Running SLURM prolog script on red471.cluster.local =============================================================================== Job started on Fri Apr 29 16:26:05 BST 2022 Job ID : 1374462 Job name : PENCEN_reorg_psi4 WorkDir : /mainfs/scratch/jj1m21/test/psi4/memory_test/read_chr_mult Command : /mainfs/scratch/jj1m21/test/psi4/memory_test/read_chr_mult/test.sh Partition : scavenger Num hosts : 1 Num cores : 20 Num of tasks : 20 Hosts allocated : red471 Job Output Follows ... =============================================================================== Threads set to 20 by Python driver. Memory set to 74.506 GiB by Python driver. Scratch directory: /scratch/jj1m21// gradient() will perform analytic gradient computation. *** tstart() called on red471.cluster.local *** at Fri Apr 29 16:26:15 2022 => Loading Basis Set <= Name: 6-311G(D,P) Role: ORBITAL Keyword: BASIS atoms 1-11, 19-22, 24-25, 27, 29-31, 33 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311g_d_p_.gbs atoms 12-18, 23, 26, 28, 32, 34-36 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311g_d_p_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 20 Threads, 76293 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: ci Full point group: Ci Geometry (in Angstrom), charge = -1, multiplicity = 2: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.332200000000 -1.022570000000 5.885140000000 12.000000000000 C -1.933740000000 -2.430460000000 4.007210000000 12.000000000000 C -1.949070000000 -2.169950000000 5.380300000000 12.000000000000 C -0.695770000000 -0.127830000000 5.020340000000 12.000000000000 C -0.672810000000 -0.377230000000 3.638790000000 12.000000000000 C -0.036560000000 0.514960000000 2.763610000000 12.000000000000 C -0.016160000000 0.261440000000 1.383600000000 12.000000000000 C 0.620180000000 1.153550000000 0.507550000000 12.000000000000 C -0.640970000000 -0.900700000000 0.872280000000 12.000000000000 C -1.277630000000 -1.793430000000 1.747940000000 12.000000000000 C -1.298010000000 -1.540110000000 3.127140000000 12.000000000000 H -1.347290000000 -0.826090000000 6.949420000000 1.007825032230 H -2.417540000000 -3.325490000000 3.634490000000 1.007825032230 H -2.440380000000 -2.859240000000 6.054870000000 1.007825032230 H -0.222880000000 0.756580000000 5.430550000000 1.007825032230 H 0.442230000000 1.405700000000 3.156340000000 1.007825032230 H 1.099200000000 2.044520000000 0.899560000000 1.007825032230 H -1.756840000000 -2.684580000000 1.356670000000 1.007825032230 C 0.640970000000 0.900700000000 -0.872280000000 12.000000000000 C -0.620180000000 -1.153550000000 -0.507550000000 12.000000000000 C 0.016160000000 -0.261440000000 -1.383600000000 12.000000000000 C 1.277630000000 1.793430000000 -1.747940000000 12.000000000000 H -1.099200000000 -2.044520000000 -0.899560000000 1.007825032230 C 0.036560000000 -0.514960000000 -2.763610000000 12.000000000000 C 1.298010000000 1.540110000000 -3.127140000000 12.000000000000 H 1.756840000000 2.684580000000 -1.356670000000 1.007825032230 C 0.672810000000 0.377230000000 -3.638790000000 12.000000000000 H -0.442230000000 -1.405700000000 -3.156340000000 1.007825032230 C 1.933740000000 2.430460000000 -4.007210000000 12.000000000000 C 0.695770000000 0.127830000000 -5.020340000000 12.000000000000 C 1.949070000000 2.169950000000 -5.380300000000 12.000000000000 H 2.417540000000 3.325490000000 -3.634490000000 1.007825032230 C 1.332200000000 1.022570000000 -5.885140000000 12.000000000000 H 0.222880000000 -0.756580000000 -5.430550000000 1.007825032230 H 2.440380000000 2.859240000000 -6.054870000000 1.007825032230 H 1.347290000000 0.826090000000 -6.949420000000 1.007825032230 Running in ci symmetry. Rotational constants: A = 0.04477 B = 0.00399 C = 0.00366 [cm^-1] Rotational constants: A = 1342.07000 B = 119.51192 C = 109.73956 [MHz] Nuclear repulsion = 1503.726838193546428 Charge = -1 Multiplicity = 2 Electrons = 147 Nalpha = 74 Nbeta = 73 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-311G(D,P) Blend: 6-311G(D,P) Number of shells: 232 Number of basis functions: 480 Number of Cartesian functions: 502 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.1.5 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => 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) (10.1021/j100096a001) 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 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 739938 Total Blocks = 5244 Max Points = 256 Max Functions = 320 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-311G(D,P) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-11, 19-22, 24-25, 27, 29-31, 33 entry C line 125 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 12-18, 23, 26, 28, 32, 34-36 entry H line 51 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 2.490 GiB; user supplied 51.675 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 20 Memory [MiB]: 52915 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 35.8863 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G(D,P) AUX) Blend: CC-PVTZ-JKFIT Number of shells: 690 Number of basis functions: 2158 Number of Cartesian functions: 2602 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 4.204 [GiB]. Minimum eigenvalue in the overlap matrix is 4.6656634654E-05. Reciprocal condition number of the overlap matrix is 6.5497329776E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- Ag 240 240 Au 240 240 ------------------------- Total 480 480 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter SAD: -847.01127611813536 -8.47011e+02 0.00000e+00 Occupation by irrep: Ag Au DOCC [ 37, 36 ] SOCC [ 1, 0 ] @DF-UKS iter 1: -845.69120891394414 1.32007e+00 4.50066e-03 DIIS Occupation by irrep: Ag Au DOCC [ 37, 36 ] SOCC [ 0, 1 ] @DF-UKS iter 2: -845.00787746160131 6.83331e-01 5.30269e-03 DIIS @DF-UKS iter 3: -846.91641888417735 -1.90854e+00 1.21748e-03 DIIS @DF-UKS iter 4: -846.99633692134466 -7.99180e-02 7.08054e-04 DIIS @DF-UKS iter 5: -847.02790481139346 -3.15679e-02 1.82713e-04 DIIS @DF-UKS iter 6: -847.02935525642351 -1.45045e-03 9.97883e-05 DIIS @DF-UKS iter 7: -847.03002233713278 -6.67081e-04 2.38089e-05 DIIS @DF-UKS iter 8: -847.03005724645573 -3.49093e-05 1.20421e-05 DIIS @DF-UKS iter 9: -847.03007119508220 -1.39486e-05 3.05285e-06 DIIS @DF-UKS iter 10: -847.03007359329877 -2.39822e-06 1.04735e-06 DIIS @DF-UKS iter 11: -847.03007373518221 -1.41883e-07 6.38562e-07 DIIS @DF-UKS iter 12: -847.03007376070764 -2.55254e-08 1.68206e-07 DIIS @DF-UKS iter 13: -847.03007376290043 -2.19279e-09 3.66514e-08 DIIS @DF-UKS iter 14: -847.03007376314326 -2.42835e-10 1.88792e-08 DIIS @DF-UKS iter 15: -847.03007376315372 -1.04592e-11 1.84814e-08 DIIS @DF-UKS iter 16: -847.03007376317373 -2.00089e-11 5.12938e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Nalpha = 74.0000863248 ; deviation = 8.632e-05 Nbeta = 73.0000625449 ; deviation = 6.254e-05 Ntotal = 147.0001488697 ; deviation = 1.489e-04 @Spin Contamination Metric: 1.373018948E-02 @S^2 Expected: 7.500000000E-01 @S^2 Observed: 7.637301895E-01 @S Expected: 5.000000000E-01 @S Observed: 5.000000000E-01 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Au -10.052159 1Ag -10.052158 2Au -10.051681 2Ag -10.051681 3Au -10.050944 3Ag -10.050944 4Ag -10.050890 4Au -10.050890 5Au -10.050029 5Ag -10.050029 6Au -10.049593 6Ag -10.049593 7Au -10.046170 7Ag -10.046158 8Au -10.045709 8Ag -10.045703 9Au -10.034486 9Ag -10.034485 10Au -10.034476 10Ag -10.034474 11Au -10.027668 11Ag -10.027658 12Ag -0.762914 12Au -0.752098 13Ag -0.727839 13Au -0.695081 14Au -0.662589 14Ag -0.655171 15Ag -0.651903 15Au -0.627125 16Au -0.616974 16Ag -0.594008 17Au -0.551990 17Ag -0.548429 18Au -0.498716 18Ag -0.491513 19Ag -0.484949 19Au -0.475264 20Ag -0.467148 20Au -0.447168 21Au -0.399310 21Ag -0.397087 22Ag -0.390294 23Ag -0.369331 22Au -0.354164 23Au -0.342291 24Ag -0.330830 24Au -0.330553 25Au -0.329383 25Ag -0.306597 26Au -0.301046 26Ag -0.296126 27Ag -0.291558 27Au -0.285313 28Au -0.281890 28Ag -0.271534 29Ag -0.269040 29Au -0.266382 30Au -0.258951 31Au -0.242666 30Ag -0.234247 32Au -0.229699 33Au -0.218595 31Ag -0.207729 32Ag -0.204335 33Ag -0.196092 34Ag -0.183661 34Au -0.168125 35Au -0.160351 35Ag -0.137171 36Ag -0.120863 36Au -0.095779 37Ag -0.046740 37Au -0.005641 Alpha Virtual: 38Ag 0.070961 38Au 0.111062 39Au 0.117458 39Ag 0.144068 40Ag 0.144366 41Ag 0.148081 40Au 0.148110 41Au 0.155575 42Au 0.158287 42Ag 0.166474 43Ag 0.177966 43Au 0.184292 44Au 0.186227 44Ag 0.199690 45Ag 0.199850 45Au 0.213402 46Au 0.215681 47Au 0.221524 46Ag 0.243883 47Ag 0.262414 48Ag 0.273207 48Au 0.291940 49Au 0.312682 49Ag 0.317860 50Ag 0.326765 50Au 0.363021 51Ag 0.366989 51Au 0.370147 52Au 0.383892 53Au 0.386694 52Ag 0.390199 53Ag 0.393125 54Ag 0.413036 54Au 0.415439 55Ag 0.415715 55Au 0.417670 56Au 0.425666 56Ag 0.431149 57Au 0.441470 57Ag 0.449943 58Ag 0.467137 58Au 0.490525 59Au 0.492794 60Au 0.494897 59Ag 0.495745 60Ag 0.498067 61Au 0.503587 61Ag 0.509540 62Ag 0.509602 62Au 0.516512 63Au 0.518273 64Au 0.522040 63Ag 0.531904 64Ag 0.533030 65Au 0.537087 65Ag 0.539924 66Au 0.540143 66Ag 0.543131 67Au 0.546149 67Ag 0.560950 68Ag 0.562834 69Ag 0.569109 68Au 0.572041 69Au 0.582446 70Au 0.583046 70Ag 0.589647 71Ag 0.592652 71Au 0.593167 72Au 0.594809 73Au 0.603688 74Au 0.604159 72Ag 0.605685 73Ag 0.609667 75Au 0.611075 74Ag 0.615756 75Ag 0.619323 76Ag 0.639136 76Au 0.639215 77Ag 0.642537 78Ag 0.652053 77Au 0.654858 78Au 0.662053 79Au 0.678923 79Ag 0.699974 80Au 0.706068 80Ag 0.709473 81Ag 0.722590 81Au 0.723184 82Ag 0.726589 82Au 0.729491 83Au 0.730562 84Au 0.742238 83Ag 0.743980 84Ag 0.745313 85Au 0.746057 85Ag 0.753600 86Ag 0.775553 87Ag 0.776735 86Au 0.782014 87Au 0.789368 88Ag 0.795157 88Au 0.805322 89Ag 0.807484 90Ag 0.831212 91Ag 0.835675 89Au 0.841252 90Au 0.841524 92Ag 0.842995 91Au 0.843115 92Au 0.882305 93Au 0.887089 93Ag 0.887349 94Ag 0.893263 95Ag 0.910354 94Au 0.920406 96Ag 0.921478 95Au 0.922111 97Ag 0.936794 96Au 0.942297 98Ag 0.966411 97Au 0.966463 99Ag 0.971358 98Au 0.975178 99Au 0.981206 100Ag 1.009988 101Ag 1.024404 100Au 1.028624 101Au 1.038345 102Au 1.049206 102Ag 1.053213 103Au 1.070267 104Au 1.081408 103Ag 1.086551 105Au 1.087322 106Au 1.090515 104Ag 1.097617 105Ag 1.118509 106Ag 1.130355 107Ag 1.142816 107Au 1.156758 108Ag 1.158482 109Ag 1.160201 108Au 1.169773 109Au 1.181700 110Ag 1.185576 110Au 1.188764 111Ag 1.190901 111Au 1.203186 112Ag 1.204108 113Ag 1.212584 112Au 1.215945 114Ag 1.230373 113Au 1.231448 114Au 1.248635 115Au 1.259112 115Ag 1.264184 116Ag 1.271622 117Ag 1.282385 116Au 1.287553 117Au 1.308897 118Ag 1.318140 119Ag 1.335496 118Au 1.337275 119Au 1.356908 120Ag 1.373703 120Au 1.398103 121Ag 1.403025 121Au 1.426098 122Ag 1.442302 122Au 1.451963 123Ag 1.473176 123Au 1.497054 124Ag 1.526176 125Ag 1.533484 124Au 1.534529 125Au 1.544094 126Au 1.562044 126Ag 1.570322 127Au 1.577352 127Ag 1.578190 128Ag 1.581502 128Au 1.588909 129Au 1.606421 129Ag 1.622683 130Ag 1.630624 130Au 1.634988 131Au 1.643888 132Au 1.647810 131Ag 1.659835 132Ag 1.663603 133Au 1.663690 133Ag 1.664993 134Au 1.673605 135Au 1.676198 134Ag 1.686097 136Au 1.705580 135Ag 1.707499 136Ag 1.709993 137Au 1.720816 138Au 1.737659 137Ag 1.745303 139Au 1.761716 138Ag 1.779042 139Ag 1.819023 140Au 1.819553 140Ag 1.823301 141Au 1.829779 142Au 1.839361 141Ag 1.843869 142Ag 1.848147 143Au 1.848214 144Au 1.858498 143Ag 1.860687 144Ag 1.872749 145Au 1.919680 145Ag 1.919939 146Au 1.924655 146Ag 1.937124 147Ag 1.940930 147Au 1.943567 148Ag 1.951181 148Au 1.963601 149Au 1.965452 149Ag 1.966911 150Au 1.979910 150Ag 1.987620 151Ag 1.998678 151Au 2.011709 152Au 2.025457 153Au 2.026324 154Au 2.037390 152Ag 2.038844 153Ag 2.039399 155Au 2.048660 154Ag 2.054034 155Ag 2.056372 156Au 2.063240 156Ag 2.066650 157Au 2.069866 157Ag 2.072146 158Au 2.076943 158Ag 2.107803 159Ag 2.126004 159Au 2.126745 160Ag 2.138989 161Ag 2.146700 160Au 2.152378 162Ag 2.202898 161Au 2.207154 162Au 2.214125 163Au 2.215795 164Au 2.256244 163Ag 2.266581 164Ag 2.268080 165Ag 2.281602 165Au 2.293606 166Au 2.296018 167Au 2.340010 168Au 2.340539 166Ag 2.349788 167Ag 2.359976 168Ag 2.375767 169Ag 2.387720 170Ag 2.391458 171Ag 2.404901 169Au 2.408825 170Au 2.409125 171Au 2.414720 172Ag 2.425235 172Au 2.451225 173Ag 2.496609 173Au 2.512541 174Ag 2.529850 174Au 2.540006 175Au 2.567040 175Ag 2.571087 176Ag 2.608128 177Ag 2.612096 176Au 2.615771 177Au 2.657346 178Au 2.658280 178Ag 2.666190 179Au 2.669038 180Au 2.692474 179Ag 2.694841 180Ag 2.709834 181Ag 2.718366 181Au 2.719113 182Au 2.720676 182Ag 2.734068 183Ag 2.739129 184Ag 2.747241 183Au 2.748027 184Au 2.756651 185Ag 2.757899 185Au 2.768267 186Ag 2.791314 187Ag 2.793010 186Au 2.795774 188Ag 2.800208 187Au 2.803191 188Au 2.810294 189Au 2.820364 190Au 2.826041 189Ag 2.826441 191Au 2.828960 190Ag 2.831322 191Ag 2.843372 192Au 2.881702 193Au 2.884922 192Ag 2.893427 193Ag 2.898863 194Ag 2.901355 194Au 2.907289 195Ag 2.910219 195Au 2.919052 196Ag 2.924806 197Ag 2.942517 196Au 2.943806 197Au 2.990974 198Au 2.992548 199Au 2.996885 198Ag 3.008778 200Au 3.037583 199Ag 3.058620 201Au 3.062679 200Ag 3.083638 201Ag 3.118182 202Ag 3.133082 202Au 3.135699 203Ag 3.151586 203Au 3.168706 204Ag 3.200051 205Ag 3.218438 204Au 3.220303 205Au 3.303332 206Ag 3.312713 206Au 3.339782 207Ag 3.349792 207Au 3.388444 208Au 3.413550 208Ag 3.463713 209Au 3.464515 209Ag 3.483688 210Au 3.489080 210Ag 3.499969 211Ag 3.509273 211Au 3.509608 212Ag 3.518428 212Au 3.520283 213Ag 3.535098 213Au 3.576989 214Ag 3.584970 214Au 3.587029 215Ag 3.601114 216Ag 3.651950 215Au 3.667654 217Ag 3.733129 216Au 3.739500 217Au 3.752321 218Ag 3.777935 218Au 3.792015 219Ag 3.792252 219Au 3.830159 220Ag 3.849683 220Au 3.852339 221Au 4.142069 221Ag 4.144462 222Au 4.145628 222Ag 4.146001 223Au 4.299291 223Ag 4.307330 224Ag 4.310184 224Au 4.360562 225Ag 4.373844 225Au 4.378902 226Au 4.388377 226Ag 4.517089 227Au 4.760803 227Ag 4.950257 228Au 4.956536 228Ag 4.973860 229Au 4.995168 229Ag 4.999907 230Ag 23.530414 230Au 23.677573 231Ag 23.833534 231Au 23.967499 232Au 24.003344 232Ag 24.024159 233Au 24.061425 233Ag 24.062116 234Ag 24.104964 234Au 24.111638 235Au 24.153729 235Ag 24.185052 236Ag 24.186951 236Au 24.198157 237Ag 24.218450 237Au 24.230413 238Ag 24.234122 238Au 24.252077 239Ag 24.279580 239Au 24.296260 240Ag 24.301057 240Au 24.305171 Beta Occupied: 1Au -10.051790 1Ag -10.051790 2Au -10.051296 2Ag -10.051296 3Au -10.050474 3Ag -10.050472 4Ag -10.050228 4Au -10.050228 5Ag -10.049922 5Au -10.049922 6Au -10.049701 6Ag -10.049701 7Au -10.046888 7Ag -10.046875 8Au -10.046424 8Ag -10.046419 9Au -10.032329 9Ag -10.032328 10Au -10.032317 10Ag -10.032315 11Au -10.024905 11Ag -10.024893 12Ag -0.761152 12Au -0.750467 13Ag -0.726170 13Au -0.693371 14Au -0.659072 14Ag -0.653191 15Ag -0.649294 15Au -0.624251 16Au -0.616532 16Ag -0.591155 17Au -0.548363 17Ag -0.544157 18Au -0.496949 18Ag -0.491249 19Ag -0.483062 19Au -0.473293 20Ag -0.464835 20Au -0.444307 21Au -0.398418 21Ag -0.396310 22Ag -0.388712 23Ag -0.368039 22Au -0.353303 23Au -0.341185 24Au -0.330142 24Ag -0.329949 25Au -0.328116 25Ag -0.305700 26Au -0.300103 26Ag -0.295086 27Ag -0.290313 27Au -0.280523 28Au -0.280212 28Ag -0.267853 29Ag -0.267165 29Au -0.265413 30Au -0.258235 31Au -0.237869 30Ag -0.233681 32Au -0.228680 33Au -0.218107 31Ag -0.207265 32Ag -0.199033 33Ag -0.194602 34Ag -0.174390 34Au -0.161011 35Au -0.154146 35Ag -0.128820 36Ag -0.119097 36Au -0.085861 37Ag -0.029615 Beta Virtual: 37Au 0.038563 38Ag 0.084194 38Au 0.109882 39Au 0.127707 39Ag 0.148282 40Au 0.148307 40Ag 0.151676 41Ag 0.152843 41Au 0.158794 42Au 0.164589 42Ag 0.166812 43Ag 0.178681 43Au 0.184696 44Au 0.186802 44Ag 0.200236 45Ag 0.200250 45Au 0.216088 46Au 0.217278 47Au 0.222280 46Ag 0.244327 47Ag 0.263973 48Ag 0.277253 48Au 0.292735 49Au 0.315780 49Ag 0.317578 50Ag 0.328590 50Au 0.363252 51Ag 0.368584 51Au 0.370104 52Au 0.385182 53Au 0.387158 52Ag 0.391025 53Ag 0.393167 54Ag 0.414104 55Ag 0.415559 54Au 0.416593 55Au 0.419262 56Au 0.425514 56Ag 0.433459 57Au 0.442985 57Ag 0.452208 58Ag 0.468035 58Au 0.494691 59Au 0.495071 60Au 0.495349 59Ag 0.499171 60Ag 0.500801 61Au 0.507645 61Ag 0.511221 62Ag 0.511848 62Au 0.519964 63Au 0.520206 64Au 0.525888 63Ag 0.534045 65Au 0.538505 64Ag 0.541292 65Ag 0.543751 66Ag 0.545012 66Au 0.545638 67Au 0.548467 67Ag 0.561021 68Ag 0.563658 69Ag 0.574196 68Au 0.576113 69Au 0.583447 70Au 0.584545 70Ag 0.591329 71Ag 0.593598 71Au 0.594447 72Au 0.595333 72Ag 0.607009 73Au 0.607498 74Au 0.608150 73Ag 0.611978 75Au 0.612012 74Ag 0.616465 75Ag 0.622596 76Au 0.639177 76Ag 0.642523 77Ag 0.643409 78Ag 0.654759 77Au 0.660091 78Au 0.663437 79Au 0.680874 79Ag 0.701548 80Au 0.707182 80Ag 0.709925 81Ag 0.723909 81Au 0.724014 82Au 0.730031 82Ag 0.731791 83Au 0.734585 84Au 0.743272 83Ag 0.744940 84Ag 0.746027 85Au 0.746745 85Ag 0.754546 86Ag 0.777116 87Ag 0.777246 86Au 0.782025 87Au 0.790712 88Ag 0.795522 88Au 0.807662 89Ag 0.808944 90Ag 0.832270 91Ag 0.836855 89Au 0.842076 90Au 0.842437 91Au 0.843631 92Ag 0.844062 92Au 0.883356 93Ag 0.888098 93Au 0.889486 94Ag 0.896012 95Ag 0.910942 94Au 0.921052 96Ag 0.923119 95Au 0.923189 97Ag 0.937719 96Au 0.943365 98Ag 0.967315 97Au 0.968064 99Ag 0.972677 98Au 0.976118 99Au 0.982781 100Ag 1.011282 101Ag 1.025581 100Au 1.030055 101Au 1.039938 102Au 1.049360 102Ag 1.055897 103Au 1.074196 104Au 1.083743 103Ag 1.087529 105Au 1.089578 106Au 1.091396 104Ag 1.098574 105Ag 1.120365 106Ag 1.131421 107Ag 1.144594 107Au 1.159655 108Ag 1.160095 109Ag 1.161607 108Au 1.170980 109Au 1.183951 110Ag 1.189918 110Au 1.191941 111Ag 1.194295 111Au 1.204036 112Ag 1.208129 113Ag 1.214958 112Au 1.217067 114Ag 1.232800 113Au 1.234911 114Au 1.250803 115Au 1.260204 115Ag 1.267348 116Ag 1.271720 117Ag 1.284300 116Au 1.291970 117Au 1.310403 118Ag 1.318547 119Ag 1.337341 118Au 1.337795 119Au 1.357975 120Ag 1.375046 120Au 1.399656 121Ag 1.404713 121Au 1.427601 122Ag 1.443830 122Au 1.453961 123Ag 1.474834 123Au 1.497812 124Ag 1.528084 125Ag 1.534049 124Au 1.535853 125Au 1.544393 126Au 1.562919 126Ag 1.574838 127Ag 1.579037 127Au 1.580040 128Ag 1.582078 128Au 1.589883 129Au 1.609676 129Ag 1.624523 130Ag 1.634087 130Au 1.638869 131Au 1.646011 132Au 1.648228 131Ag 1.661875 132Ag 1.664784 133Au 1.664908 133Ag 1.668438 134Au 1.677719 135Au 1.678694 134Ag 1.687027 136Au 1.708193 135Ag 1.708893 136Ag 1.711309 137Au 1.722506 138Au 1.738432 137Ag 1.745779 139Au 1.762617 138Ag 1.781316 139Ag 1.819178 140Au 1.820404 140Ag 1.825486 141Au 1.830551 142Au 1.841038 141Ag 1.844809 142Ag 1.849089 143Au 1.849137 144Au 1.860275 143Ag 1.864656 144Ag 1.873912 145Au 1.921933 145Ag 1.922698 146Au 1.924513 146Ag 1.939672 147Ag 1.941849 147Au 1.948458 148Ag 1.956542 148Au 1.965156 149Au 1.965559 149Ag 1.968913 150Au 1.981497 150Ag 1.991416 151Ag 2.000389 151Au 2.015251 152Au 2.027304 153Au 2.032466 154Au 2.037545 152Ag 2.039673 153Ag 2.040013 155Au 2.050421 154Ag 2.054646 155Ag 2.056782 156Au 2.067361 156Ag 2.070447 157Au 2.070624 157Ag 2.074923 158Au 2.078331 158Ag 2.110406 159Ag 2.126424 159Au 2.126981 160Ag 2.142682 161Ag 2.146655 160Au 2.154866 162Ag 2.203252 161Au 2.207603 162Au 2.215986 163Au 2.217848 164Au 2.256720 163Ag 2.269215 164Ag 2.272140 165Ag 2.281857 165Au 2.298758 166Au 2.299027 167Au 2.340586 168Au 2.341619 166Ag 2.350886 167Ag 2.359763 168Ag 2.379450 169Ag 2.388881 170Ag 2.393464 171Ag 2.405712 169Au 2.410449 170Au 2.411366 171Au 2.415542 172Ag 2.424632 172Au 2.451959 173Ag 2.499407 173Au 2.512732 174Ag 2.529916 174Au 2.542188 175Au 2.568676 175Ag 2.572392 176Ag 2.611465 177Ag 2.615396 176Au 2.618918 177Au 2.658894 178Au 2.661327 178Ag 2.669085 179Au 2.669988 179Ag 2.695514 180Au 2.696019 180Ag 2.710364 181Ag 2.719057 181Au 2.719597 182Au 2.720888 182Ag 2.734338 183Ag 2.743346 184Ag 2.748167 183Au 2.748827 184Au 2.756998 185Ag 2.758240 185Au 2.768667 186Ag 2.791554 187Ag 2.793603 186Au 2.796309 188Ag 2.801072 187Au 2.803694 188Au 2.816027 189Au 2.821057 189Ag 2.827217 190Au 2.829450 191Au 2.831852 190Ag 2.835998 191Ag 2.853121 192Au 2.886168 193Au 2.886184 192Ag 2.894160 193Ag 2.899874 194Ag 2.903217 194Au 2.908200 195Ag 2.910762 195Au 2.919206 196Ag 2.925113 197Ag 2.946057 196Au 2.949234 197Au 2.991768 198Au 2.992554 199Au 3.003258 198Ag 3.011468 200Au 3.038108 199Ag 3.062715 201Au 3.067690 200Ag 3.084485 201Ag 3.118703 202Au 3.136578 202Ag 3.139740 203Ag 3.152582 203Au 3.171425 204Ag 3.201932 205Ag 3.219285 204Au 3.221783 205Au 3.303857 206Ag 3.313195 206Au 3.339947 207Ag 3.350313 207Au 3.389235 208Au 3.414406 208Ag 3.464303 209Au 3.465169 209Ag 3.484446 210Au 3.489675 210Ag 3.501089 211Ag 3.510043 211Au 3.510213 212Ag 3.518596 212Au 3.521135 213Ag 3.536164 213Au 3.578061 214Ag 3.585630 214Au 3.587662 215Ag 3.601941 216Ag 3.652877 215Au 3.668759 217Ag 3.734406 216Au 3.740205 217Au 3.754483 218Ag 3.778532 218Au 3.792467 219Ag 3.794522 219Au 3.831839 220Ag 3.851958 220Au 3.854633 221Au 4.143073 221Ag 4.145466 222Au 4.146882 222Ag 4.147279 223Au 4.300186 223Ag 4.308579 224Ag 4.313135 224Au 4.362232 225Ag 4.376200 225Au 4.382175 226Au 4.390705 226Ag 4.519322 227Au 4.763477 227Ag 4.951951 228Au 4.957909 228Ag 4.974865 229Au 4.996486 229Ag 5.001658 230Ag 23.531053 230Au 23.678135 231Ag 23.834109 231Au 23.967999 232Au 24.004320 232Ag 24.024965 233Au 24.062262 233Ag 24.062529 234Ag 24.105835 234Au 24.111343 235Au 24.154773 235Ag 24.184780 236Ag 24.188505 236Au 24.198971 237Ag 24.219755 237Au 24.231710 238Ag 24.235628 238Au 24.253679 239Ag 24.280494 239Au 24.296992 240Ag 24.301636 240Au 24.306013 Final Occupation by Irrep: Ag Au DOCC [ 37, 36 ] SOCC [ 0, 1 ] @DF-UKS Final Energy: -847.03007376317373 => Energetics <= Nuclear Repulsion Energy = 1503.7268381935464276 One-Electron Energy = -4148.3419968983889703 Two-Electron Energy = 1898.9578365729253164 DFT Exchange-Correlation Energy = -101.3727516312568326 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -847.0300737631740731 UHF NO Occupations: HONO-2 : 36 Ag 1.9982198 HONO-1 : 37 Ag 1.9975972 HONO-0 : 37 Au 1.0000000 LUNO+0 : 38 Ag 0.0024028 LUNO+1 : 39 Ag 0.0017802 LUNO+2 : 38 Au 0.0008098 LUNO+3 : 39 Au 0.0005975 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: -0.0000 Y: -0.0000 Z: -0.0000 Electronic Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: 0.0000 Dipole Moment: [e a0] X: -0.0000 Y: -0.0000 Z: -0.0000 Total: 0.0000 Dipole Moment: [D] X: -0.0000 Y: -0.0000 Z: -0.0000 Total: 0.0000 *** tstop() called on red471.cluster.local at Fri Apr 29 16:30:45 2022 Module time: user time = 4870.41 seconds = 81.17 minutes system time = 448.68 seconds = 7.48 minutes total time = 270 seconds = 4.50 minutes Total time: user time = 4870.41 seconds = 81.17 minutes system time = 448.68 seconds = 7.48 minutes total time = 270 seconds = 4.50 minutes *** tstart() called on red471.cluster.local *** at Fri Apr 29 16:30:45 2022 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: ci Full point group: Ci Geometry (in Angstrom), charge = -1, multiplicity = 2: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.332200000000 -1.022570000000 5.885140000000 12.000000000000 C -1.933740000000 -2.430460000000 4.007210000000 12.000000000000 C -1.949070000000 -2.169950000000 5.380300000000 12.000000000000 C -0.695770000000 -0.127830000000 5.020340000000 12.000000000000 C -0.672810000000 -0.377230000000 3.638790000000 12.000000000000 C -0.036560000000 0.514960000000 2.763610000000 12.000000000000 C -0.016160000000 0.261440000000 