477182 184Ap 2.506520
82App 2.544105 185Ap 2.556854 83App 2.617917
186Ap 2.629686 187Ap 2.637964 84App 2.643517
85App 2.663184 188Ap 2.665239 86App 2.686089
189Ap 2.686792 87App 2.726525 190Ap 2.727474
88App 2.736985 191Ap 2.758949 192Ap 2.776595
89App 2.780471 90App 2.804798 193Ap 2.826840
91App 2.839427 194Ap 2.850473 195Ap 2.863915
196Ap 2.865774 92App 2.866124 93App 2.878956
94App 2.887155 197Ap 2.891591 95App 2.910371
198Ap 2.922527 96App 2.925627 199Ap 2.935559
200Ap 2.948514 201Ap 2.981690 97App 2.981716
202Ap 2.991545 203Ap 3.006204 204Ap 3.006761
98App 3.015802 205Ap 3.036158 99App 3.047592
206Ap 3.052803 100App 3.085603 207Ap 3.093877
208Ap 3.101970 101App 3.121674 209Ap 3.135173
210Ap 3.153745 102App 3.160820 103App 3.165543
211Ap 3.175250 212Ap 3.241867 104App 3.248723
213Ap 3.263596 105App 3.291535 214Ap 3.296827
106App 3.315360 215Ap 3.319325 216Ap 3.324394
107App 3.342250 217Ap 3.364223 218Ap 3.369179
108App 3.371184 219Ap 3.390146 220Ap 3.414011
221Ap 3.416601 109App 3.431363 222Ap 3.449541
110App 3.450777 111App 3.469083 112App 3.479631
223Ap 3.504509 224Ap 3.520518 113App 3.564892
225Ap 3.581749 226Ap 3.598865 114App 3.601336
227Ap 3.604517 115App 3.611035 116App 3.623608
117App 3.640003 228Ap 3.665419 118App 3.668381
119App 3.684445 229Ap 3.706038 230Ap 3.730145
120App 3.743143 121App 3.746341 231Ap 3.764844
232Ap 3.786488 233Ap 3.800390 234Ap 3.816954
122App 3.819699 235Ap 3.836505 236Ap 3.848961
237Ap 3.868854 238Ap 3.876191 239Ap 3.885937
123App 3.898568 240Ap 3.899981 124App 3.934660
241Ap 3.937619 125App 3.949710 242Ap 3.969429
126App 3.978307 243Ap 3.980068 127App 3.999136
128App 4.006334 244Ap 4.006846 245Ap 4.015984
129App 4.026437 246Ap 4.028495 247Ap 4.036896
248Ap 4.066586 249Ap 4.083951 130App 4.087227
131App 4.110699 250Ap 4.117903 132App 4.124518
251Ap 4.128606 133App 4.140594 252Ap 4.157760
253Ap 4.172245 254Ap 4.200793 134App 4.204751
255Ap 4.219469 256Ap 4.223489 257Ap 4.231536
135App 4.231787 136App 4.258159 258Ap 4.258565
259Ap 4.284213 137App 4.284993 260Ap 4.315077
138App 4.357852 261Ap 4.375182 262Ap 4.391232
139App 4.403884 263Ap 4.442521 140App 4.457438
264Ap 4.467915 265Ap 4.480320 266Ap 4.503520
141App 4.531584 267Ap 4.564184 268Ap 4.573321
269Ap 4.580094 270Ap 4.587917 142App 4.596278
271Ap 4.605482 272Ap 4.606462 143App 4.626870
144App 4.660506 145App 4.662671 273Ap 4.664027
146App 4.699555 274Ap 4.699600 275Ap 4.718355
147App 4.735966 148App 4.738007 276Ap 4.748070
149App 4.780923 277Ap 4.794116 150App 4.808072
278Ap 4.809977 279Ap 4.834278 280Ap 4.873859
151App 4.875553 281Ap 4.897990 282Ap 4.944363
283Ap 4.947964 284Ap 5.005757 285Ap 5.020362
286Ap 5.039067 152App 5.062203 287Ap 5.066011
153App 5.077546 288Ap 5.085539 154App 5.092351
155App 5.094005 289Ap 5.100432 156App 5.107733
157App 5.111016 158App 5.126913 290Ap 5.127136
291Ap 5.141771 292Ap 5.156095 159App 5.170652
293Ap 5.175614 294Ap 5.215723 295Ap 5.224347
160App 5.230640 296Ap 5.241663 297Ap 5.258895
161App 5.271646 298Ap 5.274942 162App 5.275795
299Ap 5.282169 300Ap 5.289428 163App 5.293549
164App 5.300625 301Ap 5.338833 302Ap 5.354867
303Ap 5.404747 304Ap 5.440459 305Ap 5.475746
306Ap 5.481017 307Ap 5.546369 165App 5.577899
166App 5.587894 167App 5.603558 308Ap 5.609213
309Ap 5.614830 310Ap 5.631845 311Ap 5.654552
312Ap 5.718117 313Ap 5.806141 314Ap 5.826447
168App 5.834549 315Ap 5.897237 316Ap 5.925941
317Ap 5.967801 318Ap 6.002475 319Ap 6.055378
320Ap 6.158074 169App 6.195806 170App 6.212259
171App 6.221065 172App 6.248828 173App 6.257966
174App 6.285019 175App 6.310918 176App 6.313376
321Ap 6.319233 177App 6.322103 322Ap 6.377459
323Ap 6.380376 324Ap 6.398133 178App 6.419220
179App 6.435764 325Ap 6.438539 180App 6.440826
326Ap 6.449380 327Ap 6.460221 328Ap 6.494980
329Ap 6.514565 330Ap 6.539130 331Ap 6.626244
332Ap 6.650812 333Ap 6.690524 181App 6.816954
182App 6.819596 183App 6.823614 184App 6.839578
185App 6.842440 186App 6.848413 334Ap 6.853716
335Ap 6.866882 336Ap 6.911689 337Ap 7.049441
338Ap 7.058695 339Ap 7.065702 340Ap 7.161653
341Ap 7.164286 342Ap 7.177831 343Ap 7.190016
344Ap 7.201830 345Ap 7.216845 346Ap 7.497751
347Ap 7.523552 348Ap 7.573189 349Ap 8.121746
350Ap 9.223023 351Ap 9.369160 352Ap 9.426418
353Ap 11.763531 354Ap 11.951062 355Ap 12.397628
356Ap 12.663443 357Ap 12.892541 358Ap 13.377552
359Ap 13.495500 360Ap 13.588877 361Ap 13.665691
362Ap 14.034959 363Ap 14.202225 364Ap 15.141105
Final Occupation by Irrep:
Ap App
DOCC [ 48, 10 ]
@DF-RKS Final Energy: -885.36710868013483
=> Energetics <=
Nuclear Repulsion Energy = 1098.1653074957421268
One-Electron Energy = -3387.7687402292749539
Two-Electron Energy = 1494.8250132085818223
DFT Exchange-Correlation Energy = -90.5886891551836584
Empirical Dispersion Energy = 0.0000000000000000
VV10 Nonlocal Energy = 0.0000000000000000
Total Energy = -885.3671086801346064
Computation Completed
Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0]
Properties computed using the SCF density matrix
Nuclear Dipole Moment: [e a0]
X: -3.3419 Y: 5.6095 Z: 0.0000
Electronic Dipole Moment: [e a0]
X: 2.9828 Y: -5.0547 Z: 0.0000
Dipole Moment: [e a0]
X: -0.3591 Y: 0.5548 Z: 0.0000 Total: 0.6608
Dipole Moment: [D]
X: -0.9127 Y: 1.4101 Z: 0.0000 Total: 1.6797
*** tstop() called on ac0007 at Fri May 13 16:09:10 2022
Module time:
user time = 291.14 seconds = 4.85 minutes
system time = 16.52 seconds = 0.28 minutes
total time = 29 seconds = 0.48 minutes
Total time:
user time = 4032.09 seconds = 67.20 minutes
system time = 179.52 seconds = 2.99 minutes
total time = 351 seconds = 5.85 minutes
*** tstart() called on ac0007
*** at Fri May 13 16:09:10 2022
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
C -1.305783251593 -0.164611600607 0.000000000000 12.000000000000
C -0.726370705743 1.126894587868 0.000000000000 12.000000000000
C -0.556289253849 -1.332697171060 0.000000000000 12.000000000000
H -1.046657507514 -2.291268826153 0.000000000000 1.007825032230
C -1.512067822198 2.411232697860 0.000000000000 12.000000000000
C 0.690073935870 1.122348448236 0.000000000000 12.000000000000
C 1.457591391804 -0.029926288002 0.000000000000 12.000000000000
N -2.794649581470 -0.434256341982 0.000000000000 14.003074004430
C 0.817154579058 -1.248712435210 0.000000000000 12.000000000000
N 1.505643187708 2.384583678325 0.000000000000 14.003074004430
H 2.532894397739 0.032040436094 0.000000000000 1.007825032230
N 1.621221874025 -2.492063290700 0.000000000000 14.003074004430
O -3.581625277911 0.494117165330 0.000000000000 15.994914619570
O -3.128785545237 -1.605701973273 0.000000000000 15.994914619570
O 0.931358038857 3.458770083239 0.000000000000 15.994914619570
O 2.717943315847 2.253316433702 0.000000000000 15.994914619570
O 1.013205004629 -3.548303234432 0.000000000000 15.994914619570
O 2.833904805381 -2.369115290007 0.000000000000 15.994914619570
H -2.572407231743 2.228401503364 0.000000000000 1.007825032230
H -1.240832014785 3.009783310014 0.867790308494 1.007825032230
H -1.240832014785 3.009783310014 -0.867790308494 1.007825032230
Nuclear repulsion = 1098.165307495742127
==> Basis Set <==
Basis Set: CC-PVTZ
Blend: CC-PVTZ
Number of shells: 190
Number of basis function: 550
Number of Cartesian functions: 635
Spherical Harmonics?: true
Max angular momentum: 3
==> DFJKGrad: Density-Fitted SCF Gradients <==
Gradient: 1
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 38
Integrals threads: 38
Memory [MiB]: 100135
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-10
=> Auxiliary Basis Set <=
Basis Set: (CC-PVTZ AUX)
Blend: CC-PVTZ-JKFIT
Number of shells: 450
Number of basis function: 1414
Number of Cartesian functions: 1711
Spherical Harmonics?: true
Max angular momentum: 4
==> DFT Potential <==
=> Composite Functional: B3LYP <=
B3LYP Hyb-GGA Exchange-Correlation Functional
P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994)
Deriv = 1
GGA = TRUE
Meta = FALSE
Exchange Hybrid = TRUE
MP2 Hybrid = FALSE
=> Exchange Functionals <=
0.0800 Slater exchange
0.7200 Becke 88
=> Exact (HF) Exchange <=
0.2000 HF
=> Correlation Functionals <=
0.1900 Vosko, Wilk & Nusair (VWN5_RPA)
0.8100 Lee, Yang & Parr
=> Molecular Quadrature <=
Radial Scheme = TREUTLER
Pruning Scheme = FLAT
Nuclear Scheme = TREUTLER
BS radius alpha = 1
Pruning alpha = 1
Radial Points = 75
Spherical Points = 302
Total Points = 467603
Total Blocks = 3498
Max Points = 256
Max Functions = 415
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 0.000592568922 0.000177085487 0.000000000000
2 -0.000025876793 -0.000052276524 0.000000000000
3 -0.000159831037 -0.000149079635 0.000000000000
4 -0.000123904416 -0.000211020688 0.000000000000
5 0.000508732110 0.000417032915 0.000000000000
6 -0.000519314973 -0.000715276122 0.000000000000
7 0.000106446696 -0.000081946068 0.000000000000
8 -0.000615003584 0.000044052886 0.000000000000
9 -0.000096406307 0.000192032413 0.000000000000
10 -0.000069519859 0.000533812270 0.000000000000
11 0.000227136223 -0.000038929226 0.000000000000
12 -0.000013924965 0.000006986101 0.000000000000
13 0.000058518339 0.000006175735 0.000000000000
14 0.000096107343 -0.000074066285 0.000000000000
15 -0.000608262871 0.000260525812 0.000000000000
16 0.000565041052 -0.000092889068 0.000000000000
17 -0.000116175242 -0.000117301604 0.000000000000
18 0.000167979995 -0.000012111238 0.000000000000
19 -0.000257113898 -0.000058064843 0.000000000000
20 0.000113301704 0.000013375109 0.000138659082
21 0.000113301704 0.000013375109 -0.000138659082
*** tstop() called on ac0007 at Fri May 13 16:09:24 2022
Module time:
user time = 202.06 seconds = 3.37 minutes
system time = 2.75 seconds = 0.05 minutes
total time = 14 seconds = 0.23 minutes
Total time:
user time = 4234.15 seconds = 70.57 minutes
system time = 182.27 seconds = 3.04 minutes
total time = 365 seconds = 6.08 minutes
-----------------------------------------
OPTKING 2.0: for geometry optimizations
- R.A. King, Bethel University
-----------------------------------------
dynamic level = 0
conv_max_force = 3.00e-04
conv_rms_force = 0.00e+00
conv_max_DE = 1.00e-06
conv_max_disp = 1.20e-03
conv_rms_disp = 0.00e+00
SD Hessian = 1.00e+00
scale_connectivity = 1.30e+00
interfragment_scale_connectivity = 1.80e+00
fragment_mode = single
interfragment_mode = fixed
intcos_generate_exit = false
print_params = true
print_lvl = 1
ensure_bt_convergence = false
rfo_follow_root = false
rfo_root = 0
rfo_normalization_max = 1.00e+02
rsrfo_alpha_max = 1.000e+08
step_type = RFO
opt. coordinates = Cartesian
linesearch_static_N = 8
linesearch_static_min = 1.000e-03
linesearch_static_max = 1.000e-01
consecutive_backsteps = 0
intrafragment_H = Lindh
interfragment_H = Default
H_update = BFGS
H_update_use_last = 2
freeze_intrafragment = false
intrafragment_step_limit= 1.00e+00
interfragment_step_limit= 5.00e-01
add_auxiliary_bonds = true
H_guess_every = false
auxiliary_bond_factor = 2.50e+00
H_update_limit = true
H_update_limit_scale = 5.00e-01
H_update_limit_max = 1.00e+00
H_update_den_tol = 1.00e-07
interfragment_distance_inverse= false
write_final_step_geometry= false
maximum_H_bond_distance= 4.30e+00
read_cartesian_H = false
fb_fragments = false
fb_fragments_only = false
frozen_distance:
frozen_bend:
frozen_dihedral:
frozen_cartesian:
fixed_distance:
fixed_bend:
fixed_dihedral:
print_trajectory_xyz_file = false
Previous internal coordinate definitions found.
---Fragment 1 Geometry and Gradient---
C -2.4675727247 -0.3110708422 0.0000000000
C -1.3726416994 2.1295221433 0.0000000000
C -1.0512343363 -2.5184326615 0.0000000000
H -1.9778960364 -4.3298705612 0.0000000000
C -2.8573940671 4.5565694237 0.0000000000
C 1.3040507451 2.1209311845 0.0000000000
C 2.7544485333 -0.0565524883 0.0000000000
N -5.2811223256 -0.8206255546 0.0000000000
C 1.5441983566 -2.3597245120 0.0000000000
N 2.8452532674 4.5062100753 0.0000000000
H 4.7864767164 0.0605476492 0.0000000000
N 3.0636653305 -4.7093171067 0.0000000000
O -6.7682908593 0.9337461164 0.0000000000
O -5.9125477858 -3.0343369686 0.0000000000
O 1.7600116182 6.5361281882 0.0000000000
O 5.1361684915 4.2581509337 0.0000000000
O 1.9146799677 -6.7053213232 0.0000000000
O 5.3553039478 -4.4769790577 0.0000000000
H -4.8611451511 4.2110685389 0.0000000000
H -2.3448326756 5.6876661529 1.6398860174
H -2.3448326756 5.6876661529 -1.6398860174
0.0005925689 0.0001770855 0.0000000000
-0.0000258768 -0.0000522765 0.0000000000
-0.0001598310 -0.0001490796 0.0000000000
-0.0001239044 -0.0002110207 0.0000000000
0.0005087321 0.0004170329 0.0000000000
-0.0005193150 -0.0007152761 0.0000000000
0.0001064467 -0.0000819461 0.0000000000
-0.0006150036 0.0000440529 0.0000000000
-0.0000964063 0.0001920324 0.0000000000
-0.0000695199 0.0005338123 0.0000000000
0.0002271362 -0.0000389292 0.0000000000
-0.0000139250 0.0000069861 0.0000000000
0.0000585183 0.0000061757 0.0000000000
0.0000961073 -0.0000740663 0.0000000000
-0.0006082629 0.0002605258 0.0000000000
0.0005650411 -0.0000928891 0.0000000000
-0.0001161752 -0.0001173016 0.0000000000
0.0001679800 -0.0000121112 0.0000000000
-0.0002571139 -0.0000580648 0.0000000000
0.0001133017 0.0000133751 0.0001386591
0.0001133017 0.0000133751 -0.0001386591
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,X) = -2.467573 -1.305783
R(1,Y) = -0.311071 -0.164612
R(1,Z) = 0.000000 0.000000
R(2,X) = -1.372642 -0.726371
R(2,Y) = 2.129522 1.126895
R(2,Z) = 0.000000 0.000000
R(3,X) = -1.051234 -0.556289
R(3,Y) = -2.518433 -1.332697
R(3,Z) = 0.000000 0.000000
R(4,X) = -1.977896 -1.046658
R(4,Y) = -4.329871 -2.291269
R(4,Z) = 0.000000 0.000000
R(5,X) = -2.857394 -1.512068
R(5,Y) = 4.556569 2.411233
R(5,Z) = 0.000000 0.000000
R(6,X) = 1.304051 0.690074
R(6,Y) = 2.120931 1.122348
R(6,Z) = 0.000000 0.000000
R(7,X) = 2.754449 1.457591
R(7,Y) = -0.056552 -0.029926
R(7,Z) = 0.000000 0.000000
R(8,X) = -5.281122 -2.794650
R(8,Y) = -0.820626 -0.434256
R(8,Z) = 0.000000 0.000000
R(9,X) = 1.544198 0.817155
R(9,Y) = -2.359725 -1.248712
R(9,Z) = 0.000000 0.000000
R(10,X) = 2.845253 1.505643
R(10,Y) = 4.506210 2.384584
R(10,Z) = 0.000000 0.000000
R(11,X) = 4.786477 2.532894
R(11,Y) = 0.060548 0.032040
R(11,Z) = 0.000000 0.000000
R(12,X) = 3.063665 1.621222
R(12,Y) = -4.709317 -2.492063
R(12,Z) = 0.000000 0.000000
R(13,X) = -6.768291 -3.581625
R(13,Y) = 0.933746 0.494117
R(13,Z) = 0.000000 0.000000
R(14,X) = -5.912548 -3.128786
R(14,Y) = -3.034337 -1.605702
R(14,Z) = 0.000000 0.000000
R(15,X) = 1.760012 0.931358
R(15,Y) = 6.536128 3.458770
R(15,Z) = 0.000000 0.000000
R(16,X) = 5.136168 2.717943
R(16,Y) = 4.258151 2.253316
R(16,Z) = 0.000000 0.000000
R(17,X) = 1.914680 1.013205
R(17,Y) = -6.705321 -3.548303
R(17,Z) = 0.000000 0.000000
R(18,X) = 5.355304 2.833905
R(18,Y) = -4.476979 -2.369115
R(18,Z) = 0.000000 0.000000
R(19,X) = -4.861145 -2.572407
R(19,Y) = 4.211069 2.228401
R(19,Z) = 0.000000 0.000000
R(20,X) = -2.344833 -1.240832
R(20,Y) = 5.687666 3.009783
R(20,Z) = 1.639886 0.867790
R(21,X) = -2.344833 -1.240832
R(21,Y) = 5.687666 3.009783
R(21,Z) = -1.639886 -0.867790
Current energy : -885.3671086801
Energy change for the previous step:
Projected : -0.0074318872
Actual : -0.0000080540
Energy ratio indicates iffy step: Trust radius decreased to 2.500e-01.