1.383600000000 12.000000000000 C 0.620180000000 1.153550000000 0.507550000000 12.000000000000 C -0.640970000000 -0.900700000000 0.872280000000 12.000000000000 C -1.277630000000 -1.793430000000 1.747940000000 12.000000000000 C -1.298010000000 -1.540110000000 3.127140000000 12.000000000000 H -1.347290000000 -0.826090000000 6.949420000000 1.007825032230 H -2.417540000000 -3.325490000000 3.634490000000 1.007825032230 H -2.440380000000 -2.859240000000 6.054870000000 1.007825032230 H -0.222880000000 0.756580000000 5.430550000000 1.007825032230 H 0.442230000000 1.405700000000 3.156340000000 1.007825032230 H 1.099200000000 2.044520000000 0.899560000000 1.007825032230 H -1.756840000000 -2.684580000000 1.356670000000 1.007825032230 C 0.640970000000 0.900700000000 -0.872280000000 12.000000000000 C -0.620180000000 -1.153550000000 -0.507550000000 12.000000000000 C 0.016160000000 -0.261440000000 -1.383600000000 12.000000000000 C 1.277630000000 1.793430000000 -1.747940000000 12.000000000000 H -1.099200000000 -2.044520000000 -0.899560000000 1.007825032230 C 0.036560000000 -0.514960000000 -2.763610000000 12.000000000000 C 1.298010000000 1.540110000000 -3.127140000000 12.000000000000 H 1.756840000000 2.684580000000 -1.356670000000 1.007825032230 C 0.672810000000 0.377230000000 -3.638790000000 12.000000000000 H -0.442230000000 -1.405700000000 -3.156340000000 1.007825032230 C 1.933740000000 2.430460000000 -4.007210000000 12.000000000000 C 0.695770000000 0.127830000000 -5.020340000000 12.000000000000 C 1.949070000000 2.169950000000 -5.380300000000 12.000000000000 H 2.417540000000 3.325490000000 -3.634490000000 1.007825032230 C 1.332200000000 1.022570000000 -5.885140000000 12.000000000000 H 0.222880000000 -0.756580000000 -5.430550000000 1.007825032230 H 2.440380000000 2.859240000000 -6.054870000000 1.007825032230 H 1.347290000000 0.826090000000 -6.949420000000 1.007825032230 Nuclear repulsion = 1503.726838193546428 ==> Basis Set <== Basis Set: 6-311G(D,P) Blend: 6-311G(D,P) Number of shells: 232 Number of basis functions: 480 Number of Cartesian functions: 502 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 20 Integrals threads: 20 Memory [MiB]: 57220 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G(D,P) AUX) Blend: CC-PVTZ-JKFIT Number of shells: 690 Number of basis functions: 2158 Number of Cartesian functions: 2602 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => LibXC <= Version 5.1.5 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => 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) (10.1021/j100096a001) 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 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 739938 Total Blocks = 5244 Max Points = 256 Max Functions = 320 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.010984546694 -0.017622725558 0.004475484711 2 0.003741385655 -0.000258953103 -0.031536589587 3 0.004655846258 0.011465917798 0.017259889189 4 0.012531459163 0.016090404345 -0.024343569890 5 -0.014707936649 -0.025526155043 -0.003272945455 6 0.005391295141 0.009640994503 0.002558707039 7 -0.017515624541 -0.032735765118 -0.015070756069 8 0.004459885611 0.008300393432 0.003660659278 9 0.017858455630 0.033068946461 0.013899070440 10 -0.004518810171 -0.008793094596 -0.005563220450 11 0.010584374027 0.021515567436 0.017430823594 12 -0.000078626314 -0.000670794215 -0.002576130775 13 -0.000084287547 0.000474123890 0.002954066612 14 0.001257470746 0.001815880030 -0.001474049572 15 -0.001335608103 -0.001853544935 0.001930199876 16 -0.000152189983 -0.000247416980 0.000045273577 17 -0.000056840419 -0.000106200659 -0.000047342318 18 0.000073584404 0.000172464974 0.000230958655 19 -0.017858455630 -0.033068946461 -0.013899070440 20 -0.004459885611 -0.008300393432 -0.003660659278 21 0.017515624541 0.032735765118 0.015070756069 22 0.004518810171 0.008793094596 0.005563220450 23 0.000056840419 0.000106200659 0.000047342318 24 -0.005391295141 -0.009640994503 -0.002558707039 25 -0.010584374027 -0.021515567436 -0.017430823594 26 -0.000073584404 -0.000172464974 -0.000230958655 27 0.014707936649 0.025526155043 0.003272945455 28 0.000152189983 0.000247416980 -0.000045273577 29 -0.003741385655 0.000258953103 0.031536589587 30 -0.012531459163 -0.016090404345 0.024343569890 31 -0.004655846258 -0.011465917798 -0.017259889189 32 0.000084287547 -0.000474123890 -0.002954066612 33 0.010984546694 0.017622725558 -0.004475484711 34 0.001335608103 0.001853544935 -0.001930199876 35 -0.001257470746 -0.001815880030 0.001474049572 36 0.000078626314 0.000670794215 0.002576130775 *** tstop() called on red471.cluster.local at Fri Apr 29 16:31:27 2022 Module time: user time = 637.32 seconds = 10.62 minutes system time = 18.21 seconds = 0.30 minutes total time = 42 seconds = 0.70 minutes Total time: user time = 5507.76 seconds = 91.80 minutes system time = 466.89 seconds = 7.78 minutes total time = 312 seconds = 5.20 minutes ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- 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 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 ---Fragment 1 Bond Connectivity--- 1 : 3 4 12 2 : 3 11 13 3 : 1 2 14 4 : 1 5 15 5 : 4 6 11 6 : 5 7 16 7 : 6 8 9 8 : 7 17 19 9 : 7 10 20 10 : 9 11 18 11 : 2 5 10 12 : 1 13 : 2 14 : 3 15 : 4 16 : 6 17 : 8 18 : 10 19 : 8 21 22 20 : 9 21 23 21 : 19 20 24 22 : 19 25 26 23 : 20 24 : 21 27 28 25 : 22 27 29 26 : 22 27 : 24 25 30 28 : 24 29 : 25 31 32 30 : 27 33 34 31 : 29 33 35 32 : 29 33 : 30 31 36 34 : 30 35 : 31 36 : 33 ---Fragment 1 Geometry and Gradient--- C -2.5174931443 -1.9323772441 11.1213028100 C -3.6542389978 -4.5929037589 7.5725294272 C -3.6832084993 -4.1006112059 10.1672934728 C -1.3148147463 -0.2415636906 9.4870676567 C -1.2714266345 -0.7128613863 6.8763165281 C -0.0690883871 0.9731333656 5.2224660176 C -0.0305379742 0.4940499982 2.6146250672 C 1.1719703485 2.1798935720 0.9591304950 C -1.2112577546 -1.7020763212 1.6483703047 C -2.4143707897 -3.3890915252 3.3031278837 C -2.4528834081 -2.9103861031 5.9094381560 H -2.5460091116 -1.5610838550 13.1325005308 H -4.5684884973 -6.2842653329 6.8681907057 H -4.6116498420 -5.4031805270 11.4420460253 H -0.4211821588 1.4297289920 10.2622522106 H 0.8356935845 2.6563880146 5.9646181588 H 2.0771869571 3.8635828580 1.6999220334 H -3.3199464462 -5.0731209619 2.5637347426 C 1.2112577546 1.7020763212 -1.6483703047 C -1.1719703485 -2.1798935720 -0.9591304950 C 0.0305379742 -0.4940499982 -2.6146250672 C 2.4143707897 3.3890915252 -3.3031278837 H -2.0771869571 -3.8635828580 -1.6999220334 C 0.0690883871 -0.9731333656 -5.2224660176 C 2.4528834081 2.9103861031 -5.9094381560 H 3.3199464462 5.0731209619 -2.5637347426 C 1.2714266345 0.7128613863 -6.8763165281 H -0.8356935845 -2.6563880146 -5.9646181588 C 3.6542389978 4.5929037589 -7.5725294272 C 1.3148147463 0.2415636906 -9.4870676567 C 3.6832084993 4.1006112059 -10.1672934728 H 4.5684884973 6.2842653329 -6.8681907057 C 2.5174931443 1.9323772441 -11.1213028100 H 0.4211821588 -1.4297289920 -10.2622522106 H 4.6116498420 5.4031805270 -11.4420460253 H 2.5460091116 1.5610838550 -13.1325005308 -0.0109845467 -0.0176227256 0.0044754847 0.0037413857 -0.0002589531 -0.0315365896 0.0046558463 0.0114659178 0.0172598892 0.0125314592 0.0160904043 -0.0243435699 -0.0147079366 -0.0255261550 -0.0032729455 0.0053912951 0.0096409945 0.0025587070 -0.0175156245 -0.0327357651 -0.0150707561 0.0044598856 0.0083003934 0.0036606593 0.0178584556 0.0330689465 0.0138990704 -0.0045188102 -0.0087930946 -0.0055632204 0.0105843740 0.0215155674 0.0174308236 -0.0000786263 -0.0006707942 -0.0025761308 -0.0000842875 0.0004741239 0.0029540666 0.0012574707 0.0018158800 -0.0014740496 -0.0013356081 -0.0018535449 0.0019301999 -0.0001521900 -0.0002474170 0.0000452736 -0.0000568404 -0.0001062007 -0.0000473423 0.0000735844 0.0001724650 0.0002309587 -0.0178584556 -0.0330689465 -0.0138990704 -0.0044598856 -0.0083003934 -0.0036606593 0.0175156245 0.0327357651 0.0150707561 0.0045188102 0.0087930946 0.0055632204 0.0000568404 0.0001062007 0.0000473423 -0.0053912951 -0.0096409945 -0.0025587070 -0.0105843740 -0.0215155674 -0.0174308236 -0.0000735844 -0.0001724650 -0.0002309587 0.0147079366 0.0255261550 0.0032729455 0.0001521900 0.0002474170 -0.0000452736 -0.0037413857 0.0002589531 0.0315365896 -0.0125314592 -0.0160904043 0.0243435699 -0.0046558463 -0.0114659178 -0.0172598892 0.0000842875 -0.0004741239 -0.0029540666 0.0109845467 0.0176227256 -0.0044754847 0.0013356081 0.0018535449 -0.0019301999 -0.0012574707 -0.0018158800 0.0014740496 0.0000786263 0.0006707942 0.0025761308 Previous optimization step data not found. Starting new optimization. ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,3) = 2.640126 1.397094 R(1,4) = 2.641214 1.397670 R(1,12) = 2.045382 1.082370 R(2,3) = 2.641210 1.397668 R(2,11) = 2.653299 1.404065 R(2,13) = 2.047596 1.083541 R(3,14) = 2.045406 1.082382 R(4,5) = 2.653305 1.404068 R(4,15) = 2.047611 1.083549 R(5,6) = 2.650173 1.402411 R(5,11) = 2.675782 1.415963 R(6,7) = 2.651762 1.403252 R(6,16) = 2.050065 1.084848 R(7,8) = 2.651180 1.402944 R(7,9) = 2.674083 1.415064 R(8,17) = 2.050122 1.084878 R(8,19) = 2.651210 1.402960 R(9,10) = 2.651740 1.403240 R(9,20) = 2.651210 1.402960 R(10,11) = 2.650188 1.402419 R(10,18) = 2.050055 1.084842 R(19,21) = 2.674083 1.415064 R(19,22) = 2.651740 1.403240 R(20,21) = 2.651180 1.402944 R(20,23) = 2.050122 1.084878 R(21,24) = 2.651762 1.403252 R(22,25) = 2.650188 1.402419 R(22,26) = 2.050055 1.084842 R(24,27) = 2.650173 1.402411 R(24,28) = 2.050065 1.084848 R(25,27) = 2.675782 1.415963 R(25,29) = 2.653299 1.404065 R(27,30) = 2.653305 1.404068 R(29,31) = 2.641210 1.397668 R(29,32) = 2.047596 1.083541 R(30,33) = 2.641214 1.397670 R(30,34) = 2.047611 1.083549 R(31,33) = 2.640126 1.397094 R(31,35) = 2.045406 1.082382 R(33,36) = 2.045382 1.082370 B(1,3,2) = 2.098125 120.213711 B(1,3,14) = 2.092340 119.882252 B(1,4,5) = 2.097349 120.169267 B(1,4,15) = 2.079444 119.143355 B(2,3,14) = 2.092720 119.904037 B(2,11,5) = 2.087722 119.617667 B(2,11,10) = 2.104193 120.561406 B(3,1,4) = 2.098111 120.212907 B(3,1,12) = 2.092360 119.883404 B(3,2,11) = 2.097344 120.168957 B(3,2,13) = 2.079446 119.143495 B(4,1,12) = 2.092714 119.903689 B(4,5,6) = 2.104193 120.561375 B(4,5,11) = 2.087719 119.617492 B(5,4,15) = 2.106392 120.687378 B(5,6,7) = 2.100614 120.356345 B(5,6,16) = 2.090550 119.779717 B(5,11,10) = 2.091270 119.820928 B(6,5,11) = 2.091273 119.821134 B(6,7,8) = 2.101112 120.384839 B(6,7,9) = 2.091293 119.822270 B(7,6,16) = 2.092020 119.863938 B(7,8,17) = 2.090781 119.792919 B(7,8,19) = 2.101639 120.415064 B(7,9,10) = 2.091310 119.823209 B(7,9,20) = 2.090766 119.792046 B(8,7,9) = 2.090780 119.792890 B(8,19,21) = 2.090766 119.792046 B(8,19,22) = 2.101110 120.384745 B(9,10,11) = 2.100610 120.356114 B(9,10,18) = 2.092033 119.864648 B(9,20,21) = 2.101639 120.415064 B(9,20,23) = 2.090765 119.792017 B(10,9,20) = 2.101110 120.384745 B(11,2,13) = 2.106395 120.687548 B(11,10,18) = 2.090542 119.779237 B(17,8,19) = 2.090765 119.792017 B(19,21,20) = 2.090780 119.792890 B(19,21,24) = 2.091293 119.822270 B(19,22,25) = 2.100610 120.356114 B(19,22,26) = 2.092033 119.864648 B(20,21,24) = 2.101112 120.384839 B(21,19,22) = 2.091310 119.823209 B(21,20,23) = 2.090781 119.792919 B(21,24,27) = 2.100614 120.356345 B(21,24,28) = 2.092020 119.863938 B(22,25,27) = 2.091270 119.820928 B(22,25,29) = 2.104193 120.561406 B(24,27,25) = 2.091273 119.821134 B(24,27,30) = 2.104193 120.561375 B(25,22,26) = 2.090542 119.779237 B(25,27,30) = 2.087719 119.617492 B(25,29,31) = 2.097344 120.168957 B(25,29,32) = 2.106395 120.687548 B(27,24,28) = 2.090550 119.779717 B(27,25,29) = 2.087722 119.617667 B(27,30,33) = 2.097349 120.169267 B(27,30,34) = 2.106392 120.687378 B(29,31,33) = 2.098125 120.213711 B(29,31,35) = 2.092720 119.904037 B(30,33,31) = 2.098111 120.212907 B(30,33,36) = 2.092714 119.903689 B(31,29,32) = 2.079446 119.143495 B(31,33,36) = 2.092360 119.883404 B(33,30,34) = 2.079444 119.143355 B(33,31,35) = 2.092340 119.882252 D(1,3,2,11) = 0.000000 0.000000 D(1,3,2,13) = 3.141593 180.000000 D(1,4,5,6) = -3.141559 -179.998061 D(1,4,5,11) = 0.000000 0.000000 D(2,3,1,4) = 0.000000 0.000000 D(2,3,1,12) = 3.141593 180.000000 D(2,11,5,4) = 0.000000 0.000000 D(2,11,5,6) = 3.141568 179.998604 D(2,11,10,9) = -3.141546 -179.997336 D(2,11,10,18) = 0.000016 0.000930 D(3,1,4,5) = -0.000000 -0.000000 D(3,1,4,15) = 3.141593 180.000000 D(3,2,11,5) = -0.000000 -0.000000 D(3,2,11,10) = 3.141565 179.998405 D(4,1,3,14) = 3.141593 180.000000 D(4,5,6,7) = 3.141544 179.997198 D(4,5,6,16) = -0.000027 -0.001568 D(4,5,11,10) = -3.141571 -179.998764 D(5,4,1,12) = 3.141575 179.998965 D(5,6,7,8) = -3.141572 -179.998789 D(5,6,7,9) = 0.000025 0.001432 D(5,11,2,13) = 3.141593 180.000000 D(5,11,10,9) = 0.000029 0.001670 D(5,11,10,18) = 3.141593 180.000000 D(6,5,4,15) = 0.000022 0.001273 D(6,5,11,10) = -0.000000 -0.000000 D(6,7,8,17) = 0.000000 0.000000 D(6,7,8,19) = 3.141593 180.000000 D(6,7,9,10) = -0.000000 -0.000000 D(6,7,9,20) = 3.141593 180.000000 D(7,6,5,11) = -0.000020 -0.001140 D(7,8,19,21) = 0.000015 0.000853 D(7,8,19,22) = 3.141593 180.000000 D(7,9,10,11) = -0.000024 -0.001379 D(7,9,10,18) = 3.141593 180.000000 D(7,9,20,21) = -0.000015 -0.000853 D(7,9,20,23) = 3.141593 180.000000 D(8,7,6,16) = -0.000000 -0.000000 D(8,7,9,10) = 3.141593 180.000000 D(8,7,9,20) = 0.000015 0.000848 D(8,19,21,20) = -0.000015 -0.000848 D(8,19,21,24) = 3.141593 180.000000 D(8,19,22,25) = -3.141555 -179.997815 D(8,19,22,26) = 0.000000 0.000000 D(9,7,6,16) = 3.141593 180.000000 D(9,7,8,17) = 3.141593 180.000000 D(9,7,8,19) = -0.000015 -0.000853 D(9,20,21,19) = 0.000015 0.000853 D(9,20,21,24) = 3.141593 180.000000 D(10,9,20,21) = 3.141593 180.000000 D(10,9,20,23) = 0.000015 0.000865 D(10,11,2,13) = -0.000019 -0.001061 D(11,2,3,14) = -3.141571 -179.998759 D(11,5,4,15) = 3.141593 180.000000 D(11,5,6,16) = 3.141593 180.000000 D(11,10,9,20) = 3.141555 179.997815 D(12,1,3,14) = -0.000000 -0.000000 D(12,1,4,15) = -0.000000 -0.000000 D(13,2,3,14) = 0.000000 0.000000 D(17,8,19,21) = 3.141593 180.000000 D(17,8,19,22) = -0.000015 -0.000865 D(18,10,9,20) = -0.000000 -0.000000 D(19,21,20,23) = 3.141593 180.000000 D(19,21,24,27) = -0.000025 -0.001432 D(19,21,24,28) = 3.141593 180.000000 D(19,22,25,27) = -0.000029 -0.001670 D(19,22,25,29) = 3.141546 179.997336 D(20,21,19,22) = 3.141593 180.000000 D(20,21,24,27) = 3.141572 179.998789 D(20,21,24,28) = 0.000000 0.000000 D(21,19,22,25) = 0.000024 0.001379 D(21,19,22,26) = 3.141593 180.000000 D(21,24,27,25) = 0.000020 0.001140 D(21,24,27,30) = -3.141544 -179.997198 D(22,19,21,24) = 0.000000 0.000000 D(22,25,27,24) = 0.000000 0.000000 D(22,25,27,30) = 3.141571 179.998764 D(22,25,29,31) = -3.141565 -179.998405 D(22,25,29,32) = 0.000019 0.001061 D(23,20,21,24) = -0.000000 -0.000000 D(24,27,25,29) = -3.141568 -179.998604 D(24,27,30,33) = 3.141559 179.998061 D(24,27,30,34) = -0.000022 -0.001273 D(25,27,24,28) = 3.141593 180.000000 D(25,27,30,33) = -0.000000 -0.000000 D(25,27,30,34) = 3.141593 180.000000 D(25,29,31,33) = -0.000000 -0.000000 D(25,29,31,35) = 3.141571 179.998759 D(26,22,25,27) = 3.141593 180.000000 D(26,22,25,29) = -0.000016 -0.000930 D(27,25,29,31) = 0.000000 0.000000 D(27,25,29,32) = 3.141593 180.000000 D(27,30,33,31) = 0.000000 0.000000 D(27,30,33,36) = -3.141575 -179.998965 D(28,24,27,30) = 0.000027 0.001568 D(29,25,27,30) = -0.000000 -0.000000 D(29,31,33,30) = -0.000000 -0.000000 D(29,31,33,36) = 3.141593 180.000000 D(30,33,31,35) = 3.141593 180.000000 D(31,33,30,34) = 3.141593 180.000000 D(32,29,31,33) = 3.141593 180.000000 D(32,29,31,35) = -0.000000 -0.000000 D(34,30,33,36) = 0.000000 0.000000 D(35,31,33,36) = 0.000000 0.000000 Current energy : -847.0300737632 Generating empirical Hessian (Schlegel '84) for each fragment. Taking RFO optimization step. Going to follow RFO solution 1. Using RFO vector 1. Norm of target step-size 0.23803 Projected energy change by RFO approximation: -0.0183541240 Back-transformation to cartesian coordinates... Could not converge backtransformation. Using first guess instead. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- --------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ 1 R(1,3) = 1.397094 0.100998 0.012535 1.409630 2 R(1,4) = 1.397670 -0.096829 -0.013457 1.384213 3 R(1,12) = 1.082370 0.021863 0.003732 1.086102 4 R(2,3) = 1.397668 -0.096820 -0.013456 1.384213 5 R(2,11) = 1.404065 0.122367 0.017520 1.421585 6 R(2,13) = 1.083541 0.011288 0.001953 1.085494 7 R(3,14) = 1.082382 0.021798 0.003721 1.086103 8 R(4,5) = 1.404068 0.122355 0.017519 1.421587 9 R(4,15) = 1.083549 0.011246 0.001946 1.085495 10 R(5,6) = 1.402411 0.051659 0.007178 1.409589 11 R(5,11) = 1.415963 0.178270 0.026411 1.442374 12 R(6,7) = 1.403252 0.061694 0.008722 1.411974 13 R(6,16) = 1.084848 0.002092 0.000360 1.085208 14 R(7,8) = 1.402944 0.068571 0.009581 1.412525 15 R(7,9) = 1.415064 0.243343 0.034675 1.449739 16 R(8,17) = 1.084878 0.001066 0.000183 1.085061 17 R(8,19) = 1.402960 0.068501 0.009572 1.412532 18 R(9,10) = 1.403240 0.061741 0.008729 1.411969 19 R(9,20) = 1.402960 0.068501 0.009572 1.412532 20 R(10,11) = 1.402419 0.051623 0.007173 1.409592 21 R(10,18) = 1.084842 0.002121 0.000365 1.085208 22 R(19,21) = 1.415064 0.243343 0.034675 1.449739 23 R(19,22) = 1.403240 0.061741 0.008729 1.411969 24 R(20,21) = 1.402944 0.068571 0.009581 1.412525 25 R(20,23) = 1.084878 0.001066 0.000183 1.085061 26 R(21,24) = 1.403252 0.061694 0.008722 1.411974 27 R(22,25) = 1.402419 0.051623 0.007173 1.409592 28 R(22,26) = 1.084842 0.002121 0.000365 1.085208 29 R(24,27) = 1.402411 0.051659 0.007178 1.409589 30 R(24,28) = 1.084848 0.002092 0.000360 1.085208 31 R(25,27) = 1.415963 0.178270 0.026411 1.442374 32 R(25,29) = 1.404065 0.122367 0.017520 1.421585 33 R(27,30) = 1.404068 0.122355 0.017519 1.421587 34 R(29,31) = 1.397668 -0.096820 -0.013456 1.384213 35 R(29,32) = 1.083541 0.011288 0.001953 1.085494 36 R(30,33) = 1.397670 -0.096829 -0.013457 1.384213 37 R(30,34) = 1.083549 0.011246 0.001946 1.085495 38 R(31,33) = 1.397094 0.100998 0.012535 1.409630 39 R(31,35) = 1.082382 0.021798 0.003721 1.086103 40 R(33,36) = 1.082370 0.021863 0.003732 1.086102 41 B(1,3,2) = 120.213711 0.000093 -0.087901 120.125810 42 B(1,3,14) = 119.882252 -0.000029 0.116840 119.999092 43 B(1,4,5) = 120.169267 0.000406 1.203198 121.372465 44 B(1,4,15) = 119.143355 0.000004 0.260607 119.403962 45 B(2,3,14) = 119.904037 -0.000064 -0.028939 119.875098 46 B(2,11,5) = 119.617667 -0.000499 -1.115693 118.501974 47 B(2,11,10) = 120.561406 0.000754 2.006241 122.567647 48 B(3,1,4) = 120.212907 0.000094 -0.087263 120.125643 49 B(3,1,12) = 119.883404 -0.000029 0.116010 119.999414 50 B(3,2,11) = 120.168957 0.000406 1.203387 121.372344 51 B(3,2,13) = 119.143495 0.000004 0.260461 119.403956 52 B(4,1,12) = 119.903689 -0.000064 -0.028746 119.874943 53 B(4,5,6) = 120.561375 0.000754 2.006296 122.567670 54 B(4,5,11) = 119.617492 -0.000499 -1.115728 118.501764 55 B(5,4,15) = 120.687378 -0.000410 -1.463806 119.223573 56 B(5,6,7) = 120.356345 0.000660 2.006635 122.362981 57 B(5,6,16) = 119.779717 -0.000318 -0.955966 118.823751 58 B(5,11,10) = 119.820928 -0.000255 -0.890548 118.930379 59 B(6,5,11) = 119.821134 -0.000255 -0.890567 118.930566 60 B(6,7,8) = 120.384839 0.000748 2.138930 122.523770 61 B(6,7,9) = 119.822270 -0.000405 -1.115934 118.706336 62 B(7,6,16) = 119.863938 -0.000341 -1.050669 118.813268 63 B(7,8,17) = 119.792919 -0.000343 -1.022994 118.769924 64 B(7,8,19) = 120.415064 0.000686 2.045578 122.460642 65 B(7,9,10) = 119.823209 -0.000405 -1.116375 118.706834 66 B(7,9,20) = 119.792046 -0.000343 -1.022582 118.769464 67 B(8,7,9) = 119.792890 -0.000343 -1.022996 118.769895 68 B(8,19,21) = 119.792046 -0.000343 -1.022582 118.769464 69 B(8,19,22) = 120.384745 0.000748 2.138957 122.523702 70 B(9,10,11) = 120.356114 0.000660 2.006790 122.362904 71 B(9,10,18) = 119.864648 -0.000342 -1.051026 118.813623 72 B(9,20,21) = 120.415064 0.000686 2.045578 122.460642 73 B(9,20,23) = 119.792017 -0.000343 -1.022583 118.769434 74 B(10,9,20) = 120.384745 0.000748 2.138957 122.523702 75 B(11,2,13) = 120.687548 -0.000410 -1.463847 119.223701 76 B(11,10,18) = 119.779237 -0.000318 -0.955764 118.823473 77 B(17,8,19) = 119.792017 -0.000343 -1.022583 118.769434 78 B(19,21,20) = 119.792890 -0.000343 -1.022996 118.769895 79 B(19,21,24) = 119.822270 -0.000405 -1.115934 118.706336 80 B(19,22,25) = 120.356114 0.000660 2.006790 122.362904 81 B(19,22,26) = 119.864648 -0.000342 -1.051026 118.813623 82 B(20,21,24) = 120.384839 0.000748 2.138930 122.523770 83 B(21,19,22) = 119.823209 -0.000405 -1.116375 118.706834 84 B(21,20,23) = 119.792919 -0.000343 -1.022994 118.769924 85 B(21,24,27) = 120.356345 0.000660 2.006635 122.362981 86 B(21,24,28) = 119.863938 -0.000341 -1.050669 118.813268 87 B(22,25,27) = 119.820928 -0.000255 -0.890548 118.930379 88 B(22,25,29) = 120.561406 0.000754 2.006241 122.567647 89 B(24,27,25) = 119.821134 -0.000255 -0.890567 118.930566 90 B(24,27,30) = 120.561375 0.000754 2.006296 122.567670 91 B(25,22,26) = 119.779237 -0.000318 -0.955764 118.823473 92 B(25,27,30) = 119.617492 -0.000499 -1.115728 118.501764 93 B(25,29,31) = 120.168957 0.000406 1.203387 121.372344 94 B(25,29,32) = 120.687548 -0.000410 -1.463847 119.223701 95 B(27,24,28) = 119.779717 -0.000318 -0.955966 118.823751 96 B(27,25,29) = 119.617667 -0.000499 -1.115693 118.501974 97 B(27,30,33) = 120.169267 0.000406 1.203198 121.372465 98 B(27,30,34) = 120.687378 -0.000410 -1.463806 119.223573 99 B(29,31,33) = 120.213711 0.000093 -0.087901 120.125810 100 B(29,31,35) = 119.904037 -0.000064 -0.028939 119.875098 101 B(30,33,31) = 120.212907 0.000094 -0.087263 120.125643 102 B(30,33,36) = 119.903689 -0.000064 -0.028746 119.874943 103 B(31,29,32) = 119.143495 0.000004 0.260461 119.403956 104 B(31,33,36) = 119.883404 -0.000029 0.116010 119.999414 105 B(33,30,34) = 119.143355 0.000004 0.260607 119.403962 106 B(33,31,35) = 119.882252 -0.000029 0.116840 119.999092 107 D(1,3,2,11) = 0.000000 -0.000000 0.000000 0.000000 108 D(1,3,2,13) = 180.000000 0.000000 0.000000 180.000000 109 D(1,4,5,6) = -179.998061 -0.000000 -0.001051 -179.999112 110 D(1,4,5,11) = 0.000000 -0.000000 0.000000 0.000000 111 D(2,3,1,4) = 0.000000 -0.000000 0.000000 0.000000 112 D(2,3,1,12) = 180.000000 -0.000000 0.000000 180.000000 113 D(2,11,5,4) = 0.000000 -0.000000 0.000000 0.000000 114 D(2,11,5,6) = 179.998604 0.000000 0.001396 180.000000 115 D(2,11,10,9) = -179.997336 -0.000000 -0.001293 -179.998629 116 D(2,11,10,18) = 0.000930 -0.000000 -0.000930 0.000000 117 D(3,1,4,5) = 0.000000 0.000000 0.000000 0.000000 118 D(3,1,4,15) = 180.000000 -0.000000 0.000000 180.000000 119 D(3,2,11,5) = 0.000000 0.000000 0.000000 0.000000 120 D(3,2,11,10) = 179.998405 0.000000 0.001595 180.000000 121 D(4,1,3,14) = 180.000000 0.000000 0.000000 180.000000 122 D(4,5,6,7) = 179.997198 0.000000 0.001393 179.998591 123 D(4,5,6,16) = -0.001568 0.000000 0.000663 -0.000906 124 D(4,5,11,10) = -179.998764 -0.000000 -0.001236 -180.000000 125 D(5,4,1,12) = 179.998965 0.000000 0.001035 180.000000 126 D(5,6,7,8) = -179.998789 -0.000000 -0.001211 -180.000000 127 D(5,6,7,9) = 0.001432 -0.000000 -0.001432 0.000000 128 D(5,11,2,13) = 180.000000 -0.000000 0.000000 180.000000 129 D(5,11,10,9) = 0.001670 -0.000000 -0.000837 0.000833 130 D(5,11,10,18) = 180.000000 0.000000 0.000000 180.000000 131 D(6,5,4,15) = 