Performing BFGS update.
Previous computed or guess Hessian on step 1.
Steps to be used in Hessian update: 7 6
Taking RFO optimization step.
Going to follow RFO solution 1.
Using RFO vector 1.
Determining step-restricting scale parameter for RS-RFO.
Maximum step size allowed 0.25000
Iter |step| alpha rfo_root
------------------------------------------------
0 0.65326 1.00000 1
1 0.43803 2.21302 1
2 0.31886 4.09428 1
3 0.26502 5.75939 1
4 0.25101 6.34889 1
5 0.25001 6.39442 1
------------------------------------------------
Norm of target step-size 0.25001
Projected energy change by RFO approximation: 0.0010260170
Back-transformation to cartesian coordinates...
Successfully converged to displaced geometry.
--- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG ---
---------------------------------------------------------------------------
Coordinate Previous Force Change New
---------- -------- ------ ------ ------
1 R(1,X) = -1.305783 -0.004882 0.013405 -1.292379
2 R(1,Y) = -0.164612 -0.001459 -0.021494 -0.186106
3 R(1,Z) = 0.000000 0.000000 0.000000 0.000000
4 R(2,X) = -0.726371 0.000213 0.002151 -0.724219
5 R(2,Y) = 1.126895 0.000431 -0.016374 1.110521
6 R(2,Z) = 0.000000 0.000000 0.000000 0.000000
7 R(3,X) = -0.556289 0.001317 0.023774 -0.532516
8 R(3,Y) = -1.332697 0.001228 -0.014806 -1.347503
9 R(3,Z) = 0.000000 0.000000 0.000000 0.000000
10 R(4,X) = -1.046658 0.001021 0.032252 -1.014406
11 R(4,Y) = -2.291269 0.001739 -0.018974 -2.310242
12 R(4,Z) = 0.000000 0.000000 0.000000 0.000000
13 R(5,X) = -1.512068 -0.004191 -0.010039 -1.522107
14 R(5,Y) = 2.411233 -0.003436 -0.023805 2.387428
15 R(5,Z) = 0.000000 0.000000 0.000000 0.000000
16 R(6,X) = 0.690074 0.004278 0.002325 0.692399
17 R(6,Y) = 1.122348 0.005893 -0.003810 1.118539
18 R(6,Z) = 0.000000 0.000000 0.000000 0.000000
19 R(7,X) = 1.457591 -0.000877 0.012016 1.469607
20 R(7,Y) = -0.029926 0.000675 0.002735 -0.027191
21 R(7,Z) = 0.000000 0.000000 0.000000 0.000000
22 R(8,X) = -2.794650 0.005067 0.015892 -2.778757
23 R(8,Y) = -0.434256 -0.000363 -0.034679 -0.468936
24 R(8,Z) = 0.000000 0.000000 0.000000 0.000000
25 R(9,X) = 0.817155 0.000794 0.022925 0.840079
26 R(9,Y) = -1.248712 -0.001582 -0.002936 -1.251648
27 R(9,Z) = 0.000000 0.000000 0.000000 0.000000
28 R(10,X) = 1.505643 0.000573 -0.007504 1.498140
29 R(10,Y) = 2.384584 -0.004398 0.002168 2.386751
30 R(10,Z) = 0.000000 0.000000 0.000000 0.000000
31 R(11,X) = 2.532894 -0.001871 0.011316 2.544210
32 R(11,Y) = 0.032040 0.000321 0.012113 0.044154
33 R(11,Z) = 0.000000 0.000000 0.000000 0.000000
34 R(12,X) = 1.621222 0.000115 0.033940 1.655162
35 R(12,Y) = -2.492063 -0.000058 0.004257 -2.487806
36 R(12,Z) = 0.000000 0.000000 0.000000 0.000000
37 R(13,X) = -3.581625 -0.000482 0.007605 -3.574021
38 R(13,Y) = 0.494117 -0.000051 -0.041691 0.452426
39 R(13,Z) = 0.000000 0.000000 0.000000 0.000000
40 R(14,X) = -3.128786 -0.000792 0.026177 -3.102609
41 R(14,Y) = -1.605702 0.000610 -0.037578 -1.643280
42 R(14,Z) = 0.000000 0.000000 0.000000 0.000000
43 R(15,X) = 0.931358 0.005011 -0.015411 0.915947
44 R(15,Y) = 3.458770 -0.002146 -0.002361 3.456409
45 R(15,Z) = 0.000000 0.000000 0.000000 0.000000
46 R(16,X) = 2.717943 -0.004655 -0.006813 2.711130
47 R(16,Y) = 2.253316 0.000765 0.011467 2.264783
48 R(16,Z) = 0.000000 0.000000 0.000000 0.000000
49 R(17,X) = 1.013205 0.000957 0.043452 1.056657
50 R(17,Y) = -3.548303 0.000966 -0.001178 -3.549481
51 R(17,Z) = 0.000000 0.000000 0.000000 0.000000
52 R(18,X) = 2.833905 -0.001384 0.032808 2.866713
53 R(18,Y) = -2.369115 0.000100 0.015208 -2.353907
54 R(18,Z) = 0.000000 0.000000 0.000000 0.000000
55 R(19,X) = -2.572407 0.002118 -0.008246 -2.580653
56 R(19,Y) = 2.228401 0.000478 -0.033483 2.194918
57 R(19,Z) = 0.000000 0.000000 0.000000 0.000000
58 R(20,X) = -1.240832 -0.000933 -0.015670 -1.256502
59 R(20,Y) = 3.009783 -0.000110 -0.020945 2.988839
60 R(20,Z) = 0.867790 -0.001142 -0.000170 0.867621
61 R(21,X) = -1.240832 -0.000933 -0.015670 -1.256502
62 R(21,Y) = 3.009783 -0.000110 -0.020945 2.988839
63 R(21,Z) = -0.867790 0.001142 0.000170 -0.867621
---------------------------------------------------------------------------
Successfully symmetrized geometry.
==> Convergence Check <==
Measures of convergence in internal coordinates in au.
Criteria marked as inactive (o), active & met (*), and active & unmet ( ).
---------------------------------------------------------------------------------------------
Step Total Energy Delta E MAX Force RMS Force MAX Disp RMS Disp
---------------------------------------------------------------------------------------------
Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o
---------------------------------------------------------------------------------------------
8 -885.36710868 -8.05e-06 7.15e-04 2.35e-04 o 8.21e-02 3.15e-02 o ~
---------------------------------------------------------------------------------------------
Writing optimization data to binary file.
Structure for next step:
Cartesian Geometry (in Angstrom)
C -1.2923786176 -0.1861055155 0.0000000000
C -0.7242193612 1.1105205560 0.0000000000
C -0.5325156379 -1.3475030004 0.0000000000
H -1.0144055664 -2.3102424656 0.0000000000
C -1.5221066506 2.3874277426 0.0000000000
C 0.6923992217 1.1185389128 0.0000000000
C 1.4696071919 -0.0271912139 0.0000000000
N -2.7787571531 -0.4689357286 0.0000000000
C 0.8400791828 -1.2516479578 0.0000000000
N 1.4981395977 2.3867514559 0.0000000000
H 2.5442101217 0.0441538889 0.0000000000
N 1.6551617849 -2.4878064557 0.0000000000
O -3.5740205356 0.4524258445 0.0000000000
O -3.1026088923 -1.6432803342 0.0000000000
O 0.9159472202 3.4564092368 0.0000000000
O 2.7111304736 2.2647831182 0.0000000000
O 1.0566569196 -3.5494811295 0.0000000000
O 2.8667126704 -2.3539070448 0.0000000000
H -2.5806533521 2.1949180412 0.0000000000
H -1.2565019464 2.9888386608 0.8676207569
H -1.2565019464 2.9888386608 -0.8676207569
--------------------------
OPTKING Finished Execution
--------------------------
Structure for next step:
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
C -1.304712704615 -0.175788066288 0.000000000000
C -0.736553445934 1.120838010334 0.000000000000
C -0.544849721891 -1.337185555811 0.000000000000
H -1.026739652326 -2.299925024779 0.000000000000
C -1.534440738506 2.397745201946 0.000000000000
C 0.680065142553 1.128856367160 0.000000000000
C 1.457273115799 -0.016873764107 0.000000000000
N -2.791091245898 -0.458618280487 0.000000000000
C 0.827745104235 -1.241330512823 0.000000000000
N 1.485805521698 2.397068915162 0.000000000000
H 2.531876049792 0.054471338989 0.000000000000
N 1.642827709453 -2.477489015561 0.000000000000
O -3.586354631542 0.462743296233 0.000000000000
O -3.114942986432 -1.632962890782 0.000000000000
O 0.903613141898 3.466726700344 0.000000000000
O 2.698796402314 2.275100577017 0.000000000000
O 1.044322841835 -3.539163693490 0.000000000000
O 2.854378599732 -2.343589604153 0.000000000000
H -2.592987444137 2.205235499744 0.000000000000
H -1.268836033274 2.999156122451 0.867620760272
H -1.268836033274 2.999156122451 -0.867620760272
gradient() will perform analytic gradient computation.
*** tstart() called on ac0007
*** at Fri May 13 16:09:24 2022
=> Loading Basis Set <=
Name: CC-PVTZ
Role: ORBITAL
Keyword: BASIS
atoms 1-3, 5-7, 9 entry C line 186 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz.gbs
atoms 4, 11, 19-21 entry H line 23 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz.gbs
atoms 8, 10, 12 entry N line 224 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz.gbs
atoms 13-18 entry O line 262 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz.gbs
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RKS Reference
38 Threads, 133514 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
C -1.304712704615 -0.175788066288 0.000000000000 12.000000000000
C -0.736553445934 1.120838010334 0.000000000000 12.000000000000
C -0.544849721891 -1.337185555811 0.000000000000 12.000000000000
H -1.026739652326 -2.299925024779 0.000000000000 1.007825032230
C -1.534440738506 2.397745201946 0.000000000000 12.000000000000
C 0.680065142553 1.128856367160 0.000000000000 12.000000000000
C 1.457273115799 -0.016873764107 0.000000000000 12.000000000000
N -2.791091245898 -0.458618280487 0.000000000000 14.003074004430
C 0.827745104235 -1.241330512823 0.000000000000 12.000000000000
N 1.485805521698 2.397068915162 0.000000000000 14.003074004430
H 2.531876049792 0.054471338989 0.000000000000 1.007825032230
N 1.642827709453 -2.477489015561 0.000000000000 14.003074004430
O -3.586354631542 0.462743296233 0.000000000000 15.994914619570
O -3.114942986432 -1.632962890782 0.000000000000 15.994914619570
O 0.903613141898 3.466726700344 0.000000000000 15.994914619570
O 2.698796402314 2.275100577017 0.000000000000 15.994914619570
O 1.044322841835 -3.539163693490 0.000000000000 15.994914619570
O 2.854378599732 -2.343589604153 0.000000000000 15.994914619570
H -2.592987444137 2.205235499744 0.000000000000 1.007825032230
H -1.268836033274 2.999156122451 0.867620760272 1.007825032230
H -1.268836033274 2.999156122451 -0.867620760272 1.007825032230
Running in cs symmetry.
Rotational constants: A = 0.01815 B = 0.01770 C = 0.00898 [cm^-1]
Rotational constants: A = 544.08731 B = 530.60119 C = 269.06382 [MHz]
Nuclear repulsion = 1098.151881480614293
Charge = 0
Multiplicity = 1
Electrons = 116
Nalpha = 58
Nbeta = 58
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is READ.
Energy threshold = 1.00e-06
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: CC-PVTZ
Blend: CC-PVTZ
Number of shells: 190
Number of basis function: 550
Number of Cartesian functions: 635
Spherical Harmonics?: true
Max angular momentum: 3
==> DFT Potential <==
=> Composite Functional: B3LYP <=
B3LYP Hyb-GGA Exchange-Correlation Functional
P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994)
Deriv = 1
GGA = TRUE
Meta = FALSE
Exchange Hybrid = TRUE
MP2 Hybrid = FALSE
=> Exchange Functionals <=
0.0800 Slater exchange
0.7200 Becke 88
=> Exact (HF) Exchange <=
0.2000 HF
=> Correlation Functionals <=
0.1900 Vosko, Wilk & Nusair (VWN5_RPA)
0.8100 Lee, Yang & Parr
=> Molecular Quadrature <=
Radial Scheme = TREUTLER
Pruning Scheme = FLAT
Nuclear Scheme = TREUTLER
BS radius alpha = 1
Pruning alpha = 1
Radial Points = 75
Spherical Points = 302
Total Points = 467599
Total Blocks = 3507
Max Points = 256
Max Functions = 412
=> Loading Basis Set <=
Name: (CC-PVTZ AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1-3, 5-7, 9 entry C line 125 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz-jkfit.gbs
atoms 4, 11, 19-21 entry H line 51 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz-jkfit.gbs
atoms 8, 10, 12 entry N line 177 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz-jkfit.gbs
atoms 13-18 entry O line 229 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz-jkfit.gbs
=> Loading Basis Set <=
Name: CC-PVTZ
Role: ORBITAL
Keyword: BASIS
atoms 1-3, 5-7, 9 entry C line 186 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz.gbs
atoms 4, 11, 19-21 entry H line 23 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz.gbs
atoms 8, 10, 12 entry N line 224 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz.gbs
atoms 13-18 entry O line 262 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz.gbs
Reading orbitals from file 180, no projection.
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A' 364 364 0 0 0 0
A" 186 186 0 0 0 0
-------------------------------------------------------
Total 550 550 58 58 58 0
-------------------------------------------------------
==> Integral Setup <==
DFHelper Memory: AOs need 2.597 GiB; user supplied 94.090 GiB. Using in-core AOs.
==> MemDFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 38
Memory [MiB]: 96347
Algorithm: Disk
Schwarz Cutoff: 1E-12
Mask sparsity (%): 23.5636
Fitting Condition: 1E-10
=> Auxiliary Basis Set <=
Basis Set: (CC-PVTZ AUX)
Blend: CC-PVTZ-JKFIT
Number of shells: 450
Number of basis function: 1414
Number of Cartesian functions: 1711
Spherical Harmonics?: true
Max angular momentum: 4
Cached 100.0% of DFT collocation blocks in 3.699 [GiB].
Minimum eigenvalue in the overlap matrix is 3.0283213253E-05.
Using Symmetric Orthogonalization.
SCF Guess: Orbitals guess was supplied from a previous computation.
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RKS iter 0: -885.36680287151432 -8.85367e+02 1.40669e-04
@DF-RKS iter 1: -885.36710431841959 -3.01447e-04 1.08873e-05 DIIS
@DF-RKS iter 2: -885.36707231137984 3.20070e-05 2.49021e-05 DIIS
@DF-RKS iter 3: -885.36711255186970 -4.02405e-05 4.45692e-06 DIIS
@DF-RKS iter 4: -885.36711318302923 -6.31160e-07 2.79600e-06 DIIS
@DF-RKS iter 5: -885.36711371605873 -5.33029e-07 8.69773e-07 DIIS
@DF-RKS iter 6: -885.36711375526670 -3.92080e-08 4.21195e-07 DIIS
@DF-RKS iter 7: -885.36711376505605 -9.78935e-09 1.69175e-07 DIIS
@DF-RKS iter 8: -885.36711376701464 -1.95860e-09 3.27974e-08 DIIS
@DF-RKS iter 9: -885.36711376707126 -5.66160e-11 9.39512e-09 DIIS
Energy and wave function converged.