0.001273 -0.000000 -0.001273 0.000000 132 D(6,5,11,10) = 0.000000 0.000000 0.000000 0.000000 133 D(6,7,8,17) = 0.000000 -0.000000 0.000000 0.000000 134 D(6,7,8,19) = 180.000000 0.000000 0.000000 180.000000 135 D(6,7,9,10) = 0.000000 0.000000 0.000000 0.000000 136 D(6,7,9,20) = 180.000000 -0.000000 0.000000 180.000000 137 D(7,6,5,11) = -0.001140 0.000000 0.001140 0.000000 138 D(7,8,19,21) = 0.000853 -0.000000 -0.000853 0.000000 139 D(7,8,19,22) = 180.000000 -0.000000 0.000000 180.000000 140 D(7,9,10,11) = -0.001379 0.000000 0.001379 0.000000 141 D(7,9,10,18) = 180.000000 -0.000000 0.000000 180.000000 142 D(7,9,20,21) = -0.000853 0.000000 0.000853 0.000000 143 D(7,9,20,23) = 180.000000 0.000000 0.000000 180.000000 144 D(8,7,6,16) = 0.000000 0.000000 0.000000 0.000000 145 D(8,7,9,10) = 180.000000 0.000000 0.000000 180.000000 146 D(8,7,9,20) = 0.000848 -0.000000 -0.000848 0.000000 147 D(8,19,21,20) = -0.000848 0.000000 0.000848 0.000000 148 D(8,19,21,24) = 180.000000 0.000000 0.000000 180.000000 149 D(8,19,22,25) = -179.997815 -0.000000 -0.001080 -179.998894 150 D(8,19,22,26) = 0.000000 -0.000000 0.000000 0.000000 151 D(9,7,6,16) = 180.000000 -0.000000 0.000000 180.000000 152 D(9,7,8,17) = 180.000000 0.000000 0.000000 180.000000 153 D(9,7,8,19) = -0.000853 0.000000 0.000853 0.000000 154 D(9,20,21,19) = 0.000853 -0.000000 -0.000853 0.000000 155 D(9,20,21,24) = 180.000000 -0.000000 0.000000 180.000000 156 D(10,9,20,21) = 180.000000 0.000000 0.000000 180.000000 157 D(10,9,20,23) = 0.000865 -0.000000 -0.000865 0.000000 158 D(10,11,2,13) = -0.001061 0.000000 0.001061 0.000000 159 D(11,2,3,14) = -179.998759 -0.000000 -0.001241 -180.000000 160 D(11,5,4,15) = 180.000000 0.000000 0.000000 180.000000 161 D(11,5,6,16) = 180.000000 -0.000000 0.000000 180.000000 162 D(11,10,9,20) = 179.997815 0.000000 0.001080 179.998894 163 D(12,1,3,14) = 0.000000 0.000000 0.000000 0.000000 164 D(12,1,4,15) = 0.000000 0.000000 0.000000 0.000000 165 D(13,2,3,14) = 0.000000 -0.000000 0.000000 0.000000 166 D(17,8,19,21) = 180.000000 -0.000000 0.000000 180.000000 167 D(17,8,19,22) = -0.000865 0.000000 0.000865 0.000000 168 D(18,10,9,20) = 0.000000 0.000000 0.000000 0.000000 169 D(19,21,20,23) = 180.000000 -0.000000 0.000000 180.000000 170 D(19,21,24,27) = -0.001432 0.000000 0.001432 0.000000 171 D(19,21,24,28) = 180.000000 0.000000 0.000000 180.000000 172 D(19,22,25,27) = -0.001670 0.000000 0.000837 -0.000833 173 D(19,22,25,29) = 179.997336 0.000000 0.001293 179.998629 174 D(20,21,19,22) = 180.000000 -0.000000 0.000000 180.000000 175 D(20,21,24,27) = 179.998789 0.000000 0.001211 180.000000 176 D(20,21,24,28) = 0.000000 -0.000000 0.000000 0.000000 177 D(21,19,22,25) = 0.001379 -0.000000 -0.001379 0.000000 178 D(21,19,22,26) = 180.000000 0.000000 0.000000 180.000000 179 D(21,24,27,25) = 0.001140 -0.000000 -0.001140 0.000000 180 D(21,24,27,30) = -179.997198 -0.000000 -0.001393 -179.998591 181 D(22,19,21,24) = 0.000000 -0.000000 0.000000 0.000000 182 D(22,25,27,24) = 0.000000 -0.000000 0.000000 0.000000 183 D(22,25,27,30) = 179.998764 0.000000 0.001236 180.000000 184 D(22,25,29,31) = -179.998405 -0.000000 -0.001595 -180.000000 185 D(22,25,29,32) = 0.001061 -0.000000 -0.001061 0.000000 186 D(23,20,21,24) = 0.000000 0.000000 0.000000 0.000000 187 D(24,27,25,29) = -179.998604 -0.000000 -0.001396 -180.000000 188 D(24,27,30,33) = 179.998061 0.000000 0.001051 179.999112 189 D(24,27,30,34) = -0.001273 0.000000 0.001273 0.000000 190 D(25,27,24,28) = 180.000000 0.000000 0.000000 180.000000 191 D(25,27,30,33) = 0.000000 0.000000 0.000000 0.000000 192 D(25,27,30,34) = 180.000000 -0.000000 0.000000 180.000000 193 D(25,29,31,33) = 0.000000 0.000000 0.000000 0.000000 194 D(25,29,31,35) = 179.998759 0.000000 0.001241 180.000000 195 D(26,22,25,27) = 180.000000 -0.000000 0.000000 180.000000 196 D(26,22,25,29) = -0.000930 0.000000 0.000930 0.000000 197 D(27,25,29,31) = 0.000000 -0.000000 0.000000 0.000000 198 D(27,25,29,32) = 180.000000 0.000000 0.000000 180.000000 199 D(27,30,33,31) = 0.000000 -0.000000 0.000000 0.000000 200 D(27,30,33,36) = -179.998965 -0.000000 -0.001035 -180.000000 201 D(28,24,27,30) = 0.001568 -0.000000 -0.000663 0.000906 202 D(29,25,27,30) = 0.000000 0.000000 0.000000 0.000000 203 D(29,31,33,30) = 0.000000 0.000000 0.000000 0.000000 204 D(29,31,33,36) = 180.000000 0.000000 0.000000 180.000000 205 D(30,33,31,35) = 180.000000 -0.000000 0.000000 180.000000 206 D(31,33,30,34) = 180.000000 0.000000 0.000000 180.000000 207 D(32,29,31,33) = 180.000000 -0.000000 0.000000 180.000000 208 D(32,29,31,35) = 0.000000 0.000000 0.000000 0.000000 209 D(34,30,33,36) = 0.000000 -0.000000 0.000000 0.000000 210 D(35,31,33,36) = 0.000000 -0.000000 0.000000 0.000000 --------------------------------------------------------------------------- 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 -847.03007376 -8.47e+02 2.95e-02 5.87e-03 o 6.55e-02 1.64e-02 o ~ --------------------------------------------------------------------------------------------- Writing optimization data to binary file. Structure for next step: Cartesian Geometry (in Angstrom) C -1.3501511603 -1.0375637776 5.9584966479 C -1.9562612898 -2.4514698380 4.0889395262 C -1.9725572057 -2.1952402806 5.4491326137 C -0.7203502067 -0.1526719124 5.1003808208 C -0.6827767516 -0.3817907888 3.6978822500 C -0.0488005164 0.5021069435 2.8013665703 C -0.0140631260 0.2702514144 1.4089917039 C 0.6202281143 1.1536343197 0.5075834593 C -0.6541805565 -0.9203666779 0.8851402126 C -1.2878233272 -1.8024778623 1.7873777818 C -1.3196404534 -1.5663605029 3.1766893063 H -1.3641725278 -0.8385378283 7.0261151864 H -2.4392021266 -3.3464648678 3.7094008677 H -2.4661241954 -2.8881716737 6.1243053421 H -0.2447898962 0.7351446028 5.5052551144 H 0.4298116188 1.3928178252 3.1953731150 H 1.0993271577 2.0447552726 0.8996612255 H -1.7675311622 -2.6942490709 1.3971210671 C 0.6541805565 0.9203666779 -0.8851402126 C -0.6202281143 -1.1536343197 -0.5075834593 C 0.0140631260 -0.2702514144 -1.4089917039 C 1.2878233272 1.8024778623 -1.7873777818 H -1.0993271577 -2.0447552726 -0.8996612255 C 0.0488005164 -0.5021069435 -2.8013665703 C 1.3196404534 1.5663605029 -3.1766893063 H 1.7675311622 2.6942490709 -1.3971210671 C 0.6827767516 0.3817907888 -3.6978822500 H -0.4298116188 -1.3928178252 -3.1953731150 C 1.9562612898 2.4514698380 -4.0889395262 C 0.7203502067 0.1526719124 -5.1003808208 C 1.9725572057 2.1952402806 -5.4491326137 H 2.4392021266 3.3464648678 -3.7094008677 C 1.3501511603 1.0375637776 -5.9584966479 H 0.2447898962 -0.7351446028 -5.5052551144 H 2.4661241954 2.8881716737 -6.1243053421 H 1.3641725278 0.8385378283 -7.0261151864 -------------------------- OPTKING Finished Execution -------------------------- Structure for next step: Molecular point group: ci Full point group: Ci Geometry (in Angstrom), charge = -1, multiplicity = 2: C -1.350151165576 -1.037563781644 5.958496671286 C -1.956261297461 -2.451469847613 4.088939542307 C -1.972557213485 -2.195240289268 5.449132635167 C -0.720350209523 -0.152671913000 5.100380840887 C -0.682776754240 -0.381790790298 3.697882264564 C -0.048800516549 0.502106945510 2.801366581303 C -0.014063126038 0.270251415426 1.408991709465 C 0.620228116726 1.153634324187 0.507583461307 C -0.654180559095 -0.920366681495 0.885140216128 C -1.287823332228 -1.802477869346 1.787377788821 C -1.319640458571 -1.566360509070 3.176689318833 H -1.364172533128 -0.838537831621 7.026115214043 H -2.439202136203 -3.346464880988 3.709400882241 H -2.466124205139 -2.888171685063 6.124305366173 H -0.244789897128 0.735144605687 5.505255136008 H 0.429811620523 1.392817830674 3.195373127547 H 1.099327162058 2.044755280625 0.899661229055 H -1.767531169172 -2.694249081493 1.397121072573 C 0.654180559095 0.920366681495 -0.885140216128 C -0.620228116726 -1.153634324187 -0.507583461307 C 0.014063126038 -0.270251415426 -1.408991709465 C 1.287823332228 1.802477869346 -1.787377788821 H -1.099327162058 -2.044755280625 -0.899661229055 C 0.048800516549 -0.502106945510 -2.801366581303 C 1.319640458571 1.566360509070 -3.176689318833 H 1.767531169172 2.694249081493 -1.397121072573 C 0.682776754240 0.381790790298 -3.697882264564 H -0.429811620523 -1.392817830674 -3.195373127547 C 1.956261297461 2.451469847613 -4.088939542307 C 0.720350209523 0.152671913000 -5.100380840887 C 1.972557213485 2.195240289268 -5.449132635167 H 2.439202136203 3.346464880988 -3.709400882241 C 1.350151165576 1.037563781644 -5.958496671286 H 0.244789897128 -0.735144605687 -5.505255136008 H 2.466124205139 2.888171685063 -6.124305366173 H 1.364172533128 0.838537831621 -7.026115214043 Scratch directory: /scratch/jj1m21// gradient() will perform analytic gradient computation. *** tstart() called on red471.cluster.local *** at Fri Apr 29 16:31:28 2022 => Loading Basis Set <= Name: 6-311G(D,P) Role: ORBITAL Keyword: BASIS atoms 1-11, 19-22, 24-25, 27, 29-31, 33 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311g_d_p_.gbs atoms 12-18, 23, 26, 28, 32, 34-36 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311g_d_p_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 20 Threads, 76293 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: ci Full point group: Ci Geometry (in Angstrom), charge = -1, multiplicity = 2: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.350151165576 -1.037563781644 5.958496671286 12.000000000000 C -1.956261297461 -2.451469847613 4.088939542307 12.000000000000 C -1.972557213485 -2.195240289268 5.449132635167 12.000000000000 C -0.720350209523 -0.152671913000 5.100380840887 12.000000000000 C -0.682776754240 -0.381790790298 3.697882264564 12.000000000000 C -0.048800516549 0.502106945510 2.801366581303 12.000000000000 C -0.014063126038 0.270251415426 1.408991709465 12.000000000000 C 0.620228116726 1.153634324187 0.507583461307 12.000000000000 C -0.654180559095 -0.920366681495 0.885140216128 12.000000000000 C -1.287823332228 -1.802477869346 1.787377788821 12.000000000000 C -1.319640458571 -1.566360509070 3.176689318833 12.000000000000 H -1.364172533128 -0.838537831621 7.026115214043 1.007825032230 H -2.439202136203 -3.346464880988 3.709400882241 1.007825032230 H -2.466124205139 -2.888171685063 6.124305366173 1.007825032230 H -0.244789897128 0.735144605687 5.505255136008 1.007825032230 H 0.429811620523 1.392817830674 3.195373127547 1.007825032230 H 1.099327162058 2.044755280625 0.899661229055 1.007825032230 H -1.767531169172 -2.694249081493 1.397121072573 1.007825032230 C 0.654180559095 0.920366681495 -0.885140216128 12.000000000000 C -0.620228116726 -1.153634324187 -0.507583461307 12.000000000000 C 0.014063126038 -0.270251415426 -1.408991709465 12.000000000000 C 1.287823332228 1.802477869346 -1.787377788821 12.000000000000 H -1.099327162058 -2.044755280625 -0.899661229055 1.007825032230 C 0.048800516549 -0.502106945510 -2.801366581303 12.000000000000 C 1.319640458571 1.566360509070 -3.176689318833 12.000000000000 H 1.767531169172 2.694249081493 -1.397121072573 1.007825032230 C 0.682776754240 0.381790790298 -3.697882264564 12.000000000000 H -0.429811620523 -1.392817830674 -3.195373127547 1.007825032230 C 1.956261297461 2.451469847613 -4.088939542307 12.000000000000 C 0.720350209523 0.152671913000 -5.100380840887 12.000000000000 C 1.972557213485 2.195240289268 -5.449132635167 12.000000000000 H 2.439202136203 3.346464880988 -3.709400882241 1.007825032230 C 1.350151165576 1.037563781644 -5.958496671286 12.000000000000 H 0.244789897128 -0.735144605687 -5.505255136008 1.007825032230 H 2.466124205139 2.888171685063 -6.124305366173 1.007825032230 H 1.364172533128 0.838537831621 -7.026115214043 1.007825032230 Running in ci symmetry. Rotational constants: A = 0.04453 B = 0.00387 C = 0.00356 [cm^-1] Rotational constants: A = 1335.12311 B = 116.00591 C = 106.73218 [MHz] Nuclear repulsion = 1488.637625404852542 Charge = -1 Multiplicity = 2 Electrons = 147 Nalpha = 74 Nbeta = 73 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-311G(D,P) Blend: 6-311G(D,P) Number of shells: 232 Number of basis functions: 480 Number of Cartesian functions: 502 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.1.5 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => 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) (10.1021/j100096a001) 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 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 740584 Total Blocks = 5258 Max Points = 256 Max Functions = 305 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-311G(D,P) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-11, 19-22, 24-25, 27, 29-31, 33 entry C line 125 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 12-18, 23, 26, 28, 32, 34-36 entry H line 51 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G(D,P) Role: ORBITAL Keyword: BASIS atoms 1-11, 19-22, 24-25, 27, 29-31, 33 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311g_d_p_.gbs atoms 12-18, 23, 26, 28, 32, 34-36 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311g_d_p_.gbs Reading orbitals from file /scratch/jj1m21//stdout.default.32285.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 2.469 GiB; user supplied 51.758 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 20 Memory [MiB]: 53000 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 36.4592 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G(D,P) AUX) Blend: CC-PVTZ-JKFIT Number of shells: 690 Number of basis functions: 2158 Number of Cartesian functions: 2602 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 4.121 [GiB]. Minimum eigenvalue in the overlap matrix is 4.8297101146E-05. Reciprocal condition number of the overlap matrix is 6.9149959004E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- Ag 240 240 37 37 37 0 Au 240 240 37 36 36 1 ------------------------------------------------------- Total 480 480 74 73 73 1 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -846.96662468671002 -8.46967e+02 5.33203e-04 @DF-UKS iter 1: -847.03841573153113 -7.17910e-02 1.74266e-04 DIIS @DF-UKS iter 2: -847.03122902596351 7.18671e-03 3.64272e-04 DIIS @DF-UKS iter 3: -847.04061360637388 -9.38458e-03 3.88176e-05 DIIS @DF-UKS iter 4: -847.04068651468788 -7.29083e-05 1.47565e-05 DIIS @DF-UKS iter 5: -847.04070172380216 -1.52091e-05 4.10015e-06 DIIS @DF-UKS iter 6: -847.04070270927787 -9.85476e-07 1.20477e-06 DIIS @DF-UKS iter 7: -847.04070281031136 -1.01033e-07 3.26579e-07 DIIS @DF-UKS iter 8: -847.04070282042449 -1.01131e-08 1.13715e-07 DIIS @DF-UKS iter 9: -847.04070282232533 -1.90084e-09 5.18963e-08 DIIS @DF-UKS iter 10: -847.04070282268322 -3.57886e-10 3.00425e-08 DIIS @DF-UKS iter 11: -847.04070282276916 -8.59472e-11 7.69050e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Nalpha = 74.0000800551 ; deviation = 8.006e-05 Nbeta = 73.0000575028 ; deviation = 5.750e-05 Ntotal = 147.0001375578 ; deviation = 1.376e-04 @Spin Contamination Metric: 1.426267396E-02 @S^2 Expected: 7.500000000E-01 @S^2 Observed: 7.642626740E-01 @S Expected: 5.000000000E-01 @S Observed: 5.000000000E-01 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Au -10.056681 1Ag -10.056680 2Au -10.056303 2Ag -10.056303 3Au -10.055550 3Ag -10.055550 4Au -10.055121 4Ag -10.055121 5Au -10.054359 5Ag -10.054359 6Ag -10.054315 6Au -10.054314 7Au -10.053897 7Ag -10.053884 8Au -10.053529 8Ag -10.053525 9Au -10.039446 9Ag -10.039445 10Au -10.039435 10Ag -10.039434 11Au -10.033002 11Ag -10.032992 12Ag -0.756459 12Au -0.747617 13Ag -0.724559 13Au -0.693490 14Au -0.659752 14Ag -0.654030 15Ag -0.650093 15Au -0.627152 16Au -0.614705 16Ag -0.596279 17Au -0.555456 17Ag -0.547390 18Au -0.498950 18Ag -0.493099 19Ag -0.479811 19Au -0.471043 20Ag -0.464937 20Au -0.450590 21Ag -0.397748 21Au -0.397250 22Ag -0.394649 23Ag -0.367604 22Au -0.357625 23Au -0.345289 24Ag -0.328949 24Au -0.326994 25Au -0.325255 25Ag -0.312101 26Au -0.302420 26Ag -0.296032 27Ag -0.289956 27Au -0.281055 28Au -0.280963 28Ag -0.274769 29Au -0.274244 29Ag -0.268913 30Au -0.256421 31Au -0.241400 32Au -0.237441 30Ag -0.230386 33Au -0.212202 31Ag -0.207831 32Ag -0.204596 33Ag -0.198895 34Ag -0.183295 34Au -0.168489 35Au -0.160669 35Ag -0.139236 36Ag -0.119341 36Au -0.099656 37Ag -0.051257 37Au -0.007806 Alpha Virtual: 38Ag 0.069578 38Au 0.103877 39Au 0.115979 39Ag 0.139192 40Ag 0.144650 41Ag 0.146110 40Au 0.146136 41Au 0.158590 42Au 0.158645 42Ag 0.165771 43Ag 0.178451 43Au 0.183014 44Au 0.185527 44Ag 0.198071 45Ag 0.198544 45Au 0.206492 46Au 0.213905 47Au 0.220263 46Ag 0.242290 47Ag 0.260573 48Ag 0.265209 48Au 0.289577 49Au 0.306274 49Ag 0.312233 50Ag 0.323431 51Ag 0.349923 50Au 0.353598 51Au 0.368356 52Au 0.371629 52Ag 0.382526 53Au 0.383055 53Ag 0.389980 54Ag 0.403028 54Au 0.410720 55Au 0.411016 55Ag 0.411506 56Au 0.418116 56Ag 0.424879 57Au 0.438150 57Ag 0.449488 58Ag 0.462981 58Au 0.483557 59Au 0.490222 60Au 0.492587 59Ag 0.496995 60Ag 0.497647 61Au 0.499773 61Ag 0.505340 62Ag 0.512743 62Au 0.515103 63Au 0.515380 64Au 0.519720 63Ag 0.524749 64Ag 0.528278 65Au 0.537215 65Ag 0.538678 66Au 0.538836 67Au 0.540468 66Ag 0.542629 67Ag 0.545404 68Ag 0.555405 69Ag 0.567574 68Au 0.568779 69Au 0.571263 70Ag 0.576415 70Au 0.580486 71Au 0.584289 71Ag 0.586076 72Au 0.592830 73Au 0.600923 72Ag 0.603937 74Au 0.604685 75Au 0.604784 73Ag 0.607446 74Ag 0.609404 75Ag 0.609429 76Au 0.626565 76Ag 0.635084 77Ag 0.636421 77Au 0.642010 78Au 0.653279 78Ag 0.655254 79Au 0.676105 79Ag 0.697580 80Ag 0.699281 80Au 0.704106 81Au 0.711055 81Ag 0.719845 82Ag 0.722672 82Au 0.724873 83Au 0.730863 84Au 0.737662 83Ag 0.741352 84Ag 0.741494 85Au 0.743112 85Ag 0.743505 86Ag 0.763340 87Ag 0.763843 86Au 0.776752 87Au 0.781087 88Ag 0.797783 89Ag 0.800299 88Au 0.801606 90Ag 0.825803 89Au 0.833669 91Ag 0.838242 92Ag 0.838296 90Au 0.841478 91Au 0.843498 92Au 0.878468 93Au 0.881661 93Ag 0.883900 94Ag 0.893061 95Ag 0.900637 96Ag 0.910566 94Au 0.912413 95Au 0.915939 97Ag 0.926743 96Au 0.929300 97Au 0.951337 98Ag 0.953771 99Ag 0.964229 98Au 0.967441 99Au 0.970608 100Ag 1.001156 100Au 1.016669 101Ag 1.020636 101Au 1.033876 102Au 1.044095 102Ag 1.053401 103Au 1.072758 104Au 1.078462 105Au 1.082320 103Ag 1.087509 104Ag 1.088389 106Au 1.089156 105Ag 1.115387 106Ag 1.126227 107Ag 1.136894 108Ag 1.150192 107Au 1.152088 109Ag 1.157579 108Au 1.162977 109Au 1.176324 110Ag 1.179487 111Ag 1.184678 110Au 1.186815 111Au 1.199341 112Au 1.199838 112Ag 1.200747 113Ag 1.209062 113Au 1.225015 114Ag 1.225312 114Au 1.245933 115Au 1.249675 115Ag 1.253396 116Ag 1.257942 116Au 1.269891 117Ag 1.279782 118Ag 1.302822 117Au 1.305784 118Au 1.319963 119Ag 1.333349 119Au 1.354472 120Ag 1.357143 121Ag 1.398727 120Au 1.398883 121Au 1.428558 122Ag 1.445637 122Au 1.457160 123Ag 1.465166 123Au 1.491136 124Ag 1.522388 125Ag 1.528664 124Au 1.529044 125Au 1.533070 126Au 1.553987 127Au 1.561028 126Ag 1.561145 127Ag 1.573645 128Ag 1.580693 128Au 1.586234 129Au 1.599202 129Ag 1.610005 130Ag 1.623790 130Au 1.628656 131Au 1.635604 132Au 1.636884 131Ag 1.647874 132Ag 1.656359 133Au 1.659403 133Ag 1.659422 134Ag 1.665190 134Au 1.667390 135Au 1.668410 136Au 1.691569 135Ag 1.700192 136Ag 1.706538 137Au 1.722418 138Au 1.724674 137Ag 1.743616 139Au 1.750232 138Ag 1.772598 139Ag 1.793205 140Au 1.809631 141Au 1.818072 140Ag 1.823054 142Au 1.829610 141Ag 1.835631 143Au 1.843075 142Ag 1.843386 143Ag 1.848321 144Au 1.857473 144Ag 1.860913 145Au 1.907896 146Au 1.910493 145Ag 1.917186 146Ag 1.917897 147Ag 1.925602 147Au 1.938524 148Au 1.944585 148Ag 1.946058 149Au 1.957043 149Ag 1.958739 150Au 1.968628 150Ag 1.994852 151Au 1.997129 151Ag 1.997576 152Au 2.011758 153Au 2.011830 152Ag 2.011986 153Ag 2.025452 154Au 2.032268 154Ag 2.037843 155Au 2.041041 155Ag 2.046813 156Ag 2.050248 156Au 2.059993 157Ag 2.062133 157Au 2.069693 158Au 2.070556 158Ag 2.098102 159Au 2.119001 159Ag 2.126929 160Au 2.127285 160Ag 2.140480 161Ag 2.147727 162Ag 2.181864 161Au 2.204028 162Au 2.211401 163Au 2.216789 164Au 2.218937 163Ag 2.245317 164Ag 2.262021 165Ag 2.278938 165Au 2.279091 166Au 2.291710 167Au 2.324091 166Ag 2.326314 168Au 2.336064 167Ag 2.349684 168Ag 2.360668 169Ag 2.361899 170Ag 2.384430 169Au 2.384639 170Au 2.399322 171Ag 2.405782 172Ag 2.406474 171Au 2.412465 172Au 2.441679 173Ag 2.484818 173Au 2.504459 174Au 2.517399 174Ag 2.520610 175Au 2.551295 175Ag 2.556574 176Au 2.582246 176Ag 2.583927 177Ag 2.591134 177Au 2.638269 178Au 2.650818 178Ag 2.660340 179Au 2.661788 179Ag 2.677184 180Au 2.688184 180Ag 2.705129 181Au 2.709428 182Au 2.715165 181Ag 2.716120 182Ag 2.719268 183Ag 2.737794 183Au 2.737808 184Ag 2.743623 185Ag 2.748019 184Au 2.755545 185Au 2.764324 186Ag 2.782927 187Ag 2.786834 188Ag 2.787418 186Au 2.788909 187Au 2.808761 188Au 2.810854 189Au 2.815044 190Au 2.815101 191Au 2.818697 189Ag 2.821475 190Ag 2.823125 191Ag 2.832294 192Au 2.855650 192Ag 2.869996 193Au 2.875333 194Au 2.883561 193Ag 2.888900 194Ag 2.891682 195Ag 2.902269 196Ag 2.911257 195Au 2.911664 197Ag 2.937268 196Au 2.942913 197Au 2.984563 198Au 2.989580 199Au 2.990283 198Ag 2.997952 200Au 3.028767 199Ag 3.047273 201Au 3.049735 200Ag 3.058815 201Ag 3.070117 202Au 3.080592 202Ag 3.117587 203Ag 3.120444 203Au 3.157390 204Ag 3.186510 205Ag 3.201258 204Au 3.204759 205Au 3.288732 206Ag 3.288770 206Au 3.295021 207Au 3.307328 207Ag 3.323402 208Au 3.357698 208Ag 3.434781 209Au 3.436726 209Ag 3.440912 210Ag 3.478094 211Ag 3.483469 210Au 3.485124 211Au 3.486120 212Ag 3.492581 212Au 3.502003 213Ag 3.520779 213Au 3.549334 214Ag 3.555957 215Ag 3.583639 214Au 3.585996 216Ag 3.622146 215Au 3.645000 216Au 3.692601 217Ag 3.706799 217Au 3.737947 218Ag 3.750216 218Au 3.764606 219Ag 3.765692 219Au 3.792989 220Au 3.809665 220Ag 3.810998 221Au 4.131372 221Ag 4.131852 222Au 4.136307 222Ag 4.139489 223Au 4.281081 223Ag 4.285932 224Ag 4.300152 224Au 4.336571 225Ag 4.352301 225Au 4.355260 226Au 4.383212 226Ag 4.515696 227Au 4.753814 227Ag 4.927961 228Ag 4.933571 228Au 4.934905 229Au 4.954970 229Ag 4.957344 230Ag 23.529746 230Au 23.665800 231Ag 23.815501 231Au 23.932921 232Au 23.941686 232Ag 23.971267 233Au 24.013637 233Ag 24.039018 234Ag 24.051115 234Au 24.093370 235Au 24.095012 235Ag 24.113346 236Ag 24.180823 236Au 24.199710 237Ag 24.202085 237Au 24.214804 238Ag 24.215935 238Au 24.221828 239Ag 24.240781 239Au 24.252337 240Au 24.294830 240Ag 24.295148 Beta Occupied: 1Au -10.056877 1Ag -10.056876 2Au -10.056498 2Ag -10.056497 3Au -10.055165 3Ag -10.055164 4Au -10.054719 4Ag -10.054719 5Au -10.054639 5Ag -10.054625 6Au -10.054268 6Ag -10.054266 7Au -10.053624 7Ag -10.053624 8Ag -10.053606 8Au -10.053606 9Au -10.037297 9Ag -10.037297 10Au -10.037286 10Ag -10.037284 11Au -10.030187 11Ag -10.030176 12Ag -0.754654 12Au -0.745966 13Ag -0.722828 13Au -0.691724 14Au -0.656329 14Ag -0.652008 15Ag -0.647614 15Au -0.624316 16Au -0.614272 16Ag -0.593430 17Au -0.551737 17Ag -0.543038 18Au -0.497189 18Ag -0.492838 19Ag -0.478038 19Au -0.469128 20Ag -0.462538 20Au -0.447738 21Ag -0.396997 21Au -0.396371 22Ag -0.393118 23Ag -0.366301 22Au -0.356723 23Au -0.344086 24Ag -0.328095 24Au -0.325843 25Au -0.324848 25Ag -0.311192 26Au -0.301539 26Ag -0.295091 27Ag -0.288747 27Au -0.279259 28Au -0.276205 28Ag -0.273497 29Au -0.273255 29Ag -0.264507 30Au -0.255775 31Au -0.236476 32Au -0.236445 30Ag -0.229838 33Au -0.211724 31Ag -0.206402 32Ag -0.199157 33Ag -0.198446 34Ag -0.174196 34Au -0.161656 35Au -0.154247 35Ag -0.131095 36Ag -0.117541 36Au -0.089981 37Ag -0.034292 Beta Virtual: 37Au 0.036206 38Ag 