==> Post-Iterations <==
Orbital Energies [Eh]
---------------------
Doubly Occupied:
1Ap -19.197460 2Ap -19.196390 3Ap -19.195250
4Ap -19.194150 5Ap -19.194112 6Ap -19.193691
7Ap -14.596110 8Ap -14.593359 9Ap -14.590860
10Ap -10.297372 11Ap -10.294914 12Ap -10.288379
13Ap -10.287390 14Ap -10.258560 15Ap -10.258454
16Ap -10.202351 17Ap -1.273348 18Ap -1.270613
19Ap -1.268329 20Ap -1.098224 21Ap -1.096167
22Ap -1.095645 23Ap -0.960181 24Ap -0.877738
25Ap -0.871327 26Ap -0.793846 27Ap -0.760148
28Ap -0.748647 29Ap -0.707531 30Ap -0.634347
31Ap -0.630594 32Ap -0.602963 1App -0.580086
33Ap -0.576871 2App -0.575351 3App -0.573563
34Ap -0.572504 35Ap -0.564968 36Ap -0.550353
37Ap -0.546637 38Ap -0.528799 39Ap -0.526093
4App -0.468985 40Ap -0.456578 41Ap -0.441607
42Ap -0.430868 5App -0.429429 43Ap -0.360050
6App -0.355666 7App -0.351556 8App -0.350234
44Ap -0.346440 45Ap -0.342757 9App -0.337483
46Ap -0.334000 47Ap -0.331504 10App -0.329096
48Ap -0.321360
Virtual:
11App -0.136614 12App -0.133535 13App -0.113998
14App -0.041855 15App -0.037705 49Ap 0.025241
50Ap 0.038164 51Ap 0.070965 52Ap 0.075197
16App 0.078106 53Ap 0.099711 54Ap 0.114774
17App 0.120483 55Ap 0.125467 56Ap 0.137259
57Ap 0.164409 58Ap 0.166702 59Ap 0.177407
18App 0.208306 60Ap 0.214732 61Ap 0.231183
19App 0.234247 62Ap 0.244752 63Ap 0.248516
64Ap 0.260638 65Ap 0.270541 20App 0.275931
66Ap 0.287719 67Ap 0.298978 21App 0.300643
68Ap 0.305495 69Ap 0.311934 70Ap 0.313938
71Ap 0.336433 72Ap 0.342535 22App 0.346308
73Ap 0.349504 23App 0.366982 74Ap 0.369985
75Ap 0.381985 24App 0.402012 76Ap 0.412728
77Ap 0.423043 25App 0.432357 78Ap 0.432751
79Ap 0.440977 80Ap 0.447997 26App 0.453580
81Ap 0.457143 82Ap 0.462904 83Ap 0.474771
84Ap 0.489425 27App 0.506435 85Ap 0.509379
86Ap 0.521608 28App 0.522157 87Ap 0.535322
29App 0.535362 88Ap 0.548191 30App 0.568479
89Ap 0.574978 90Ap 0.599127 91Ap 0.606495
31App 0.613087 32App 0.617191 92Ap 0.628336
93Ap 0.637313 33App 0.638768 34App 0.643957
94Ap 0.645948 95Ap 0.648036 35App 0.665450
96Ap 0.667805 97Ap 0.679836 36App 0.690746
98Ap 0.699787 99Ap 0.715489 37App 0.716877
38App 0.728303 100Ap 0.729303 101Ap 0.741513
102Ap 0.756285 39App 0.759555 40App 0.771290
103Ap 0.792896 104Ap 0.801278 105Ap 0.814224
106Ap 0.822728 41App 0.844982 107Ap 0.859868
108Ap 0.863629 109Ap 0.879083 110Ap 0.896322
42App 0.900955 111Ap 0.918796 43App 0.927260
112Ap 0.927291 44App 0.931479 113Ap 0.939425
114Ap 0.950884 45App 0.969274 115Ap 0.974454
116Ap 0.997222 46App 1.001568 117Ap 1.005935
118Ap 1.018230 47App 1.031277 119Ap 1.034424
48App 1.053307 49App 1.054351 50App 1.073981
120Ap 1.081874 121Ap 1.104221 122Ap 1.111936
51App 1.148253 123Ap 1.159453 52App 1.162950
124Ap 1.175985 125Ap 1.210660 126Ap 1.234084
53App 1.235199 127Ap 1.242284 128Ap 1.268550
54App 1.282103 129Ap 1.289530 55App 1.293776
56App 1.310769 130Ap 1.323204 131Ap 1.344660
132Ap 1.375481 57App 1.390917 133Ap 1.396778
58App 1.406564 134Ap 1.412356 135Ap 1.415965
136Ap 1.454008 137Ap 1.468077 138Ap 1.475108
59App 1.479723 139Ap 1.484572 60App 1.485331
140Ap 1.493112 61App 1.504272 141Ap 1.515735
142Ap 1.518316 62App 1.529409 143Ap 1.538096
144Ap 1.553445 145Ap 1.571663 146Ap 1.588831
147Ap 1.597131 63App 1.613322 64App 1.633849
65App 1.642486 148Ap 1.647448 149Ap 1.660291
150Ap 1.691475 66App 1.698048 151Ap 1.700889
152Ap 1.701633 153Ap 1.745322 154Ap 1.768449
155Ap 1.789093 156Ap 1.790525 157Ap 1.824744
158Ap 1.837918 159Ap 1.880709 67App 1.904922
160Ap 1.914092 68App 1.953716 161Ap 1.967691
69App 1.982241 162Ap 1.990665 70App 1.997884
163Ap 2.041998 71App 2.066843 164Ap 2.078472
72App 2.078659 73App 2.117311 165Ap 2.125928
74App 2.140392 75App 2.155490 166Ap 2.171846
167Ap 2.185112 168Ap 2.196239 169Ap 2.207442
76App 2.207779 170Ap 2.229125 77App 2.235041
171Ap 2.241591 172Ap 2.247565 173Ap 2.264844
174Ap 2.288218 175Ap 2.301755 78App 2.310327
176Ap 2.313597 177Ap 2.333252 178Ap 2.347316
179Ap 2.387617 180Ap 2.409396 79App 2.413232
80App 2.413887 81App 2.458149 181Ap 2.458436
182Ap 2.469748 183Ap 2.477322 184Ap 2.506400
82App 2.544221 185Ap 2.556864 83App 2.617934
186Ap 2.629627 187Ap 2.638107 84App 2.643570
85App 2.663209 188Ap 2.665325 86App 2.686151
189Ap 2.686533 87App 2.726567 190Ap 2.727369
88App 2.736889 191Ap 2.758825 192Ap 2.776370
89App 2.780173 90App 2.804755 193Ap 2.826835
91App 2.839451 194Ap 2.850400 195Ap 2.863923
196Ap 2.865995 92App 2.866102 93App 2.878958
94App 2.887210 197Ap 2.891529 95App 2.910455
198Ap 2.922544 96App 2.925672 199Ap 2.935636
200Ap 2.948491 97App 2.981565 201Ap 2.981595
202Ap 2.991507 203Ap 3.006181 204Ap 3.006656
98App 3.015707 205Ap 3.036054 99App 3.047525
206Ap 3.052778 100App 3.085587 207Ap 3.093669
208Ap 3.102022 101App 3.121658 209Ap 3.135222
210Ap 3.153905 102App 3.160868 103App 3.165559
211Ap 3.175223 212Ap 3.241881 104App 3.248684
213Ap 3.263358 105App 3.291428 214Ap 3.296786
106App 3.315404 215Ap 3.319251 216Ap 3.324424
107App 3.342431 217Ap 3.364215 218Ap 3.369283
108App 3.371156 219Ap 3.390405 220Ap 3.413989
221Ap 3.416698 109App 3.431421 222Ap 3.449568
110App 3.450719 111App 3.469036 112App 3.479611
223Ap 3.504151 224Ap 3.520490 113App 3.564789
225Ap 3.581943 226Ap 3.598848 114App 3.601395
227Ap 3.604478 115App 3.611033 116App 3.623590
117App 3.640008 228Ap 3.665329 118App 3.668397
119App 3.684424 229Ap 3.706169 230Ap 3.730082
120App 3.743276 121App 3.746488 231Ap 3.765010
232Ap 3.786469 233Ap 3.800413 234Ap 3.817194
122App 3.819438 235Ap 3.836491 236Ap 3.848848
237Ap 3.869042 238Ap 3.876112 239Ap 3.885904
123App 3.898319 240Ap 3.900068 124App 3.934725
241Ap 3.936960 125App 3.949706 242Ap 3.969147
126App 3.978241 243Ap 3.980338 127App 3.999115
128App 4.006283 244Ap 4.006934 245Ap 4.015535
129App 4.026369 246Ap 4.028626 247Ap 4.037233
248Ap 4.066811 249Ap 4.084003 130App 4.087152
131App 4.110813 250Ap 4.117574 132App 4.124452
251Ap 4.128680 133App 4.140596 252Ap 4.157697
253Ap 4.172172 254Ap 4.200638 134App 4.204867
255Ap 4.219584 256Ap 4.223538 135App 4.231761
257Ap 4.231948 136App 4.257914 258Ap 4.258658
259Ap 4.284328 137App 4.284916 260Ap 4.314915
138App 4.357824 261Ap 4.375347 262Ap 4.391221
139App 4.403954 263Ap 4.442574 140App 4.457554
264Ap 4.468115 265Ap 4.480265 266Ap 4.503469
141App 4.531829 267Ap 4.564213 268Ap 4.573262
269Ap 4.580355 270Ap 4.587955 142App 4.596143
271Ap 4.605594 272Ap 4.606502 143App 4.626899
144App 4.660520 145App 4.662657 273Ap 4.664004
146App 4.699532 274Ap 4.699760 275Ap 4.718426
147App 4.736019 148App 4.738022 276Ap 4.747944
149App 4.780832 277Ap 4.794333 150App 4.807895
278Ap 4.809987 279Ap 4.834326 280Ap 4.873843
151App 4.875816 281Ap 4.897792 282Ap 4.944354
283Ap 4.948010 284Ap 5.005744 285Ap 5.020324
286Ap 5.039259 152App 5.062160 287Ap 5.066132
153App 5.077440 288Ap 5.085660 154App 5.092376
155App 5.093993 289Ap 5.100427 156App 5.107717
157App 5.111074 158App 5.126665 290Ap 5.127111
291Ap 5.141844 292Ap 5.156223 159App 5.170518
293Ap 5.175727 294Ap 5.215773 295Ap 5.223984
160App 5.230125 296Ap 5.241540 297Ap 5.258952
161App 5.271937 298Ap 5.274914 162App 5.275665
299Ap 5.282141 300Ap 5.289410 163App 5.293503
164App 5.300532 301Ap 5.338990 302Ap 5.354993
303Ap 5.404852 304Ap 5.440732 305Ap 5.475724
306Ap 5.481071 307Ap 5.546356 165App 5.577937
166App 5.588293 167App 5.603795 308Ap 5.609331
309Ap 5.614883 310Ap 5.632096 311Ap 5.654936
312Ap 5.718149 313Ap 5.806477 314Ap 5.826582
168App 5.834514 315Ap 5.897125 316Ap 5.926132
317Ap 5.967674 318Ap 6.002722 319Ap 6.055723
320Ap 6.158414 169App 6.195788 170App 6.212293
171App 6.221203 172App 6.248819 173App 6.257974
174App 6.285042 175App 6.310857 176App 6.313301
321Ap 6.319291 177App 6.322388 322Ap 6.377530
323Ap 6.380503 324Ap 6.398243 178App 6.419043
179App 6.436045 325Ap 6.438717 180App 6.440806
326Ap 6.449404 327Ap 6.459937 328Ap 6.495475
329Ap 6.514626 330Ap 6.539215 331Ap 6.626230
332Ap 6.651014 333Ap 6.690656 181App 6.816954
182App 6.819712 183App 6.823774 184App 6.839499
185App 6.842832 186App 6.848395 334Ap 6.853656
335Ap 6.867432 336Ap 6.911972 337Ap 7.049481
338Ap 7.059119 339Ap 7.065840 340Ap 7.161702
341Ap 7.164422 342Ap 7.178005 343Ap 7.190183
344Ap 7.202001 345Ap 7.217002 346Ap 7.497603
347Ap 7.523979 348Ap 7.573242 349Ap 8.123370
350Ap 9.223240 351Ap 9.369912 352Ap 9.426673
353Ap 11.763349 354Ap 11.950129 355Ap 12.397574
356Ap 12.662719 357Ap 12.895452 358Ap 13.377577
359Ap 13.500622 360Ap 13.588264 361Ap 13.665293
362Ap 14.035828 363Ap 14.202523 364Ap 15.141783
Final Occupation by Irrep:
Ap App
DOCC [ 48, 10 ]
@DF-RKS Final Energy: -885.36711376707126
=> Energetics <=
Nuclear Repulsion Energy = 1098.1518814806142927
One-Electron Energy = -3387.7406889145249806
Two-Electron Energy = 1494.8106059119161273
DFT Exchange-Correlation Energy = -90.5889122450765001
Empirical Dispersion Energy = 0.0000000000000000
VV10 Nonlocal Energy = 0.0000000000000000
Total Energy = -885.3671137670712596
Computation Completed
Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0]
Properties computed using the SCF density matrix
Nuclear Dipole Moment: [e a0]
X: -3.3960 Y: 5.5808 Z: 0.0000
Electronic Dipole Moment: [e a0]
X: 3.0309 Y: -5.0285 Z: 0.0000
Dipole Moment: [e a0]
X: -0.3651 Y: 0.5523 Z: 0.0000 Total: 0.6621
Dipole Moment: [D]
X: -0.9280 Y: 1.4039 Z: 0.0000 Total: 1.6829
*** tstop() called on ac0007 at Fri May 13 16:09:51 2022
Module time:
user time = 248.40 seconds = 4.14 minutes
system time = 15.63 seconds = 0.26 minutes
total time = 27 seconds = 0.45 minutes
Total time:
user time = 4482.70 seconds = 74.71 minutes
system time = 197.93 seconds = 3.30 minutes
total time = 392 seconds = 6.53 minutes
*** tstart() called on ac0007
*** at Fri May 13 16:09:51 2022
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
C -1.304712704615 -0.175788066288 0.000000000000 12.000000000000
C -0.736553445934 1.120838010334 0.000000000000 12.000000000000
C -0.544849721891 -1.337185555811 0.000000000000 12.000000000000
H -1.026739652326 -2.299925024779 0.000000000000 1.007825032230
C -1.534440738506 2.397745201946 0.000000000000 12.000000000000
C 0.680065142553 1.128856367160 0.000000000000 12.000000000000
C 1.457273115799 -0.016873764107 0.000000000000 12.000000000000
N -2.791091245898 -0.458618280487 0.000000000000 14.003074004430
C 0.827745104235 -1.241330512823 0.000000000000 12.000000000000
N 1.485805521698 2.397068915162 0.000000000000 14.003074004430
H 2.531876049792 0.054471338989 0.000000000000 1.007825032230
N 1.642827709453 -2.477489015561 0.000000000000 14.003074004430
O -3.586354631542 0.462743296233 0.000000000000 15.994914619570
O -3.114942986432 -1.632962890782 0.000000000000 15.994914619570
O 0.903613141898 3.466726700344 0.000000000000 15.994914619570
O 2.698796402314 2.275100577017 0.000000000000 15.994914619570
O 1.044322841835 -3.539163693490 0.000000000000 15.994914619570
O 2.854378599732 -2.343589604153 0.000000000000 15.994914619570
H -2.592987444137 2.205235499744 0.000000000000 1.007825032230
H -1.268836033274 2.999156122451 0.867620760272 1.007825032230
H -1.268836033274 2.999156122451 -0.867620760272 1.007825032230
Nuclear repulsion = 1098.151881480614293
==> Basis Set <==
Basis Set: CC-PVTZ
Blend: CC-PVTZ
Number of shells: 190
Number of basis function: 550
Number of Cartesian functions: 635
Spherical Harmonics?: true
Max angular momentum: 3
==> DFJKGrad: Density-Fitted SCF Gradients <==
Gradient: 1
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 38
Integrals threads: 38
Memory [MiB]: 100135
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-10
=> Auxiliary Basis Set <=
Basis Set: (CC-PVTZ AUX)
Blend: CC-PVTZ-JKFIT
Number of shells: 450
Number of basis function: 1414
Number of Cartesian functions: 1711
Spherical Harmonics?: true
Max angular momentum: 4
==> DFT Potential <==
=> Composite Functional: B3LYP <=
B3LYP Hyb-GGA Exchange-Correlation Functional
P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994)
Deriv = 1
GGA = TRUE
Meta = FALSE
Exchange Hybrid = TRUE
MP2 Hybrid = FALSE
=> Exchange Functionals <=
0.0800 Slater exchange
0.7200 Becke 88
=> Exact (HF) Exchange <=
0.2000 HF
=> Correlation Functionals <=
0.1900 Vosko, Wilk & Nusair (VWN5_RPA)
0.8100 Lee, Yang & Parr
=> Molecular Quadrature <=
Radial Scheme = TREUTLER
Pruning Scheme = FLAT
Nuclear Scheme = TREUTLER
BS radius alpha = 1
Pruning alpha = 1
Radial Points = 75
Spherical Points = 302
Total Points = 467599
Total Blocks = 3507
Max Points = 256
Max Functions = 412
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 0.000452614852 0.000132573962 0.000000000000
2 0.000037068672 -0.000084805079 0.000000000000
3 -0.000111419508 -0.000133815293 0.000000000000
4 -0.000079154689 -0.000136638260 0.000000000000
5 0.000226410938 0.000257714963 0.000000000000
6 -0.000374842990 -0.000459701681 0.000000000000
7 0.000131203871 0.000020630783 0.000000000000
8 -0.000536841943 0.000010056575 0.000000000000
9 -0.000081280836 0.000121148751 0.000000000000
10 0.000128649468 0.000554622750 0.000000000000
11 0.000155072384 -0.000030306672 0.000000000000
12 -0.000033753398 -0.000012703017 0.000000000000
13 0.000027626560 0.000058440229 0.000000000000
14 0.000056626944 -0.000087506978 0.000000000000
15 -0.000213246856 -0.000010231596 0.000000000000
16 0.000162379040 -0.000073238890 0.000000000000
17 -0.000119734490 -0.000148112397 0.000000000000
18 0.000197424293 0.000020063330 0.000000000000
19 -0.000236697069 -0.000041324381 0.000000000000
20 0.000081566523 0.000051617057 0.000118607185
21 0.000081566523 0.000051617057 -0.000118607185
*** tstop() called on ac0007 at Fri May 13 16:10:04 2022
Module time:
user time = 215.47 seconds = 3.59 minutes
system time = 2.74 seconds = 0.05 minutes
total time = 13 seconds = 0.22 minutes
Total time:
user time = 4698.17 seconds = 78.30 minutes
system time = 200.68 seconds = 3.34 minutes
total time = 405 seconds = 6.75 minutes
-----------------------------------------
OPTKING 2.0: for geometry optimizations
- R.A. King, Bethel University
-----------------------------------------
dynamic level = 0
conv_max_force = 3.00e-04
conv_rms_force = 0.00e+00
conv_max_DE = 1.00e-06
conv_max_disp = 1.20e-03
conv_rms_disp = 0.00e+00
SD Hessian = 1.00e+00
scale_connectivity = 1.30e+00
interfragment_scale_connectivity = 1.80e+00
fragment_mode = single
interfragment_mode = fixed
intcos_generate_exit = false
print_params = true
print_lvl = 1
ensure_bt_convergence = false
rfo_follow_root = false
rfo_root = 0
rfo_normalization_max = 1.00e+02
rsrfo_alpha_max = 1.000e+08
step_type = RFO
opt. coordinates = Cartesian
linesearch_static_N = 8
linesearch_static_min = 1.000e-03
linesearch_static_max = 1.000e-01
consecutive_backsteps = 0
intrafragment_H = Lindh
interfragment_H = Default
H_update = BFGS
H_update_use_last = 2
freeze_intrafragment = false
intrafragment_step_limit= 2.50e-01
interfragment_step_limit= 5.00e-01
add_auxiliary_bonds = true
H_guess_every = false
auxiliary_bond_factor = 2.50e+00
H_update_limit = true
H_update_limit_scale = 5.00e-01
H_update_limit_max = 1.00e+00
H_update_den_tol = 1.00e-07
interfragment_distance_inverse= false
write_final_step_geometry= false
maximum_H_bond_distance= 4.30e+00
read_cartesian_H = false
fb_fragments = false
fb_fragments_only = false
frozen_distance:
frozen_bend:
frozen_dihedral:
frozen_cartesian:
fixed_distance:
fixed_bend:
fixed_dihedral:
print_trajectory_xyz_file = false
Previous internal coordinate definitions found.
---Fragment 1 Geometry and Gradient---
C -2.4655496841 -0.3321913014 0.0000000000
C -1.3918842896 2.1180768705 0.0000000000
C -1.0296167539 -2.5269144794 0.0000000000
H -1.9402567450 -4.3462284059 0.0000000000
C -2.8996727515 4.5310817503 0.0000000000
C 1.2851368669 2.1332293689 0.0000000000
C 2.7538470789 -0.0318867929 0.0000000000
N -5.2743980459 -0.8666629462 0.0000000000
C 1.5642115487 -2.3457747004 0.0000000000
N 2.8077655117 4.5298037535 0.0000000000
H 4.7845523177 0.1029359124 0.0000000000
N 3.1044944422 -4.6817757182 0.0000000000
O -6.7772280424 0.8744580963 0.0000000000
O -5.8863891408 -3.0858526366 0.0000000000
O 1.7075813616 6.5511640155 0.0000000000
O 5.0999860687 4.2993169984 0.0000000000
O 1.9734841576 -6.6880500939 0.0000000000
O 5.3939938119 -4.4287425023 0.0000000000
H -4.9000361162 4.1672911367 0.0000000000
H -2.3977526010 5.6675836789 1.6395656177
H -2.3977526010 5.6675836789 -1.6395656177
0.0004526149 0.0001325740 0.0000000000
0.0000370687 -0.0000848051 0.0000000000
-0.0001114195 -0.0001338153 0.0000000000
-0.0000791547 -0.0001366383 0.0000000000
0.0002264109 0.0002577150 0.0000000000
-0.0003748430 -0.0004597017 0.0000000000
0.0001312039 0.0000206308 0.0000000000
-0.0005368419 0.0000100566 0.0000000000
-0.0000812808 0.0001211488 0.0000000000
0.0001286495 0.0005546228 0.0000000000
0.0001550724 -0.0000303067 0.0000000000
-0.0000337534 -0.0000127030 0.0000000000
0.0000276266 0.0000584402 0.0000000000
0.0000566269 -0.0000875070 0.0000000000
-0.0002132469 -0.0000102316 0.0000000000
0.0001623790 -0.0000732389 0.0000000000
-0.0001197345 -0.0001481124 0.0000000000
0.0001974243 0.0000200633 0.0000000000
-0.0002366971 -0.0000413244 0.0000000000
0.0000815665 0.0000516171 0.0001186072
0.0000815665 0.0000516171 -0.0001186072
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,X) = -2.465550 -1.304713
R(1,Y) = -0.332191 -0.175788
R(1,Z) = 0.000000 0.000000
R(2,X) = -1.391884 -0.736553
R(2,Y) = 2.118077 1.120838
R(2,Z) = 0.000000 0.000000
R(3,X) = -1.029617 -0.544850
R(3,Y) = -2.526914 -1.337186
R(3,Z) = 0.000000 0.000000
R(4,X) = -1.940257 -1.026740
R(4,Y) = -4.346228 -2.299925
R(4,Z) = 0.000000 0.000000
R(5,X) = -2.899673 -1.534441
R(5,Y) = 4.531082 2.397745
R(5,Z) = 0.000000 0.000000
R(6,X) = 1.285137 0.680065
R(6,Y) = 2.133229 1.128856
R(6,Z) = 0.000000 0.000000
R(7,X) = 2.753847 1.457273
R(7,Y) = -0.031887 -0.016874
R(7,Z) = 0.000000 0.000000
R(8,X) = -5.274398 -2.791091
R(8,Y) = -0.866663 -0.458618
R(8,Z) = 0.000000 0.000000
R(9,X) = 1.564212 0.827745
R(9,Y) = -2.345775 -1.241331
R(9,Z) = 0.000000 0.000000
R(10,X) = 2.807766 1.485806
R(10,Y) = 4.529804 2.397069
R(10,Z) = 0.000000 0.000000
R(11,X) = 4.784552 2.531876
R(11,Y) = 0.102936 0.054471
R(11,Z) = 0.000000 0.000000
R(12,X) = 3.104494 1.642828
R(12,Y) = -4.681776 -2.477489
R(12,Z) = 0.000000 0.000000
R(13,X) = -6.777228 -3.586355
R(13,Y) = 0.874458 0.462743
R(13,Z) = 0.000000 0.000000
R(14,X) = -5.886389 -3.114943
R(14,Y) = -3.085853 -1.632963
R(14,Z) = 0.000000 0.000000
R(15,X) = 1.707581 0.903613
R(15,Y) = 6.551164 3.466727
R(15,Z) = 0.000000 0.000000
R(16,X) = 5.099986 2.698796
R(16,Y) = 4.299317 2.275101
R(16,Z) = 0.000000 0.000000
R(17,X) = 1.973484 1.044323
R(17,Y) = -6.688050 -3.539164
R(17,Z) = 0.000000 0.000000
R(18,X) = 5.393994 2.854379
R(18,Y) = -4.428743 -2.343590
R(18,Z) = 0.000000 0.000000
R(19,X) = -4.900036 -2.592987
R(19,Y) = 4.167291 2.205235
R(19,Z) = 0.000000 0.000000
R(20,X) = -2.397753 -1.268836
R(20,Y) = 5.667584 2.999156
R(20,Z) = 1.639566 0.867621
R(21,X) = -2.397753 -1.268836
R(21,Y) = 5.667584 2.999156
R(21,Z) = -1.639566 -0.867621
Current energy : -885.3671137671
Energy change for the previous step:
Projected : 0.0010260170
Actual : -0.0000050869
Performing BFGS update.
Previous computed or guess Hessian on step 1.
Steps to be used in Hessian update: 8 7
Taking RFO optimization step.
Going to follow RFO solution 1.
Using RFO vector 1.
Determining step-restricting scale parameter for RS-RFO.
Maximum step size allowed 0.25000
Iter |step| alpha rfo_root
------------------------------------------------
0 0.81546 1.00000 1
1 0.52740 2.53955 1
2 0.36550 5.29304 1
3 0.28436 8.54880 1
4 0.25478 10.48407 1
5 0.25012 10.84648 1
6 0.25000 10.85582 1
------------------------------------------------
Norm of target step-size 0.25000
Projected energy change by RFO approximation: -0.0006117744
Back-transformation to cartesian coordinates...
Successfully converged to displaced geometry.
--- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG ---
---------------------------------------------------------------------------
Coordinate Previous Force Change New
---------- -------- ------ ------ ------
1 R(1,X) = -1.304713 -0.003729 0.010136 -1.294577
2 R(1,Y) = -0.175788 -0.001092 -0.018566 -0.194354
3 R(1,Z) = 0.000000 0.000000 0.000000 0.000000
4 R(2,X) = -0.736553 -0.000305 -0.002250 -0.738804
5 R(2,Y) = 1.120838 0.000699 -0.012989 1.107849
6 R(2,Z) = 0.000000 0.000000 0.000000 0.000000
7 R(3,X) = -0.544850 0.000918 0.021601 -0.523249
8 R(3,Y) = -1.337186 0.001102 -0.011074 -1.348259
9 R(3,Z) = 0.000000 0.000000 0.000000 0.000000
10 R(4,X) = -1.026740 0.000652 0.030887 -0.995852
11 R(4,Y) = -2.299925 0.001126 -0.015567 -2.315492
12 R(4,Z) = 0.000000 0.000000 0.000000 0.000000
13 R(5,X) = -1.534441 -0.001865 -0.015666 -1.550107
14 R(5,Y) = 2.397745 -0.002123 -0.021468 2.376277
15 R(5,Z) = 0.000000 0.000000 0.000000 0.000000
16 R(6,X) = 0.680065 0.003088 -0.002033 0.678032
17 R(6,Y) = 1.128856 0.003787 0.000913 1.129770
18 R(6,Z) = 0.000000 0.000000 -0.000000 -0.000000
19 R(7,X) = 1.457273 -0.001081 0.008478 1.465751
20 R(7,Y) = -0.016874 -0.000170 0.008038 -0.008835
21 R(7,Z) = 0.000000 0.000000 -0.000000 -0.000000
22 R(8,X) = -2.791091 0.004423 0.013355 -2.777736
23 R(8,Y) = -0.458618 -0.000083 -0.033185 -0.491803
24 R(8,Z) = 0.000000 0.000000 0.000000 0.000000
25 R(9,X) = 0.827745 0.000670 0.020610 0.848355
26 R(9,Y) = -1.241331 -0.000998 0.001814 -1.239516
27 R(9,Z) = 0.000000 0.000000 -0.000000 -0.000000
28 R(10,X) = 1.485806 -0.001060 -0.013336 1.472470
29 R(10,Y) = 2.397069 -0.004569 0.007426 2.404495
30 R(10,Z) = 0.000000 0.000000 -0.000000 -0.000000
31 R(11,X) = 2.531876 -0.001278 0.007634 2.539510
32 R(11,Y) = 0.054471 0.000250 0.018425 0.072896
33 R(11,Z) = 0.000000 0.000000 -0.000000 -0.000000
34 R(12,X) = 1.642828 0.000278 0.032457 1.675285
35 R(12,Y) = -2.477489 0.000105 0.009689 -2.467800
36 R(12,Z) = 0.000000 0.000000 -0.000000 -0.000000
37 R(13,X) = -3.586355 -0.000228 0.004014 -3.582340
38 R(13,Y) = 0.462743 -0.000481 -0.041023 0.421721
39 R(13,Z) = 0.000000 0.000000 0.000000 0.000000
40 R(14,X) = -3.114943 -0.000467 0.024720 -3.090223
41 R(14,Y) = -1.632963 0.000721 -0.036418 -1.669381
42 R(14,Z) = 0.000000 0.000000 0.000000 0.000000
43 R(15,X) = 0.903613 0.001757 -0.022538 0.881075
44 R(15,Y) = 3.466727 0.000084 0.002455 3.469182
45 R(15,Z) = 0.000000 0.000000 -0.000000 -0.000000
46 R(16,X) = 2.698796 -0.001338 -0.012296 2.686500
47 R(16,Y) = 2.275101 0.000603 0.018239 2.293339
48 R(16,Z) = 0.000000 0.000000 -0.000000 -0.000000
49 R(17,X) = 1.044323 0.000986 0.042693 1.087016
50 R(17,Y) = -3.539164 0.001220 0.003913 -3.535250
51 R(17,Z) = 0.000000 0.000000 -0.000000 -0.000000
52 R(18,X) = 2.854379 -0.001627 0.031163 2.885542
53 R(18,Y) = -2.343590 -0.000165 0.021322 -2.322267
54 R(18,Z) = 0.000000 0.000000 -0.000000 -0.000000
55 R(19,X) = -2.592987 0.001950 -0.013444 -2.606431
56 R(19,Y) = 2.205235 0.000340 -0.032085 2.173150
57 R(19,Z) = 0.000000 0.000000 0.000000 0.000000
58 R(20,X) = -1.268836 -0.000672 -0.022121 -1.290958
59 R(20,Y) = 2.999156 -0.000425 -0.018363 2.980793
60 R(20,Z) = 0.867621 -0.000977 -0.000321 0.867299
61 R(21,X) = -1.268836 -0.000672 -0.022121 -1.290958
62 R(21,Y) = 2.999156 -0.000425 -0.018363 2.980793
63 R(21,Z) = -0.867621 0.000977 0.000321 -0.867299
---------------------------------------------------------------------------
Successfully symmetrized geometry.
==> Convergence Check <==
Measures of convergence in internal coordinates in au.
Criteria marked as inactive (o), active & met (*), and active & unmet ( ).
---------------------------------------------------------------------------------------------
Step Total Energy Delta E MAX Force RMS Force MAX Disp RMS Disp
---------------------------------------------------------------------------------------------
Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o
---------------------------------------------------------------------------------------------
9 -885.36711377 -5.09e-06 5.55e-04 1.65e-04 o 8.07e-02 3.15e-02 o ~
---------------------------------------------------------------------------------------------
Writing optimization data to binary file.
Structure for next step:
Cartesian Geometry (in Angstrom)
C -1.2945771083 -0.1943537705 0.0000000000
C -0.7388038053 1.1078493518 0.0000000000
C -0.5232490067 -1.3482590615 0.0000000000
H -0.9958521958 -2.3154915986 0.0000000000
C -1.5501069979 2.3762773309 0.0000000000
C 0.6780319506 1.1297696649 0.0000000000
C 1.4657509148 -0.0088353979 0.0000000000
N -2.7777359960 -0.4918033816 0.0000000000
C 0.8483546603 -1.2395162724 0.0000000000
N 1.4724697764 2.4044947086 0.0000000000
H 2.5395096386 0.0728960615 0.0000000000
N 1.6752846434 -2.4677997724 0.0000000000
O -3.5823401454 0.4217205746 0.0000000000
O -3.0902231910 -1.6693813758 0.0000000000
O 0.8810751293 3.4691815473 0.0000000000
O 2.6865003026 2.2933390999 0.0000000000
O 1.0870162789 -3.5352503320 0.0000000000
O 2.8855418591 -2.3222673322 0.0000000000
H -2.6064314404 2.1731500458 0.0000000000
H -1.2909575260 2.9807930161 0.8672992756
H -1.2909575260 2.9807930161 -0.8672992756
--------------------------
OPTKING Finished Execution
--------------------------
Structure for next step:
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
C -1.303429746627 -0.188030510599 0.000000000000
C -0.747656441388 1.114172616765 0.000000000000
C -0.532101641948 -1.341935806186 0.000000000000
H -1.004704832859 -2.309168347038 0.000000000000
C -1.558959637143 2.382600600899 0.000000000000
C 0.669179320104 1.136092929939 0.000000000000
C 1.456898287387 -0.002512137299 0.000000000000
N -2.786588640130 -0.485480122886 0.000000000000
C 0.839502030419 -1.233193016616 0.000000000000
N 1.463617148992 2.410817978685 0.000000000000
H 2.530657015397 0.079219322432 0.000000000000
N 1.666432016828 -2.461476521509 0.000000000000
O -3.591192792718 0.428043836916 0.000000000000
O -3.099075836294 -1.663058121778 0.000000000000
O 0.872222499533 3.475504821543 0.000000000000
O 2.677647679932 2.299662369579 0.000000000000
O 1.078163649949 -3.528927085266 0.000000000000
O 2.876689237236 -2.315944080662 0.000000000000
H -2.615284083879 2.179473314941 0.000000000000
H -1.299810164301 2.987116288483 0.867299278994
H -1.299810164301 2.987116288483 -0.867299278994
gradient() will perform analytic gradient computation.
*** tstart() called on ac0007
*** at Fri May 13 16:10:05 2022
=> Loading Basis Set <=
Name: CC-PVTZ
Role: ORBITAL
Keyword: BASIS
atoms 1-3, 5-7, 9 entry C line 186 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz.gbs
atoms 4, 11, 19-21 entry H line 23 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz.gbs
atoms 8, 10, 12 entry N line 224 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz.gbs
atoms 13-18 entry O line 262 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz.gbs
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RKS Reference
38 Threads, 133514 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
C -1.303429746627 -0.188030510599 0.000000000000 12.000000000000
C -0.747656441388 1.114172616765 0.000000000000 12.000000000000
C -0.532101641948 -1.341935806186 0.000000000000 12.000000000000
H -1.004704832859 -2.309168347038 0.000000000000 1.007825032230
C -1.558959637143 2.382600600899 0.000000000000 12.000000000000
C 0.669179320104 1.136092929939 0.000000000000 12.000000000000
C 1.456898287387 -0.002512137299 0.000000000000 12.000000000000
N -2.786588640130 -0.485480122886 0.000000000000 14.003074004430
C 0.839502030419 -1.233193016616 0.000000000000 12.000000000000
N 1.463617148992 2.410817978685 0.000000000000 14.003074004430
H 2.530657015397 0.079219322432 0.000000000000 1.007825032230
N 1.666432016828 -2.461476521509 0.000000000000 14.003074004430
O -3.591192792718 0.428043836916 0.000000000000 15.994914619570
O -3.099075836294 -1.663058121778 0.000000000000 15.994914619570
O 0.872222499533 3.475504821543 0.000000000000 15.994914619570
O 2.677647679932 2.299662369579 0.000000000000 15.994914619570
O 1.078163649949 -3.528927085266 0.000000000000 15.994914619570
O 2.876689237236 -2.315944080662 0.000000000000 15.994914619570
H -2.615284083879 2.179473314941 0.000000000000 1.007825032230
H -1.299810164301 2.987116288483 0.867299278994 1.007825032230
H -1.299810164301 2.987116288483 -0.867299278994 1.007825032230
Running in cs symmetry.
Rotational constants: A = 0.01814 B = 0.01770 C = 0.00897 [cm^-1]
Rotational constants: A = 543.91512 B = 530.66592 C = 269.03802 [MHz]
Nuclear repulsion = 1098.097809992479824
Charge = 0
Multiplicity = 1
Electrons = 116
Nalpha = 58
Nbeta = 58
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is READ.
Energy threshold = 1.00e-06
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: CC-PVTZ
Blend: CC-PVTZ
Number of shells: 190
Number of basis function: 550
Number of Cartesian functions: 635
Spherical Harmonics?: true
Max angular momentum: 3
==> DFT Potential <==
=> Composite Functional: B3LYP <=
B3LYP Hyb-GGA Exchange-Correlation Functional
P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994)
Deriv = 1
GGA = TRUE
Meta = FALSE
Exchange Hybrid = TRUE
MP2 Hybrid = FALSE
=> Exchange Functionals <=
0.0800 Slater exchange
0.7200 Becke 88
=> Exact (HF) Exchange <=
0.2000 HF
=> Correlation Functionals <=
0.1900 Vosko, Wilk & Nusair (VWN5_RPA)
0.8100 Lee, Yang & Parr
=> Molecular Quadrature <=
Radial Scheme = TREUTLER
Pruning Scheme = FLAT
Nuclear Scheme = TREUTLER
BS radius alpha = 1
Pruning alpha = 1
Radial Points = 75
Spherical Points = 302
Total Points = 467596
Total Blocks = 3495
Max Points = 256
Max Functions = 412
=> Loading Basis Set <=
Name: (CC-PVTZ AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1-3, 5-7, 9 entry C line 125 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz-jkfit.gbs
atoms 4, 11, 19-21 entry H line 51 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz-jkfit.gbs
atoms 8, 10, 12 entry N line 177 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz-jkfit.gbs
atoms 13-18 entry O line 229 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz-jkfit.gbs
=> Loading Basis Set <=
Name: CC-PVTZ
Role: ORBITAL
Keyword: BASIS
atoms 1-3, 5-7, 9 entry C line 186 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz.gbs
atoms 4, 11, 19-21 entry H line 23 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz.gbs
atoms 8, 10, 12 entry N line 224 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz.gbs
atoms 13-18 entry O line 262 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz.gbs
Reading orbitals from file 180, no projection.
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A' 364 364 0 0 0 0
A" 186 186 0 0 0 0
-------------------------------------------------------
Total 550 550 58 58 58 0
-------------------------------------------------------
==> Integral Setup <==
DFHelper Memory: AOs need 2.597 GiB; user supplied 94.090 GiB. Using in-core AOs.
==> MemDFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 38
Memory [MiB]: 96347
Algorithm: Disk
Schwarz Cutoff: 1E-12
Mask sparsity (%): 23.5597
Fitting Condition: 1E-10
=> Auxiliary Basis Set <=
Basis Set: (CC-PVTZ AUX)
Blend: CC-PVTZ-JKFIT
Number of shells: 450
Number of basis function: 1414
Number of Cartesian functions: 1711
Spherical Harmonics?: true
Max angular momentum: 4
Cached 100.0% of DFT collocation blocks in 3.699 [GiB].
Minimum eigenvalue in the overlap matrix is 3.0304511504E-05.
Using Symmetric Orthogonalization.
SCF Guess: Orbitals guess was supplied from a previous computation.
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RKS iter 0: -885.36605364259162 -8.85366e+02 1.55500e-04
@DF-RKS iter 1: -885.36710444726225 -1.05080e-03 1.20101e-05 DIIS
@DF-RKS iter 2: -885.36706578207020 3.86652e-05 2.73381e-05 DIIS
@DF-RKS iter 3: -885.36711444994489 -4.86679e-05 4.93122e-06 DIIS
@DF-RKS iter 4: -885.36711515787249 -7.07928e-07 3.22455e-06 DIIS
@DF-RKS iter 5: -885.36711587317711 -7.15305e-07 9.10435e-07 DIIS
@DF-RKS iter 6: -885.36711591276980 -3.95927e-08 4.82315e-07 DIIS
@DF-RKS iter 7: -885.36711592611846 -1.33487e-08 1.76529e-07 DIIS
@DF-RKS iter 8: -885.36711592818835 -2.06990e-09 3.56671e-08 DIIS
@DF-RKS iter 9: -885.36711592825770 -6.93490e-11 1.02186e-08 DIIS
@DF-RKS iter 10: -885.36711592826396 -6.25278e-12 2.97921e-09 DIIS
Energy and wave function converged.