0.082476 38Au 0.102507 39Au 0.126158 39Ag 0.146306 40Au 0.146329 40Ag 0.146791 41Ag 0.153459 41Au 0.159079 42Ag 0.166092 42Au 0.167803 43Ag 0.179176 43Au 0.183424 44Au 0.186097 44Ag 0.198464 45Ag 0.199087 45Au 0.210547 46Au 0.214320 47Au 0.220976 46Ag 0.242728 47Ag 0.262070 48Ag 0.269386 48Au 0.290379 49Au 0.309600 49Ag 0.311922 50Ag 0.325534 51Ag 0.351702 50Au 0.353913 51Au 0.368487 52Au 0.372294 52Ag 0.382617 53Au 0.384195 53Ag 0.390751 54Ag 0.402854 54Au 0.410841 55Au 0.411028 55Ag 0.412288 56Au 0.420438 56Ag 0.427102 57Au 0.439742 57Ag 0.452125 58Ag 0.463868 58Au 0.484111 59Au 0.494195 60Au 0.494207 59Ag 0.499582 60Ag 0.500872 61Au 0.504278 61Ag 0.507108 62Ag 0.514947 62Au 0.517211 63Au 0.518653 64Au 0.523593 63Ag 0.525807 64Ag 0.537366 65Au 0.538708 65Ag 0.542565 66Au 0.542823 67Au 0.543894 66Ag 0.544595 67Ag 0.545582 68Ag 0.556306 68Au 0.569647 69Ag 0.572543 69Au 0.575396 70Ag 0.578211 70Au 0.582185 71Au 0.584794 71Ag 0.586985 72Au 0.593833 72Ag 0.604426 73Au 0.604784 74Au 0.605667 75Au 0.608763 73Ag 0.609046 74Ag 0.611685 75Ag 0.612270 76Au 0.626573 76Ag 0.635888 77Ag 0.639943 77Au 0.643444 78Ag 0.657840 78Au 0.658582 79Au 0.677986 79Ag 0.698053 80Ag 0.700892 80Au 0.705225 81Au 0.711788 81Ag 0.721138 82Au 0.725450 82Ag 0.727905 83Au 0.734769 84Au 0.738682 83Ag 0.742246 84Ag 0.742304 85Au 0.743753 85Ag 0.744251 86Ag 0.763969 87Ag 0.765381 86Au 0.776821 87Au 0.782274 88Ag 0.798284 89Ag 0.801924 88Au 0.804095 90Ag 0.826805 89Au 0.834526 91Ag 0.839322 92Ag 0.839488 90Au 0.842087 91Au 0.844330 92Au 0.879519 93Au 0.883851 93Ag 0.884638 94Ag 0.895876 95Ag 0.901137 96Ag 0.912048 94Au 0.913281 95Au 0.917045 97Ag 0.927778 96Au 0.930620 97Au 0.952953 98Ag 0.954635 99Ag 0.965637 98Au 0.968311 99Au 0.972130 100Ag 1.002402 100Au 1.018020 101Ag 1.021773 101Au 1.035199 102Au 1.044141 102Ag 1.056025 103Au 1.076553 104Au 1.080822 105Au 1.084730 103Ag 1.088389 104Ag 1.089244 106Au 1.090099 105Ag 1.117260 106Ag 1.127341 107Ag 1.138766 108Ag 1.151820 107Au 1.155046 109Ag 1.158999 108Au 1.164208 109Au 1.178696 110Ag 1.182824 111Ag 1.188921 110Au 1.190037 111Au 1.200104 112Au 1.200822 112Ag 1.204987 113Ag 1.211432 114Ag 1.227693 113Au 1.228546 114Au 1.248090 115Au 1.250884 115Ag 1.256327 116Ag 1.257982 116Au 1.274013 117Ag 1.281648 118Ag 1.303196 117Au 1.307148 118Au 1.320412 119Ag 1.335150 119Au 1.355587 120Ag 1.358635 121Ag 1.400265 120Au 1.400306 121Au 1.430129 122Ag 1.447166 122Au 1.459094 123Ag 1.467034 123Au 1.491905 124Ag 1.524234 125Ag 1.529219 124Au 1.529610 125Au 1.534026 126Au 1.554847 127Au 1.563888 126Ag 1.565806 127Ag 1.574469 128Ag 1.581164 128Au 1.587331 129Au 1.602551 129Ag 1.611945 130Ag 1.627290 130Au 1.632538 131Au 1.635985 132Au 1.638996 131Ag 1.649927 132Ag 1.659744 133Ag 1.660579 133Au 1.660586 134Ag 1.666393 134Au 1.670015 135Au 1.672600 136Au 1.693966 135Ag 1.701313 136Ag 1.707961 137Au 1.723229 138Au 1.726362 137Ag 1.744124 139Au 1.751163 138Ag 1.774698 139Ag 1.793405 140Au 1.810551 141Au 1.818864 140Ag 1.825208 142Au 1.830837 141Ag 1.836898 143Au 1.843992 142Ag 1.844284 143Ag 1.851556 144Au 1.859104 144Ag 1.861776 145Au 1.909927 146Au 1.910762 145Ag 1.919819 146Ag 1.921108 147Ag 1.926580 147Au 1.938759 148Au 1.949590 148Ag 1.951126 149Au 1.958902 149Ag 1.960735 150Au 1.970079 150Ag 1.996468 151Au 2.000511 151Ag 2.001665 152Ag 2.012480 152Au 2.012705 153Au 2.019433 153Ag 2.025972 154Au 2.032318 154Ag 2.038811 155Au 2.042127 155Ag 2.050572 156Ag 2.051515 156Au 2.060797 157Ag 2.063946 157Au 2.070923 158Au 2.074593 158Ag 2.100885 159Au 2.119259 159Ag 2.127340 160Au 2.129914 160Ag 2.140455 161Ag 2.151367 162Ag 2.182183 161Au 2.204706 162Au 2.211677 163Au 2.219075 164Au 2.220398 163Ag 2.248209 164Ag 2.266078 165Ag 2.279241 165Au 2.284542 166Au 2.294343 167Au 2.324041 166Ag 2.327052 168Au 2.337494 167Ag 2.350548 168Ag 2.360462 169Ag 2.365378 170Ag 2.385932 169Au 2.385989 170Au 2.401863 171Ag 2.406103 172Ag 2.407011 171Au 2.413302 172Au 2.442307 173Ag 2.487501 173Au 2.504667 174Au 2.519594 174Ag 2.520713 175Au 2.553027 175Ag 2.557812 176Au 2.585603 176Ag 2.587394 177Ag 2.594653 177Au 2.639887 178Au 2.653805 179Au 2.662765 178Ag 2.663195 179Ag 2.677777 180Au 2.691605 180Ag 2.705586 181Au 2.710050 182Au 2.715380 181Ag 2.716982 182Ag 2.719797 183Au 2.738552 183Ag 2.741897 184Ag 2.744505 185Ag 2.748270 184Au 2.755856 185Au 2.764744 186Ag 2.783194 187Ag 2.787716 188Ag 2.788005 186Au 2.789424 187Au 2.809365 188Au 2.815708 189Au 2.816580 190Au 2.819246 191Au 2.820805 189Ag 2.823870 190Ag 2.826813 191Ag 2.841191 192Au 2.856721 192Ag 2.870807 193Au 2.879606 194Au 2.884793 193Ag 2.889336 194Ag 2.892653 195Ag 2.904028 196Ag 2.911700 195Au 2.911888 197Ag 2.940989 196Au 2.948157 197Au 2.989565 198Au 2.991059 199Au 2.991108 198Ag 3.000712 200Au 3.029311 199Ag 3.051305 201Au 3.054898 200Ag 3.059525 201Ag 3.071172 202Au 3.081429 202Ag 3.118131 203Ag 3.127231 203Au 3.160169 204Ag 3.188472 205Ag 3.202034 204Au 3.206309 205Au 3.289172 206Ag 3.289190 206Au 3.295142 207Au 3.308102 207Ag 3.323896 208Au 3.358464 208Ag 3.435385 209Au 3.437411 209Ag 3.441965 210Ag 3.478957 211Ag 3.483856 210Au 3.485758 211Au 3.487128 212Ag 3.493145 212Au 3.502579 213Ag 3.521847 213Au 3.550299 214Ag 3.556615 215Ag 3.584212 214Au 3.586546 216Ag 3.623086 215Au 3.645940 216Au 3.693151 217Ag 3.707911 217Au 3.740247 218Ag 3.750974 218Au 3.765069 219Ag 3.768010 219Au 3.794694 220Au 3.812149 220Ag 3.813447 221Au 4.132593 221Ag 4.133093 222Au 4.137334 222Ag 4.140521 223Au 4.281929 223Ag 4.287121 224Ag 4.303075 224Au 4.338164 225Ag 4.354546 225Au 4.358406 226Au 4.385501 226Ag 4.517869 227Au 4.756431 227Ag 4.929135 228Ag 4.935054 228Au 4.936306 229Au 4.956271 229Ag 4.959096 230Ag 23.530375 230Au 23.666358 231Ag 23.816089 231Au 23.933639 232Au 23.942210 232Ag 23.971902 233Au 24.014220 233Ag 24.039472 234Ag 24.051612 234Au 24.092970 235Au 24.095711 235Ag 24.113160 236Ag 24.182935 236Au 24.201171 237Ag 24.203579 237Au 24.215470 238Ag 24.216640 238Au 24.223900 239Ag 24.242100 239Au 24.253722 240Au 24.295400 240Ag 24.295719 Final Occupation by Irrep: Ag Au DOCC [ 37, 36 ] SOCC [ 0, 1 ] @DF-UKS Final Energy: -847.04070282276916 => Energetics <= Nuclear Repulsion Energy = 1488.6376254048525425 One-Electron Energy = -4118.0581775586897493 Two-Electron Energy = 1883.6243508994311924 DFT Exchange-Correlation Energy = -101.2445015683632761 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -847.0407028227690489 UHF NO Occupations: HONO-2 : 36 Ag 1.9981208 HONO-1 : 37 Ag 1.9975021 HONO-0 : 37 Au 1.0000000 LUNO+0 : 38 Ag 0.0024979 LUNO+1 : 39 Ag 0.0018792 LUNO+2 : 38 Au 0.0008579 LUNO+3 : 39 Au 0.0006121 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: 0.0000 Y: -0.0000 Z: -0.0000 Electronic Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: 0.0000 Dipole Moment: [e a0] X: 0.0000 Y: -0.0000 Z: -0.0000 Total: 0.0000 Dipole Moment: [D] X: 0.0000 Y: -0.0000 Z: -0.0000 Total: 0.0000 *** tstop() called on red471.cluster.local at Fri Apr 29 16:34:22 2022 Module time: user time = 3189.69 seconds = 53.16 minutes system time = 268.61 seconds = 4.48 minutes total time = 174 seconds = 2.90 minutes Total time: user time = 8704.06 seconds = 145.07 minutes system time = 735.73 seconds = 12.26 minutes total time = 487 seconds = 8.12 minutes *** tstart() called on red471.cluster.local *** at Fri Apr 29 16:34:22 2022 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: ci Full point group: Ci Geometry (in Angstrom), charge = -1, multiplicity = 2: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.350151165576 -1.037563781644 5.958496671286 12.000000000000 C -1.956261297461 -2.451469847613 4.088939542307 12.000000000000 C -1.972557213485 -2.195240289268 5.449132635167 12.000000000000 C -0.720350209523 -0.152671913000 5.100380840887 12.000000000000 C -0.682776754240 -0.381790790298 3.697882264564 12.000000000000 C -0.048800516549 0.502106945510 2.801366581303 12.000000000000 C -0.014063126038 0.270251415426 1.408991709465 12.000000000000 C 0.620228116726 1.153634324187 0.507583461307 12.000000000000 C -0.654180559095 -0.920366681495 0.885140216128 12.000000000000 C -1.287823332228 -1.802477869346 1.787377788821 12.000000000000 C -1.319640458571 -1.566360509070 3.176689318833 12.000000000000 H -1.364172533128 -0.838537831621 7.026115214043 1.007825032230 H -2.439202136203 -3.346464880988 3.709400882241 1.007825032230 H -2.466124205139 -2.888171685063 6.124305366173 1.007825032230 H -0.244789897128 0.735144605687 5.505255136008 1.007825032230 H 0.429811620523 1.392817830674 3.195373127547 1.007825032230 H 1.099327162058 2.044755280625 0.899661229055 1.007825032230 H -1.767531169172 -2.694249081493 1.397121072573 1.007825032230 C 0.654180559095 0.920366681495 -0.885140216128 12.000000000000 C -0.620228116726 -1.153634324187 -0.507583461307 12.000000000000 C 0.014063126038 -0.270251415426 -1.408991709465 12.000000000000 C 1.287823332228 1.802477869346 -1.787377788821 12.000000000000 H -1.099327162058 -2.044755280625 -0.899661229055 1.007825032230 C 0.048800516549 -0.502106945510 -2.801366581303 12.000000000000 C 1.319640458571 1.566360509070 -3.176689318833 12.000000000000 H 1.767531169172 2.694249081493 -1.397121072573 1.007825032230 C 0.682776754240 0.381790790298 -3.697882264564 12.000000000000 H -0.429811620523 -1.392817830674 -3.195373127547 1.007825032230 C 1.956261297461 2.451469847613 -4.088939542307 12.000000000000 C 0.720350209523 0.152671913000 -5.100380840887 12.000000000000 C 1.972557213485 2.195240289268 -5.449132635167 12.000000000000 H 2.439202136203 3.346464880988 -3.709400882241 1.007825032230 C 1.350151165576 1.037563781644 -5.958496671286 12.000000000000 H 0.244789897128 -0.735144605687 -5.505255136008 1.007825032230 H 2.466124205139 2.888171685063 -6.124305366173 1.007825032230 H 1.364172533128 0.838537831621 -7.026115214043 1.007825032230 Nuclear repulsion = 1488.637625404852542 ==> Basis Set <== Basis Set: 6-311G(D,P) Blend: 6-311G(D,P) Number of shells: 232 Number of basis functions: 480 Number of Cartesian functions: 502 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 20 Integrals threads: 20 Memory [MiB]: 57220 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G(D,P) AUX) Blend: CC-PVTZ-JKFIT Number of shells: 690 Number of basis functions: 2158 Number of Cartesian functions: 2602 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => LibXC <= Version 5.1.5 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => 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) (10.1021/j100096a001) 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 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 740584 Total Blocks = 5258 Max Points = 256 Max Functions = 305 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.004039125026 -0.006489069094 0.001600892988 2 0.000049063596 -0.001617256546 -0.008146231519 3 0.001731763920 0.004244395851 0.006320573331 4 0.003801951727 0.005363129139 -0.005074773697 5 -0.004859438434 -0.007834217884 0.001789716021 6 0.003244782511 0.005810838971 0.001578960794 7 -0.005361397253 -0.009924499542 -0.004153008148 8 0.002938308954 0.005467552039 0.002408864932 9 0.005249260845 0.009815250516 0.004539518602 10 -0.002737674563 -0.005317044796 -0.003321883194 11 0.002145963939 0.005195305725 0.007525452416 12 0.000071808616 0.000137430338 0.000079017139 13 -0.000085057672 0.000203972844 0.001664930139 14 -0.000081297341 -0.000147261911 -0.000045163865 15 -0.000730849917 -0.000997357121 0.001136268127 16 -0.000521209964 -0.000939113922 -0.000282445051 17 -0.000463629892 -0.000862667000 -0.000379950432 18 0.000453238133 0.000873358608 0.000515608424 19 -0.005249260845 -0.009815250516 -0.004539518602 20 -0.002938308954 -0.005467552039 -0.002408864932 21 0.005361397253 0.009924499542 0.004153008148 22 0.002737674563 0.005317044796 0.003321883194 23 0.000463629892 0.000862667000 0.000379950432 24 -0.003244782511 -0.005810838971 -0.001578960794 25 -0.002145963939 -0.005195305725 -0.007525452416 26 -0.000453238133 -0.000873358608 -0.000515608424 27 0.004859438434 0.007834217884 -0.001789716021 28 0.000521209964 0.000939113922 0.000282445051 29 -0.000049063596 0.001617256546 0.008146231519 30 -0.003801951727 -0.005363129139 0.005074773697 31 -0.001731763920 -0.004244395851 -0.006320573331 32 0.000085057672 -0.000203972844 -0.001664930139 33 0.004039125026 0.006489069094 -0.001600892988 34 0.000730849917 0.000997357121 -0.001136268127 35 0.000081297341 0.000147261911 0.000045163865 36 -0.000071808616 -0.000137430338 -0.000079017139 *** tstop() called on red471.cluster.local at Fri Apr 29 16:35:05 2022 Module time: user time = 638.95 seconds = 10.65 minutes system time = 17.51 seconds = 0.29 minutes total time = 43 seconds = 0.72 minutes Total time: user time = 9343.05 seconds = 155.72 minutes system time = 753.24 seconds = 12.55 minutes total time = 530 seconds = 8.83 minutes ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Previous internal coordinate definitions found. ---Fragment 1 Geometry and Gradient--- C -2.5514159309 -1.9607113850 11.2599268282 C -3.6967980820 -4.6326066168 7.7269758785 C -3.7275929003 -4.1484029263 10.2973683018 C -1.3612646104 -0.2885081026 9.6383229248 C -1.2902610703 -0.7214800309 6.9879847242 C -0.0922196111 0.9488446127 5.2938156157 C -0.0265754567 0.5107011602 2.6626084439 C 1.1720612759 2.1800529216 0.9591937277 C -1.2362220933 -1.7392409630 1.6726725911 C -2.4336333959 -3.4061895203 3.3776545036 C -2.4937590508 -2.9599923759 6.0030727983 H -2.5779124755 -1.5846068476 13.2774334805 H -4.6094240021 -6.3239021135 7.0097517570 H -4.6602993391 -5.4578534881 11.5732598507 H -0.4625858639 1.3892219674 10.4034244578 H 0.8122262483 2.6320442426 6.0383800797 H 2.0774272586 3.8640274740 1.7001133286 H -3.3401498279 -5.0913928778 2.6401761913 C 1.2362220933 1.7392409630 -1.6726725911 C -1.1720612759 -2.1800529216 -0.9591937277 C 0.0265754567 -0.5107011602 -2.6626084439 C 2.4336333959 3.4061895203 -3.3776545036 H -2.0774272586 -3.8640274740 -1.7001133286 C 0.0922196111 -0.9488446127 -5.2938156157 C 2.4937590508 2.9599923759 -6.0030727983 H 3.3401498279 5.0913928778 -2.6401761913 C 1.2902610703 0.7214800309 -6.9879847242 H -0.8122262483 -2.6320442426 -6.0383800797 C 3.6967980820 4.6326066168 -7.7269758785 C 1.3612646104 0.2885081026 -9.6383229248 C 3.7275929003 4.1484029263 -10.2973683018 H 4.6094240021 6.3239021135 -7.0097517570 C 2.5514159309 1.9607113850 -11.2599268282 H 0.4625858639 -1.3892219674 -10.4034244578 H 4.6602993391 5.4578534881 -11.5732598507 H 2.5779124755 1.5846068476 -13.2774334805 -0.0040391250 -0.0064890691 0.0016008930 0.0000490636 -0.0016172565 -0.0081462315 0.0017317639 0.0042443959 0.0063205733 0.0038019517 0.0053631291 -0.0050747737 -0.0048594384 -0.0078342179 0.0017897160 0.0032447825 0.0058108390 0.0015789608 -0.0053613973 -0.0099244995 -0.0041530081 0.0029383090 0.0054675520 0.0024088649 0.0052492608 0.0098152505 0.0045395186 -0.0027376746 -0.0053170448 -0.0033218832 0.0021459639 0.0051953057 0.0075254524 0.0000718086 0.0001374303 0.0000790171 -0.0000850577 0.0002039728 0.0016649301 -0.0000812973 -0.0001472619 -0.0000451639 -0.0007308499 -0.0009973571 0.0011362681 -0.0005212100 -0.0009391139 -0.0002824451 -0.0004636299 -0.0008626670 -0.0003799504 0.0004532381 0.0008733586 0.0005156084 -0.0052492608 -0.0098152505 -0.0045395186 -0.0029383090 -0.0054675520 -0.0024088649 0.0053613973 0.0099244995 0.0041530081 0.0027376746 0.0053170448 0.0033218832 0.0004636299 0.0008626670 0.0003799504 -0.0032447825 -0.0058108390 -0.0015789608 -0.0021459639 -0.0051953057 -0.0075254524 -0.0004532381 -0.0008733586 -0.0005156084 0.0048594384 0.0078342179 -0.0017897160 0.0005212100 0.0009391139 0.0002824451 -0.0000490636 0.0016172565 0.0081462315 -0.0038019517 -0.0053631291 0.0050747737 -0.0017317639 -0.0042443959 -0.0063205733 0.0000850577 -0.0002039728 -0.0016649301 0.0040391250 0.0064890691 -0.0016008930 0.0007308499 0.0009973571 -0.0011362681 0.0000812973 0.0001472619 0.0000451639 -0.0000718086 -0.0001374303 -0.0000790171 ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,3) = 2.663814 1.409630 R(1,4) = 2.615783 1.384213 R(1,12) = 2.052435 1.086102 R(2,3) = 2.615783 1.384213 R(2,11) = 2.686407 1.421585 R(2,13) = 2.051287 1.085494 R(3,14) = 2.052438 1.086103 R(4,5) = 2.686410 1.421587 R(4,15) = 2.051288 1.085495 R(5,6) = 2.663737 1.409589 R(5,11) = 2.725692 1.442374 R(6,7) = 2.668245 1.411974 R(6,16) = 2.050746 1.085208 R(7,8) = 2.669286 1.412525 R(7,9) = 2.739609 1.449739 R(8,17) = 2.050468 1.085061 R(8,19) = 2.669298 1.412532 R(9,10) = 2.668234 1.411969 R(9,20) = 2.669298 1.412532 R(10,11) = 2.663743 1.409592 R(10,18) = 2.050745 1.085208 R(19,21) = 2.739609 1.449739 R(19,22) = 2.668234 1.411969 R(20,21) = 2.669286 1.412525 R(20,23) = 2.050468 1.085061 R(21,24) = 2.668245 1.411974 R(22,25) = 2.663743 1.409592 R(22,26) = 2.050745 1.085208 R(24,27) = 2.663737 1.409589 R(24,28) = 2.050746 1.085208 R(25,27) = 2.725692 1.442374 R(25,29) = 2.686407 1.421585 R(27,30) = 2.686410 1.421587 R(29,31) = 2.615783 1.384213 R(29,32) = 2.051287 1.085494 R(30,33) = 2.615783 1.384213 R(30,34) = 2.051288 1.085495 R(31,33) = 2.663814 1.409630 R(31,35) = 2.052438 1.086103 R(33,36) = 2.052435 1.086102 B(1,3,2) = 2.096591 120.125810 B(1,3,14) = 2.094379 119.999092 B(1,4,5) = 2.118349 121.372465 B(1,4,15) = 2.083992 119.403962 B(2,3,14) = 2.092215 119.875098 B(2,11,5) = 2.068250 118.501974 B(2,11,10) = 2.139209 122.567647 B(3,1,4) = 2.096588 120.125643 B(3,1,12) = 2.094385 119.999414 B(3,2,11) = 2.118347 121.372344 B(3,2,13) = 2.083992 119.403956 B(4,1,12) = 2.092212 119.874943 B(4,5,6) = 2.139209 122.567670 B(4,5,11) = 2.068246 118.501764 B(5,4,15) = 2.080844 119.223573 B(5,6,7) = 2.135637 122.362981 B(5,6,16) = 2.073866 118.823751 B(5,11,10) = 2.075727 118.930379 B(6,5,11) = 2.075730 118.930566 B(6,7,8) = 2.138443 122.523770 B(6,7,9) = 2.071816 118.706336 B(7,6,16) = 2.073683 118.813268 B(7,8,17) = 2.072926 118.769924 B(7,8,19) = 2.137341 122.460642 B(7,9,10) = 2.071825 118.706834 B(7,9,20) = 2.072918 118.769464 B(8,7,9) = 2.072926 118.769895 B(8,19,21) = 2.072918 118.769464 B(8,19,22) = 2.138442 122.523702 B(9,10,11) = 2.135636 122.362904 B(9,10,18) = 2.073689 118.813623 B(9,20,21) = 2.137341 122.460642 B(9,20,23) = 2.072918 118.769434 B(10,9,20) = 2.138442 122.523702 B(11,2,13) = 2.080846 119.223701 B(11,10,18) = 2.073861 118.823473 B(17,8,19) = 2.072918 118.769434 B(19,21,20) = 2.072926 118.769895 B(19,21,24) = 2.071816 118.706336 B(19,22,25) = 2.135636 122.362904 B(19,22,26) = 2.073689 118.813623 B(20,21,24) = 2.138443 122.523770 B(21,19,22) = 2.071825 118.706834 B(21,20,23) = 2.072926 118.769924 B(21,24,27) = 2.135637 122.362981 B(21,24,28) = 2.073683 118.813268 B(22,25,27) = 2.075727 118.930379 B(22,25,29) = 2.139209 122.567647 B(24,27,25) = 2.075730 118.930566 B(24,27,30) = 2.139209 122.567670 B(25,22,26) = 2.073861 118.823473 B(25,27,30) = 2.068246 118.501764 B(25,29,31) = 2.118347 121.372344 B(25,29,32) = 2.080846 119.223701 B(27,24,28) = 2.073866 118.823751 B(27,25,29) = 2.068250 118.501974 B(27,30,33) = 2.118349 121.372465 B(27,30,34) = 2.080844 119.223573 B(29,31,33) = 2.096591 120.125810 B(29,31,35) = 2.092215 119.875098 B(30,33,31) = 2.096588 120.125643 B(30,33,36) = 2.092212 119.874943 B(31,29,32) = 2.083992 119.403956 B(31,33,36) = 2.094385 119.999414 B(33,30,34) = 2.083992 119.403962 B(33,31,35) = 2.094379 119.999092 D(1,3,2,11) = 0.000000 0.000000 D(1,3,2,13) = 3.141593 180.000000 D(1,4,5,6) = -3.141577 -179.999112 D(1,4,5,11) = 0.000000 0.000000 D(2,3,1,4) = 0.000000 0.000000 D(2,3,1,12) = 3.141593 180.000000 D(2,11,5,4) = 0.000000 0.000000 D(2,11,5,6) = 3.141593 180.000000 D(2,11,10,9) = -3.141569 -179.998629 D(2,11,10,18) = 0.000000 0.000000 D(3,1,4,5) = -0.000000 -0.000000 D(3,1,4,15) = 3.141593 180.000000 D(3,2,11,5) = -0.000000 -0.000000 D(3,2,11,10) = 3.141593 180.000000 D(4,1,3,14) = 3.141593 180.000000 D(4,5,6,7) = 3.141568 179.998591 D(4,5,6,16) = -0.000016 -0.000906 D(4,5,11,10) = 3.141593 180.000000 D(5,4,1,12) = 3.141593 180.000000 D(5,6,7,8) = 3.141593 180.000000 D(5,6,7,9) = 0.000000 0.000000 D(5,11,2,13) = 3.141593 180.000000 D(5,11,10,9) = 0.000015 0.000833 D(5,11,10,18) = 3.141593 180.000000 D(6,5,4,15) = 0.000000 0.000000 D(6,5,11,10) = -0.000000 -0.000000 D(6,7,8,17) = 0.000000 0.000000 D(6,7,8,19) = 3.141593 180.000000 D(6,7,9,10) = -0.000000 -0.000000 D(6,7,9,20) = 3.141593 180.000000 D(7,6,5,11) = -0.000000 -0.000000 D(7,8,19,21) = 0.000000 0.000000 D(7,8,19,22) = 3.141593 180.000000 D(7,9,10,11) = -0.000000 -0.000000 D(7,9,10,18) = 3.141593 180.000000 D(7,9,20,21) = -0.000000 -0.000000 D(7,9,20,23) = 3.141593 180.000000 D(8,7,6,16) = 0.000000 0.000000 D(8,7,9,10) = 3.141593 180.000000 D(8,7,9,20) = 0.000000 0.000000 D(8,19,21,20) = -0.000000 -0.000000 D(8,19,21,24) = 3.141593 180.000000 D(8,19,22,25) = -3.141573 -179.998894 D(8,19,22,26) = 0.000000 0.000000 D(9,7,6,16) = 3.141593 180.000000 D(9,7,8,17) = 3.141593 180.000000 D(9,7,8,19) = -0.000000 -0.000000 D(9,20,21,19) = 0.000000 0.000000 D(9,20,21,24) = 3.141593 180.000000 D(10,9,20,21) = 3.141593 180.000000 D(10,9,20,23) = 0.000000 0.000000 D(10,11,2,13) = -0.000000 -0.000000 D(11,2,3,14) = 3.141593 180.000000 D(11,5,4,15) = 3.141593 180.000000 D(11,5,6,16) = 3.141593 180.000000 D(11,10,9,20) = 3.141573 179.998894 D(12,1,3,14) = -0.000000 -0.000000 D(12,1,4,15) = -0.000000 -0.000000 D(13,2,3,14) = 0.000000 0.000000 D(17,8,19,21) = 3.141593 180.000000 D(17,8,19,22) = -0.000000 -0.000000 D(18,10,9,20) = -0.000000 -0.000000 D(19,21,20,23) = 3.141593 180.000000 D(19,21,24,27) = -0.000000 -0.000000 D(19,21,24,28) = 3.141593 180.000000 D(19,22,25,27) = -0.000015 -0.000833 D(19,22,25,29) = 3.141569 179.998629 D(20,21,19,22) = 3.141593 180.000000 D(20,21,24,27) = 3.141593 180.000000 D(20,21,24,28) = -0.000000 -0.000000 D(21,19,22,25) = 0.000000 0.000000 D(21,19,22,26) = 3.141593 180.000000 D(21,24,27,25) = 0.000000 0.000000 D(21,24,27,30) = -3.141568 -179.998591 D(22,19,21,24) = 0.000000 0.000000 D(22,25,27,24) = 0.000000 0.000000 D(22,25,27,30) = 3.141593 180.000000 D(22,25,29,31) = 3.141593 180.000000 D(22,25,29,32) = 0.000000 0.000000 D(23,20,21,24) = -0.000000 -0.000000 D(24,27,25,29) = 3.141593 180.000000 D(24,27,30,33) = 3.141577 179.999112 D(24,27,30,34) = -0.000000 -0.000000 D(25,27,24,28) = 3.141593 180.000000 D(25,27,30,33) = -0.000000 -0.000000 D(25,27,30,34) = 3.141593 180.000000 D(25,29,31,33) = -0.000000 -0.000000 D(25,29,31,35) = 3.141593 180.000000 D(26,22,25,27) = 3.141593 180.000000 D(26,22,25,29) = -0.000000 -0.000000 D(27,25,29,31) = 0.000000 0.000000 D(27,25,29,32) = 3.141593 180.000000 D(27,30,33,31) = 0.000000 0.000000 D(27,30,33,36) = 3.141593 180.000000 D(28,24,27,30) = 0.000016 0.000906 D(29,25,27,30) = -0.000000 -0.000000 D(29,31,33,30) = -0.000000 -0.000000 D(29,31,33,36) = 3.141593 180.000000 D(30,33,31,35) = 3.141593 180.000000 D(31,33,30,34) = 3.141593 180.000000 D(32,29,31,33) = 3.141593 180.000000 D(32,29,31,35) = -0.000000 -0.000000 D(34,30,33,36) = 0.000000 0.000000 D(35,31,33,36) = 0.000000 0.000000 Current energy : -847.0407028228 Energy change for the previous step: Projected : -0.0183541240 Actual : -0.0106290596 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 0.07284 Projected energy change by RFO approximation: -0.0015006458 Back-transformation to cartesian coordinates... Could not converge backtransformation. Using first guess instead. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- --------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ 1 R(1,3) = 1.409630 0.033629 0.005801 1.415431 2 R(1,4) = 1.384213 -0.040022 -0.007097 1.377116 3 R(1,12) = 1.086102 -0.000840 0.000036 1.086138 4 R(2,3) = 1.384213 -0.040018 -0.007096 1.377117 5 R(2,11) = 1.421585 0.004761 0.001875 1.423460 6 R(2,13) = 1.085494 0.005870 0.001346 1.086840 7 R(3,14) = 1.086103 -0.000847 0.000034 1.086137 8 R(4,5) = 1.421587 0.004757 0.001874 1.423461 9 R(4,15) = 1.085495 0.005867 0.001345 1.086839 10 R(5,6) = 1.409589 -0.037967 -0.005660 1.403929 11 R(5,11) = 1.442374 0.031764 0.006851 1.449225 12 R(6,7) = 1.411974 -0.032052 -0.004533 1.407441 13 R(6,16) = 1.085208 0.009089 0.001865 1.087073 14 R(7,8) = 1.412525 -0.033428 -0.004755 1.407770 15 R(7,9) = 1.449739 0.052576 0.010796 1.460535 16 R(8,17) = 1.085061 0.008655 0.001767 1.086828 17 R(8,19) = 1.412532 -0.033452 -0.004760 1.407772 18 R(9,10) = 1.411969 -0.032032 -0.004529 1.407439 19 R(9,20) = 1.412532 -0.033452 -0.004760 1.407772 20 R(10,11) = 1.409592 -0.037979 -0.005663 1.403930 21 R(10,18) = 1.085208 0.009091 0.001866 1.087073 22 R(19,21) = 1.449739 0.052576 0.010796 1.460535 23 R(19,22) = 1.411969 -0.032032 -0.004529 1.407439 24 R(20,21) = 1.412525 -0.033428 -0.004755 1.407770 25 R(20,23) = 1.085061 0.008655 0.001767 1.086828 26 R(21,24) = 1.411974 -0.032052 -0.004533 1.407441 27 R(22,25) = 1.409592 -0.037979 -0.005663 1.403930 28 R(22,26) = 1.085208 0.009091 0.001866 1.087073 29 R(24,27) = 1.409589 -0.037967 -0.005660 1.403929 30 R(24,28) = 1.085208 0.009089 0.001865 1.087073 31 R(25,27) = 1.442374 0.031764 0.006851 1.449225 32 R(25,29) = 1.421585 0.004761 0.001875 1.423460 33 R(27,30) = 1.421587 0.004757 0.001874 1.423461 34 R(29,31) = 1.384213 -0.040018 -0.007096 1.377117 35 R(29,32) = 1.085494 0.005870 0.001346 1.086840 36 R(30,33) = 1.384213 -0.040022 -0.007097 1.377116 37 R(30,34) = 1.085495 0.005867 0.001345 1.086839 38 R(31,33) = 1.409630 0.033629 0.005801 1.415431 39 R(31,35) = 1.086103 -0.000847 0.000034 1.086137 40 R(33,36) = 1.086102 -0.000840 0.000036 1.086138 41 B(1,3,2) = 120.125810 0.000012 -0.023296 120.102514 42 B(1,3,14) = 119.999092 -0.000017 -0.042672 119.956420 43 B(1,4,5) = 121.372465 0.000060 0.273038 121.645503 44 B(1,4,15) = 119.403962 0.000089 0.523427 119.927389 45 B(2,3,14) = 119.875098 0.000005 0.065968 119.941066 46 B(2,11,5) = 118.501974 -0.000072 -0.249979 118.251996 47 B(2,11,10) = 122.567647 0.000072 0.341837 122.909484 48 B(3,1,4) = 120.125643 0.000012 -0.023067 120.102576 49 B(3,1,12) = 119.999414 -0.000017 -0.043005 119.956409 50 B(3,2,11) = 121.372344 0.000060 0.273161 121.645505 51 B(3,2,13) = 119.403956 0.000089 0.523408 119.927363 52 B(4,1,12) = 119.874943 0.000005 0.066072 119.941015 53 B(4,5,6) = 122.567670 0.000072 0.341823 122.909493 54 B(4,5,11) = 118.501764 -0.000072 -0.249857 118.251906 55 B(5,4,15) = 119.223573 -0.000149 -0.796465 118.427108 56 B(5,6,7) = 122.362981 0.000053 0.300848 122.663828 57 B(5,6,16) = 118.823751 -0.000016 -0.096062 118.727689 58 B(5,11,10) = 118.930379 0.000000 -0.091859 118.838520 59 B(6,5,11) = 118.930566 0.000000 -0.091966 118.838600 60 B(6,7,8) = 122.523770 0.000082 0.371075 122.894845 61 B(6,7,9) = 118.706336 -0.000053 -0.208790 118.497546 62 B(7,6,16) = 118.813268 -0.000036 -0.204785 118.608483 63 B(7,8,17) = 118.769924 -0.000029 -0.162299 118.607625 64 B(7,8,19) = 122.460642 0.000058 0.324246 122.784888 65 B(7,9,10) = 118.706834 -0.000053 -0.209158 118.497676 66 B(7,9,20) = 118.769464 -0.000029 -0.161962 118.607502 67 B(8,7,9) = 118.769895 -0.000029 -0.162285 118.607610 68 B(8,19,21) = 118.769464 -0.000029 -0.161962 118.607502 69 B(8,19,22) = 122.523702 0.000082 0.371120 122.894822 70 B(9,10,11) = 122.362904 0.000053 0.300925 122.663830 71 B(9,10,18) = 118.813623 -0.000036 -0.205061 118.608562 72 B(9,20,21) = 122.460642 0.000058 0.324246 122.784888 73 B(9,20,23) = 118.769434 -0.000029 -0.161947 118.607487 74 B(10,9,20) = 122.523702 0.000082 0.371120 122.894822 75 B(11,2,13) = 119.223701 -0.000149 -0.796569 118.427132 76 B(11,10,18) = 118.823473 -0.000016 -0.095864 118.727609 77 B(17,8,19) = 118.769434 -0.000029 -0.161947 118.607487 78 B(19,21,20) = 118.769895 -0.000029 -0.162285 118.607610 79 B(19,21,24) = 118.706336 -0.000053 -0.208790 118.497546 80 B(19,22,25) = 122.362904 0.000053 0.300925 122.663830 81 B(19,22,26) = 118.813623 -0.000036 -0.205061 118.608562 82 B(20,21,24) = 122.523770 0.000082 0.371075 122.894845 83 B(21,19,22) = 118.706834 -0.000053 -0.209158 118.497676 84 B(21,20,23) = 118.769924 -0.000029 -0.162299 118.607625 85 B(21,24,27) = 122.362981 0.000053 0.300848 122.663828 86 B(21,24,28) = 118.813268 -0.000036 -0.204785 118.608483 87 B(22,25,27) = 118.930379 0.000000 -0.091859 118.838520 88 B(22,25,29) = 122.567647 0.000072 0.341837 122.909484 89 B(24,27,25) = 118.930566 0.000000 -0.091966 118.838600 90 B(24,27,30) = 122.567670 0.000072 0.341823 122.909493 91 B(25,22,26) = 118.823473 -0.000016 -0.095864 118.727609 92 B(25,27,30) = 118.501764 -0.000072 -0.249857 118.251906 93 B(25,29,31) = 121.372344 0.000060 0.273161 121.645505 94 B(25,29,32) = 119.223701 -0.000149 -0.796569 118.427132 95 B(27,24,28) = 118.823751 -0.000016 -0.096062 118.727689 96 B(27,25,29) = 118.501974 -0.000072 -0.249979 118.251996 97 B(27,30,33) = 121.372465 0.000060 0.273038 121.645503 98 B(27,30,34) = 119.223573 -0.000149 -0.796465 118.427108 99 B(29,31,33) = 120.125810 0.000012 -0.023296 120.102514 100 B(29,31,35) = 119.875098 0.000005 0.065968 119.941066 101 B(30,33,31) = 120.125643 0.000012 -0.023067 120.102576 102 B(30,33,36) = 119.874943 0.000005 0.066072 119.941015 103 B(31,29,32) = 119.403956 0.000089 0.523408 119.927363 104 B(31,33,36) = 119.999414 -0.000017 -0.043005 119.956409 105 B(33,30,34) = 119.403962 0.000089 0.523427 119.927389 106 B(33,31,35) = 119.999092 -0.000017 -0.042672 119.956420 107 D(1,3,2,11) = 0.000000 -0.000000 0.000000 0.000000 108 D(1,3,2,13) = 180.000000 0.000000 0.000000 180.000000 109 D(1,4,5,6) = -179.999112 -0.000000 -0.000888 -180.000000 110 D(1,4,5,11) = 0.000000 -0.000000 0.000000 0.000000 111 D(2,3,1,4) = 0.000000 -0.000000 0.000000 0.000000 112 D(2,3,1,12) = 180.000000 -0.000000 0.000000 180.000000 113 D(2,11,5,4) = 0.000000 -0.000000 0.000000 0.000000 114 D(2,11,5,6) = 180.000000 0.000000 0.000000 180.000000 115 D(2,11,10,9) = -179.998629 -0.000000 -0.001371 -180.000000 116 D(2,11,10,18) = 0.000000 -0.000000 0.000000 0.000000 117 D(3,1,4,5) = 0.000000 0.000000 0.000000 0.000000 118 D(3,1,4,15) = 180.000000 -0.000000 0.000000 180.000000 119 D(3,2,11,5) = 0.000000 0.000000 0.000000 0.000000 120 D(3,2,11,10) = 180.000000 0.000000 0.000000 180.000000 121 D(4,1,3,14) = 180.000000 0.000000 0.000000 180.000000 122 D(4,5,6,7) = 179.998591 0.000000 0.001409 180.000000 123 D(4,5,6,16) = -0.000906 0.000000 0.000906 0.000000 124 D(4,5,11,10) = 180.000000 -0.000000 0.000000 180.000000 125 D(5,4,1,12) = 180.000000 0.000000 0.000000 180.000000 126 D(5,6,7,8) = 180.000000 -0.000000 0.000000 180.000000 127 D(5,6,7,9) = 0.000000 -0.000000 0.000000 0.000000 128 D(5,11,2,13) = 180.000000 0.000000 0.000000 180.000000 129 D(5,11,10,9) = 0.000833 -0.000000 -0.000833 0.000000 130 D(5,11,10,18) = 180.000000 0.000000 0.000000 180.000000 131 D(6,5,4,15) = 0.000000 -0.000000 0.000000 0.000000 132 D(6,5,11,10) = 0.000000 0.000000 0.000000 0.000000 133 D(6,7,8,17) = 0.000000 -0.000000 0.000000 0.000000 134 D(6,7,8,19) = 180.000000 0.000000 0.000000 180.000000 135 D(6,7,9,10) = 0.000000 0.000000 0.000000 0.000000 136 D(6,7,9,20) = 180.000000 -0.000000 0.000000 180.000000 137 D(7,6,5,11) = 0.000000 0.000000 0.000000 0.000000 138 D(7,8,19,21) = 0.000000 -0.000000 0.000000 0.000000 139 D(7,8,19,22) = 180.000000 -0.000000 0.000000 180.000000 140 D(7,9,10,11) = 0.000000 0.000000 0.000000 0.000000 141 D(7,9,10,18) = 180.000000 -0.000000 0.000000 180.000000 142 D(7,9,20,21) = 0.000000 0.000000 0.000000 0.000000 143 D(7,9,20,23) = 180.000000 -0.000000 0.000000 180.000000 144 D(8,7,6,16) = 0.000000 -0.000000 0.000000 0.000000 145 D(8,7,9,10) = 180.000000 -0.000000 0.000000 180.000000 146 D(8,7,9,20) = 0.000000 -0.000000 0.000000 0.000000 147 D(8,19,21,20) = 0.000000 0.000000 0.000000 0.000000 148 D(8,19,21,24) = 180.000000 0.000000 0.000000 180.000000 149 D(8,19,22,25) = -179.998894 -0.000000 -0.001106 -180.000000 150 D(8,19,22,26) = 0.000000 -0.000000 0.000000 0.000000 151 D(9,7,6,16) = 180.000000 -0.000000 0.000000 180.000000 152 D(9,7,8,17) = 180.000000 -0.000000 0.000000 180.000000 153 D(9,7,8,19) = 0.000000 0.000000 0.000000 0.000000 154 D(9,20,21,19) = 0.000000 -0.000000 0.000000 0.000000 155 D(9,20,21,24) = 180.000000 -0.000000 0.000000 180.000000 156 D(10,9,20,21) = 180.000000 0.000000 0.000000 180.000000 157 D(10,9,20,23) = 0.000000 -0.000000 0.000000 0.000000 158 D(10,11,2,13) = 0.000000 0.000000 0.000000 0.000000 159 D(11,2,3,14) = 180.000000 -0.000000 0.000000 180.000000 160 D(11,5,4,15) = 180.000000 0.000000 0.000000 180.000000 161 D(11,5,6,16) = 180.000000 -0.000000 0.000000 180.000000 162 D(11,10,9,20) = 179.998894 0.000000 0.001106 180.000000 163 D(12,1,3,14) = 0.000000 0.000000 0.000000 0.000000 164 D(12,1,4,15) = 0.000000 0.000000 0.000000 0.000000 165 D(13,2,3,14) = 0.000000 -0.000000 0.000000 0.000000 166 D(17,8,19,21) = 180.000000 0.000000 0.000000 180.000000 167 D(17,8,19,22) = 0.000000 0.000000 0.000000 0.000000 168 D(18,10,9,20) = 0.000000 0.000000 0.000000 0.000000 169 D(19,21,20,23) = 180.000000 0.000000 0.000000 180.000000 170 D(19,21,24,27) = 0.000000 0.000000 0.000000 0.000000 171 D(19,21,24,28) = 180.000000 0.000000 0.000000 180.000000 172 D(19,22,25,27) = -0.000833 0.000000 0.000833 0.000000 173 D(19,22,25,29) = 179.998629 0.000000 0.001371 180.000000 174 D(20,21,19,22) = 180.000000 0.000000 0.000000 180.000000 175 D(20,21,24,27) = 180.000000 0.000000 0.000000 180.000000 176 D(20,21,24,28) = 0.000000 0.000000 0.000000 0.000000 177 D(21,19,22,25) = 0.000000 -0.000000 0.000000 0.000000 178 D(21,19,22,26) = 180.000000 0.000000 0.000000 180.000000 179 D(21,24,27,25) = 0.000000 -0.000000 0.000000 0.000000 180 D(21,24,27,30) = -179.998591 -0.000000 -0.001409 -180.000000 181 D(22,19,21,24) = 0.000000 -0.000000 0.000000 0.000000 182 D(22,25,27,24) = 0.000000 -0.000000 0.000000 0.000000 183 D(22,25,27,30) = 180.000000 0.000000 0.000000 180.000000 184 D(22,25,29,31) = 180.000000 -0.000000 0.000000 180.000000 185 D(22,25,29,32) = 0.000000 -0.000000 0.000000 0.000000 186 D(23,20,21,24) = 0.000000 0.000000 0.000000 0.000000 187 D(24,27,25,29) = 180.000000 -0.000000 0.000000 180.000000 188 D(24,27,30,33) = 179.999112 0.000000 0.000888 180.000000 189 D(24,27,30,34) = 0.000000 0.000000 0.000000 0.000000 190 D(25,27,24,28) = 180.000000 0.000000 0.000000 180.000000 191 D(25,27,30,33) = 0.000000 0.000000 0.000000 0.000000 192 D(25,27,30,34) = 180.000000 -0.000000 0.000000 180.000000 193 D(25,29,31,33) = 0.000000 0.000000 0.000000 0.000000 194 D(25,29,31,35) = 180.000000 0.000000 0.000000 180.000000 195 D(26,22,25,27) = 180.000000 -0.000000 0.000000 180.000000 196 D(26,22,25,29) = 0.000000 0.000000 0.000000 0.000000 197 D(27,25,29,31) = 0.000000 -0.000000 0.000000 0.000000 198 D(27,25,29,32) = 180.000000 -0.000000 0.000000 180.000000 199 D(27,30,33,31) = 0.000000 -0.000000 0.000000 0.000000 200 D(27,30,33,36) = 180.000000 -0.000000 0.000000 180.000000 201 D(28,24,27,30) = 0.000906 -0.000000 -0.000906 0.000000 202 D(29,25,27,30) = 0.000000 0.000000 0.000000 0.000000 203 D(29,31,33,30) = 0.000000 0.000000 0.000000 0.000000 204 D(29,31,33,36) = 180.000000 0.000000 0.000000 180.000000 205 D(30,33,31,35) = 180.000000 -0.000000 0.000000 180.000000 206 D(31,33,30,34) = 180.000000 0.000000 0.000000 180.000000 207 D(32,29,31,33) = 180.000000 -0.000000 0.000000 180.000000 208 D(32,29,31,35) = 0.000000 0.000000 0.000000 0.000000 209 D(34,30,33,36) = 0.000000 -0.000000 0.000000 0.000000 210 D(35,31,33,36) = 0.000000 -0.000000 0.000000 0.000000 --------------------------------------------------------------------------- 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 -847.04070282 -1.06e-02 6.38e-03 1.55e-03 o 2.04e-02 5.03e-03 o ~ --------------------------------------------------------------------------------------------- Writing optimization data to binary file. Structure for next step: Cartesian Geometry (in Angstrom) C -1.3464791908 -1.0328375242 5.9512955805 C -1.9549281636 -2.4497356235 4.0865341280 C -1.9714468646 -2.1952789049 5.4398373331 C -0.7200266270 -0.1528147247 5.0971487018 C -0.6791805028 -0.3769840715 3.6920433698 C -0.0483256124 0.5020289405 2.7974071402 C -0.0110583374 0.2752694419 1.4088533164 C 0.6200603916 1.1533161068 0.5074433370 C -0.6559405302 -0.9242151597 0.8810980273 C -1.2862127796 -1.8004458684 1.7843490298 C -1.3190693741 -1.5671796829 3.1683741707 H -1.3609401887 -0.8344796733 7.0190694389 H -2.4357056298 -3.3431845800 3.6968901365 H -2.4648475240 -2.8877506356 6.1156578382 H -0.2410449612 0.7388907007 5.4929488431 H 0.4310883569 1.3942494733 3.1921632992 H 1.0999373890 2.0458885495 0.9001617928 H -1.7667664042 -2.6937692530 1.3934912868 C 0.6559405302 0.9242151597 -0.8810980273 C -0.6200603916 -1.1533161068 -0.5074433370 C 0.0110583374 -0.2752694419 -1.4088533164 C 1.2862127796 1.8004458684 -1.7843490298 H -1.0999373890 -2.0458885495 -0.9001617928 C 0.0483256124 -0.5020289405 -2.7974071402 C 1.3190693741 1.5671796829 -3.1683741707 H 1.7667664042 2.6937692530 -1.3934912868 C 0.6791805028 0.3769840715 -3.6920433698 H -0.4310883569 -1.3942494733 -3.1921632992 C 1.9549281636 2.4497356235 -4.0865341280 C 0.7200266270 0.1528147247 -5.0971487018 C 1.9714468646 2.1952789049 -5.4398373331 H 2.4357056298 3.3431845800 -3.6968901365 C 1.3464791908 1.0328375242 -5.9512955805 H 0.2410449612 -0.7388907007 -5.4929488431 H 2.4648475240 2.8877506356 -6.1156578382 H 1.3609401887 0.8344796733 -7.0190694389 -------------------------- OPTKING Finished Execution -------------------------- Structure for next step: Molecular point group: ci Full point group: Ci Geometry (in Angstrom), charge = -1, multiplicity = 2: C -1.346479196083 -1.032837528225 5.951295603886 C -1.954928171236 -2.449735633111 4.086534144078 C -1.971446872383 -2.195278913530 5.439837354510 C -0.720026629805 -0.152814725290 5.097148721825 C -0.679180505457 -0.376984072999 3.692043384311 C -0.048325612620 0.502028942504 2.797407151242 C -0.011058337441 0.275269442977 1.408853321904 C 0.620060394084 1.153316111346 0.507443339012 C -0.655940532781 -0.924215163289 0.881098030715 C -1.286212784634 -1.800445875484 1.784349036850 C -1.319069379270 -1.567179689089 3.168374183123 H -1.360940194028 -0.834479676566 7.019069466535 H -2.435705639341 -3.343184593137 3.696890150998 H -2.464847533683 -2.887750646969 6.115657862286 H -0.241044962179 0.738890703603 5.492948864697 H 0.431088358604 1.394249478824 3.192163311774 H 1.099937393281 2.045888557541 0.900161796376 H -1.766766411124 -2.693769263583 1.393491292252 C 0.655940532781 0.924215163289 -0.881098030715 C -0.620060394084 -1.153316111346 -0.507443339012 C 0.011058337441 -0.275269442977 -1.408853321904 C 1.286212784634 1.800445875484 -1.784349036850 H -1.099937393281 -2.045888557541 -0.900161796376 C 0.048325612620 -0.502028942504 -2.797407151242 C 1.319069379270 1.567179689089 -3.168374183123 H 1.766766411124 2.693769263583 -1.393491292252 C 0.679180505457 0.376984072999 -3.692043384311 H -0.431088358604 -1.394249478824 -3.192163311774 C 1.954928171236 2.449735633111 -4.086534144078 C 0.720026629805 0.152814725290 -5.097148721825 C 1.971446872383 2.195278913530 -5.439837354510 H 2.435705639341 3.343184593137 -3.696890150998 C 1.346479196083 1.032837528225 -5.951295603886 H 0.241044962179 -0.738890703603 -5.492948864697 H 2.464847533683 2.887750646969 -6.115657862286 H 1.360940194028 0.834479676566 -7.019069466535 Scratch directory: /scratch/jj1m21// gradient() will perform analytic gradient computation. *** tstart() called on red471.cluster.local *** at Fri Apr 29 16:35:05 2022 => Loading Basis Set <= Name: 6-311G(D,P) Role: ORBITAL Keyword: BASIS atoms 1-11, 19-22, 24-25, 27, 29-31, 33 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311g_d_p_.gbs atoms 12-18, 23, 26, 28, 32, 34-36 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311g_d_p_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 20 Threads, 76293 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: ci Full point group: Ci Geometry (in Angstrom), charge = -1, multiplicity = 2: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.346479196083 -1.032837528225 5.951295603886 12.000000000000 C -1.954928171236 -2.449735633111 4.086534144078 12.000000000000 C -1.971446872383 -2.195278913530 5.439837354510 12.000000000000 C -0.720026629805 -0.152814725290 5.097148721825 12.000000000000 C -0.679180505457 -0.376984072999 3.692043384311 12.000000000000 C -0.048325612620 0.502028942504 2.797407151242 12.000000000000 C -0.011058337441 0.275269442977 1.408853321904 12.000000000000 C 0.620060394084 1.153316111346 0.507443339012 12.000000000000 C -0.655940532781 -0.924215163289 0.881098030715 12.000000000000 C -1.286212784634 -1.800445875484 1.784349036850 12.000000000000 C -1.319069379270 -1.567179689089 3.168374183123 12.000000000000 H -1.360940194028 -0.834479676566 7.019069466535 1.007825032230 H -2.435705639341 -3.343184593137 3.696890150998 1.007825032230 H -2.464847533683 -2.887750646969 6.115657862286 1.007825032230 H -0.241044962179 0.738890703603 5.492948864697 1.007825032230 H 0.431088358604 1.394249478824 3.192163311774 1.007825032230 H 1.099937393281 2.045888557541 0.900161796376 1.007825032230 H -1.766766411124 -2.693769263583 1.393491292252 1.007825032230 C 0.655940532781 0.924215163289 -0.881098030715 12.000000000000 C -0.620060394084 -1.153316111346 -0.507443339012 12.000000000000 C 0.011058337441 -0.275269442977 -1.408853321904 12.000000000000 C 1.286212784634 1.800445875484 -1.784349036850 12.000000000000 H -1.099937393281 -2.045888557541 -0.900161796376 1.007825032230 C 0.048325612620 -0.502028942504 -2.797407151242 12.000000000000 C 1.319069379270 1.567179689089 -3.168374183123 12.000000000000 H 1.766766411124 2.693769263583 -1.393491292252 1.007825032230 C 0.679180505457 0.376984072999 -3.692043384311 12.000000000000 H -0.431088358604 -1.394249478824 -3.192163311774 1.007825032230 C 1.954928171236 2.449735633111 -4.086534144078 12.000000000000 C 0.720026629805 0.152814725290 -5.097148721825 12.000000000000 C 1.971446872383 2.195278913530 -5.439837354510 12.000000000000 H 2.435705639341 3.343184593137 -3.696890150998 1.007825032230 C 1.346479196083 1.032837528225 -5.951295603886 12.000000000000 H 0.241044962179 -0.738890703603 -5.492948864697 1.007825032230 H 2.464847533683 2.887750646969 -6.115657862286 1.007825032230 H 1.360940194028 0.834479676566 -7.019069466535 1.007825032230 Running in ci symmetry. Rotational constants: A = 0.04447 B = 0.00388 C = 0.00357 [cm^-1] Rotational constants: A = 1333.31855 B = 116.31789 C = 106.98462 [MHz] Nuclear repulsion = 1489.754737513411783 Charge = -1 Multiplicity = 2 Electrons = 147 Nalpha = 74 Nbeta = 73 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-311G(D,P) Blend: 6-311G(D,P) Number of shells: 232 Number of basis functions: 480 Number of Cartesian functions: 502 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.1.5 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => 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) (10.1021/j100096a001) 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 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 740522 Total Blocks = 5256 Max Points = 256 Max Functions = 305 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-311G(D,P) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-11, 19-22, 24-25, 27, 29-31, 33 entry C line 125 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 12-18, 23, 26, 28, 32, 34-36 entry H line 51 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G(D,P) Role: ORBITAL Keyword: BASIS atoms 1-11, 19-22, 24-25, 27, 29-31, 33 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311g_d_p_.gbs atoms 12-18, 23, 26, 28, 32, 34-36 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311g_d_p_.gbs Reading orbitals from file /scratch/jj1m21//stdout.default.32285.