==> Post-Iterations <==
Orbital Energies [Eh]
---------------------
Doubly Occupied:
1Ap -19.197459 2Ap -19.196413 3Ap -19.195243
4Ap -19.194169 5Ap -19.194133 6Ap -19.193690
7Ap -14.596133 8Ap -14.593379 9Ap -14.590887
10Ap -10.297422 11Ap -10.294980 12Ap -10.288514
13Ap -10.287410 14Ap -10.258561 15Ap -10.258470
16Ap -10.202347 17Ap -1.273228 18Ap -1.270620
19Ap -1.268297 20Ap -1.098100 21Ap -1.096123
22Ap -1.095618 23Ap -0.960159 24Ap -0.877743
25Ap -0.871430 26Ap -0.793927 27Ap -0.760235
28Ap -0.748678 29Ap -0.707560 30Ap -0.634359
31Ap -0.630610 32Ap -0.602973 1App -0.580066
33Ap -0.576904 2App -0.575335 3App -0.573551
34Ap -0.572513 35Ap -0.565002 36Ap -0.550335
37Ap -0.546623 38Ap -0.528781 39Ap -0.526135
4App -0.468954 40Ap -0.456545 41Ap -0.441636
42Ap -0.430884 5App -0.429402 43Ap -0.360073
6App -0.355645 7App -0.351547 8App -0.350227
44Ap -0.346464 45Ap -0.342820 9App -0.337490
46Ap -0.333969 47Ap -0.331519 10App -0.329100
48Ap -0.321381
Virtual:
11App -0.136680 12App -0.133603 13App -0.114076
14App -0.041855 15App -0.037748 49Ap 0.025300
50Ap 0.038193 51Ap 0.071012 52Ap 0.075221
16App 0.078086 53Ap 0.099675 54Ap 0.114737
17App 0.120438 55Ap 0.125561 56Ap 0.137264
57Ap 0.164377 58Ap 0.166703 59Ap 0.177391
18App 0.208286 60Ap 0.214636 61Ap 0.231020
19App 0.234250 62Ap 0.244706 63Ap 0.248454
64Ap 0.260646 65Ap 0.270507 20App 0.275924
66Ap 0.287634 67Ap 0.298949 21App 0.300639
68Ap 0.305517 69Ap 0.311861 70Ap 0.313878
71Ap 0.336215 72Ap 0.342567 22App 0.346329
73Ap 0.349475 23App 0.366940 74Ap 0.369975
75Ap 0.381884 24App 0.402049 76Ap 0.412722
77Ap 0.423043 25App 0.432359 78Ap 0.432739
79Ap 0.440969 80Ap 0.447979 26App 0.453545
81Ap 0.457159 82Ap 0.462915 83Ap 0.474766
84Ap 0.489398 27App 0.506402 85Ap 0.509321
86Ap 0.521654 28App 0.522158 87Ap 0.535291
29App 0.535365 88Ap 0.548196 30App 0.568491
89Ap 0.574957 90Ap 0.599047 91Ap 0.606421
31App 0.613101 32App 0.617177 92Ap 0.628357
93Ap 0.637205 33App 0.638720 34App 0.643944
94Ap 0.645897 95Ap 0.647994 35App 0.665462
96Ap 0.667725 97Ap 0.679639 36App 0.690740
98Ap 0.699581 99Ap 0.715422 37App 0.716770
38App 0.728298 100Ap 0.729328 101Ap 0.741553
102Ap 0.756263 39App 0.759436 40App 0.771279
103Ap 0.792976 104Ap 0.801338 105Ap 0.814268
106Ap 0.822653 41App 0.845031 107Ap 0.859839
108Ap 0.863538 109Ap 0.879081 110Ap 0.896242
42App 0.900817 111Ap 0.918818 112Ap 0.927235
43App 0.927252 44App 0.931400 113Ap 0.939318
114Ap 0.950895 45App 0.969116 115Ap 0.974463
116Ap 0.997340 46App 1.001606 117Ap 1.005894
118Ap 1.018268 47App 1.031275 119Ap 1.034402
48App 1.053313 49App 1.054377 50App 1.074047
120Ap 1.081847 121Ap 1.104257 122Ap 1.111965
51App 1.148274 123Ap 1.159358 52App 1.162922
124Ap 1.175832 125Ap 1.210554 126Ap 1.234150
53App 1.235038 127Ap 1.242385 128Ap 1.268658
54App 1.282026 129Ap 1.289494 55App 1.293836
56App 1.310761 130Ap 1.323359 131Ap 1.344366
132Ap 1.375566 57App 1.390980 133Ap 1.396875
58App 1.406667 134Ap 1.412167 135Ap 1.415942
136Ap 1.453975 137Ap 1.468037 138Ap 1.475196
59App 1.479736 139Ap 1.484556 60App 1.485318
140Ap 1.492895 61App 1.504214 141Ap 1.515744
142Ap 1.518228 62App 1.529296 143Ap 1.537962
144Ap 1.553446 145Ap 1.571709 146Ap 1.589056
147Ap 1.597001 63App 1.613066 64App 1.633745
65App 1.642470 148Ap 1.647297 149Ap 1.660126
150Ap 1.691626 66App 1.698039 151Ap 1.700933
152Ap 1.701655 153Ap 1.745430 154Ap 1.768357
155Ap 1.789275 156Ap 1.790574 157Ap 1.824769
158Ap 1.838091 159Ap 1.880603 67App 1.904889
160Ap 1.914042 68App 1.953707 161Ap 1.968118
69App 1.982214 162Ap 1.991112 70App 1.997996
163Ap 2.042286 71App 2.066743 164Ap 2.078341
72App 2.078593 73App 2.117258 165Ap 2.125947
74App 2.140331 75App 2.155487 166Ap 2.171830
167Ap 2.185029 168Ap 2.196136 169Ap 2.207338
76App 2.207676 170Ap 2.228970 77App 2.234857
171Ap 2.241576 172Ap 2.247557 173Ap 2.264633
174Ap 2.288182 175Ap 2.301743 78App 2.310066
176Ap 2.313573 177Ap 2.333209 178Ap 2.347081
179Ap 2.387414 180Ap 2.409190 79App 2.412963
80App 2.413844 81App 2.457937 181Ap 2.458484
182Ap 2.469796 183Ap 2.477424 184Ap 2.506158
82App 2.544343 185Ap 2.556784 83App 2.617960
186Ap 2.629495 187Ap 2.638311 84App 2.643629
85App 2.663219 188Ap 2.665265 86App 2.686202
189Ap 2.686303 87App 2.726628 190Ap 2.727246
88App 2.736763 191Ap 2.758607 192Ap 2.775974
89App 2.779852 90App 2.804734 193Ap 2.826853
91App 2.839494 194Ap 2.850318 195Ap 2.863895
92App 2.866057 196Ap 2.866061 93App 2.878982
94App 2.887245 197Ap 2.891442 95App 2.910540
198Ap 2.922488 96App 2.925711 199Ap 2.935722
200Ap 2.948469 201Ap 2.981376 97App 2.981443
202Ap 2.991347 203Ap 3.006037 204Ap 3.006538
98App 3.015512 205Ap 3.035865 99App 3.047338
206Ap 3.052771 100App 3.085581 207Ap 3.093371
208Ap 3.102069 101App 3.121631 209Ap 3.135276
210Ap 3.154019 102App 3.160941 103App 3.165609
211Ap 3.175131 212Ap 3.241889 104App 3.248635
213Ap 3.263029 105App 3.291314 214Ap 3.296776
106App 3.315596 215Ap 3.319053 216Ap 3.324349
107App 3.342622 217Ap 3.364143 218Ap 3.369430
108App 3.371091 219Ap 3.390784 220Ap 3.413949
221Ap 3.416844 109App 3.431468 222Ap 3.449659
110App 3.450510 111App 3.468935 112App 3.479576
223Ap 3.503799 224Ap 3.520509 113App 3.564709
225Ap 3.582130 226Ap 3.598849 114App 3.601383
227Ap 3.604316 115App 3.610977 116App 3.623504
117App 3.639871 228Ap 3.665205 118App 3.668294
119App 3.684290 229Ap 3.706372 230Ap 3.729939
120App 3.743360 121App 3.746592 231Ap 3.765168
232Ap 3.786313 233Ap 3.800362 234Ap 3.817449
122App 3.819140 235Ap 3.836403 236Ap 3.848671
237Ap 3.869087 238Ap 3.875935 239Ap 3.885848
123App 3.898084 240Ap 3.900000 124App 3.934730
241Ap 3.936231 125App 3.949552 242Ap 3.968987
126App 3.978132 243Ap 3.980566 127App 3.999152
128App 4.006316 244Ap 4.006868 245Ap 4.014885
129App 4.026272 246Ap 4.028733 247Ap 4.037354
248Ap 4.067003 249Ap 4.083960 130App 4.086882
131App 4.110828 250Ap 4.117139 132App 4.124609
251Ap 4.128531 133App 4.140512 252Ap 4.157585
253Ap 4.171934 254Ap 4.200350 134App 4.204914
255Ap 4.219567 256Ap 4.223515 135App 4.231813
257Ap 4.232213 136App 4.257446 258Ap 4.258818
259Ap 4.284375 137App 4.284770 260Ap 4.314733
138App 4.357906 261Ap 4.375631 262Ap 4.390931
139App 4.404307 263Ap 4.442731 140App 4.457675
264Ap 4.468471 265Ap 4.480186 266Ap 4.503473
141App 4.532160 267Ap 4.564237 268Ap 4.573154
269Ap 4.580733 270Ap 4.588108 142App 4.596061
271Ap 4.605665 272Ap 4.606496 143App 4.626764
144App 4.660708 145App 4.662773 273Ap 4.664020
146App 4.699651 274Ap 4.699997 275Ap 4.718536
147App 4.736255 148App 4.738135 276Ap 4.747696
149App 4.780983 277Ap 4.794490 150App 4.807981
278Ap 4.810123 279Ap 4.834396 280Ap 4.873931
151App 4.876075 281Ap 4.897625 282Ap 4.944266
283Ap 4.948235 284Ap 5.005818 285Ap 5.020276
286Ap 5.039552 152App 5.062055 287Ap 5.066256
153App 5.077418 288Ap 5.085723 154App 5.092395
155App 5.093990 289Ap 5.100432 156App 5.107695
157App 5.111115 158App 5.126445 290Ap 5.127037
291Ap 5.141859 292Ap 5.156260 159App 5.170359
293Ap 5.175825 294Ap 5.215887 295Ap 5.223636
160App 5.229637 296Ap 5.241654 297Ap 5.259149
161App 5.272120 298Ap 5.274847 162App 5.275440
299Ap 5.282163 300Ap 5.289501 163App 5.293641
164App 5.300452 301Ap 5.339166 302Ap 5.355186
303Ap 5.405010 304Ap 5.441299 305Ap 5.475699
306Ap 5.481100 307Ap 5.546193 165App 5.577876
166App 5.588353 167App 5.603836 308Ap 5.609218
309Ap 5.614927 310Ap 5.632050 311Ap 5.654986
312Ap 5.717829 313Ap 5.806729 314Ap 5.826466
168App 5.834718 315Ap 5.897000 316Ap 5.926250
317Ap 5.967202 318Ap 6.002524 319Ap 6.055716
320Ap 6.158827 169App 6.195750 170App 6.212280
171App 6.221164 172App 6.248762 173App 6.257900
174App 6.284669 175App 6.310693 176App 6.312887
321Ap 6.319285 177App 6.322091 322Ap 6.377212
323Ap 6.380557 324Ap 6.398267 178App 6.418342
179App 6.435540 325Ap 6.438674 180App 6.440619
326Ap 6.449271 327Ap 6.459599 328Ap 6.495756
329Ap 6.514719 330Ap 6.539182 331Ap 6.626059
332Ap 6.650922 333Ap 6.690618 181App 6.816717
182App 6.819639 183App 6.823675 184App 6.839132
185App 6.842701 186App 6.848268 334Ap 6.853456
335Ap 6.867333 336Ap 6.911840 337Ap 7.049453
338Ap 7.059143 339Ap 7.065810 340Ap 7.161651
341Ap 7.164357 342Ap 7.178107 343Ap 7.190307
344Ap 7.201785 345Ap 7.216958 346Ap 7.496736
347Ap 7.523423 348Ap 7.572892 349Ap 8.125541
350Ap 9.224592 351Ap 9.370849 352Ap 9.426686
353Ap 11.760892 354Ap 11.947686 355Ap 12.395710
356Ap 12.660850 357Ap 12.894487 358Ap 13.374588
359Ap 13.500084 360Ap 13.584570 361Ap 13.663123
362Ap 14.034718 363Ap 14.204536 364Ap 15.141339
Final Occupation by Irrep:
Ap App
DOCC [ 48, 10 ]
@DF-RKS Final Energy: -885.36711592826396
=> Energetics <=
Nuclear Repulsion Energy = 1098.0978099924798244
One-Electron Energy = -3387.6318051841221859
Two-Electron Energy = 1494.7554430611419320
DFT Exchange-Correlation Energy = -90.5885637977636975
Empirical Dispersion Energy = 0.0000000000000000
VV10 Nonlocal Energy = 0.0000000000000000
Total Energy = -885.3671159282639564
Computation Completed
Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0]
Properties computed using the SCF density matrix
Nuclear Dipole Moment: [e a0]
X: -3.4554 Y: 5.5486 Z: 0.0000
Electronic Dipole Moment: [e a0]
X: 3.0840 Y: -4.9994 Z: 0.0000
Dipole Moment: [e a0]
X: -0.3713 Y: 0.5492 Z: 0.0000 Total: 0.6629
Dipole Moment: [D]
X: -0.9438 Y: 1.3959 Z: 0.0000 Total: 1.6850
*** tstop() called on ac0007 at Fri May 13 16:10:34 2022
Module time:
user time = 287.08 seconds = 4.78 minutes
system time = 16.74 seconds = 0.28 minutes
total time = 29 seconds = 0.48 minutes
Total time:
user time = 4985.40 seconds = 83.09 minutes
system time = 217.45 seconds = 3.62 minutes
total time = 435 seconds = 7.25 minutes
*** tstart() called on ac0007
*** at Fri May 13 16:10:34 2022
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
C -1.303429746627 -0.188030510599 0.000000000000 12.000000000000
C -0.747656441388 1.114172616765 0.000000000000 12.000000000000
C -0.532101641948 -1.341935806186 0.000000000000 12.000000000000
H -1.004704832859 -2.309168347038 0.000000000000 1.007825032230
C -1.558959637143 2.382600600899 0.000000000000 12.000000000000
C 0.669179320104 1.136092929939 0.000000000000 12.000000000000
C 1.456898287387 -0.002512137299 0.000000000000 12.000000000000
N -2.786588640130 -0.485480122886 0.000000000000 14.003074004430
C 0.839502030419 -1.233193016616 0.000000000000 12.000000000000
N 1.463617148992 2.410817978685 0.000000000000 14.003074004430
H 2.530657015397 0.079219322432 0.000000000000 1.007825032230
N 1.666432016828 -2.461476521509 0.000000000000 14.003074004430
O -3.591192792718 0.428043836916 0.000000000000 15.994914619570
O -3.099075836294 -1.663058121778 0.000000000000 15.994914619570
O 0.872222499533 3.475504821543 0.000000000000 15.994914619570
O 2.677647679932 2.299662369579 0.000000000000 15.994914619570
O 1.078163649949 -3.528927085266 0.000000000000 15.994914619570
O 2.876689237236 -2.315944080662 0.000000000000 15.994914619570
H -2.615284083879 2.179473314941 0.000000000000 1.007825032230
H -1.299810164301 2.987116288483 0.867299278994 1.007825032230
H -1.299810164301 2.987116288483 -0.867299278994 1.007825032230
Nuclear repulsion = 1098.097809992479824
==> Basis Set <==
Basis Set: CC-PVTZ
Blend: CC-PVTZ
Number of shells: 190
Number of basis function: 550
Number of Cartesian functions: 635
Spherical Harmonics?: true
Max angular momentum: 3
==> DFJKGrad: Density-Fitted SCF Gradients <==
Gradient: 1
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 38
Integrals threads: 38
Memory [MiB]: 100135
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-10
=> Auxiliary Basis Set <=
Basis Set: (CC-PVTZ AUX)
Blend: CC-PVTZ-JKFIT
Number of shells: 450
Number of basis function: 1414
Number of Cartesian functions: 1711
Spherical Harmonics?: true
Max angular momentum: 4
==> DFT Potential <==
=> Composite Functional: B3LYP <=
B3LYP Hyb-GGA Exchange-Correlation Functional
P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994)
Deriv = 1
GGA = TRUE
Meta = FALSE
Exchange Hybrid = TRUE
MP2 Hybrid = FALSE
=> Exchange Functionals <=
0.0800 Slater exchange
0.7200 Becke 88
=> Exact (HF) Exchange <=
0.2000 HF
=> Correlation Functionals <=
0.1900 Vosko, Wilk & Nusair (VWN5_RPA)
0.8100 Lee, Yang & Parr
=> Molecular Quadrature <=
Radial Scheme = TREUTLER
Pruning Scheme = FLAT
Nuclear Scheme = TREUTLER
BS radius alpha = 1
Pruning alpha = 1
Radial Points = 75
Spherical Points = 302
Total Points = 467596
Total Blocks = 3495
Max Points = 256
Max Functions = 412
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 0.000148512340 0.000071032803 0.000000000000
2 0.000046343202 -0.000063797564 0.000000000000
3 -0.000075048769 -0.000089818947 0.000000000000
4 -0.000047962699 -0.000072518425 0.000000000000
5 -0.000079977749 0.000114319652 0.000000000000
6 -0.000109942653 -0.000094427159 0.000000000000
7 0.000114459126 0.000094872182 0.000000000000
8 -0.000181382806 -0.000015645762 0.000000000000
9 -0.000011656284 -0.000035435365 0.000000000000
10 0.000158723555 0.000246078276 0.000000000000
11 0.000079259534 -0.000018900486 0.000000000000
12 -0.000059086518 0.000022581921 0.000000000000
13 -0.000151105093 0.000262904840 0.000000000000
14 -0.000024892363 -0.000266279886 0.000000000000
15 -0.000030542189 0.000074691422 0.000000000000
16 0.000142582824 -0.000057607969 0.000000000000
17 -0.000142575624 -0.000236615215 0.000000000000
18 0.000273503619 0.000014421670 0.000000000000
19 -0.000111400224 0.000019753700 0.000000000000
20 0.000008870756 0.000044644300 0.000016704816
21 0.000008870756 0.000044644300 -0.000016704816
*** tstop() called on ac0007 at Fri May 13 16:10:47 2022
Module time:
user time = 195.52 seconds = 3.26 minutes
system time = 2.78 seconds = 0.05 minutes
total time = 13 seconds = 0.22 minutes
Total time:
user time = 5180.92 seconds = 86.35 minutes
system time = 220.23 seconds = 3.67 minutes
total time = 448 seconds = 7.47 minutes
-----------------------------------------
OPTKING 2.0: for geometry optimizations
- R.A. King, Bethel University
-----------------------------------------
dynamic level = 0
conv_max_force = 3.00e-04
conv_rms_force = 0.00e+00
conv_max_DE = 1.00e-06
conv_max_disp = 1.20e-03
conv_rms_disp = 0.00e+00
SD Hessian = 1.00e+00
scale_connectivity = 1.30e+00
interfragment_scale_connectivity = 1.80e+00
fragment_mode = single
interfragment_mode = fixed
intcos_generate_exit = false
print_params = true
print_lvl = 1
ensure_bt_convergence = false
rfo_follow_root = false
rfo_root = 0
rfo_normalization_max = 1.00e+02
rsrfo_alpha_max = 1.000e+08
step_type = RFO
opt. coordinates = Cartesian
linesearch_static_N = 8
linesearch_static_min = 1.000e-03
linesearch_static_max = 1.000e-01
consecutive_backsteps = 0
intrafragment_H = Lindh
interfragment_H = Default
H_update = BFGS
H_update_use_last = 2
freeze_intrafragment = false
intrafragment_step_limit= 2.50e-01
interfragment_step_limit= 5.00e-01
add_auxiliary_bonds = true
H_guess_every = false
auxiliary_bond_factor = 2.50e+00
H_update_limit = true
H_update_limit_scale = 5.00e-01
H_update_limit_max = 1.00e+00
H_update_den_tol = 1.00e-07
interfragment_distance_inverse= false
write_final_step_geometry= false
maximum_H_bond_distance= 4.30e+00
read_cartesian_H = false
fb_fragments = false
fb_fragments_only = false
frozen_distance:
frozen_bend:
frozen_dihedral:
frozen_cartesian:
fixed_distance:
fixed_bend:
fixed_dihedral:
print_trajectory_xyz_file = false
Previous internal coordinate definitions found.