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 2.472 GiB; user supplied 51.751 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 20 Memory [MiB]: 52993 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 36.3950 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G(D,P) AUX) Blend: CC-PVTZ-JKFIT Number of shells: 690 Number of basis functions: 2158 Number of Cartesian functions: 2602 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 4.128 [GiB]. Minimum eigenvalue in the overlap matrix is 4.7083445266E-05. Reciprocal condition number of the overlap matrix is 6.7382508986E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- Ag 240 240 37 37 37 0 Au 240 240 37 36 36 1 ------------------------------------------------------- Total 480 480 74 73 73 1 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -847.05140382852142 -8.47051e+02 2.15513e-04 @DF-UKS iter 1: -847.04149291387466 9.91091e-03 2.85108e-05 DIIS @DF-UKS iter 2: -847.04146436302790 2.85508e-05 3.71138e-05 DIIS @DF-UKS iter 3: -847.04153785232575 -7.34893e-05 8.51237e-06 DIIS @DF-UKS iter 4: -847.04154186949654 -4.01717e-06 3.25113e-06 DIIS @DF-UKS iter 5: -847.04154249922567 -6.29729e-07 9.56614e-07 DIIS @DF-UKS iter 6: -847.04154256007359 -6.08479e-08 3.35007e-07 DIIS @DF-UKS iter 7: -847.04154256857009 -8.49650e-09 2.34462e-07 DIIS @DF-UKS iter 8: -847.04154257307164 -4.50154e-09 5.45830e-08 DIIS @DF-UKS iter 9: -847.04154257368555 -6.13909e-10 1.90091e-08 DIIS @DF-UKS iter 10: -847.04154257374694 -6.13909e-11 6.92353e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Nalpha = 74.0000805798 ; deviation = 8.058e-05 Nbeta = 73.0000597844 ; deviation = 5.978e-05 Ntotal = 147.0001403643 ; deviation = 1.404e-04 @Spin Contamination Metric: 1.403508661E-02 @S^2 Expected: 7.500000000E-01 @S^2 Observed: 7.640350866E-01 @S Expected: 5.000000000E-01 @S Observed: 5.000000000E-01 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Au -10.056399 1Ag -10.056397 2Au -10.056036 2Ag -10.056035 3Au -10.055387 3Ag -10.055386 4Au -10.054958 4Ag -10.054958 5Au -10.053923 5Ag -10.053923 6Ag -10.053898 6Au -10.053897 7Au -10.053866 7Ag -10.053853 8Au -10.053521 8Ag -10.053518 9Au -10.038887 9Ag -10.038886 10Au -10.038877 10Ag -10.038875 11Au -10.032590 11Ag -10.032580 12Ag -0.756633 12Au -0.747631 13Ag -0.724650 13Au -0.693900 14Au -0.661244 14Ag -0.654243 15Ag -0.651165 15Au -0.628504 16Au -0.613616 16Ag -0.598031 17Au -0.557300 17Ag -0.547091 18Au -0.498145 18Ag -0.494763 19Ag -0.478732 19Au -0.469720 20Ag -0.463472 20Au -0.451487 21Ag -0.398528 21Au -0.397014 22Ag -0.395782 23Ag -0.366877 22Au -0.358547 23Au -0.345754 24Ag -0.328180 24Au -0.326820 25Au -0.323975 25Ag -0.313089 26Au -0.303275 26Ag -0.296340 27Ag -0.288780 27Au -0.281381 28Au -0.281267 28Ag -0.276649 29Au -0.275511 29Ag -0.269016 30Au -0.254859 31Au -0.241520 32Au -0.239161 30Ag -0.228508 31Ag -0.210479 33Au -0.209918 32Ag -0.204846 33Ag -0.196352 34Ag -0.184938 34Au -0.169621 35Au -0.160494 35Ag -0.140481 36Ag -0.117904 36Au -0.101119 37Ag -0.052368 37Au -0.006839 Alpha Virtual: 38Ag 0.071117 38Au 0.102364 39Au 0.117502 39Ag 0.139039 40Ag 0.146143 40Au 0.146160 41Ag 0.146637 41Au 0.158087 42Au 0.160996 42Ag 0.165548 43Ag 0.178674 43Au 0.182996 44Au 0.185725 44Ag 0.197986 45Ag 0.198817 45Au 0.206305 46Au 0.213671 47Au 0.220768 46Ag 0.242395 47Ag 0.261214 48Ag 0.265091 48Au 0.290124 49Au 0.306633 49Ag 0.311729 50Ag 0.323685 51Ag 0.351468 50Au 0.351845 51Au 0.368749 52Au 0.370724 52Ag 0.379927 53Au 0.385405 53Ag 0.390874 54Ag 0.401410 54Au 0.407794 55Au 0.410813 55Ag 0.413254 56Au 0.420362 56Ag 0.426518 57Au 0.442476 57Ag 0.451666 58Ag 0.464105 58Au 0.483410 59Au 0.489595 60Au 0.492466 59Ag 0.496624 60Ag 0.497687 61Au 0.500676 61Ag 0.504803 62Ag 0.512513 62Au 0.514770 63Au 0.516285 64Au 0.519650 63Ag 0.523580 64Ag 0.528121 65Au 0.538395 65Ag 0.538660 66Au 0.538752 67Au 0.540762 66Ag 0.543162 67Ag 0.543357 68Ag 0.555350 69Ag 0.567027 68Au 0.568660 69Au 0.571724 70Ag 0.578063 70Au 0.580252 71Au 0.582547 71Ag 0.587359 72Au 0.595313 73Au 0.600277 72Ag 0.601905 74Au 0.603563 75Au 0.605276 73Ag 0.608165 74Ag 0.610153 75Ag 0.610637 76Au 0.627382 76Ag 0.636130 77Ag 0.637652 77Au 0.641328 78Au 0.653825 78Ag 0.655796 79Au 0.676215 79Ag 0.696160 80Ag 0.699659 80Au 0.705307 81Au 0.710279 81Ag 0.721233 82Ag 0.722827 82Au 0.725158 83Au 0.731489 84Au 0.738903 83Ag 0.741167 84Ag 0.742266 85Au 0.743747 85Ag 0.743809 86Ag 0.763250 87Ag 0.766586 86Au 0.776940 87Au 0.780961 88Ag 0.797673 89Ag 0.799629 88Au 0.800921 90Ag 0.824367 89Au 0.831989 91Ag 0.838771 92Ag 0.840364 90Au 0.842106 91Au 0.846332 92Au 0.880229 93Au 0.883142 93Ag 0.885767 94Ag 0.895284 95Ag 0.902438 96Ag 0.911519 94Au 0.915679 95Au 0.917707 97Ag 0.928399 96Au 0.929054 97Au 0.952056 98Ag 0.953381 99Ag 0.965998 98Au 0.968961 99Au 0.970645 100Ag 1.001770 100Au 1.017466 101Ag 1.021856 101Au 1.034928 102Au 1.046228 102Ag 1.053540 103Au 1.073222 104Au 1.079229 105Au 1.083859 103Ag 1.089004 104Ag 1.089568 106Au 1.089929 105Ag 1.115732 106Ag 1.127040 107Ag 1.136924 108Ag 1.151299 107Au 1.152860 109Ag 1.157115 108Au 1.163459 109Au 1.176665 110Ag 1.180707 111Ag 1.185091 110Au 1.187142 111Au 1.200038 112Au 1.200642 112Ag 1.200859 113Ag 1.209338 113Au 1.225000 114Ag 1.226912 114Au 1.246612 115Au 1.250344 115Ag 1.253281 116Ag 1.257499 116Au 1.269668 117Ag 1.281085 118Ag 1.302619 117Au 1.307084 118Au 1.319322 119Ag 1.335233 120Ag 1.357605 119Au 1.357682 120Au 1.398897 121Ag 1.399013 121Au 1.429402 122Ag 1.447610 122Au 1.458287 123Ag 1.466367 123Au 1.492484 124Ag 1.522705 124Au 1.528333 125Ag 1.528776 125Au 1.532912 126Au 1.553588 127Au 1.559793 126Ag 1.561668 127Ag 1.573521 128Ag 1.582057 128Au 1.587906 129Au 1.600207 129Ag 1.610068 130Ag 1.624324 130Au 1.628310 131Au 1.635463 132Au 1.636094 131Ag 1.646943 132Ag 1.656581 133Au 1.658757 133Ag 1.658803 134Ag 1.666279 134Au 1.667249 135Au 1.669479 136Au 1.691898 135Ag 1.700941 136Ag 1.708774 137Au 1.722166 138Au 1.727765 137Ag 1.742945 139Au 1.750398 138Ag 1.771993 139Ag 1.793764 140Au 1.809546 141Au 1.818361 140Ag 1.824131 142Au 1.829430 141Ag 1.835479 143Au 1.842561 142Ag 1.842899 143Ag 1.848375 144Ag 1.855796 144Au 1.858754 145Au 1.903710 146Au 1.910998 145Ag 1.917116 146Ag 1.918249 147Ag 1.925820 147Au 1.936669 148Au 1.946554 148Ag 1.946628 149Au 1.958400 149Ag 1.960570 150Au 1.970074 150Ag 1.996155 151Au 1.996501 151Ag 2.004331 152Ag 2.006749 152Au 2.010461 153Au 2.013455 153Ag 2.025055 154Au 2.035238 154Ag 2.039512 155Au 2.039962 155Ag 2.048095 156Ag 2.048942 157Ag 2.061618 156Au 2.062768 157Au 2.069159 158Au 2.076005 158Ag 2.098778 159Au 2.119355 160Au 2.124032 159Ag 2.130859 160Ag 2.141137 161Ag 2.153675 162Ag 2.178880 161Au 2.203611 162Au 2.208505 163Au 2.220501 164Au 2.221922 163Ag 2.243965 164Ag 2.264503 165Au 2.281707 165Ag 2.281914 166Au 2.294532 167Au 2.324317 166Ag 2.325112 168Au 2.341244 167Ag 2.353937 168Ag 2.361467 169Ag 2.364328 169Au 2.387768 170Ag 2.388873 170Au 2.399758 171Ag 2.405022 172Ag 2.411560 171Au 2.415119 172Au 2.445695 173Ag 2.485166 173Au 2.507085 174Au 2.518553 174Ag 2.523243 175Au 2.550764 175Ag 2.554523 176Au 2.583173 176Ag 2.586543 177Ag 2.593330 177Au 2.635516 178Au 2.650788 179Au 2.658419 178Ag 2.660544 179Ag 2.673633 180Au 2.688889 180Ag 2.704481 181Au 2.708385 182Au 2.715176 181Ag 2.716932 182Ag 2.719516 183Au 2.736030 183Ag 2.739400 184Ag 2.741687 185Ag 2.749236 184Au 2.756017 185Au 2.763808 186Ag 2.782939 187Ag 2.785102 188Ag 2.788289 186Au 2.790336 187Au 2.810352 188Au 2.813143 189Au 2.814026 190Au 2.820645 189Ag 2.820699 191Au 2.821909 190Ag 2.825437 191Ag 2.831629 192Au 2.854458 192Ag 2.869502 193Au 2.875294 194Au 2.884983 193Ag 2.889333 194Ag 2.896531 195Ag 2.904899 195Au 2.913762 196Ag 2.916602 197Ag 2.937674 196Au 2.944979 197Au 2.985470 198Au 2.990840 199Au 2.995100 198Ag 2.998600 200Au 3.033850 199Ag 3.049546 201Au 3.051164 200Ag 3.056832 201Ag 3.067673 202Au 3.077119 202Ag 3.122733 203Ag 3.124466 203Au 3.157949 204Ag 3.186231 205Ag 3.200218 204Au 3.204827 206Ag 3.289589 205Au 3.290102 206Au 3.292540 207Au 3.303845 207Ag 3.326520 208Au 3.364547 208Ag 3.430707 209Au 3.434224 209Ag 3.442102 210Ag 3.478081 211Ag 3.487048 210Au 3.488255 211Au 3.493502 212Ag 3.499766 212Au 3.510370 213Ag 3.531095 213Au 3.556928 214Ag 3.560308 215Ag 3.588771 214Au 3.591302 216Ag 3.626505 215Au 3.649834 216Au 3.692515 217Ag 3.711488 217Au 3.743977 218Ag 3.752140 219Ag 3.761271 218Au 3.764843 219Au 3.787312 220Au 3.804397 220Ag 3.805718 221Au 4.128263 221Ag 4.128798 222Au 4.136880 222Ag 4.140281 223Au 4.279685 223Ag 4.283104 224Ag 4.300272 224Au 4.335106 225Ag 4.350611 225Au 4.353154 226Au 4.384572 226Ag 4.516898 227Au 4.755068 227Ag 4.923384 228Au 4.932072 228Ag 4.932602 229Au 4.952328 229Ag 4.954864 230Ag 23.526994 230Au 23.666852 231Ag 23.818419 231Au 23.908759 232Au 23.942946 232Ag 23.956272 233Au 24.004030 233Ag 24.041126 234Ag 24.043871 234Au 24.084183 235Ag 24.106289 235Au 24.108937 236Ag 24.195873 236Au 24.217087 237Ag 24.220276 237Au 24.233081 238Au 24.234390 238Ag 24.235319 239Ag 24.252388 239Au 24.264149 240Au 24.304779 240Ag 24.305114 Beta Occupied: 1Au -10.056583 1Ag -10.056582 2Au -10.056219 2Ag -10.056219 3Au -10.054992 3Ag -10.054992 4Au -10.054602 4Ag -10.054588 5Au -10.054558 5Ag -10.054558 6Au -10.054255 6Ag -10.054252 7Au -10.053192 7Ag -10.053192 8Ag -10.053182 8Au -10.053182 9Au -10.036759 9Ag -10.036758 10Au -10.036748 10Ag -10.036746 11Au -10.029789 11Ag -10.029777 12Ag -0.754793 12Au -0.745950 13Ag -0.722886 13Au -0.692099 14Au -0.657809 14Ag -0.652177 15Ag -0.648688 15Au -0.625726 16Au -0.613141 16Ag -0.595229 17Au -0.553621 17Ag -0.542765 18Au -0.496385 18Ag -0.494491 19Ag -0.476977 19Au -0.467835 20Ag -0.461102 20Au -0.448626 21Ag -0.397767 21Au -0.396127 22Ag -0.394238 23Ag -0.365568 22Au -0.357626 23Au -0.344515 24Ag -0.327325 24Au -0.325689 25Au -0.323563 25Ag -0.312167 26Au -0.302403 26Ag -0.295422 27Ag -0.287563 27Au -0.279581 28Au -0.276472 28Ag -0.275356 29Au -0.274510 29Ag -0.264542 30Au -0.254217 31Au -0.238168 32Au -0.236525 30Ag -0.227959 33Au -0.209442 31Ag -0.209069 32Ag -0.199319 33Ag -0.195915 34Ag -0.175864 34Au -0.162814 35Au -0.153925 35Ag -0.132493 36Ag -0.115956 36Au -0.091624 37Ag -0.035673 Beta Virtual: 37Au 0.037013 38Ag 0.083914 38Au 0.101033 39Au 0.127650 39Ag 0.146341 40Au 0.146355 40Ag 0.146844 41Ag 0.155428 41Au 0.158575 42Ag 0.165870 42Au 0.170064 43Ag 0.179395 43Au 0.183400 44Au 0.186292 44Ag 0.198379 45Ag 0.199358 45Au 0.210493 46Au 0.214092 47Au 0.221469 46Ag 0.242833 47Ag 0.262688 48Ag 0.269357 48Au 0.290927 49Au 0.310029 49Ag 0.311416 50Ag 0.325821 50Au 0.352182 51Ag 0.353188 51Au 0.368876 52Au 0.371326 52Ag 0.380018 53Au 0.386523 53Ag 0.391619 54Ag 0.401229 54Au 0.407595 55Au 0.411095 55Ag 0.413911 56Au 0.422681 56Ag 0.428910 57Au 0.444082 57Ag 0.454342 58Ag 0.464945 58Au 0.483999 59Au 0.493571 60Au 0.494119 59Ag 0.499208 60Ag 0.500747 61Au 0.505180 61Ag 0.506647 62Ag 0.514688 62Au 0.518078 63Au 0.518259 64Au 0.523480 63Ag 0.524631 64Ag 0.537116 65Au 0.540262 65Ag 0.542520 66Au 0.543086 67Au 0.543380 66Ag 0.543404 67Ag 0.545332 68Ag 0.556275 68Au 0.569568 69Ag 0.571987 69Au 0.575873 70Ag 0.579886 70Au 0.581961 71Au 0.583025 71Ag 0.588273 72Au 0.596340 72Ag 0.602402 73Au 0.604140 74Au 0.604584 75Au 0.609270 73Ag 0.610972 74Ag 0.612317 75Ag 0.612434 76Au 0.627388 76Ag 0.638460 77Ag 0.639686 77Au 0.642778 78Ag 0.658420 78Au 0.659070 79Au 0.678122 79Ag 0.696656 80Ag 0.701298 80Au 0.706443 81Au 0.711017 81Ag 0.722510 82Au 0.725761 82Ag 0.728003 83Au 0.735409 84Au 0.739948 83Ag 0.741919 84Ag 0.743186 85Au 0.744371 85Ag 0.744551 86Ag 0.763892 87Ag 0.768166 86Au 0.777024 87Au 0.782166 88Ag 0.798195 89Ag 0.801285 88Au 0.803431 90Ag 0.825355 89Au 0.832878 91Ag 0.839841 92Ag 0.841640 90Au 0.842742 91Au 0.847170 92Au 0.881248 93Au 0.885332 93Ag 0.886546 94Ag 0.898048 95Ag 0.902901 96Ag 0.913009 94Au 0.916543 95Au 0.918687 97Ag 0.929428 96Au 0.930459 97Au 0.953616 98Ag 0.954278 99Ag 0.967400 98Au 0.969835 99Au 0.972290 100Ag 1.003030 100Au 1.018838 101Ag 1.023005 101Au 1.036235 102Au 1.046270 102Ag 1.056156 103Au 1.077031 104Au 1.081547 105Au 1.086276 103Ag 1.089879 104Ag 1.090444 106Au 1.090878 105Ag 1.117577 106Ag 1.128154 107Ag 1.138854 108Ag 1.152928 107Au 1.155884 109Ag 1.158538 108Au 1.164708 109Au 1.179067 110Ag 1.184077 111Ag 1.189333 110Au 1.190364 111Au 1.200802 112Au 1.201593 112Ag 1.205072 113Ag 1.211749 113Au 1.228514 114Ag 1.229280 114Au 1.248806 115Au 1.251577 115Ag 1.256209 116Ag 1.257538 116Au 1.273771 117Ag 1.282974 118Ag 1.303005 117Au 1.308439 118Au 1.319779 119Ag 1.337039 119Au 1.358781 120Ag 1.359100 120Au 1.400333 121Ag 1.400559 121Au 1.430973 122Ag 1.449138 122Au 1.460207 123Ag 1.468200 123Au 1.493216 124Ag 1.524196 124Au 1.528750 125Ag 1.529680 125Au 1.534056 126Au 1.554449 127Au 1.562679 126Ag 1.566312 127Ag 1.574346 128Ag 1.582499 128Au 1.589033 129Au 1.603543 129Ag 1.612031 130Ag 1.627785 130Au 1.632117 131Au 1.635856 132Au 1.638199 131Ag 1.649013 133Au 1.659955 132Ag 1.659958 133Ag 1.659974 134Ag 1.667425 134Au 1.671114 135Au 1.672455 136Au 1.694327 135Ag 1.702129 136Ag 1.710225 137Au 1.722930 138Au 1.729475 137Ag 1.743460 139Au 1.751349 138Ag 1.774160 139Ag 1.793976 140Au 1.810469 141Au 1.819153 140Ag 1.826307 142Au 1.830582 141Ag 1.836704 143Au 1.843491 142Ag 1.843810 143Ag 1.851431 144Ag 1.856606 144Au 1.860356 145Au 1.905698 146Au 1.911357 145Ag 1.919713 146Ag 1.921606 147Ag 1.926770 147Au 1.936914 148Au 1.951557 148Ag 1.951584 149Au 1.960227 149Ag 1.962583 150Au 1.971512 150Ag 1.997693 151Au 1.999873 151Ag 2.007264 152Ag 2.008458 152Au 2.011436 153Au 2.020714 153Ag 2.025589 154Au 2.035348 154Ag 2.040499 155Au 2.041286 155Ag 2.050003 156Ag 2.051857 156Au 2.063545 157Ag 2.063617 157Au 2.070331 158Au 2.080005 158Ag 2.101620 159Au 2.119607 160Au 2.126727 159Ag 2.131270 160Ag 2.141107 161Ag 2.157285 162Ag 2.179221 161Au 2.204403 162Au 2.208670 163Au 2.222062 164Au 2.224059 163Ag 2.246898 164Ag 2.268572 165Ag 2.282232 165Au 2.287164 166Au 2.297176 167Au 2.324295 166Ag 2.325859 168Au 2.342629 167Ag 2.354713 168Ag 2.361192 169Ag 2.367812 169Au 2.389084 170Ag 2.390275 170Au 2.402320 171Ag 2.404721 172Ag 2.412922 171Au 2.415962 172Au 2.446351 173Ag 2.487885 173Au 2.507308 174Au 2.520812 174Ag 2.523372 175Au 2.552478 175Ag 2.555745 176Au 2.586576 176Ag 2.590060 177Ag 2.596858 177Au 2.637175 178Au 2.653776 179Au 2.659408 178Ag 2.663413 179Ag 2.674254 180Au 2.692314 180Ag 2.704937 181Au 2.709057 182Au 2.715399 181Ag 2.717846 182Ag 2.720034 183Au 2.736779 183Ag 2.742554 184Ag 2.743497 185Ag 2.749503 184Au 2.756321 185Au 2.764210 186Ag 2.783242 187Ag 2.785975 188Ag 2.788872 186Au 2.790856 187Au 2.810965 188Au 2.818843 189Au 2.819744 190Au 2.821207 191Au 2.822497 189Ag 2.826025 190Ag 2.826153 191Ag 2.840404 192Au 2.855437 192Ag 2.870263 193Au 2.879535 194Au 2.886327 193Ag 2.889798 194Ag 2.897469 195Ag 2.906712 195Au 2.913981 196Ag 2.917078 197Ag 2.941403 196Au 2.950169 197Au 2.990859 198Au 2.992009 199Au 2.995859 198Ag 3.001400 200Au 3.034398 199Ag 3.053509 201Au 3.056359 200Ag 3.057509 201Ag 3.068726 202Au 3.077950 202Ag 3.125016 203Ag 3.129449 203Au 3.160751 204Ag 3.188183 205Ag 3.201183 204Au 3.206462 206Ag 3.290008 205Au 3.290266 206Au 3.292895 207Au 3.304618 207Ag 3.326994 208Au 3.365285 208Ag 3.431326 209Au 3.434954 209Ag 3.443120 210Ag 3.478281 211Ag 3.488181 210Au 3.488946 211Au 3.494502 212Ag 3.500381 212Au 3.511019 213Ag 3.532193 213Au 3.557834 214Ag 3.560964 215Ag 3.589321 214Au 3.591824 216Ag 3.627418 215Au 3.650786 216Au 3.693070 217Ag 3.712559 217Au 3.746324 218Ag 3.752988 219Ag 3.763589 218Au 3.765327 219Au 3.789064 220Au 3.806918 220Ag 3.808228 221Au 4.129498 221Ag 4.130051 222Au 4.137937 222Ag 4.141347 223Au 4.280552 223Ag 4.284307 224Ag 4.303185 224Au 4.336676 225Ag 4.352826 225Au 4.356254 226Au 4.386856 226Ag 4.519075 227Au 4.757692 227Ag 4.924276 228Au 4.933495 228Ag 4.934247 229Au 4.953655 229Ag 4.956776 230Ag 23.527645 230Au 23.667429 231Ag 23.819044 231Au 23.909417 232Au 23.943523 232Ag 23.956870 233Au 24.004600 233Ag 24.041651 234Ag 24.044373 234Au 24.084806 235Ag 24.106036 235Au 24.108525 236Ag 24.197956 236Au 24.218502 237Ag 24.221700 237Au 24.235048 238Au 24.235215 238Ag 24.236003 239Ag 24.253770 239Au 24.265591 240Au 24.305369 240Ag 24.305705 Final Occupation by Irrep: Ag Au DOCC [ 37, 36 ] SOCC [ 0, 1 ] @DF-UKS Final Energy: -847.04154257374694 => Energetics <= Nuclear Repulsion Energy = 1489.7547375134117829 One-Electron Energy = -4120.2776069096853462 Two-Electron Energy = 1884.7374479071290807 DFT Exchange-Correlation Energy = -101.2561210846021282 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -847.0415425737465966 UHF NO Occupations: HONO-2 : 36 Ag 1.9981247 HONO-1 : 37 Ag 1.9975509 HONO-0 : 37 Au 1.0000000 LUNO+0 : 38 Ag 0.0024491 LUNO+1 : 39 Ag 0.0018753 LUNO+2 : 38 Au 0.0008457 LUNO+3 : 39 Au 0.0005927 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: 0.0000 Y: -0.0000 Z: -0.0000 Electronic Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: 0.0000 Dipole Moment: [e a0] X: 0.0000 Y: -0.0000 Z: -0.0000 Total: 0.0000 Dipole Moment: [D] X: 0.0000 Y: -0.0000 Z: -0.0000 Total: 0.0000 *** tstop() called on red471.cluster.local at Fri Apr 29 16:37:48 2022 Module time: user time = 2975.22 seconds = 49.59 minutes system time = 252.34 seconds = 4.21 minutes total time = 163 seconds = 2.72 minutes Total time: user time = 12323.33 seconds = 205.39 minutes system time = 1005.73 seconds = 16.76 minutes total time = 693 seconds = 11.55 minutes *** tstart() called on red471.cluster.local *** at Fri Apr 29 16:37:48 2022 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: ci Full point group: Ci Geometry (in Angstrom), charge = -1, multiplicity = 2: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.346479196083 -1.032837528225 5.951295603886 12.000000000000 C -1.954928171236 -2.449735633111 4.086534144078 12.000000000000 C -1.971446872383 -2.195278913530 5.439837354510 12.000000000000 C -0.720026629805 -0.152814725290 5.097148721825 12.000000000000 C -0.679180505457 -0.376984072999 3.692043384311 12.000000000000 C -0.048325612620 0.502028942504 2.797407151242 12.000000000000 C -0.011058337441 0.275269442977 1.408853321904 12.000000000000 C 0.620060394084 1.153316111346 0.507443339012 12.000000000000 C -0.655940532781 -0.924215163289 0.881098030715 12.000000000000 C -1.286212784634 -1.800445875484 1.784349036850 12.000000000000 C -1.319069379270 -1.567179689089 3.168374183123 12.000000000000 H -1.360940194028 -0.834479676566 7.019069466535 1.007825032230 H -2.435705639341 -3.343184593137 3.696890150998 1.007825032230 H -2.464847533683 -2.887750646969 6.115657862286 1.007825032230 H -0.241044962179 0.738890703603 5.492948864697 1.007825032230 H 0.431088358604 1.394249478824 3.192163311774 1.007825032230 H 1.099937393281 2.045888557541 0.900161796376 1.007825032230 H -1.766766411124 -2.693769263583 1.393491292252 1.007825032230 C 0.655940532781 0.924215163289 -0.881098030715 12.000000000000 C -0.620060394084 -1.153316111346 -0.507443339012 12.000000000000 C 0.011058337441 -0.275269442977 -1.408853321904 12.000000000000 C 1.286212784634 1.800445875484 -1.784349036850 12.000000000000 H -1.099937393281 -2.045888557541 -0.900161796376 1.007825032230 C 0.048325612620 -0.502028942504 -2.797407151242 12.000000000000 C 1.319069379270 1.567179689089 -3.168374183123 12.000000000000 H 1.766766411124 2.693769263583 -1.393491292252 1.007825032230 C 0.679180505457 0.376984072999 -3.692043384311 12.000000000000 H -0.431088358604 -1.394249478824 -3.192163311774 1.007825032230 C 1.954928171236 2.449735633111 -4.086534144078 12.000000000000 C 0.720026629805 0.152814725290 -5.097148721825 12.000000000000 C 1.971446872383 2.195278913530 -5.439837354510 12.000000000000 H 2.435705639341 3.343184593137 -3.696890150998 1.007825032230 C 1.346479196083 1.032837528225 -5.951295603886 12.000000000000 H 0.241044962179 -0.738890703603 -5.492948864697 1.007825032230 H 2.464847533683 2.887750646969 -6.115657862286 1.007825032230 H 1.360940194028 0.834479676566 -7.019069466535 1.007825032230 Nuclear repulsion = 1489.754737513411783 ==> Basis Set <== Basis Set: 6-311G(D,P) Blend: 6-311G(D,P) Number of shells: 232 Number of basis functions: 480 Number of Cartesian functions: 502 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 20 Integrals threads: 20 Memory [MiB]: 57220 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G(D,P) AUX) Blend: CC-PVTZ-JKFIT Number of shells: 690 Number of basis functions: 2158 Number of Cartesian functions: 2602 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => LibXC <= Version 5.1.5 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => 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) (10.1021/j100096a001) 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 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 740522 Total Blocks = 5256 Max Points = 256 Max Functions = 305 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000440982542 -0.000860790117 -0.000555418041 2 -0.000033430981 -0.000164071831 -0.000514784751 3 0.000532177665 0.000949529756 0.000241672219 4 0.000262807241 0.000387104741 -0.000271746323 5 -0.000476375145 -0.000644055531 0.000769550431 6 0.000724211443 0.001177297622 -0.000219241925 7 -0.000726011103 -0.001283453892 -0.000274436486 8 0.000684682046 0.001273762538 0.000561355903 9 0.000575079182 0.001136702774 0.000792533858 10 -0.000341668908 -0.000805298535 -0.001092910363 11 -0.000069271384 0.000113241388 0.001103788520 12 0.000167382962 0.000304311038 0.000103421855 13 -0.000079529260 -0.000055461303 0.000377472667 14 -0.000151399364 -0.000288721040 -0.000157805725 15 -0.000128811874 -0.000147170209 0.000337071615 16 -0.000120612871 -0.000206158214 -0.000012342356 17 -0.000096498503 -0.000179551347 -0.000079112386 18 0.000079764215 0.000166559179 0.000151789036 19 -0.000575079182 -0.001136702774 -0.000792533858 20 -0.000684682046 -0.001273762538 -0.000561355903 21 0.000726011103 0.001283453892 0.000274436486 22 0.000341668908 0.000805298535 0.001092910363 23 0.000096498503 0.000179551347 0.000079112386 24 -0.000724211443 -0.001177297622 0.000219241925 25 0.000069271384 -0.000113241388 -0.001103788520 26 -0.000079764215 -0.000166559179 -0.000151789036 27 0.000476375145 0.000644055531 -0.000769550431 28 0.000120612871 0.000206158214 0.000012342356 29 0.000033430981 0.000164071831 0.000514784751 30 -0.000262807241 -0.000387104741 0.000271746323 31 -0.000532177665 -0.000949529756 -0.000241672219 32 0.000079529260 0.000055461303 -0.000377472667 33 0.000440982542 0.000860790117 0.000555418041 34 0.000128811874 0.000147170209 -0.000337071615 35 0.000151399364 0.000288721040 0.000157805725 36 -0.000167382962 -0.000304311038 -0.000103421855 *** tstop() called on red471.cluster.local at Fri Apr 29 16:38:30 2022 Module time: user time = 633.55 seconds = 10.56 minutes system time = 17.70 seconds = 0.30 minutes total time = 42 seconds = 0.70 minutes Total time: user time = 12956.92 seconds = 215.95 minutes system time = 1023.43 seconds = 17.06 minutes total time = 735 seconds = 12.25 minutes ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Previous internal coordinate definitions found. ---Fragment 1 Geometry and Gradient--- C -2.5444769142 -1.9517800604 11.2463187830 C -3.6942788386 -4.6293294264 7.7224303346 C -3.7254946597 -4.1484759156 10.2798027671 C -1.3606531334 -0.2887779787 9.6322151050 C -1.2834651451 -0.7123966516 6.9769508397 C -0.0913221727 0.9486972084 5.2863333772 C -0.0208972292 0.5201838579 2.6623469293 C 1.1717443261 2.1794515865 0.9589289349 C -1.2395479615 -1.7465135396 1.6650339677 C -2.4305899020 -3.4023496084 3.3719309919 C -2.4926798673 -2.9615404018 5.9873594691 H -2.5718042398 -1.5769380460 13.2641189473 H -4.6028165806 -6.3177032679 6.9861099013 H -4.6578867797 -5.4570578414 11.5569184367 H -0.4555089624 1.3963010665 10.3801689754 H 0.8146389336 2.6347496655 6.0323144070 H 2.0785804285 3.8661690570 1.7010592638 H -3.3387046447 -5.0904861533 2.6333169006 C 1.2395479615 1.7465135396 -1.6650339677 C -1.1717443261 -2.1794515865 -0.9589289349 C 0.0208972292 -0.5201838579 -2.6623469293 C 2.4305899020 3.4023496084 -3.3719309919 H -2.0785804285 -3.8661690570 -1.7010592638 C 0.0913221727 -0.9486972084 -5.2863333772 C 2.4926798673 2.9615404018 -5.9873594691 H 3.3387046447 5.0904861533 -2.6333169006 C 1.2834651451 0.7123966516 -6.9769508397 H -0.8146389336 -2.6347496655 -6.0323144070 C 3.6942788386 4.6293294264 -7.7224303346 C 1.3606531334 0.2887779787 -9.6322151050 C 3.7254946597 4.1484759156 -10.2798027671 H 4.6028165806 6.3177032679 -6.9861099013 C 2.5444769142 1.9517800604 -11.2463187830 H 0.4555089624 -1.3963010665 -10.3801689754 H 4.6578867797 5.4570578414 -11.5569184367 H 2.5718042398 1.5769380460 -13.2641189473 -0.0004409825 -0.0008607901 -0.0005554180 -0.0000334310 -0.0001640718 -0.0005147848 0.0005321777 0.0009495298 0.0002416722 0.0002628072 0.0003871047 -0.0002717463 -0.0004763751 -0.0006440555 0.0007695504 0.0007242114 0.0011772976 -0.0002192419 -0.0007260111 -0.0012834539 -0.0002744365 0.0006846820 0.0012737625 0.0005613559 0.0005750792 0.0011367028 0.0007925339 -0.0003416689 -0.0008052985 -0.0010929104 -0.0000692714 0.0001132414 0.0011037885 0.0001673830 0.0003043110 0.0001034219 -0.0000795293 -0.0000554613 0.0003774727 -0.0001513994 -0.0002887210 -0.0001578057 -0.0001288119 -0.0001471702 0.0003370716 -0.0001206129 -0.0002061582 -0.0000123424 -0.0000964985 -0.0001795513 -0.0000791124 0.0000797642 0.0001665592 0.0001517890 -0.0005750792 -0.0011367028 -0.0007925339 -0.0006846820 -0.0012737625 -0.0005613559 0.0007260111 0.0012834539 0.0002744365 0.0003416689 0.0008052985 0.0010929104 0.0000964985 0.0001795513 0.0000791124 -0.0007242114 -0.0011772976 0.0002192419 0.0000692714 -0.0001132414 -0.0011037885 -0.0000797642 -0.0001665592 -0.0001517890 0.0004763751 0.0006440555 -0.0007695504 0.0001206129 0.0002061582 0.0000123424 0.0000334310 0.0001640718 0.0005147848 -0.0002628072 -0.0003871047 0.0002717463 -0.0005321777 -0.0009495298 -0.0002416722 0.0000795293 0.0000554613 -0.0003774727 0.0004409825 0.0008607901 0.0005554180 0.0001288119 0.0001471702 -0.0003370716 0.0001513994 0.0002887210 0.0001578057 -0.0001673830 -0.0003043110 -0.0001034219 ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,3) = 2.674776 1.415431 R(1,4) = 2.602373 1.377116 R(1,12) = 2.052504 