---Fragment 1 Geometry and Gradient---
C -2.4631252449 -0.3553261683 0.0000000000
C -1.4128659102 2.1054811022 0.0000000000
C -1.0055263742 -2.5358911516 0.0000000000
H -1.8986169710 -4.3636957535 0.0000000000
C -2.9460067548 4.5024626021 0.0000000000
C 1.2645656438 2.1469044907 0.0000000000
C 2.7531387558 -0.0047472515 0.0000000000
N -5.2658893542 -0.9174244716 0.0000000000
C 1.5864289193 -2.3303970612 0.0000000000
N 2.7658355641 4.5557857180 0.0000000000
H 4.7822486766 0.1497028232 0.0000000000
N 3.1491001185 -4.6515164899 0.0000000000
O -6.7863708420 0.8088856215 0.0000000000
O -5.8564045726 -3.1427243809 0.0000000000
O 1.6482616446 6.5677522604 0.0000000000
O 5.0600207755 4.3457320595 0.0000000000
O 2.0374340168 -6.6687057079 0.0000000000
O 5.4361548064 -4.3765000343 0.0000000000
H -4.9421706588 4.1186076630 0.0000000000
H -2.4562852256 5.6448316901 1.6389581061
H -2.4562852256 5.6448316901 -1.6389581061
0.0001485123 0.0000710328 0.0000000000
0.0000463432 -0.0000637976 0.0000000000
-0.0000750488 -0.0000898189 0.0000000000
-0.0000479627 -0.0000725184 0.0000000000
-0.0000799777 0.0001143197 0.0000000000
-0.0001099427 -0.0000944272 0.0000000000
0.0001144591 0.0000948722 0.0000000000
-0.0001813828 -0.0000156458 0.0000000000
-0.0000116563 -0.0000354354 0.0000000000
0.0001587236 0.0002460783 0.0000000000
0.0000792595 -0.0000189005 0.0000000000
-0.0000590865 0.0000225819 0.0000000000
-0.0001511051 0.0002629048 0.0000000000
-0.0000248924 -0.0002662799 0.0000000000
-0.0000305422 0.0000746914 0.0000000000
0.0001425828 -0.0000576080 0.0000000000
-0.0001425756 -0.0002366152 0.0000000000
0.0002735036 0.0000144217 0.0000000000
-0.0001114002 0.0000197537 0.0000000000
0.0000088708 0.0000446443 0.0000167048
0.0000088708 0.0000446443 -0.0000167048
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,X) = -2.463125 -1.303430
R(1,Y) = -0.355326 -0.188031
R(1,Z) = 0.000000 0.000000
R(2,X) = -1.412866 -0.747656
R(2,Y) = 2.105481 1.114173
R(2,Z) = 0.000000 0.000000
R(3,X) = -1.005526 -0.532102
R(3,Y) = -2.535891 -1.341936
R(3,Z) = 0.000000 0.000000
R(4,X) = -1.898617 -1.004705
R(4,Y) = -4.363696 -2.309168
R(4,Z) = 0.000000 0.000000
R(5,X) = -2.946007 -1.558960
R(5,Y) = 4.502463 2.382601
R(5,Z) = 0.000000 0.000000
R(6,X) = 1.264566 0.669179
R(6,Y) = 2.146904 1.136093
R(6,Z) = 0.000000 0.000000
R(7,X) = 2.753139 1.456898
R(7,Y) = -0.004747 -0.002512
R(7,Z) = 0.000000 0.000000
R(8,X) = -5.265889 -2.786589
R(8,Y) = -0.917424 -0.485480
R(8,Z) = 0.000000 0.000000
R(9,X) = 1.586429 0.839502
R(9,Y) = -2.330397 -1.233193
R(9,Z) = 0.000000 0.000000
R(10,X) = 2.765836 1.463617
R(10,Y) = 4.555786 2.410818
R(10,Z) = 0.000000 0.000000
R(11,X) = 4.782249 2.530657
R(11,Y) = 0.149703 0.079219
R(11,Z) = 0.000000 0.000000
R(12,X) = 3.149100 1.666432
R(12,Y) = -4.651516 -2.461477
R(12,Z) = 0.000000 0.000000
R(13,X) = -6.786371 -3.591193
R(13,Y) = 0.808886 0.428044
R(13,Z) = 0.000000 0.000000
R(14,X) = -5.856405 -3.099076
R(14,Y) = -3.142724 -1.663058
R(14,Z) = 0.000000 0.000000
R(15,X) = 1.648262 0.872222
R(15,Y) = 6.567752 3.475505
R(15,Z) = 0.000000 0.000000
R(16,X) = 5.060021 2.677648
R(16,Y) = 4.345732 2.299662
R(16,Z) = 0.000000 0.000000
R(17,X) = 2.037434 1.078164
R(17,Y) = -6.668706 -3.528927
R(17,Z) = 0.000000 0.000000
R(18,X) = 5.436155 2.876689
R(18,Y) = -4.376500 -2.315944
R(18,Z) = 0.000000 0.000000
R(19,X) = -4.942171 -2.615284
R(19,Y) = 4.118608 2.179473
R(19,Z) = 0.000000 0.000000
R(20,X) = -2.456285 -1.299810
R(20,Y) = 5.644832 2.987116
R(20,Z) = 1.638958 0.867299
R(21,X) = -2.456285 -1.299810
R(21,Y) = 5.644832 2.987116
R(21,Z) = -1.638958 -0.867299
Current energy : -885.3671159283
Energy change for the previous step:
Projected : -0.0006117744
Actual : -0.0000021612
Energy ratio indicates iffy step: Trust radius decreased to 6.250e-02.
Performing BFGS update.
Previous computed or guess Hessian on step 1.
Steps to be used in Hessian update: 9 8
Taking RFO optimization step.
Going to follow RFO solution 1.
Using RFO vector 1.
Determining step-restricting scale parameter for RS-RFO.
Maximum step size allowed 0.06250
Iter |step| alpha rfo_root
------------------------------------------------
0 0.81603 1.00000 1
1 0.48275 3.03430 1
2 0.28652 8.39308 1
3 0.17374 20.69141 1
4 0.11118 43.66319 1
5 0.07911 74.50428 1
6 0.06577 98.40733 1
7 0.06268 105.69133 1
8 0.06250 106.13990 1
------------------------------------------------
Norm of target step-size 0.06250
Projected energy change by RFO approximation: -0.0000890108
Back-transformation to cartesian coordinates...
Successfully converged to displaced geometry.
--- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG ---
---------------------------------------------------------------------------
Coordinate Previous Force Change New
---------- -------- ------ ------ ------
1 R(1,X) = -1.303430 -0.001224 0.002779 -1.300651
2 R(1,Y) = -0.188031 -0.000585 -0.004430 -0.192460
3 R(1,Z) = 0.000000 0.000000 -0.000000 -0.000000
4 R(2,X) = -0.747656 -0.000382 -0.000347 -0.748004
5 R(2,Y) = 1.114173 0.000526 -0.003378 1.110794
6 R(2,Z) = 0.000000 0.000000 -0.000000 -0.000000
7 R(3,X) = -0.532102 0.000618 0.005589 -0.526512
8 R(3,Y) = -1.341936 0.000740 -0.002157 -1.344093
9 R(3,Z) = 0.000000 0.000000 -0.000000 -0.000000
10 R(4,X) = -1.004705 0.000395 0.008007 -0.996698
11 R(4,Y) = -2.309168 0.000597 -0.002970 -2.312138
12 R(4,Z) = 0.000000 0.000000 -0.000000 -0.000000
13 R(5,X) = -1.558960 0.000659 -0.003314 -1.562273
14 R(5,Y) = 2.382601 -0.000942 -0.006062 2.376538
15 R(5,Z) = 0.000000 0.000000 -0.000000 -0.000000
16 R(6,X) = 0.669179 0.000906 -0.000599 0.668580
17 R(6,Y) = 1.136093 0.000778 0.000080 1.136173
18 R(6,Z) = 0.000000 0.000000 -0.000000 -0.000000
19 R(7,X) = 1.456898 -0.000943 0.001615 1.458513
20 R(7,Y) = -0.002512 -0.000782 0.002024 -0.000488
21 R(7,Z) = 0.000000 0.000000 0.000000 0.000000
22 R(8,X) = -2.786589 0.001494 0.004563 -2.782025
23 R(8,Y) = -0.485480 0.000129 -0.007844 -0.493324
24 R(8,Z) = 0.000000 0.000000 -0.000000 -0.000000
25 R(9,X) = 0.839502 0.000096 0.004939 0.844441
26 R(9,Y) = -1.233193 0.000292 0.000821 -1.232372
27 R(9,Z) = 0.000000 0.000000 0.000000 0.000000
28 R(10,X) = 1.463617 -0.001308 -0.003932 1.459686
29 R(10,Y) = 2.410818 -0.002027 0.000824 2.411642
30 R(10,Z) = 0.000000 0.000000 0.000000 0.000000
31 R(11,X) = 2.530657 -0.000653 0.001089 2.531746
32 R(11,Y) = 0.079219 0.000156 0.004728 0.083947
33 R(11,Z) = 0.000000 0.000000 0.000000 0.000000
34 R(12,X) = 1.666432 0.000487 0.007581 1.674013
35 R(12,Y) = -2.461477 -0.000186 0.003231 -2.458246
36 R(12,Z) = 0.000000 0.000000 0.000000 0.000000
37 R(13,X) = -3.591193 0.001245 0.002392 -3.588801
38 R(13,Y) = 0.428044 -0.002166 -0.010045 0.417999
39 R(13,Z) = 0.000000 0.000000 -0.000000 -0.000000
40 R(14,X) = -3.099076 0.000205 0.007128 -3.091948
41 R(14,Y) = -1.663058 0.002194 -0.008238 -1.671296
42 R(14,Z) = 0.000000 0.000000 -0.000000 -0.000000
43 R(15,X) = 0.872222 0.000252 -0.006137 0.866086
44 R(15,Y) = 3.475505 -0.000615 -0.000549 3.474956
45 R(15,Z) = 0.000000 0.000000 0.000000 0.000000
46 R(16,X) = 2.677648 -0.001175 -0.003879 2.673769
47 R(16,Y) = 2.299662 0.000475 0.003815 2.303477
48 R(16,Z) = 0.000000 0.000000 0.000000 0.000000
49 R(17,X) = 1.078164 0.001175 0.010283 1.088447
50 R(17,Y) = -3.528927 0.001949 0.002112 -3.526815
51 R(17,Z) = 0.000000 0.000000 0.000000 0.000000
52 R(18,X) = 2.876689 -0.002253 0.006898 2.883587
53 R(18,Y) = -2.315944 -0.000119 0.006073 -2.309871
54 R(18,Z) = 0.000000 0.000000 0.000000 0.000000
55 R(19,X) = -2.615284 0.000918 -0.002331 -2.617615
56 R(19,Y) = 2.179473 -0.000163 -0.008636 2.170838
57 R(19,Z) = 0.000000 0.000000 -0.000000 -0.000000
58 R(20,X) = -1.299810 -0.000073 -0.005035 -1.304845
59 R(20,Y) = 2.987116 -0.000368 -0.005390 2.981726
60 R(20,Z) = 0.867299 -0.000138 -0.000172 0.867127
61 R(21,X) = -1.299810 -0.000073 -0.005035 -1.304845
62 R(21,Y) = 2.987116 -0.000368 -0.005390 2.981726
63 R(21,Z) = -0.867299 0.000138 0.000172 -0.867127
---------------------------------------------------------------------------
Successfully symmetrized geometry.
==> Convergence Check <==
Measures of convergence in internal coordinates in au.
Criteria marked as inactive (o), active & met (*), and active & unmet ( ).
---------------------------------------------------------------------------------------------
Step Total Energy Delta E MAX Force RMS Force MAX Disp RMS Disp
---------------------------------------------------------------------------------------------
Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o
---------------------------------------------------------------------------------------------
10 -885.36711593 -2.16e-06 2.74e-04 * 9.84e-05 o 1.94e-02 7.87e-03 o ~
---------------------------------------------------------------------------------------------
Writing optimization data to binary file.
Structure for next step:
Cartesian Geometry (in Angstrom)
C -1.3006505761 -0.1924602088 0.0000000000
C -0.7480037658 1.1107942178 0.0000000000
C -0.5265123773 -1.3440930534 0.0000000000
H -0.9966977154 -2.3121384554 0.0000000000
C -1.5622733679 2.3765381061 0.0000000000
C 0.6685803542 1.1361725728 0.0000000000
C 1.4585128246 -0.0004884839 0.0000000000
N -2.7820253678 -0.4933236433 0.0000000000
C 0.8444406058 -1.2323722259 0.0000000000
N 1.4596855883 2.4116423839 0.0000000000
H 2.5317456521 0.0839474130 0.0000000000
N 1.6740130058 -2.4582457024 0.0000000000
O -3.5888010449 0.4179988674 0.0000000000
O -3.0919475582 -1.6712956790 0.0000000000
O 0.8660856005 3.4749560703 0.0000000000
O 2.6737689886 2.3034769583 0.0000000000
O 1.0884468619 -3.5268149794 0.0000000000
O 2.8835869592 -2.3098713577 0.0000000000
H -2.6176147531 2.1708376641 0.0000000000
H -1.3048449738 2.9817263630 0.8671274843
H -1.3048449738 2.9817263630 -0.8671274843
--------------------------
OPTKING Finished Execution
--------------------------
Structure for next step:
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
C -1.302881648395 -0.190974143377 0.000000000000
C -0.750234835961 1.112280288342 0.000000000000
C -0.528743446599 -1.342606992431 0.000000000000
H -0.998928786501 -2.310652398314 0.000000000000
C -1.564504441208 2.378024181658 0.000000000000
C 0.666349289645 1.137658643442 0.000000000000
C 1.456281763132 0.000997582331 0.000000000000
N -2.784256445909 -0.491837579009 0.000000000000
C 0.842209541871 -1.230886164492 0.000000000000
N 1.457454526872 2.413128459545 0.000000000000
H 2.529514594856 0.085433479508 0.000000000000
N 1.671781945139 -2.456759645825 0.000000000000
O -3.591032126231 0.419484935218 0.000000000000
O -3.094178637575 -1.669809619412 0.000000000000
O 0.863854536721 3.476442150174 0.000000000000
O 2.671537931918 2.304963033557 0.000000000000
O 1.086215799006 -3.525328927012 0.000000000000
O 2.881355903374 -2.308385300562 0.000000000000
H -2.619845830584 2.172323738788 0.000000000000
H -1.307076046104 2.983212440883 0.867127487702
H -1.307076046104 2.983212440883 -0.867127487702
gradient() will perform analytic gradient computation.
*** tstart() called on ac0007
*** at Fri May 13 16:10:47 2022
=> Loading Basis Set <=
Name: CC-PVTZ
Role: ORBITAL
Keyword: BASIS
atoms 1-3, 5-7, 9 entry C line 186 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz.gbs
atoms 4, 11, 19-21 entry H line 23 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz.gbs
atoms 8, 10, 12 entry N line 224 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz.gbs
atoms 13-18 entry O line 262 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz.gbs
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RKS Reference
38 Threads, 133514 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
C -1.302881648395 -0.190974143377 0.000000000000 12.000000000000
C -0.750234835961 1.112280288342 0.000000000000 12.000000000000
C -0.528743446599 -1.342606992431 0.000000000000 12.000000000000
H -0.998928786501 -2.310652398314 0.000000000000 1.007825032230
C -1.564504441208 2.378024181658 0.000000000000 12.000000000000
C 0.666349289645 1.137658643442 0.000000000000 12.000000000000
C 1.456281763132 0.000997582331 0.000000000000 12.000000000000
N -2.784256445909 -0.491837579009 0.000000000000 14.003074004430
C 0.842209541871 -1.230886164492 0.000000000000 12.000000000000
N 1.457454526872 2.413128459545 0.000000000000 14.003074004430
H 2.529514594856 0.085433479508 0.000000000000 1.007825032230
N 1.671781945139 -2.456759645825 0.000000000000 14.003074004430
O -3.591032126231 0.419484935218 0.000000000000 15.994914619570
O -3.094178637575 -1.669809619412 0.000000000000 15.994914619570
O 0.863854536721 3.476442150174 0.000000000000 15.994914619570
O 2.671537931918 2.304963033557 0.000000000000 15.994914619570
O 1.086215799006 -3.525328927012 0.000000000000 15.994914619570
O 2.881355903374 -2.308385300562 0.000000000000 15.994914619570
H -2.619845830584 2.172323738788 0.000000000000 1.007825032230
H -1.307076046104 2.983212440883 0.867127487702 1.007825032230
H -1.307076046104 2.983212440883 -0.867127487702 1.007825032230
Running in cs symmetry.
Rotational constants: A = 0.01815 B = 0.01771 C = 0.00898 [cm^-1]
Rotational constants: A = 544.26483 B = 530.99642 C = 269.20836 [MHz]
Nuclear repulsion = 1098.433592679808726
Charge = 0
Multiplicity = 1
Electrons = 116
Nalpha = 58
Nbeta = 58
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is READ.
Energy threshold = 1.00e-06
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: CC-PVTZ
Blend: CC-PVTZ
Number of shells: 190
Number of basis function: 550
Number of Cartesian functions: 635
Spherical Harmonics?: true
Max angular momentum: 3
==> DFT Potential <==
=> Composite Functional: B3LYP <=
B3LYP Hyb-GGA Exchange-Correlation Functional
P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994)
Deriv = 1
GGA = TRUE
Meta = FALSE
Exchange Hybrid = TRUE
MP2 Hybrid = FALSE
=> Exchange Functionals <=
0.0800 Slater exchange
0.7200 Becke 88
=> Exact (HF) Exchange <=
0.2000 HF
=> Correlation Functionals <=
0.1900 Vosko, Wilk & Nusair (VWN5_RPA)
0.8100 Lee, Yang & Parr
=> Molecular Quadrature <=
Radial Scheme = TREUTLER
Pruning Scheme = FLAT
Nuclear Scheme = TREUTLER
BS radius alpha = 1
Pruning alpha = 1
Radial Points = 75
Spherical Points = 302
Total Points = 467595
Total Blocks = 3498
Max Points = 256
Max Functions = 412
=> Loading Basis Set <=
Name: (CC-PVTZ AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1-3, 5-7, 9 entry C line 125 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz-jkfit.gbs
atoms 4, 11, 19-21 entry H line 51 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz-jkfit.gbs
atoms 8, 10, 12 entry N line 177 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz-jkfit.gbs
atoms 13-18 entry O line 229 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz-jkfit.gbs
=> Loading Basis Set <=
Name: CC-PVTZ
Role: ORBITAL
Keyword: BASIS
atoms 1-3, 5-7, 9 entry C line 186 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz.gbs
atoms 4, 11, 19-21 entry H line 23 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz.gbs
atoms 8, 10, 12 entry N line 224 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz.gbs
atoms 13-18 entry O line 262 file /app/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz.gbs
Reading orbitals from file 180, no projection.
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A' 364 364 0 0 0 0
A" 186 186 0 0 0 0
-------------------------------------------------------
Total 550 550 58 58 58 0
-------------------------------------------------------
==> Integral Setup <==
DFHelper Memory: AOs need 2.598 GiB; user supplied 94.089 GiB. Using in-core AOs.
==> MemDFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 38
Memory [MiB]: 96346
Algorithm: Disk
Schwarz Cutoff: 1E-12
Mask sparsity (%): 23.5458
Fitting Condition: 1E-10
=> Auxiliary Basis Set <=
Basis Set: (CC-PVTZ AUX)
Blend: CC-PVTZ-JKFIT
Number of shells: 450
Number of basis function: 1414
Number of Cartesian functions: 1711
Spherical Harmonics?: true
Max angular momentum: 4
Cached 100.0% of DFT collocation blocks in 3.700 [GiB].
Minimum eigenvalue in the overlap matrix is 3.0242188465E-05.
Using Symmetric Orthogonalization.
SCF Guess: Orbitals guess was supplied from a previous computation.
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RKS iter 0: -885.36956243205441 -8.85370e+02 3.96981e-05
@DF-RKS iter 1: -885.36711436991891 2.44806e-03 5.58367e-06 DIIS
@DF-RKS iter 2: -885.36710762216546 6.74775e-06 1.19117e-05 DIIS
@DF-RKS iter 3: -885.36711640171552 -8.77955e-06 1.97990e-06 DIIS
@DF-RKS iter 4: -885.36711653252439 -1.30809e-07 1.35350e-06 DIIS
@DF-RKS iter 5: -885.36711664178074 -1.09256e-07 2.35542e-07 DIIS
@DF-RKS iter 6: -885.36711664404572 -2.26498e-09 1.47420e-07 DIIS
@DF-RKS iter 7: -885.36711664524069 -1.19496e-09 5.58000e-08 DIIS
@DF-RKS iter 8: -885.36711664540985 -1.69166e-10 2.02740e-08 DIIS
@DF-RKS iter 9: -885.36711664543157 -2.17142e-11 5.09950e-09 DIIS
Energy and wave function converged.
==> Post-Iterations <==
Orbital Energies [Eh]
---------------------
Doubly Occupied:
1Ap -19.197351 2Ap -19.196321 3Ap -19.195144
4Ap -19.194117 5Ap -19.194085 6Ap -19.193606
7Ap -14.596105 8Ap -14.593343 9Ap -14.590882
10Ap -10.297288 11Ap -10.294848 12Ap -10.288423
13Ap -10.287256 14Ap -10.258415 15Ap -10.258332
16Ap -10.202177 17Ap -1.273484 18Ap -1.270811
19Ap -1.268606 20Ap -1.098210 21Ap -1.096207
22Ap -1.095820 23Ap -0.960381 24Ap -0.877960
25Ap -0.871729 26Ap -0.794151 27Ap -0.760489
28Ap -0.748834 29Ap -0.707634 30Ap -0.634353
31Ap -0.630618 32Ap -0.603018 1App -0.580256
33Ap -0.577011 2App -0.575500 3App -0.573742
34Ap -0.572628 35Ap -0.565103 36Ap -0.550355
37Ap -0.546647 38Ap -0.528827 39Ap -0.526172
4App -0.469046 40Ap -0.456553 41Ap -0.441698
42Ap -0.430896 5App -0.429474 43Ap -0.360097
6App -0.355645 7App -0.351546 8App -0.350236
44Ap -0.346491 45Ap -0.342860 9App -0.337533
46Ap -0.333914 47Ap -0.331523 10App -0.329132
48Ap -0.321301
Virtual:
11App -0.136672 12App -0.133563 13App -0.114017
14App -0.041679 15App -0.037584 49Ap 0.025689
50Ap 0.038239 51Ap 0.071190 52Ap 0.075437
16App 0.078215 53Ap 0.099864 54Ap 0.114856
17App 0.120573 55Ap 0.125953 56Ap 0.137333
57Ap 0.164495 58Ap 0.166881 59Ap 0.177579
18App 0.208262 60Ap 0.214770 61Ap 0.231220
19App 0.234221 62Ap 0.244897 63Ap 0.248573
64Ap 0.260859 65Ap 0.270729 20App 0.275917
66Ap 0.287931 67Ap 0.299225 21App 0.300615
68Ap 0.305721 69Ap 0.312118 70Ap 0.314013
71Ap 0.336367 72Ap 0.342732 22App 0.346366
73Ap 0.349697 23App 0.366973 74Ap 0.370157
75Ap 0.382047 24App 0.402080 76Ap 0.412861
77Ap 0.423200 25App 0.432404 78Ap 0.432876
79Ap 0.441028 80Ap 0.448096 26App 0.453562
81Ap 0.457273 82Ap 0.463036 83Ap 0.474897
84Ap 0.489534 27App 0.506437 85Ap 0.509440
86Ap 0.521793 28App 0.522196 29App 0.535393
87Ap 0.535409 88Ap 0.548317 30App 0.568585
89Ap 0.575218 90Ap 0.599224 91Ap 0.606532
31App 0.613167 32App 0.617256 92Ap 0.628577
93Ap 0.637351 33App 0.638836 34App 0.644001
94Ap 0.646076 95Ap 0.648211 35App 0.665597
96Ap 0.668089 97Ap 0.679770 36App 0.690800
98Ap 0.699675 99Ap 0.715512 37App 0.716908
38App 0.728352 100Ap 0.729540 101Ap 0.741790
102Ap 0.756422 39App 0.759465 40App 0.771378
103Ap 0.793175 104Ap 0.801515 105Ap 0.814320
106Ap 0.822669 41App 0.845166 107Ap 0.859807
108Ap 0.863535 109Ap 0.879090 110Ap 0.896193
42App 0.900886 111Ap 0.918909 112Ap 0.927200
43App 0.927392 44App 0.931493 113Ap 0.939352
114Ap 0.950793 45App 0.969288 115Ap 0.974500
116Ap 0.997528 46App 1.001820 117Ap 1.005836
118Ap 1.018272 47App 1.031450 119Ap 1.034415
48App 1.053568 49App 1.054608 50App 1.074299
120Ap 1.081974 121Ap 1.104390 122Ap 1.112035
51App 1.148579 123Ap 1.159433 52App 1.163213
124Ap 1.176035 125Ap 1.210816 126Ap 1.234633
53App 1.235378 127Ap 1.242820 128Ap 1.269058
54App 1.282253 129Ap 1.289885 55App 1.294030
56App 1.311082 130Ap 1.323806 131Ap 1.344734
132Ap 1.375703 57App 1.391328 133Ap 1.397161
58App 1.406993 134Ap 1.412533 135Ap 1.416207
136Ap 1.454134 137Ap 1.468151 138Ap 1.475588
59App 1.479979 139Ap 1.484898 60App 1.485421
140Ap 1.493074 61App 1.504465 141Ap 1.516026
142Ap 1.518392 62App 1.529569 143Ap 1.538339
144Ap 1.553840 145Ap 1.572162 146Ap 1.589518
147Ap 1.597403 63App 1.613375 64App 1.634059
65App 1.642821 148Ap 1.647583 149Ap 1.660554
150Ap 1.691862 66App 1.698375 151Ap 1.701411
152Ap 1.702111 153Ap 1.745839 154Ap 1.768744
155Ap 1.789692 156Ap 1.791109 157Ap 1.825139
158Ap 1.838535 159Ap 1.881068 67App 1.905013
160Ap 1.914483 68App 1.954054 161Ap 1.968791
69App 1.982616 162Ap 1.991913 70App 1.998353
163Ap 2.042958 71App 2.067013 72App 2.078818
164Ap 2.079030 73App 2.117507 165Ap 2.126515
74App 2.140630 75App 2.155779 166Ap 2.171966
167Ap 2.185120 168Ap 2.196134 169Ap 2.207575
76App 2.208037 170Ap 2.229169 77App 2.235177
171Ap 2.241803 172Ap 2.247798 173Ap 2.264876
174Ap 2.288366 175Ap 2.301969 78App 2.310314
176Ap 2.313830 177Ap 2.333152 178Ap 2.347224
179Ap 2.387664 180Ap 2.409892 79App 2.413229
80App 2.414217 81App 2.458200 181Ap 2.458517
182Ap 2.470156 183Ap 2.477760 184Ap 2.506266
82App 2.544748 185Ap 2.557365 83App 2.618220
186Ap 2.630216 187Ap 2.639102 84App 2.643945
85App 2.663379 188Ap 2.665702 86App 2.686548
189Ap 2.686725 87App 2.726864 190Ap 2.727852
88App 2.737119 191Ap 2.759061 192Ap 2.776489
89App 2.780066 90App 2.804938 193Ap 2.827501
91App 2.839623 194Ap 2.850524 195Ap 2.864266
92App 2.866023 196Ap 2.866621 93App 2.878884
94App 2.887390 197Ap 2.891808 95App 2.910596
198Ap 2.922960 96App 2.925935 199Ap 2.936228
200Ap 2.949039 97App 2.981676 201Ap 2.981725
202Ap 2.991750 203Ap 3.006380 204Ap 3.006992
98App 3.015435 205Ap 3.036163 99App 3.047343
206Ap 3.053344 100App 3.085843 207Ap 3.093870
208Ap 3.102596 101App 3.121699 209Ap 3.136065
210Ap 3.154705 102App 3.161145 103App 3.165732
211Ap 3.175556 212Ap 3.242772 104App 3.248957
213Ap 3.263786 105App 3.291373 214Ap 3.297149
106App 3.315911 215Ap 3.319589 216Ap 3.324717
107App 3.342901 217Ap 3.364479 218Ap 3.369911
108App 3.371400 219Ap 3.391234 220Ap 3.414084
221Ap 3.417073 109App 3.431776 222Ap 3.450462
110App 3.450831 111App 3.469258 112App 3.479939
223Ap 3.504309 224Ap 3.521382 113App 3.565411
225Ap 3.582804 226Ap 3.599598 114App 3.601835
227Ap 3.605069 115App 3.611224 116App 3.623797
117App 3.640177 228Ap 3.665674 118App 3.668933
119App 3.684816 229Ap 3.706915 230Ap 3.730572
120App 3.743805 121App 3.747401 231Ap 3.765872
232Ap 3.786929 233Ap 3.800663 234Ap 3.817948
122App 3.819607 235Ap 3.837062 236Ap 3.849388
237Ap 3.869548 238Ap 3.876421 239Ap 3.886534
123App 3.898715 240Ap 3.900539 124App 3.935149
241Ap 3.937055 125App 3.949852 242Ap 3.969708
126App 3.978408 243Ap 3.981512 127App 3.999527
128App 4.006699 244Ap 4.007555 245Ap 4.015515
129App 4.026551 246Ap 4.029553 247Ap 4.038094
248Ap 4.067520 249Ap 4.084738 130App 4.087181
131App 4.111267 250Ap 4.117883 132App 4.125163
251Ap 4.128933 133App 4.140947 252Ap 4.158578
253Ap 4.172663 254Ap 4.201421 134App 4.205818
255Ap 4.220038 256Ap 4.224282 135App 4.232836
257Ap 4.233308 136App 4.258037 258Ap 4.259816
259Ap 4.285232 137App 4.285734 260Ap 4.315708
138App 4.358959 261Ap 4.376561 262Ap 4.391934
139App 4.405858 263Ap 4.443675 140App 4.458635
264Ap 4.469510 265Ap 4.481473 266Ap 4.504664
141App 4.533485 267Ap 4.564558 268Ap 4.573727
269Ap 4.582130 270Ap 4.588699 142App 4.596675
271Ap 4.606390 272Ap 4.607522 143App 4.627790
144App 4.661019 145App 4.662842 273Ap 4.664980
146App 4.700157 274Ap 4.701405 275Ap 4.720163
147App 4.736775 148App 4.738389 276Ap 4.749092
149App 4.781496 277Ap 4.795035 150App 4.808708
278Ap 4.810988 279Ap 4.835048 280Ap 4.875049
151App 4.877222 281Ap 4.898426 282Ap 4.945106
283Ap 4.949161 284Ap 5.007004 285Ap 5.020989
286Ap 5.040372 152App 5.062548 287Ap 5.066740
153App 5.077781 288Ap 5.085897 154App 5.092481
155App 5.094092 289Ap 5.100655 156App 5.107872
157App 5.111273 158App 5.126849 290Ap 5.127549
291Ap 5.142572 292Ap 5.156895 159App 5.171399
293Ap 5.176469 294Ap 5.216484 295Ap 5.224534
160App 5.230312 296Ap 5.242661 297Ap 5.259849
161App 5.272687 298Ap 5.275352 162App 5.276011
299Ap 5.282523 300Ap 5.289776 163App 5.294493
164App 5.301262 301Ap 5.340256 302Ap 5.356532
303Ap 5.406184 304Ap 5.442353 305Ap 5.476753
306Ap 5.482230 307Ap 5.547377 165App 5.578753
166App 5.589337 167App 5.605000 308Ap 5.610499
309Ap 5.615935 310Ap 5.633092 311Ap 5.656320
312Ap 5.719231 313Ap 5.808126 314Ap 5.828259
168App 5.835164 315Ap 5.898208 316Ap 5.927615
317Ap 5.968789 318Ap 6.003818 319Ap 6.057458
320Ap 6.161225 169App 6.195969 170App 6.212641
171App 6.221439 172App 6.248973 173App 6.258216
174App 6.285103 175App 6.311783 176App 6.313923
321Ap 6.319772 177App 6.322747 322Ap 6.378864
323Ap 6.381052 324Ap 6.398950 178App 6.418832
179App 6.435912 325Ap 6.439668 180App 6.441568
326Ap 6.450187 327Ap 6.460250 328Ap 6.497400
329Ap 6.516131 330Ap 6.541037 331Ap 6.626844
332Ap 6.651869 333Ap 6.691753 181App 6.817130
182App 6.820070 183App 6.824079 184App 6.839537
185App 6.843007 186App 6.848878 334Ap 6.854942
335Ap 6.868841 336Ap 6.913326 337Ap 7.050254
338Ap 7.059787 339Ap 7.066700 340Ap 7.162471
341Ap 7.165046 342Ap 7.178962 343Ap 7.190944
344Ap 7.202558 345Ap 7.218032 346Ap 7.497777
347Ap 7.524507 348Ap 7.574717 349Ap 8.131923
350Ap 9.230882 351Ap 9.376564 352Ap 9.431934
353Ap 11.769936 354Ap 11.958183 355Ap 12.405899
356Ap 12.670251 357Ap 12.902247 358Ap 13.382922
359Ap 13.507244 360Ap 13.593556 361Ap 13.672937
362Ap 14.045601 363Ap 14.214631 364Ap 15.153503
Final Occupation by Irrep:
Ap App
DOCC [ 48, 10 ]
@DF-RKS Final Energy: -885.36711664543157
=> Energetics <=
Nuclear Repulsion Energy = 1098.4335926798087257
One-Electron Energy = -3388.2960148199013020
Two-Electron Energy = 1495.0875930597271690
DFT Exchange-Correlation Energy = -90.5922875650662434
Empirical Dispersion Energy = 0.0000000000000000
VV10 Nonlocal Energy = 0.0000000000000000
Total Energy = -885.3671166454314516
Computation Completed
Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0]
Properties computed using the SCF density matrix
Nuclear Dipole Moment: [e a0]
X: -3.4689 Y: 5.5390 Z: 0.0000
Electronic Dipole Moment: [e a0]
X: 3.0965 Y: -4.9915 Z: 0.0000
Dipole Moment: [e a0]
X: -0.3724 Y: 0.5475 Z: 0.0000 Total: 0.6622
Dipole Moment: [D]
X: -0.9467 Y: 1.3917 Z: 0.0000 Total: 1.6832
*** tstop() called on ac0007 at Fri May 13 16:11:13 2022
Module time:
user time = 243.77 seconds = 4.06 minutes
system time = 15.45 seconds = 0.26 minutes
total time = 26 seconds = 0.43 minutes
Total time:
user time = 5424.86 seconds = 90.41 minutes
system time = 235.74 seconds = 3.93 minutes
total time = 474 seconds = 7.90 minutes
*** tstart() called on ac0007
*** at Fri May 13 16:11:13 2022
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
C -1.302881648395 -0.190974143377 0.000000000000 12.000000000000
C -0.750234835961 1.112280288342 0.000000000000 12.000000000000
C -0.528743446599 -1.342606992431 0.000000000000 12.000000000000
H -0.998928786501 -2.310652398314 0.000000000000 1.007825032230
C -1.564504441208 2.378024181658 0.000000000000 12.000000000000
C 0.666349289645 1.137658643442 0.000000000000 12.000000000000
C 1.456281763132 0.000997582331 0.000000000000 12.000000000000
N -2.784256445909 -0.491837579009 0.000000000000 14.003074004430
C 0.842209541871 -1.230886164492 0.000000000000 12.000000000000
N 1.457454526872 2.413128459545 0.000000000000 14.003074004430
H 2.529514594856 0.085433479508 0.000000000000 1.007825032230
N 1.671781945139 -2.456759645825 0.000000000000 14.003074004430
O -3.591032126231 0.419484935218 0.000000000000 15.994914619570
O -3.094178637575 -1.669809619412 0.000000000000 15.994914619570
O 0.863854536721 3.476442150174 0.000000000000 15.994914619570
O 2.671537931918 2.304963033557 0.000000000000 15.994914619570
O 1.086215799006 -3.525328927012 0.000000000000 15.994914619570
O 2.881355903374 -2.308385300562 0.000000000000 15.994914619570
H -2.619845830584 2.172323738788 0.000000000000 1.007825032230
H -1.307076046104 2.983212440883 0.867127487702 1.007825032230
H -1.307076046104 2.983212440883 -0.867127487702 1.007825032230
Nuclear repulsion = 1098.433592679808726
==> Basis Set <==
Basis Set: CC-PVTZ
Blend: CC-PVTZ
Number of shells: 190
Number of basis function: 550
Number of Cartesian functions: 635
Spherical Harmonics?: true
Max angular momentum: 3
==> DFJKGrad: Density-Fitted SCF Gradients <==
Gradient: 1
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 38
Integrals threads: 38
Memory [MiB]: 100135
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-10
=> Auxiliary Basis Set <=
Basis Set: (CC-PVTZ AUX)
Blend: CC-PVTZ-JKFIT
Number of shells: 450
Number of basis function: 1414
Number of Cartesian functions: 1711
Spherical Harmonics?: true
Max angular momentum: 4
==> DFT Potential <==
=> Composite Functional: B3LYP <=
B3LYP Hyb-GGA Exchange-Correlation Functional
P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994)
Deriv = 1
GGA = TRUE
Meta = FALSE
Exchange Hybrid = TRUE
MP2 Hybrid = FALSE
=> Exchange Functionals <=
0.0800 Slater exchange
0.7200 Becke 88
=> Exact (HF) Exchange <=
0.2000 HF
=> Correlation Functionals <=
0.1900 Vosko, Wilk & Nusair (VWN5_RPA)
0.8100 Lee, Yang & Parr
=> Molecular Quadrature <=
Radial Scheme = TREUTLER
Pruning Scheme = FLAT
Nuclear Scheme = TREUTLER
BS radius alpha = 1
Pruning alpha = 1
Radial Points = 75
Spherical Points = 302
Total Points = 467595
Total Blocks = 3498
Max Points = 256
Max Functions = 412
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.000012953072 -0.000015091465 0.000000000000
2 0.000037152149 -0.000050962845 0.000000000000
3 0.000041636561 0.000086244101 0.000000000000
4 0.000050936621 0.000139508291 0.000000000000
5 -0.000171496262 -0.000115423139 0.000000000000
6 0.000077559387 0.000047392763 0.000000000000
7 -0.000100088652 0.000052822070 0.000000000000
8 -0.000052818813 -0.000070823070 0.000000000000
9 -0.000024653246 -0.000025669749 0.000000000000
10 0.000161979254 0.000016460409 0.000000000000
11 -0.000143935099 -0.000014557810 0.000000000000
12 0.000039113385 -0.000097373049 0.000000000000
13 0.000121371067 -0.000081580002 0.000000000000
14 0.000045296328 0.000231364064 0.000000000000
15 0.000161500493 -0.000195376809 0.000000000000
16 -0.000261481626 -0.000007289054 0.000000000000
17 0.000102923527 0.000213530900 0.000000000000
18 -0.000246211604 -0.000046998017 0.000000000000
19 0.000195576180 0.000062854140 0.000000000000
20 -0.000031965400 -0.000035114283 -0.000076406982
21 -0.000031965400 -0.000035114283 0.000076406982
*** tstop() called on ac0007 at Fri May 13 16:11:27 2022
Module time:
user time = 216.90 seconds = 3.62 minutes
system time = 2.64 seconds = 0.04 minutes
total time = 14 seconds = 0.23 minutes
Total time:
user time = 5641.76 seconds = 94.03 minutes
system time = 238.38 seconds = 3.97 minutes
total time = 488 seconds = 8.13 minutes
-----------------------------------------
OPTKING 2.0: for geometry optimizations
- R.A. King, Bethel University
-----------------------------------------
dynamic level = 0
conv_max_force = 3.00e-04
conv_rms_force = 0.00e+00
conv_max_DE = 1.00e-06
conv_max_disp = 1.20e-03
conv_rms_disp = 0.00e+00
SD Hessian = 1.00e+00
scale_connectivity = 1.30e+00
interfragment_scale_connectivity = 1.80e+00
fragment_mode = single
interfragment_mode = fixed
intcos_generate_exit = false
print_params = true
print_lvl = 1
ensure_bt_convergence = false
rfo_follow_root = false
rfo_root = 0
rfo_normalization_max = 1.00e+02
rsrfo_alpha_max = 1.000e+08
step_type = RFO
opt. coordinates = Cartesian
linesearch_static_N = 8
linesearch_static_min = 1.000e-03
linesearch_static_max = 1.000e-01
consecutive_backsteps = 0
intrafragment_H = Lindh
interfragment_H = Default
H_update = BFGS
H_update_use_last = 2
freeze_intrafragment = false
intrafragment_step_limit= 6.25e-02
interfragment_step_limit= 5.00e-01
add_auxiliary_bonds = true
H_guess_every = false
auxiliary_bond_factor = 2.50e+00
H_update_limit = true
H_update_limit_scale = 5.00e-01
H_update_limit_max = 1.00e+00
H_update_den_tol = 1.00e-07
interfragment_distance_inverse= false
write_final_step_geometry= false
maximum_H_bond_distance= 4.30e+00
read_cartesian_H = false
fb_fragments = false
fb_fragments_only = false
frozen_distance:
frozen_bend:
frozen_dihedral:
frozen_cartesian:
fixed_distance:
fixed_bend:
fixed_dihedral:
print_trajectory_xyz_file = false
Previous internal coordinate definitions found.