1.086138 R(2,3) = 2.602374 1.377117 R(2,11) = 2.689950 1.423460 R(2,13) = 2.053829 1.086840 R(3,14) = 2.052502 1.086137 R(4,5) = 2.689952 1.423461 R(4,15) = 2.053829 1.086839 R(5,6) = 2.653041 1.403929 R(5,11) = 2.738638 1.449225 R(6,7) = 2.659678 1.407441 R(6,16) = 2.054270 1.087073 R(7,8) = 2.660300 1.407770 R(7,9) = 2.760011 1.460535 R(8,17) = 2.053807 1.086828 R(8,19) = 2.660303 1.407772 R(9,10) = 2.659675 1.407439 R(9,20) = 2.660303 1.407772 R(10,11) = 2.653042 1.403930 R(10,18) = 2.054271 1.087073 R(19,21) = 2.760011 1.460535 R(19,22) = 2.659675 1.407439 R(20,21) = 2.660300 1.407770 R(20,23) = 2.053807 1.086828 R(21,24) = 2.659678 1.407441 R(22,25) = 2.653042 1.403930 R(22,26) = 2.054271 1.087073 R(24,27) = 2.653041 1.403929 R(24,28) = 2.054270 1.087073 R(25,27) = 2.738638 1.449225 R(25,29) = 2.689950 1.423460 R(27,30) = 2.689952 1.423461 R(29,31) = 2.602374 1.377117 R(29,32) = 2.053829 1.086840 R(30,33) = 2.602373 1.377116 R(30,34) = 2.053829 1.086839 R(31,33) = 2.674776 1.415431 R(31,35) = 2.052502 1.086137 R(33,36) = 2.052504 1.086138 B(1,3,2) = 2.096184 120.102514 B(1,3,14) = 2.093634 119.956420 B(1,4,5) = 2.123115 121.645503 B(1,4,15) = 2.093128 119.927389 B(2,3,14) = 2.093367 119.941066 B(2,11,5) = 2.063887 118.251996 B(2,11,10) = 2.145175 122.909484 B(3,1,4) = 2.096185 120.102576 B(3,1,12) = 2.093634 119.956409 B(3,2,11) = 2.123115 121.645505 B(3,2,13) = 2.093127 119.927363 B(4,1,12) = 2.093366 119.941015 B(4,5,6) = 2.145175 122.909493 B(4,5,11) = 2.063885 118.251906 B(5,4,15) = 2.066943 118.427108 B(5,6,7) = 2.140888 122.663828 B(5,6,16) = 2.072189 118.727689 B(5,11,10) = 2.074123 118.838520 B(6,5,11) = 2.074125 118.838600 B(6,7,8) = 2.144920 122.894845 B(6,7,9) = 2.068172 118.497546 B(7,6,16) = 2.070109 118.608483 B(7,8,17) = 2.070094 118.607625 B(7,8,19) = 2.143001 122.784888 B(7,9,10) = 2.068175 118.497676 B(7,9,20) = 2.070091 118.607502 B(8,7,9) = 2.070093 118.607610 B(8,19,21) = 2.070091 118.607502 B(8,19,22) = 2.144919 122.894822 B(9,10,11) = 2.140888 122.663830 B(9,10,18) = 2.070110 118.608562 B(9,20,21) = 2.143001 122.784888 B(9,20,23) = 2.070091 118.607487 B(10,9,20) = 2.144919 122.894822 B(11,2,13) = 2.066943 118.427132 B(11,10,18) = 2.072188 118.727609 B(17,8,19) = 2.070091 118.607487 B(19,21,20) = 2.070093 118.607610 B(19,21,24) = 2.068172 118.497546 B(19,22,25) = 2.140888 122.663830 B(19,22,26) = 2.070110 118.608562 B(20,21,24) = 2.144920 122.894845 B(21,19,22) = 2.068175 118.497676 B(21,20,23) = 2.070094 118.607625 B(21,24,27) = 2.140888 122.663828 B(21,24,28) = 2.070109 118.608483 B(22,25,27) = 2.074123 118.838520 B(22,25,29) = 2.145175 122.909484 B(24,27,25) = 2.074125 118.838600 B(24,27,30) = 2.145175 122.909493 B(25,22,26) = 2.072188 118.727609 B(25,27,30) = 2.063885 118.251906 B(25,29,31) = 2.123115 121.645505 B(25,29,32) = 2.066943 118.427132 B(27,24,28) = 2.072189 118.727689 B(27,25,29) = 2.063887 118.251996 B(27,30,33) = 2.123115 121.645503 B(27,30,34) = 2.066943 118.427108 B(29,31,33) = 2.096184 120.102514 B(29,31,35) = 2.093367 119.941066 B(30,33,31) = 2.096185 120.102576 B(30,33,36) = 2.093366 119.941015 B(31,29,32) = 2.093127 119.927363 B(31,33,36) = 2.093634 119.956409 B(33,30,34) = 2.093128 119.927389 B(33,31,35) = 2.093634 119.956420 D(1,3,2,11) = -0.000000 -0.000000 D(1,3,2,13) = 3.141593 180.000000 D(1,4,5,6) = 3.141593 180.000000 D(1,4,5,11) = -0.000000 -0.000000 D(2,3,1,4) = 0.000000 0.000000 D(2,3,1,12) = 3.141593 180.000000 D(2,11,5,4) = 0.000000 0.000000 D(2,11,5,6) = 3.141593 180.000000 D(2,11,10,9) = 3.141593 180.000000 D(2,11,10,18) = 0.000000 0.000000 D(3,1,4,5) = -0.000000 -0.000000 D(3,1,4,15) = 3.141593 180.000000 D(3,2,11,5) = -0.000000 -0.000000 D(3,2,11,10) = 3.141593 180.000000 D(4,1,3,14) = 3.141593 180.000000 D(4,5,6,7) = 3.141593 180.000000 D(4,5,6,16) = -0.000000 -0.000000 D(4,5,11,10) = 3.141593 180.000000 D(5,4,1,12) = 3.141593 180.000000 D(5,6,7,8) = 3.141593 180.000000 D(5,6,7,9) = -0.000000 -0.000000 D(5,11,2,13) = 3.141593 180.000000 D(5,11,10,9) = 0.000000 0.000000 D(5,11,10,18) = 3.141593 180.000000 D(6,5,4,15) = 0.000000 0.000000 D(6,5,11,10) = -0.000000 -0.000000 D(6,7,8,17) = 0.000000 0.000000 D(6,7,8,19) = 3.141593 180.000000 D(6,7,9,10) = 0.000000 0.000000 D(6,7,9,20) = 3.141593 180.000000 D(7,6,5,11) = 0.000000 0.000000 D(7,8,19,21) = -0.000000 -0.000000 D(7,8,19,22) = 3.141593 180.000000 D(7,9,10,11) = -0.000000 -0.000000 D(7,9,10,18) = 3.141593 180.000000 D(7,9,20,21) = 0.000000 0.000000 D(7,9,20,23) = 3.141593 180.000000 D(8,7,6,16) = 0.000000 0.000000 D(8,7,9,10) = 3.141593 180.000000 D(8,7,9,20) = -0.000000 -0.000000 D(8,19,21,20) = 0.000000 0.000000 D(8,19,21,24) = 3.141593 180.000000 D(8,19,22,25) = 3.141593 180.000000 D(8,19,22,26) = 0.000000 0.000000 D(9,7,6,16) = 3.141593 180.000000 D(9,7,8,17) = 3.141593 180.000000 D(9,7,8,19) = 0.000000 0.000000 D(9,20,21,19) = -0.000000 -0.000000 D(9,20,21,24) = 3.141593 180.000000 D(10,9,20,21) = 3.141593 180.000000 D(10,9,20,23) = -0.000000 -0.000000 D(10,11,2,13) = -0.000000 -0.000000 D(11,2,3,14) = 3.141593 180.000000 D(11,5,4,15) = 3.141593 180.000000 D(11,5,6,16) = 3.141593 180.000000 D(11,10,9,20) = 3.141593 180.000000 D(12,1,3,14) = -0.000000 -0.000000 D(12,1,4,15) = -0.000000 -0.000000 D(13,2,3,14) = 0.000000 0.000000 D(17,8,19,21) = 3.141593 180.000000 D(17,8,19,22) = 0.000000 0.000000 D(18,10,9,20) = -0.000000 -0.000000 D(19,21,20,23) = 3.141593 180.000000 D(19,21,24,27) = 0.000000 0.000000 D(19,21,24,28) = 3.141593 180.000000 D(19,22,25,27) = -0.000000 -0.000000 D(19,22,25,29) = 3.141593 180.000000 D(20,21,19,22) = 3.141593 180.000000 D(20,21,24,27) = 3.141593 180.000000 D(20,21,24,28) = -0.000000 -0.000000 D(21,19,22,25) = 0.000000 0.000000 D(21,19,22,26) = 3.141593 180.000000 D(21,24,27,25) = -0.000000 -0.000000 D(21,24,27,30) = 3.141593 180.000000 D(22,19,21,24) = -0.000000 -0.000000 D(22,25,27,24) = 0.000000 0.000000 D(22,25,27,30) = 3.141593 180.000000 D(22,25,29,31) = 3.141593 180.000000 D(22,25,29,32) = 0.000000 0.000000 D(23,20,21,24) = -0.000000 -0.000000 D(24,27,25,29) = 3.141593 180.000000 D(24,27,30,33) = 3.141593 180.000000 D(24,27,30,34) = -0.000000 -0.000000 D(25,27,24,28) = 3.141593 180.000000 D(25,27,30,33) = 0.000000 0.000000 D(25,27,30,34) = 3.141593 180.000000 D(25,29,31,33) = 0.000000 0.000000 D(25,29,31,35) = 3.141593 180.000000 D(26,22,25,27) = 3.141593 180.000000 D(26,22,25,29) = -0.000000 -0.000000 D(27,25,29,31) = 0.000000 0.000000 D(27,25,29,32) = 3.141593 180.000000 D(27,30,33,31) = 0.000000 0.000000 D(27,30,33,36) = 3.141593 180.000000 D(28,24,27,30) = 0.000000 0.000000 D(29,25,27,30) = -0.000000 -0.000000 D(29,31,33,30) = -0.000000 -0.000000 D(29,31,33,36) = 3.141593 180.000000 D(30,33,31,35) = 3.141593 180.000000 D(31,33,30,34) = 3.141593 180.000000 D(32,29,31,33) = 3.141593 180.000000 D(32,29,31,35) = -0.000000 -0.000000 D(34,30,33,36) = 0.000000 0.000000 D(35,31,33,36) = 0.000000 0.000000 Current energy : -847.0415425737 Energy change for the previous step: Projected : -0.0015006458 Actual : -0.0008397510 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 0.01532 Projected energy change by RFO approximation: -0.0000465028 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(1,3) = 1.415431 0.005145 0.001040 1.416471 2 R(1,4) = 1.377116 0.000935 -0.000066 1.377051 3 R(1,12) = 1.086138 -0.001277 -0.000236 1.085902 4 R(2,3) = 1.377117 0.000934 -0.000066 1.377051 5 R(2,11) = 1.423460 0.001089 0.000277 1.423737 6 R(2,13) = 1.086840 0.000449 0.000136 1.086976 7 R(3,14) = 1.086137 -0.001274 -0.000235 1.085902 8 R(4,5) = 1.423461 0.001086 0.000277 1.423738 9 R(4,15) = 1.086839 0.000451 0.000136 1.086976 10 R(5,6) = 1.403929 -0.007568 -0.001315 1.402614 11 R(5,11) = 1.449225 -0.001665 -0.000093 1.449132 12 R(6,7) = 1.407441 -0.002908 -0.000499 1.406943 13 R(6,16) = 1.087073 0.001869 0.000421 1.087494 14 R(7,8) = 1.407770 -0.005664 -0.000959 1.406811 15 R(7,9) = 1.460535 0.002697 0.000918 1.461453 16 R(8,17) = 1.086828 0.001801 0.000404 1.087232 17 R(8,19) = 1.407772 -0.005671 -0.000960 1.406812 18 R(9,10) = 1.407439 -0.002902 -0.000497 1.406942 19 R(9,20) = 1.407772 -0.005671 -0.000960 1.406812 20 R(10,11) = 1.403930 -0.007572 -0.001316 1.402614 21 R(10,18) = 1.087073 0.001868 0.000421 1.087494 22 R(19,21) = 1.460535 0.002697 0.000918 1.461453 23 R(19,22) = 1.407439 -0.002902 -0.000497 1.406942 24 R(20,21) = 1.407770 -0.005664 -0.000959 1.406811 25 R(20,23) = 1.086828 0.001801 0.000404 1.087232 26 R(21,24) = 1.407441 -0.002908 -0.000499 1.406943 27 R(22,25) = 1.403930 -0.007572 -0.001316 1.402614 28 R(22,26) = 1.087073 0.001868 0.000421 1.087494 29 R(24,27) = 1.403929 -0.007568 -0.001315 1.402614 30 R(24,28) = 1.087073 0.001869 0.000421 1.087494 31 R(25,27) = 1.449225 -0.001665 -0.000093 1.449132 32 R(25,29) = 1.423460 0.001089 0.000277 1.423737 33 R(27,30) = 1.423461 0.001086 0.000277 1.423738 34 R(29,31) = 1.377117 0.000934 -0.000066 1.377051 35 R(29,32) = 1.086840 0.000449 0.000136 1.086976 36 R(30,33) = 1.377116 0.000935 -0.000066 1.377051 37 R(30,34) = 1.086839 0.000451 0.000136 1.086976 38 R(31,33) = 1.415431 0.005145 0.001040 1.416471 39 R(31,35) = 1.086137 -0.001274 -0.000235 1.085902 40 R(33,36) = 1.086138 -0.001277 -0.000236 1.085902 41 B(1,3,2) = 120.102514 -0.000014 -0.042336 120.060178 42 B(1,3,14) = 119.956420 -0.000018 -0.112697 119.843722 43 B(1,4,5) = 121.645503 0.000015 0.064208 121.709710 44 B(1,4,15) = 119.927389 0.000023 0.143382 120.070772 45 B(2,3,14) = 119.941066 0.000033 0.155034 120.096100 46 B(2,11,5) = 118.251996 -0.000001 -0.021893 118.230103 47 B(2,11,10) = 122.909484 -0.000001 0.033119 122.942603 48 B(3,1,4) = 120.102576 -0.000014 -0.042364 120.060212 49 B(3,1,12) = 119.956409 -0.000018 -0.112705 119.843704 50 B(3,2,11) = 121.645505 0.000015 0.064217 121.709722 51 B(3,2,13) = 119.927363 0.000023 0.143400 120.070763 52 B(4,1,12) = 119.941015 0.000033 0.155069 120.096084 53 B(4,5,6) = 122.909493 -0.000001 0.033110 122.942604 54 B(4,5,11) = 118.251906 -0.000001 -0.021832 118.230075 55 B(5,4,15) = 118.427108 -0.000038 -0.207590 118.219518 56 B(5,6,7) = 122.663828 0.000014 0.064217 122.728045 57 B(5,6,16) = 118.727689 -0.000001 0.000094 118.727782 58 B(5,11,10) = 118.838520 0.000002 -0.011226 118.827294 59 B(6,5,11) = 118.838600 0.000002 -0.011278 118.827322 60 B(6,7,8) = 122.894845 0.000028 0.107544 123.002389 61 B(6,7,9) = 118.497546 -0.000016 -0.052917 118.444628 62 B(7,6,16) = 118.608483 -0.000013 -0.064310 118.544173 63 B(7,8,17) = 118.607625 -0.000012 -0.054638 118.552988 64 B(7,8,19) = 122.784888 0.000025 0.109173 122.894061 65 B(7,9,10) = 118.497676 -0.000016 -0.053015 118.444661 66 B(7,9,20) = 118.607502 -0.000012 -0.054546 118.552956 67 B(8,7,9) = 118.607610 -0.000012 -0.054627 118.552983 68 B(8,19,21) = 118.607502 -0.000012 -0.054546 118.552956 69 B(8,19,22) = 122.894822 0.000028 0.107562 123.002384 70 B(9,10,11) = 122.663830 0.000014 0.064220 122.728050 71 B(9,10,18) = 118.608562 -0.000013 -0.064373 118.544189 72 B(9,20,21) = 122.784888 0.000025 0.109173 122.894061 73 B(9,20,23) = 118.607487 -0.000012 -0.054536 118.552951 74 B(10,9,20) = 122.894822 0.000028 0.107562 123.002384 75 B(11,2,13) = 118.427132 -0.000038 -0.207617 118.219515 76 B(11,10,18) = 118.727609 -0.000001 0.000152 118.727761 77 B(17,8,19) = 118.607487 -0.000012 -0.054536 118.552951 78 B(19,21,20) = 118.607610 -0.000012 -0.054627 118.552983 79 B(19,21,24) = 118.497546 -0.000016 -0.052917 118.444628 80 B(19,22,25) = 122.663830 0.000014 0.064220 122.728050 81 B(19,22,26) = 118.608562 -0.000013 -0.064373 118.544189 82 B(20,21,24) = 122.894845 0.000028 0.107544 123.002389 83 B(21,19,22) = 118.497676 -0.000016 -0.053015 118.444661 84 B(21,20,23) = 118.607625 -0.000012 -0.054638 118.552988 85 B(21,24,27) = 122.663828 0.000014 0.064217 122.728045 86 B(21,24,28) = 118.608483 -0.000013 -0.064310 118.544173 87 B(22,25,27) = 118.838520 0.000002 -0.011226 118.827294 88 B(22,25,29) = 122.909484 -0.000001 0.033119 122.942603 89 B(24,27,25) = 118.838600 0.000002 -0.011278 118.827322 90 B(24,27,30) = 122.909493 -0.000001 0.033110 122.942604 91 B(25,22,26) = 118.727609 -0.000001 0.000152 118.727761 92 B(25,27,30) = 118.251906 -0.000001 -0.021832 118.230075 93 B(25,29,31) = 121.645505 0.000015 0.064217 121.709722 94 B(25,29,32) = 118.427132 -0.000038 -0.207617 118.219515 95 B(27,24,28) = 118.727689 -0.000001 0.000094 118.727782 96 B(27,25,29) = 118.251996 -0.000001 -0.021893 118.230103 97 B(27,30,33) = 121.645503 0.000015 0.064208 121.709710 98 B(27,30,34) = 118.427108 -0.000038 -0.207590 118.219518 99 B(29,31,33) = 120.102514 -0.000014 -0.042336 120.060178 100 B(29,31,35) = 119.941066 0.000033 0.155034 120.096100 101 B(30,33,31) = 120.102576 -0.000014 -0.042364 120.060212 102 B(30,33,36) = 119.941015 0.000033 0.155069 120.096084 103 B(31,29,32) = 119.927363 0.000023 0.143400 120.070763 104 B(31,33,36) = 119.956409 -0.000018 -0.112705 119.843704 105 B(33,30,34) = 119.927389 0.000023 0.143382 120.070772 106 B(33,31,35) = 119.956420 -0.000018 -0.112697 119.843722 107 D(1,3,2,11) = 0.000000 0.000000 0.000000 0.000000 108 D(1,3,2,13) = 180.000000 -0.000000 0.000000 180.000000 109 D(1,4,5,6) = 180.000000 0.000000 0.000000 180.000000 110 D(1,4,5,11) = 0.000000 0.000000 0.000000 0.000000 111 D(2,3,1,4) = 0.000000 -0.000000 0.000000 0.000000 112 D(2,3,1,12) = 180.000000 -0.000000 0.000000 180.000000 113 D(2,11,5,4) = 0.000000 -0.000000 0.000000 0.000000 114 D(2,11,5,6) = 180.000000 -0.000000 0.000000 180.000000 115 D(2,11,10,9) = 180.000000 0.000000 0.000000 180.000000 116 D(2,11,10,18) = 0.000000 -0.000000 0.000000 0.000000 117 D(3,1,4,5) = 0.000000 0.000000 0.000000 0.000000 118 D(3,1,4,15) = 180.000000 0.000000 0.000000 180.000000 119 D(3,2,11,5) = 0.000000 0.000000 0.000000 0.000000 120 D(3,2,11,10) = 180.000000 -0.000000 0.000000 180.000000 121 D(4,1,3,14) = 180.000000 -0.000000 0.000000 180.000000 122 D(4,5,6,7) = 180.000000 -0.000000 0.000000 180.000000 123 D(4,5,6,16) = 0.000000 0.000000 0.000000 0.000000 124 D(4,5,11,10) = 180.000000 0.000000 0.000000 180.000000 125 D(5,4,1,12) = 180.000000 -0.000000 0.000000 180.000000 126 D(5,6,7,8) = 180.000000 0.000000 0.000000 180.000000 127 D(5,6,7,9) = 0.000000 0.000000 0.000000 0.000000 128 D(5,11,2,13) = 180.000000 0.000000 0.000000 180.000000 129 D(5,11,10,9) = 0.000000 -0.000000 0.000000 0.000000 130 D(5,11,10,18) = 180.000000 -0.000000 0.000000 180.000000 131 D(6,5,4,15) = 0.000000 -0.000000 0.000000 0.000000 132 D(6,5,11,10) = 0.000000 0.000000 0.000000 0.000000 133 D(6,7,8,17) = 0.000000 -0.000000 0.000000 0.000000 134 D(6,7,8,19) = 180.000000 0.000000 0.000000 180.000000 135 D(6,7,9,10) = 0.000000 -0.000000 0.000000 0.000000 136 D(6,7,9,20) = 180.000000 -0.000000 0.000000 180.000000 137 D(7,6,5,11) = 0.000000 -0.000000 0.000000 0.000000 138 D(7,8,19,21) = 0.000000 0.000000 0.000000 0.000000 139 D(7,8,19,22) = 180.000000 -0.000000 0.000000 180.000000 140 D(7,9,10,11) = 0.000000 0.000000 0.000000 0.000000 141 D(7,9,10,18) = 180.000000 0.000000 0.000000 180.000000 142 D(7,9,20,21) = 0.000000 -0.000000 0.000000 0.000000 143 D(7,9,20,23) = 180.000000 -0.000000 0.000000 180.000000 144 D(8,7,6,16) = 0.000000 -0.000000 0.000000 0.000000 145 D(8,7,9,10) = 180.000000 -0.000000 0.000000 180.000000 146 D(8,7,9,20) = 0.000000 0.000000 0.000000 0.000000 147 D(8,19,21,20) = 0.000000 -0.000000 0.000000 0.000000 148 D(8,19,21,24) = 180.000000 0.000000 0.000000 180.000000 149 D(8,19,22,25) = 180.000000 0.000000 0.000000 180.000000 150 D(8,19,22,26) = 0.000000 -0.000000 0.000000 0.000000 151 D(9,7,6,16) = 180.000000 -0.000000 0.000000 180.000000 152 D(9,7,8,17) = 180.000000 -0.000000 0.000000 180.000000 153 D(9,7,8,19) = 0.000000 -0.000000 0.000000 0.000000 154 D(9,20,21,19) = 0.000000 0.000000 0.000000 0.000000 155 D(9,20,21,24) = 180.000000 -0.000000 0.000000 180.000000 156 D(10,9,20,21) = 180.000000 0.000000 0.000000 180.000000 157 D(10,9,20,23) = 0.000000 0.000000 0.000000 0.000000 158 D(10,11,2,13) = 0.000000 0.000000 0.000000 0.000000 159 D(11,2,3,14) = 180.000000 -0.000000 0.000000 180.000000 160 D(11,5,4,15) = 180.000000 -0.000000 0.000000 180.000000 161 D(11,5,6,16) = 180.000000 0.000000 0.000000 180.000000 162 D(11,10,9,20) = 180.000000 -0.000000 0.000000 180.000000 163 D(12,1,3,14) = 0.000000 0.000000 0.000000 0.000000 164 D(12,1,4,15) = 0.000000 0.000000 0.000000 0.000000 165 D(13,2,3,14) = 0.000000 -0.000000 0.000000 0.000000 166 D(17,8,19,21) = 180.000000 0.000000 0.000000 180.000000 167 D(17,8,19,22) = 0.000000 -0.000000 0.000000 0.000000 168 D(18,10,9,20) = 0.000000 0.000000 0.000000 0.000000 169 D(19,21,20,23) = 180.000000 0.000000 0.000000 180.000000 170 D(19,21,24,27) = 0.000000 -0.000000 0.000000 0.000000 171 D(19,21,24,28) = 180.000000 0.000000 0.000000 180.000000 172 D(19,22,25,27) = 0.000000 0.000000 0.000000 0.000000 173 D(19,22,25,29) = 180.000000 -0.000000 0.000000 180.000000 174 D(20,21,19,22) = 180.000000 0.000000 0.000000 180.000000 175 D(20,21,24,27) = 180.000000 -0.000000 0.000000 180.000000 176 D(20,21,24,28) = 0.000000 0.000000 0.000000 0.000000 177 D(21,19,22,25) = 0.000000 -0.000000 0.000000 0.000000 178 D(21,19,22,26) = 180.000000 -0.000000 0.000000 180.000000 179 D(21,24,27,25) = 0.000000 0.000000 0.000000 0.000000 180 D(21,24,27,30) = 180.000000 0.000000 0.000000 180.000000 181 D(22,19,21,24) = 0.000000 0.000000 0.000000 0.000000 182 D(22,25,27,24) = 0.000000 -0.000000 0.000000 0.000000 183 D(22,25,27,30) = 180.000000 -0.000000 0.000000 180.000000 184 D(22,25,29,31) = 180.000000 0.000000 0.000000 180.000000 185 D(22,25,29,32) = 0.000000 -0.000000 0.000000 0.000000 186 D(23,20,21,24) = 0.000000 0.000000 0.000000 0.000000 187 D(24,27,25,29) = 180.000000 0.000000 0.000000 180.000000 188 D(24,27,30,33) = 180.000000 -0.000000 0.000000 180.000000 189 D(24,27,30,34) = 0.000000 0.000000 0.000000 0.000000 190 D(25,27,24,28) = 180.000000 -0.000000 0.000000 180.000000 191 D(25,27,30,33) = 0.000000 -0.000000 0.000000 0.000000 192 D(25,27,30,34) = 180.000000 0.000000 0.000000 180.000000 193 D(25,29,31,33) = 0.000000 -0.000000 0.000000 0.000000 194 D(25,29,31,35) = 180.000000 0.000000 0.000000 180.000000 195 D(26,22,25,27) = 180.000000 0.000000 0.000000 180.000000 196 D(26,22,25,29) = 0.000000 0.000000 0.000000 0.000000 197 D(27,25,29,31) = 0.000000 -0.000000 0.000000 0.000000 198 D(27,25,29,32) = 180.000000 -0.000000 0.000000 180.000000 199 D(27,30,33,31) = 0.000000 -0.000000 0.000000 0.000000 200 D(27,30,33,36) = 180.000000 0.000000 0.000000 180.000000 201 D(28,24,27,30) = 0.000000 -0.000000 0.000000 0.000000 202 D(29,25,27,30) = 0.000000 0.000000 0.000000 0.000000 203 D(29,31,33,30) = 0.000000 0.000000 0.000000 0.000000 204 D(29,31,33,36) = 180.000000 0.000000 0.000000 180.000000 205 D(30,33,31,35) = 180.000000 0.000000 0.000000 180.000000 206 D(31,33,30,34) = 180.000000 -0.000000 0.000000 180.000000 207 D(32,29,31,33) = 180.000000 0.000000 0.000000 180.000000 208 D(32,29,31,35) = 0.000000 0.000000 0.000000 0.000000 209 D(34,30,33,36) = 0.000000 -0.000000 0.000000 0.000000 210 D(35,31,33,36) = 0.000000 -0.000000 0.000000 0.000000 --------------------------------------------------------------------------- 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 -847.04154257 -8.40e-04 9.19e-04 2.33e-04 o 3.62e-03 1.06e-03 o ~ --------------------------------------------------------------------------------------------- Writing optimization data to binary file. Structure for next step: Cartesian Geometry (in Angstrom) C -1.3462255013 -1.0323890267 5.9514058253 C -1.9546134855 -2.4492685801 4.0861784388 C -1.9716509921 -2.1956851838 5.4395718944 C -0.7200600248 -0.1529944533 5.0965080477 C -0.6789298080 -0.3767445529 3.6910640589 C -0.0487364790 0.5012816258 2.7970553535 C -0.0108052169 0.2757008770 1.4088328256 C 0.6195419951 1.1523483256 0.5070179743 C -0.6560956854 -0.9245353041 0.8807446062 C -1.2858084026 -1.7996794646 1.7846640219 C -1.3187783523 -1.5668635979 3.1674278660 H -1.3617816304 -0.8358785840 7.0192660209 H -2.4344962787 -3.3419120093 3.6932201928 H -2.4644073760 -2.8867699993 6.1169022394 H -0.2400604470 0.7397491953 5.4890957207 H 0.4309310619 1.3938990442 3.1917660609 H 1.0995969667 2.0452528289 0.8998833518 H -1.7664821160 -2.6932968266 1.3934554178 C 0.6560956854 0.9245353041 -0.8807446062 C -0.6195419951 -1.1523483256 -0.5070179743 C 0.0108052169 -0.2757008770 -1.4088328256 C 1.2858084026 1.7996794646 -1.7846640219 H -1.0995969667 -2.0452528289 -0.8998833518 C 0.0487364790 -0.5012816258 -2.7970553535 C 1.3187783523 1.5668635979 -3.1674278660 H 1.7664821160 2.6932968266 -1.3934554178 C 0.6789298080 0.3767445529 -3.6910640589 H -0.4309310619 -1.3938990442 -3.1917660609 C 1.9546134855 2.4492685801 -4.0861784388 C 0.7200600248 0.1529944533 -5.0965080477 C 1.9716509921 2.1956851838 -5.4395718944 H 2.4344962787 3.3419120093 -3.6932201928 C 1.3462255013 1.0323890267 -5.9514058253 H 0.2400604470 -0.7397491953 -5.4890957207 H 2.4644073760 2.8867699993 -6.1169022394 H 1.3617816304 0.8358785840 -7.0192660209 -------------------------- OPTKING Finished Execution -------------------------- Structure for next step: Molecular point group: ci Full point group: Ci Geometry (in Angstrom), charge = -1, multiplicity = 2: C -1.346225506547 -1.032389030762 5.951405848647 C -1.954613493224 -2.449268589694 4.086178454889 C -1.971650999886 -2.195685192431 5.439571915823 C -0.720060027631 -0.152994453865 5.096508067683 C -0.678929810643 -0.376744554371 3.691064073438 C -0.048736479186 0.501281627762 2.797055364543 C -0.010805216917 0.275700878113 1.408832831137 C 0.619541997514 1.152348330121 0.507017976343 C -0.656095687952 -0.924535307703 0.880744609636 C -1.285808407640 -1.799679471625 1.784664028928 C -1.318778357496 -1.566863604054 3.167427878480 H -1.361781635776 -0.835878587285 7.019266048507 H -2.434496288253 -3.341912022467 3.693220207306 H -2.464407385684 -2.886770010676 6.116902263486 H -0.240060447906 0.739749198241 5.489095742291 H 0.430931063614 1.393899049633 3.191766073481 H 1.099596971017 2.045252836926 0.899883355362 H -1.766482122905 -2.693296837232 1.393455423272 C 0.656095687952 0.924535307703 -0.880744609636 C -0.619541997514 -1.152348330121 -0.507017976343 C 0.010805216917 -0.275700878113 -1.408832831137 C 1.285808407640 1.799679471625 -1.784664028928 H -1.099596971017 -2.045252836926 -0.899883355362 C 0.048736479186 -0.501281627762 -2.797055364543 C 1.318778357496 1.566863604054 -3.167427878480 H 1.766482122905 2.693296837232 -1.393455423272 C 0.678929810643 0.376744554371 -3.691064073438 H -0.430931063614 -1.393899049633 -3.191766073481 C 1.954613493224 2.449268589694 -4.086178454889 C 0.720060027631 0.152994453865 -5.096508067683 C 1.971650999886 2.195685192431 -5.439571915823 H 2.434496288253 3.341912022467 -3.693220207306 C 1.346225506547 1.032389030762 -5.951405848647 H 0.240060447906 -0.739749198241 -5.489095742291 H 2.464407385684 2.886770010676 -6.116902263486 H 1.361781635776 0.835878587285 -7.019266048507 Scratch directory: /scratch/jj1m21// gradient() will perform analytic gradient computation. *** tstart() called on red471.cluster.local *** at Fri Apr 29 16:38:31 2022 => Loading Basis Set <= Name: 6-311G(D,P) Role: ORBITAL Keyword: BASIS atoms 1-11, 19-22, 24-25, 27, 29-31, 33 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311g_d_p_.gbs atoms 12-18, 23, 26, 28, 32, 34-36 