---Fragment 1 Geometry and Gradient---
C -2.4620894894 -0.3608888280 0.0000000000
C -1.4177383697 2.1019051197 0.0000000000
C -0.9991803047 -2.5371595098 0.0000000000
H -1.8877018253 -4.3665002039 0.0000000000
C -2.9564849159 4.4938144230 0.0000000000
C 1.2592176613 2.1498632604 0.0000000000
C 2.7519736938 0.0018851574 0.0000000000
N -5.2614821458 -0.9294383225 0.0000000000
C 1.5915453744 -2.3260377425 0.0000000000
N 2.7541898961 4.5601518941 0.0000000000
H 4.7800898146 0.1614458782 0.0000000000
N 3.1592100178 -4.6426028867 0.0000000000
O -6.7860672263 0.7927116413 0.0000000000
O -5.8471502083 -3.1554828623 0.0000000000
O 1.6324484866 6.5695235548 0.0000000000
O 5.0484750251 4.3557488627 0.0000000000
O 2.0526503733 -6.6619061742 0.0000000000
O 5.4449735273 -4.3622160101 0.0000000000
H -4.9507911107 4.1050969221 0.0000000000
H -2.4700157523 5.6374544873 1.6386334676
H -2.4700157523 5.6374544873 -1.6386334676
-0.0000129531 -0.0000150915 0.0000000000
0.0000371521 -0.0000509628 0.0000000000
0.0000416366 0.0000862441 0.0000000000
0.0000509366 0.0001395083 0.0000000000
-0.0001714963 -0.0001154231 0.0000000000
0.0000775594 0.0000473928 0.0000000000
-0.0001000887 0.0000528221 0.0000000000
-0.0000528188 -0.0000708231 0.0000000000
-0.0000246532 -0.0000256697 0.0000000000
0.0001619793 0.0000164604 0.0000000000
-0.0001439351 -0.0000145578 0.0000000000
0.0000391134 -0.0000973730 0.0000000000
0.0001213711 -0.0000815800 0.0000000000
0.0000452963 0.0002313641 0.0000000000
0.0001615005 -0.0001953768 0.0000000000
-0.0002614816 -0.0000072891 0.0000000000
0.0001029235 0.0002135309 0.0000000000
-0.0002462116 -0.0000469980 0.0000000000
0.0001955762 0.0000628541 0.0000000000
-0.0000319654 -0.0000351143 -0.0000764070
-0.0000319654 -0.0000351143 0.0000764070
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,X) = -2.462089 -1.302882
R(1,Y) = -0.360889 -0.190974
R(1,Z) = 0.000000 0.000000
R(2,X) = -1.417738 -0.750235
R(2,Y) = 2.101905 1.112280
R(2,Z) = 0.000000 0.000000
R(3,X) = -0.999180 -0.528743
R(3,Y) = -2.537160 -1.342607
R(3,Z) = 0.000000 0.000000
R(4,X) = -1.887702 -0.998929
R(4,Y) = -4.366500 -2.310652
R(4,Z) = 0.000000 0.000000
R(5,X) = -2.956485 -1.564504
R(5,Y) = 4.493814 2.378024
R(5,Z) = 0.000000 0.000000
R(6,X) = 1.259218 0.666349
R(6,Y) = 2.149863 1.137659
R(6,Z) = 0.000000 0.000000
R(7,X) = 2.751974 1.456282
R(7,Y) = 0.001885 0.000998
R(7,Z) = 0.000000 0.000000
R(8,X) = -5.261482 -2.784256
R(8,Y) = -0.929438 -0.491838
R(8,Z) = 0.000000 0.000000
R(9,X) = 1.591545 0.842210
R(9,Y) = -2.326038 -1.230886
R(9,Z) = 0.000000 0.000000
R(10,X) = 2.754190 1.457455
R(10,Y) = 4.560152 2.413128
R(10,Z) = 0.000000 0.000000
R(11,X) = 4.780090 2.529515
R(11,Y) = 0.161446 0.085433
R(11,Z) = 0.000000 0.000000
R(12,X) = 3.159210 1.671782
R(12,Y) = -4.642603 -2.456760
R(12,Z) = 0.000000 0.000000
R(13,X) = -6.786067 -3.591032
R(13,Y) = 0.792712 0.419485
R(13,Z) = 0.000000 0.000000
R(14,X) = -5.847150 -3.094179
R(14,Y) = -3.155483 -1.669810
R(14,Z) = 0.000000 0.000000
R(15,X) = 1.632448 0.863855
R(15,Y) = 6.569524 3.476442
R(15,Z) = 0.000000 0.000000
R(16,X) = 5.048475 2.671538
R(16,Y) = 4.355749 2.304963
R(16,Z) = 0.000000 0.000000
R(17,X) = 2.052650 1.086216
R(17,Y) = -6.661906 -3.525329
R(17,Z) = 0.000000 0.000000
R(18,X) = 5.444974 2.881356
R(18,Y) = -4.362216 -2.308385
R(18,Z) = 0.000000 0.000000
R(19,X) = -4.950791 -2.619846
R(19,Y) = 4.105097 2.172324
R(19,Z) = 0.000000 0.000000
R(20,X) = -2.470016 -1.307076
R(20,Y) = 5.637454 2.983212
R(20,Z) = 1.638633 0.867127
R(21,X) = -2.470016 -1.307076
R(21,Y) = 5.637454 2.983212
R(21,Z) = -1.638633 -0.867127
Current energy : -885.3671166454
Energy change for the previous step:
Projected : -0.0000890108
Actual : -0.0000007172
Energy ratio indicates iffy step: Trust radius decreased to 1.562e-02.
Performing BFGS update.
Previous computed or guess Hessian on step 1.
Steps to be used in Hessian update: 10 9
Taking RFO optimization step.
Going to follow RFO solution 1.
Using RFO vector 1.
Determining step-restricting scale parameter for RS-RFO.
Maximum step size allowed 0.01562
Iter |step| alpha rfo_root
------------------------------------------------
0 0.86868 1.00000 1
1 0.50806 3.20012 1
2 0.29582 9.73272 1
3 0.17214 28.27204 1
4 0.10060 77.84315 1
5 0.05961 198.86721 1
6 0.03656 454.40256 1
7 0.02416 881.07898 1
8 0.01815 1365.61329 1
9 0.01599 1652.67585 1
10 0.01563 1708.51907 1
------------------------------------------------
Norm of target step-size 0.01563
Projected energy change by RFO approximation: -0.0000000330
Back-transformation to cartesian coordinates...
Successfully converged to displaced geometry.
--- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG ---
---------------------------------------------------------------------------
Coordinate Previous Force Change New
---------- -------- ------ ------ ------
1 R(1,X) = -1.302882 0.000107 0.000472 -1.302409
2 R(1,Y) = -0.190974 0.000124 -0.001191 -0.192165
3 R(1,Z) = 0.000000 0.000000 0.000000 0.000000
4 R(2,X) = -0.750235 -0.000306 -0.000274 -0.750509
5 R(2,Y) = 1.112280 0.000420 -0.000735 1.111545
6 R(2,Z) = 0.000000 0.000000 -0.000000 -0.000000
7 R(3,X) = -0.528743 -0.000343 0.001157 -0.527586
8 R(3,Y) = -1.342607 -0.000711 -0.000914 -1.343521
9 R(3,Z) = 0.000000 0.000000 0.000000 0.000000
10 R(4,X) = -0.998929 -0.000420 0.001686 -0.997242
11 R(4,Y) = -2.310652 -0.001149 -0.001370 -2.312023
12 R(4,Z) = 0.000000 0.000000 0.000000 0.000000
13 R(5,X) = -1.564504 0.001413 -0.000734 -1.565239
14 R(5,Y) = 2.378024 0.000951 -0.000839 2.377186
15 R(5,Z) = 0.000000 0.000000 -0.000000 -0.000000
16 R(6,X) = 0.666349 -0.000639 -0.000233 0.666116
17 R(6,Y) = 1.137659 -0.000390 -0.000004 1.137654
18 R(6,Z) = 0.000000 0.000000 -0.000000 -0.000000
19 R(7,X) = 1.456282 0.000825 0.000713 1.456995
20 R(7,Y) = 0.000998 -0.000435 0.000462 0.001459
21 R(7,Z) = 0.000000 0.000000 -0.000000 -0.000000
22 R(8,X) = -2.784256 0.000435 0.000394 -2.783862
23 R(8,Y) = -0.491838 0.000583 -0.002078 -0.493916
24 R(8,Z) = 0.000000 0.000000 -0.000000 -0.000000
25 R(9,X) = 0.842210 0.000203 0.001258 0.843467
26 R(9,Y) = -1.230886 0.000211 0.000037 -1.230849
27 R(9,Z) = 0.000000 0.000000 0.000000 0.000000
28 R(10,X) = 1.457455 -0.001335 -0.001187 1.456268
29 R(10,Y) = 2.413128 -0.000136 0.000912 2.414040
30 R(10,Z) = 0.000000 0.000000 -0.000000 -0.000000
31 R(11,X) = 2.529515 0.001186 0.000843 2.530358
32 R(11,Y) = 0.085433 0.000120 0.001124 0.086558
33 R(11,Z) = 0.000000 0.000000 -0.000000 -0.000000
34 R(12,X) = 1.671782 -0.000322 0.002122 1.673904
35 R(12,Y) = -2.456760 0.000802 0.000448 -2.456312
36 R(12,Z) = 0.000000 0.000000 0.000000 0.000000
37 R(13,X) = -3.591032 -0.001000 -0.000178 -3.591210
38 R(13,Y) = 0.419485 0.000672 -0.002484 0.417001
39 R(13,Z) = 0.000000 0.000000 -0.000000 -0.000000
40 R(14,X) = -3.094179 -0.000373 0.001126 -3.093052
41 R(14,Y) = -1.669810 -0.001906 -0.002384 -1.672194
42 R(14,Z) = 0.000000 0.000000 0.000000 0.000000
43 R(15,X) = 0.863855 -0.001331 -0.002164 0.861691
44 R(15,Y) = 3.476442 0.001610 0.000489 3.476931
45 R(15,Z) = 0.000000 0.000000 -0.000000 -0.000000
46 R(16,X) = 2.671538 0.002154 -0.000969 2.670568
47 R(16,Y) = 2.304963 0.000060 0.001870 2.306833
48 R(16,Z) = 0.000000 0.000000 -0.000000 -0.000000
49 R(17,X) = 1.086216 -0.000848 0.002765 1.088981
50 R(17,Y) = -3.525329 -0.001759 -0.000067 -3.525396
51 R(17,Z) = 0.000000 0.000000 0.000000 0.000000
52 R(18,X) = 2.881356 0.002028 0.002161 2.883517
53 R(18,Y) = -2.308385 0.000387 0.001322 -2.307063
54 R(18,Z) = 0.000000 0.000000 -0.000000 -0.000000
55 R(19,X) = -2.619846 -0.001611 -0.000877 -2.620723
56 R(19,Y) = 2.172324 -0.000518 -0.001502 2.170822
57 R(19,Z) = 0.000000 0.000000 -0.000000 -0.000000
58 R(20,X) = -1.307076 0.000263 -0.000859 -1.307935
59 R(20,Y) = 2.983212 0.000289 -0.000768 2.982444
60 R(20,Z) = 0.867127 0.000629 0.000145 0.867273
61 R(21,X) = -1.307076 0.000263 -0.000859 -1.307935
62 R(21,Y) = 2.983212 0.000289 -0.000768 2.982444
63 R(21,Z) = -0.867127 -0.000629 -0.000145 -0.867273
---------------------------------------------------------------------------
Successfully symmetrized geometry.
==> Convergence Check <==
Measures of convergence in internal coordinates in au.
Criteria marked as inactive (o), active & met (*), and active & unmet ( ).
---------------------------------------------------------------------------------------------
Step Total Energy Delta E MAX Force RMS Force MAX Disp RMS Disp
---------------------------------------------------------------------------------------------
Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o
---------------------------------------------------------------------------------------------
11 -885.36711665 -7.17e-07 * 2.61e-04 * 9.38e-05 o 5.23e-03 1.97e-03 o ~
---------------------------------------------------------------------------------------------
**** Optimization is complete! (in 11 steps) ****
==> Optimization Summary <==
Measures of convergence in internal coordinates in au.
--------------------------------------------------------------------------------------------------------------- ~
Step Total Energy Delta E MAX Force RMS Force MAX Disp RMS Disp ~
--------------------------------------------------------------------------------------------------------------- ~
1 -885.366270160327 -885.366270160327 0.00746684 0.00308285 0.02657368 0.01120717 ~
2 -885.367063696539 -0.000793536212 0.00193444 0.00080385 0.04816768 0.02042402 ~
3 -885.367098595735 -0.000034899196 0.00061132 0.00017817 0.09164369 0.04029318 ~
4 -885.367108577824 -0.000009982088 0.00063544 0.00016077 0.12932556 0.06476356 ~
5 -885.367116419855 -0.000007842031 0.00021841 0.00008646 0.22669377 0.09111209 ~
6 -885.367108860416 0.000007559440 0.00092547 0.00030701 0.20091910 0.08520177 ~
7 -885.367100626097 0.000008234319 0.00139322 0.00043720 0.11706274 0.05478599 ~
8 -885.367108680135 -0.000008054038 0.00071528 0.00023464 0.08211223 0.03149769 ~
9 -885.367113767071 -0.000005086936 0.00055462 0.00016455 0.08067891 0.03149705 ~
10 -885.367115928264 -0.000002161193 0.00027350 0.00009844 0.01943246 0.00787434 ~
11 -885.367116645432 -0.000000717168 0.00026148 0.00009377 0.00522526 0.00196978 ~
--------------------------------------------------------------------------------------------------------------- ~
Writing optimization data to binary file.
Final energy is -885.3671166454316
Final (previous) structure:
Cartesian Geometry (in Angstrom)
C -1.3028816433 -0.1909741426 0.0000000000
C -0.7502348330 1.1122802840 0.0000000000
C -0.5287434445 -1.3426069872 0.0000000000
H -0.9989287826 -2.3106523892 0.0000000000
C -1.5645044351 2.3780241723 0.0000000000
C 0.6663492870 1.1376586390 0.0000000000
C 1.4562817574 0.0009975823 0.0000000000
N -2.7842564350 -0.4918375771 0.0000000000
C 0.8422095386 -1.2308861597 0.0000000000
N 1.4574545211 2.4131284501 0.0000000000
H 2.5295145849 0.0854334792 0.0000000000
N 1.6717819386 -2.4567596362 0.0000000000
O -3.5910321121 0.4194849336 0.0000000000
O -3.0941786254 -1.6698096128 0.0000000000
O 0.8638545333 3.4764421365 0.0000000000
O 2.6715379214 2.3049630245 0.0000000000
O 1.0862157947 -3.5253289132 0.0000000000
O 2.8813558920 -2.3083852915 0.0000000000
H -2.6198458203 2.1723237302 0.0000000000
H -1.3070760410 2.9832124292 0.8671274843
H -1.3070760410 2.9832124292 -0.8671274843
Saving final (previous) structure.
--------------------------
OPTKING Finished Execution
--------------------------
Final optimized geometry and variables:
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
C -1.302881648395 -0.190974143377 0.000000000000
C -0.750234835961 1.112280288342 0.000000000000
C -0.528743446599 -1.342606992431 0.000000000000
H -0.998928786501 -2.310652398314 0.000000000000
C -1.564504441208 2.378024181658 0.000000000000
C 0.666349289645 1.137658643442 0.000000000000
C 1.456281763132 0.000997582331 0.000000000000
N -2.784256445909 -0.491837579009 0.000000000000
C 0.842209541871 -1.230886164492 0.000000000000
N 1.457454526872 2.413128459545 0.000000000000
H 2.529514594856 0.085433479508 0.000000000000
N 1.671781945139 -2.456759645825 0.000000000000
O -3.591032126231 0.419484935218 0.000000000000
O -3.094178637575 -1.669809619412 0.000000000000
O 0.863854536721 3.476442150174 0.000000000000
O 2.671537931918 2.304963033557 0.000000000000
O 1.086215799006 -3.525328927012 0.000000000000
O 2.881355903374 -2.308385300562 0.000000000000
H -2.619845830584 2.172323738788 0.000000000000
H -1.307076046104 2.983212440883 0.867127487702
H -1.307076046104 2.983212440883 -0.867127487702
Optimizer: Optimization complete!
Removing binary optimization data file.
Cleaning optimization helper files.
Psi4 stopped on: Friday, 13 May 2022 04:11PM
Psi4 wall time for execution: 0:08:08.21
*** Psi4 exiting successfully. Buy a developer a beer!
real 8m12,263s
user 0m0,018s
sys 0m0,064s
Test completed, rc=0, 489.68 s