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311g_d_p_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 20 Threads, 76293 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: ci Full point group: Ci Geometry (in Angstrom), charge = -1, multiplicity = 2: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.346225506547 -1.032389030762 5.951405848647 12.000000000000 C -1.954613493224 -2.449268589694 4.086178454889 12.000000000000 C -1.971650999886 -2.195685192431 5.439571915823 12.000000000000 C -0.720060027631 -0.152994453865 5.096508067683 12.000000000000 C -0.678929810643 -0.376744554371 3.691064073438 12.000000000000 C -0.048736479186 0.501281627762 2.797055364543 12.000000000000 C -0.010805216917 0.275700878113 1.408832831137 12.000000000000 C 0.619541997514 1.152348330121 0.507017976343 12.000000000000 C -0.656095687952 -0.924535307703 0.880744609636 12.000000000000 C -1.285808407640 -1.799679471625 1.784664028928 12.000000000000 C -1.318778357496 -1.566863604054 3.167427878480 12.000000000000 H -1.361781635776 -0.835878587285 7.019266048507 1.007825032230 H -2.434496288253 -3.341912022467 3.693220207306 1.007825032230 H -2.464407385684 -2.886770010676 6.116902263486 1.007825032230 H -0.240060447906 0.739749198241 5.489095742291 1.007825032230 H 0.430931063614 1.393899049633 3.191766073481 1.007825032230 H 1.099596971017 2.045252836926 0.899883355362 1.007825032230 H -1.766482122905 -2.693296837232 1.393455423272 1.007825032230 C 0.656095687952 0.924535307703 -0.880744609636 12.000000000000 C -0.619541997514 -1.152348330121 -0.507017976343 12.000000000000 C 0.010805216917 -0.275700878113 -1.408832831137 12.000000000000 C 1.285808407640 1.799679471625 -1.784664028928 12.000000000000 H -1.099596971017 -2.045252836926 -0.899883355362 1.007825032230 C 0.048736479186 -0.501281627762 -2.797055364543 12.000000000000 C 1.318778357496 1.566863604054 -3.167427878480 12.000000000000 H 1.766482122905 2.693296837232 -1.393455423272 1.007825032230 C 0.678929810643 0.376744554371 -3.691064073438 12.000000000000 H -0.430931063614 -1.393899049633 -3.191766073481 1.007825032230 C 1.954613493224 2.449268589694 -4.086178454889 12.000000000000 C 0.720060027631 0.152994453865 -5.096508067683 12.000000000000 C 1.971650999886 2.195685192431 -5.439571915823 12.000000000000 H 2.434496288253 3.341912022467 -3.693220207306 1.007825032230 C 1.346225506547 1.032389030762 -5.951405848647 12.000000000000 H 0.240060447906 -0.739749198241 -5.489095742291 1.007825032230 H 2.464407385684 2.886770010676 -6.116902263486 1.007825032230 H 1.361781635776 0.835878587285 -7.019266048507 1.007825032230 Running in ci symmetry. Rotational constants: A = 0.04450 B = 0.00388 C = 0.00357 [cm^-1] Rotational constants: A = 1334.12604 B = 116.33998 C = 107.00851 [MHz] Nuclear repulsion = 1489.971119673142994 Charge = -1 Multiplicity = 2 Electrons = 147 Nalpha = 74 Nbeta = 73 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-311G(D,P) Blend: 6-311G(D,P) Number of shells: 232 Number of basis functions: 480 Number of Cartesian functions: 502 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.1.5 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => 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) (10.1021/j100096a001) 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 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 740544 Total Blocks = 5244 Max Points = 256 Max Functions = 305 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-311G(D,P) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-11, 19-22, 24-25, 27, 29-31, 33 entry C line 125 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 12-18, 23, 26, 28, 32, 34-36 entry H line 51 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G(D,P) Role: ORBITAL Keyword: BASIS atoms 1-11, 19-22, 24-25, 27, 29-31, 33 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311g_d_p_.gbs atoms 12-18, 23, 26, 28, 32, 34-36 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311g_d_p_.gbs Reading orbitals from file /scratch/jj1m21//stdout.default.32285.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 2.472 GiB; user supplied 51.749 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 20 Memory [MiB]: 52991 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 36.3845 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G(D,P) AUX) Blend: CC-PVTZ-JKFIT Number of shells: 690 Number of basis functions: 2158 Number of Cartesian functions: 2602 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 4.130 [GiB]. Minimum eigenvalue in the overlap matrix is 4.6723823123E-05. Reciprocal condition number of the overlap matrix is 6.6841002370E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- Ag 240 240 37 37 37 0 Au 240 240 37 36 36 1 ------------------------------------------------------- Total 480 480 74 73 73 1 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -847.04375339453236 -8.47044e+02 2.94536e-05 @DF-UKS iter 1: -847.04156449765924 2.18890e-03 6.21963e-06 DIIS @DF-UKS iter 2: -847.04155664456084 7.85310e-06 1.19543e-05 DIIS @DF-UKS iter 3: -847.04156717923843 -1.05347e-05 1.72074e-06 DIIS @DF-UKS iter 4: -847.04156735649121 -1.77253e-07 5.99123e-07 DIIS @DF-UKS iter 5: -847.04156737555604 -1.90648e-08 2.09675e-07 DIIS @DF-UKS iter 6: -847.04156737821631 -2.66027e-09 6.57873e-08 DIIS @DF-UKS iter 7: -847.04156737856783 -3.51520e-10 3.07491e-08 DIIS @DF-UKS iter 8: -847.04156737866197 -9.41327e-11 9.90816e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Nalpha = 74.0000793817 ; deviation = 7.938e-05 Nbeta = 73.0000586967 ; deviation = 5.870e-05 Ntotal = 147.0001380784 ; deviation = 1.381e-04 @Spin Contamination Metric: 1.397689405E-02 @S^2 Expected: 7.500000000E-01 @S^2 Observed: 7.639768941E-01 @S Expected: 5.000000000E-01 @S Observed: 5.000000000E-01 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Au -10.056271 1Ag -10.056270 2Au -10.055909 2Ag -10.055909 3Au -10.055486 3Ag -10.055486 4Au -10.055057 4Ag -10.055057 5Au -10.053964 5Ag -10.053964 6Ag -10.053942 6Au -10.053942 7Au -10.053810 7Ag -10.053797 8Au -10.053467 8Ag -10.053464 9Au -10.038807 9Ag -10.038806 10Au -10.038796 10Ag -10.038795 11Au -10.032524 11Ag -10.032514 12Ag -0.756814 12Au -0.747720 13Ag -0.724674 13Au -0.693970 14Au -0.661443 14Ag -0.654445 15Ag -0.651284 15Au -0.628566 16Au -0.613677 16Ag -0.598099 17Au -0.557505 17Ag -0.547244 18Au -0.498265 18Ag -0.494964 19Ag -0.478681 19Au -0.469645 20Ag -0.463320 20Au -0.451597 21Ag -0.398753 21Au -0.396883 22Ag -0.396051 23Ag -0.366678 22Au -0.358912 23Au -0.345949 24Ag -0.328009 24Au -0.326635 25Au -0.323789 25Ag -0.313438 26Au -0.303275 26Ag -0.296266 27Ag -0.288600 27Au -0.281549 28Au -0.281180 28Ag -0.277056 29Au -0.275970 29Ag -0.269099 30Au -0.254592 31Au -0.241538 32Au -0.239532 30Ag -0.228207 31Ag -0.211021 33Au -0.209622 32Ag -0.204879 33Ag -0.195884 34Ag -0.185155 34Au -0.169742 35Au -0.160600 35Ag -0.140568 36Ag -0.117858 36Au -0.101229 37Ag -0.052530 37Au -0.006786 Alpha Virtual: 38Ag 0.071159 38Au 0.102183 39Au 0.117606 39Ag 0.139002 40Ag 0.146197 40Au 0.146212 41Ag 0.146863 41Au 0.158049 42Au 0.161408 42Ag 0.165583 43Ag 0.178694 43Au 0.183105 44Au 0.185695 44Ag 0.198020 45Ag 0.198770 45Au 0.206139 46Au 0.213606 47Au 0.220836 46Ag 0.242424 47Ag 0.261376 48Ag 0.265048 48Au 0.290284 49Au 0.306781 49Ag 0.311875 50Ag 0.323928 51Ag 0.351330 50Au 0.351599 51Au 0.368599 52Au 0.370657 52Ag 0.379373 53Au 0.385588 53Ag 0.391057 54Ag 0.401427 54Au 0.407345 55Au 0.410962 55Ag 0.413362 56Au 0.420895 56Ag 0.426761 57Au 0.443184 57Ag 0.452172 58Ag 0.464283 58Au 0.483257 59Au 0.489491 60Au 0.492644 59Ag 0.496591 60Ag 0.497690 61Au 0.500848 61Ag 0.504775 62Ag 0.512515 62Au 0.514744 63Au 0.516489 64Au 0.519670 63Ag 0.523551 64Ag 0.528108 65Au 0.538370 65Ag 0.538649 66Au 0.538692 67Au 0.540595 66Ag 0.543303 67Ag 0.543335 68Ag 0.555229 69Ag 0.567002 68Au 0.568757 69Au 0.571722 70Ag 0.578166 70Au 0.580200 71Au 0.582594 71Ag 0.587530 72Au 0.595710 73Au 0.600205 72Ag 0.601800 74Au 0.603531 75Au 0.605357 73Ag 0.608151 74Ag 0.610163 75Ag 0.610968 76Au 0.627233 76Ag 0.636033 77Ag 0.637945 77Au 0.641116 78Au 0.653846 78Ag 0.655902 79Au 0.676166 79Ag 0.696113 80Ag 0.699617 80Au 0.705350 81Au 0.710300 81Ag 0.721318 82Ag 0.722779 82Au 0.725232 83Au 0.731658 84Au 0.738923 83Ag 0.740914 84Ag 0.742333 85Ag 0.743926 85Au 0.743943 86Ag 0.763375 87Ag 0.766825 86Au 0.776964 87Au 0.781142 88Ag 0.797827 89Ag 0.799643 88Au 0.800858 90Ag 0.824180 89Au 0.831714 91Ag 0.838957 92Ag 0.840393 90Au 0.842276 91Au 0.846353 92Au 0.880611 93Au 0.883419 93Ag 0.886127 94Ag 0.895695 95Ag 0.902701 96Ag 0.911633 94Au 0.916224 95Au 0.917678 97Ag 0.928567 96Au 0.929151 97Au 0.952377 98Ag 0.953548 99Ag 0.966095 98Au 0.969124 99Au 0.970811 100Ag 1.001900 100Au 1.017445 101Ag 1.022065 101Au 1.035179 102Au 1.046617 102Ag 1.053644 103Au 1.073191 104Au 1.079290 105Au 1.084291 103Ag 1.089184 104Ag 1.089896 106Au 1.090033 105Ag 1.115627 106Ag 1.127308 107Ag 1.136915 108Ag 1.151467 107Au 1.152835 109Ag 1.157301 108Au 1.163743 109Au 1.176645 110Ag 1.180585 111Ag 1.185343 110Au 1.187331 111Au 1.200195 112Au 1.200526 112Ag 1.200893 113Ag 1.209422 113Au 1.224729 114Ag 1.227233 114Au 1.246827 115Au 1.250216 115Ag 1.252969 116Ag 1.257438 116Au 1.269441 117Ag 1.281451 118Ag 1.302494 117Au 1.307546 118Au 1.319319 119Ag 1.335814 120Ag 1.357657 119Au 1.358251 120Au 1.398924 121Ag 1.399025 121Au 1.429627 122Ag 1.447973 122Au 1.458406 123Ag 1.466625 123Au 1.492717 124Ag 1.522619 124Au 1.528152 125Ag 1.528728 125Au 1.533114 126Au 1.553632 127Au 1.559426 126Ag 1.561735 127Ag 1.573530 128Ag 1.581947 128Au 1.587620 129Au 1.600524 129Ag 1.609897 130Ag 1.624711 130Au 1.628681 131Au 1.635831 132Au 1.636387 131Ag 1.646780 132Ag 1.657190 133Au 1.658596 133Ag 1.658631 134Ag 1.666203 134Au 1.667727 135Au 1.669318 136Au 1.691342 135Ag 1.701147 136Ag 1.708832 137Au 1.722451 138Au 1.728164 137Ag 1.741489 139Au 1.750022 138Ag 1.772246 139Ag 1.793698 140Au 1.809722 141Au 1.817214 140Ag 1.824540 142Au 1.830050 141Ag 1.835566 143Au 1.842625 142Ag 1.842974 143Ag 1.848458 144Ag 1.855124 144Au 1.859196 145Au 1.902984 146Au 1.911106 145Ag 1.917239 146Ag 1.918418 147Ag 1.925239 147Au 1.935701 148Ag 1.946559 148Au 1.946654 149Au 1.958718 149Ag 1.961061 150Au 1.970185 151Au 1.996080 150Ag 1.996601 151Ag 2.005414 152Ag 2.005826 152Au 2.010649 153Au 2.013628 153Ag 2.024879 154Au 2.035532 154Ag 2.039268 155Au 2.040053 155Ag 2.048174 156Ag 2.048922 157Ag 2.061350 156Au 2.062886 157Au 2.069427 158Au 2.077017 158Ag 2.099227 159Au 2.119538 160Au 2.123106 159Ag 2.131418 160Ag 2.141489 161Ag 2.154821 162Ag 2.178317 161Au 2.202950 162Au 2.208408 163Au 2.221090 164Au 2.222308 163Ag 2.243287 164Ag 2.264820 165Au 2.281868 165Ag 2.282313 166Au 2.295346 166Ag 2.324480 167Au 2.324607 168Au 2.342334 167Ag 2.354719 168Ag 2.361626 169Ag 2.364936 169Au 2.387895 170Ag 2.389765 170Au 2.399582 171Ag 2.405117 172Ag 2.413075 171Au 2.415767 172Au 2.446596 173Ag 2.484784 173Au 2.507789 174Au 2.519102 174Ag 2.523962 175Au 2.550056 175Ag 2.553451 176Au 2.583580 176Ag 2.587515 177Ag 2.593885 177Au 2.634789 178Au 2.650821 179Au 2.657770 178Ag 2.660563 179Ag 2.672767 180Au 2.688967 180Ag 2.704442 181Au 2.708378 182Au 2.715323 181Ag 2.717127 182Ag 2.720100 183Au 2.735329 183Ag 2.739626 184Ag 2.741037 185Ag 2.749470 184Au 2.756022 185Au 2.763725 186Ag 2.783409 187Ag 2.784674 188Ag 2.788615 186Au 2.790750 187Au 2.810721 188Au 2.813476 189Au 2.813909 189Ag 2.820618 190Au 2.821675 191Au 2.823556 190Ag 2.825966 191Ag 2.831498 192Au 2.852994 192Ag 2.868334 193Au 2.875425 194Au 2.885175 193Ag 2.888688 194Ag 2.897911 195Ag 2.904997 195Au 2.914315 196Ag 2.918822 197Ag 2.937826 196Au 2.944997 197Au 2.985579 198Au 2.991162 199Au 2.996322 198Ag 2.998789 200Au 3.035339 199Ag 3.049779 201Au 3.051435 200Ag 3.056639 201Ag 3.067135 202Au 3.077009 202Ag 3.123039 203Ag 3.126431 203Au 3.157811 204Ag 3.186355 205Ag 3.200419 204Au 3.205149 206Ag 3.289446 205Au 3.290588 206Au 3.292268 207Au 3.302277 207Ag 3.327111 208Au 3.365866 208Ag 3.430145 209Au 3.433776 209Ag 3.442207 210Ag 3.478192 211Ag 3.488460 210Au 3.489194 211Au 3.494102 212Ag 3.500670 212Au 3.511582 213Ag 3.532438 213Au 3.558363 214Ag 3.560751 215Ag 3.588820 214Au 3.591368 216Ag 3.626649 215Au 3.651000 216Au 3.692276 217Ag 3.712851 217Au 3.745155 218Ag 3.752321 219Ag 3.761022 218Au 3.765528 219Au 3.787193 220Au 3.803985 220Ag 3.805570 221Au 4.128400 221Ag 4.128940 222Au 4.137164 222Ag 4.140611 223Au 4.279262 223Ag 4.282560 224Ag 4.300149 224Au 4.334728 225Ag 4.350153 225Au 4.352447 226Au 4.384610 226Ag 4.516716 227Au 4.754724 227Ag 4.923128 228Au 4.931321 228Ag 4.932498 229Au 4.952757 229Ag 4.955018 230Ag 23.526342 230Au 23.667184 231Ag 23.819132 231Au 23.906627 232Au 23.943152 232Ag 23.955428 233Au 24.003434 233Ag 24.040231 234Ag 24.044228 234Au 24.083150 235Ag 24.106557 235Au 24.111694 236Ag 24.198949 236Au 24.220054 237Ag 24.223518 237Au 24.234826 238Ag 24.235781 238Au 24.235900 239Ag 24.254948 239Au 24.266704 240Au 24.304120 240Ag 24.304446 Beta Occupied: 1Au -10.056454 1Ag -10.056452 2Au -10.056090 2Ag -10.056090 3Au -10.055091 3Ag -10.055090 4Au -10.054658 4Ag -10.054658 5Au -10.054545 5Ag -10.054530 6Au -10.054199 6Ag -10.054197 7Au -10.053232 7Ag -10.053232 8Ag -10.053223 8Au -10.053223 9Au -10.036682 9Ag -10.036681 10Au -10.036671 10Ag -10.036669 11Au -10.029730 11Ag -10.029718 12Ag -0.754969 12Au -0.746034 13Ag -0.722907 13Au -0.692166 14Au -0.658005 14Ag -0.652374 15Ag -0.648800 15Au -0.625793 16Au -0.613197 16Ag -0.595306 17Au -0.553836 17Ag -0.542925 18Au -0.496502 18Ag -0.494691 19Ag -0.476927 19Au -0.467762 20Ag -0.460955 20Au -0.448740 21Ag -0.397991 21Au -0.395993 22Ag -0.394505 23Ag -0.365369 22Au -0.357988 23Au -0.344704 24Ag -0.327151 24Au -0.325508 25Au -0.323378 25Ag -0.312516 26Au -0.302405 26Ag -0.295354 27Ag -0.287382 27Au -0.279499 28Au -0.276630 28Ag -0.275758 29Au -0.274966 29Ag -0.264611 30Au -0.253951 31Au -0.238538 32Au -0.236534 30Ag -0.227657 31Ag -0.209614 33Au -0.209146 32Ag -0.199342 33Ag -0.195449 34Ag -0.176081 34Au -0.162924 35Au -0.154016 35Ag -0.132598 36Ag -0.115892 36Au -0.091758 37Ag -0.035893 Beta Virtual: 37Au 0.037022 38Ag 0.083960 38Au 0.100864 39Au 0.127754 39Ag 0.146396 40Au 0.146408 40Ag 0.146825 41Ag 0.155658 41Au 0.158538 42Ag 0.165905 42Au 0.170459 43Ag 0.179413 43Au 0.183508 44Au 0.186260 44Ag 0.198412 45Ag 0.199311 45Au 0.210345 46Au 0.214027 47Au 0.221537 46Ag 0.242862 47Ag 0.262845 48Ag 0.269328 48Au 0.291086 49Au 0.310187 49Ag 0.311564 50Ag 0.326064 50Au 0.351944 51Ag 0.353039 51Au 0.368733 52Au 0.371250 52Ag 0.379460 53Au 0.386702 53Ag 0.391796 54Ag 0.401248 54Au 0.407143 55Au 0.411240 55Ag 0.413988 56Au 0.423211 56Ag 0.429196 57Au 0.444791 57Ag 0.454862 58Ag 0.465115 58Au 0.483856 59Au 0.493474 60Au 0.494306 59Ag 0.499181 60Ag 0.500764 61Au 0.505338 61Ag 0.506595 62Ag 0.514680 62Au 0.518221 63Au 0.518274 64Au 0.523485 63Ag 0.524605 64Ag 0.537097 65Au 0.540208 65Ag 0.542503 66Au 0.542932 67Au 0.543357 66Ag 0.543576 67Ag 0.545273 68Ag 0.556161 68Au 0.569662 69Ag 0.571948 69Au 0.575868 70Ag 0.580002 70Au 0.581908 71Au 0.583070 71Ag 0.588444 72Au 0.596740 72Ag 0.602304 73Au 0.604059 74Au 0.604555 75Au 0.609348 73Ag 0.611112 74Ag 0.612454 75Ag 0.612495 76Au 0.627239 76Ag 0.638748 77Ag 0.639587 77Au 0.642574 78Ag 0.658527 78Au 0.659090 79Au 0.678079 79Ag 0.696612 80Ag 0.701255 80Au 0.706487 81Au 0.711036 81Ag 0.722594 82Au 0.725835 82Ag 0.727947 83Au 0.735571 84Au 0.739972 83Ag 0.741666 84Ag 0.743253 85Au 0.744567 85Ag 0.744669 86Ag 0.764019 87Ag 0.768414 86Au 0.777050 87Au 0.782357 88Ag 0.798353 89Ag 0.801309 88Au 0.803363 90Ag 0.825162 89Au 0.832608 91Ag 0.840028 92Ag 0.841666 90Au 0.842918 91Au 0.847193 92Au 0.881624 93Au 0.885612 93Ag 0.886913 94Ag 0.898462 95Ag 0.903154 96Ag 0.913119 94Au 0.917089 95Au 0.918645 97Ag 0.929593 96Au 0.930556 97Au 0.953933 98Ag 0.954454 99Ag 0.967499 98Au 0.969998 99Au 0.972475 100Ag 1.003163 100Au 1.018824 101Ag 1.023213 101Au 1.036477 102Au 1.046654 102Ag 1.056263 103Au 1.076991 104Au 1.081618 105Au 1.086720 103Ag 1.090058 104Ag 1.090775 106Au 1.090986 105Ag 1.117485 106Ag 1.128421 107Ag 1.138832 108Ag 1.153101 107Au 1.155860 109Ag 1.158723 108Au 1.164995 109Au 1.179058 110Ag 1.183961 111Ag 1.189566 110Au 1.190546 111Au 1.200960 112Au 1.201471 112Ag 1.205107 113Ag 1.211837 113Au 1.228241 114Ag 1.229597 114Au 1.249026 115Au 1.251455 115Ag 1.255914 116Ag 1.257480 116Au 1.273552 117Ag 1.283342 118Ag 1.302879 117Au 1.308894 118Au 1.319774 119Ag 1.337620 120Ag 1.359154 119Au 1.359349 120Au 1.400362 121Ag 1.400575 121Au 1.431198 122Ag 1.449499 122Au 1.460321 123Ag 1.468458 123Au 1.493445 124Ag 1.524090 124Au 1.528553 125Ag 1.529657 125Au 1.534287 126Au 1.554492 127Au 1.562317 126Ag 1.566376 127Ag 1.574356 128Ag 1.582394 128Au 1.588746 129Au 1.603859 129Ag 1.611864 130Ag 1.628166 130Au 1.632474 131Au 1.636222 132Au 1.638492 131Ag 1.648841 133Au 1.659801 132Ag 1.659809 133Ag 1.660571 134Ag 1.667346 134Au 1.670959 135Au 1.672916 136Au 1.693773 135Ag 1.702334 136Ag 1.710290 137Au 1.723211 138Au 1.729878 137Ag 1.742010 139Au 1.750988 138Ag 1.774445 139Ag 1.793909 140Au 1.810662 141Au 1.818010 140Ag 1.826720 142Au 1.831182 141Ag 1.836756 143Au 1.843559 142Ag 1.843887 143Ag 1.851475 144Ag 1.855925 144Au 1.860796 145Au 1.904966 146Au 1.911475 145Ag 1.919832 146Ag 1.921803 147Ag 1.926183 147Au 1.935942 148Ag 1.951480 148Au 1.951646 149Au 1.960524 149Ag 1.963062 150Au 1.971615 150Ag 1.998129 151Au 1.999453 151Ag 2.006345 152Ag 2.009554 152Au 2.011628 153Au 2.020808 153Ag 2.025410 154Au 2.035663 154Ag 2.040266 155Au 2.041444 155Ag 2.049939 156Ag 2.051940 157Ag 2.063402 156Au 2.063656 157Au 2.070593 158Au 2.081016 158Ag 2.102067 159Au 2.119787 160Au 2.125808 159Ag 2.131831 160Ag 2.141464 161Ag 2.158426 162Ag 2.178659 161Au 2.203771 162Au 2.208552 163Au 2.222448 164Au 2.224640 163Ag 2.246223 164Ag 2.268895 165Ag 2.282635 165Au 2.287323 166Au 2.297986 167Au 2.324587 166Ag 2.325237 168Au 2.343709 167Ag 2.355482 168Ag 2.361328 169Ag 2.368417 169Au 2.389206 170Ag 2.391125 170Au 2.402145 171Ag 2.404830 172Ag 2.414478 171Au 2.416610 172Au 2.447256 173Ag 2.487515 173Au 2.508014 174Au 2.521376 174Ag 2.524094 175Au 2.551765 175Ag 2.554672 176Au 2.586990 176Ag 2.591034 177Ag 2.597413 177Au 2.636460 178Au 2.653807 179Au 2.658760 178Ag 2.663435 179Ag 2.673398 180Au 2.692392 180Ag 2.704901 181Au 2.709061 182Au 2.715547 181Ag 2.718050 182Ag 2.720608 183Au 2.736078 183Ag 2.741897 184Ag 2.743726 185Ag 2.749748 184Au 2.756328 185Au 2.764122 186Ag 2.783682 187Ag 2.785579 188Ag 2.789196 186Au 2.791276 187Au 2.811332 188Au 2.819158 189Au 2.819629 190Au 2.822239 191Au 2.824142 189Ag 2.825964 190Ag 2.826675 191Ag 2.840231 192Au 2.853929 192Ag 2.869055 193Au 2.879661 194Au 2.886557 193Ag 2.889187 194Ag 2.898841 195Ag 2.906830 195Au 2.914535 196Ag 2.919302 197Ag 2.941551 196Au 2.950193 197Au 2.991189 198Au 2.992114 199Au 2.997077 198Ag 3.001590 200Au 3.035889 199Ag 3.053732 201Au 3.056626 200Ag 3.057318 201Ag 3.068181 202Au 3.077839 202Ag 3.126983 203Ag 3.129731 203Au 3.160615 204Ag 3.188343 205Ag 3.201381 204Au 3.206796 206Ag 3.289874 205Au 3.290846 206Au 3.292524 207Au 3.303050 207Ag 3.327576 208Au 3.366600 208Ag 3.430768 209Au 3.434513 209Ag 3.443216 210Ag 3.478381 211Ag 3.489613 210Au 3.489892 211Au 3.495070 212Ag 3.501290 212Au 3.512270 213Ag 3.533524 213Au 3.559255 214Ag 3.561431 215Ag 3.589367 214Au 3.591888 216Ag 3.627556 215Au 3.651961 216Au 3.692837 217Ag 3.713915 217Au 3.747511 218Ag 3.753184 219Ag 3.763348 218Au 3.766008 219Au 3.788954 220Au 3.806504 220Ag 3.808080 221Au 4.129639 221Ag 4.130198 222Au 4.138226 222Ag 4.141682 223Au 4.280130 223Ag 4.283765 224Ag 4.303055 224Au 4.336291 225Ag 4.352361 225Au 4.355537 226Au 4.386892 226Ag 4.518895 227Au 4.757347 227Ag 4.924066 228Au 4.932753 228Ag 4.934078 229Au 4.954084 229Ag 4.956956 230Ag 23.526996 230Au 23.667766 231Ag 23.819763 231Au 23.907281 232Au 23.943737 232Ag 23.956027 233Au 24.004011 233Ag 24.040771 234Ag 24.044739 234Au 24.083768 235Ag 24.106286 235Au 24.111276 236Ag 24.201013 236Au 24.221464 237Ag 24.224932 237Au 24.235485 238Ag 24.236474 238Au 24.238025 239Ag 24.256332 239Au 24.268149 240Au 24.304713 240Ag 24.305040 Final Occupation by Irrep: Ag Au DOCC [ 37, 36 ] SOCC [ 0, 1 ] @DF-UKS Final Energy: -847.04156737866197 => Energetics <= Nuclear Repulsion Energy = 1489.9711196731429936 One-Electron Energy = -4120.7035606045546956 Two-Electron Energy = 1884.9492228377212086 DFT Exchange-Correlation Energy = -101.2583492849719704 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -847.0415673786621937 UHF NO Occupations: HONO-2 : 36 Ag 1.9981261 HONO-1 : 37 Ag 1.9975673 HONO-0 : 37 Au 1.0000000 LUNO+0 : 38 Ag 0.0024327 LUNO+1 : 39 Ag 0.0018739 LUNO+2 : 38 Au 0.0008417 LUNO+3 : 39 Au 0.0005896 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: -0.0000 Y: 0.0000 Z: -0.0000 Electronic Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: 0.0000 Dipole Moment: [e a0] X: -0.0000 Y: 0.0000 Z: -0.0000 Total: 0.0000 Dipole Moment: [D] X: -0.0000 Y: 0.0000 Z: -0.0000 Total: 0.0000 *** tstop() called on red471.cluster.local at Fri Apr 29 16:40:50 2022 Module time: user time = 2519.06 seconds = 41.98 minutes system time = 227.05 seconds = 3.78 minutes total time = 139 seconds = 2.32 minutes Total time: user time = 15480.92 seconds = 258.02 minutes system time = 1250.80 seconds = 20.85 minutes total time = 875 seconds = 14.58 minutes *** tstart() called on red471.cluster.local *** at Fri Apr 29 16:40:50 2022 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: ci Full point group: Ci Geometry (in Angstrom), charge = -1, multiplicity = 2: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.346225506547 -1.032389030762 5.951405848647 12.000000000000 C -1.954613493224 -2.449268589694 4.086178454889 12.000000000000 C -1.971650999886 -2.195685192431 5.439571915823 12.000000000000 C -0.720060027631 -0.152994453865 5.096508067683 12.000000000000 C -0.678929810643 -0.376744554371 3.691064073438 12.000000000000 C -0.048736479186 0.501281627762 2.797055364543 12.000000000000 C -0.010805216917 0.275700878113 1.408832831137 12.000000000000 C 0.619541997514 1.152348330121 0.507017976343 12.000000000000 C -0.656095687952 -0.924535307703 0.880744609636 12.000000000000 C -1.285808407640 -1.799679471625 1.784664028928 12.000000000000 C -1.318778357496 -1.566863604054 3.167427878480 12.000000000000 H -1.361781635776 -0.835878587285 7.019266048507 1.007825032230 H -2.434496288253 -3.341912022467 3.693220207306 1.007825032230 H -2.464407385684 -2.886770010676 6.116902263486 1.007825032230 H -0.240060447906 0.739749198241 5.489095742291 1.007825032230 H 0.430931063614 1.393899049633 3.191766073481 1.007825032230 H 1.099596971017 2.045252836926 0.899883355362 1.007825032230 H -1.766482122905 -2.693296837232 1.393455423272 1.007825032230 C 0.656095687952 0.924535307703 -0.880744609636 12.000000000000 C -0.619541997514 -1.152348330121 -0.507017976343 12.000000000000 C 0.010805216917 -0.275700878113 -1.408832831137 12.000000000000 C 1.285808407640 1.799679471625 -1.784664028928 12.000000000000 H -1.099596971017 -2.045252836926 -0.899883355362 1.007825032230 C 0.048736479186 -0.501281627762 -2.797055364543 12.000000000000 C 1.318778357496 1.566863604054 -3.167427878480 12.000000000000 H 1.766482122905 2.693296837232 -1.393455423272 1.007825032230 C 0.678929810643 0.376744554371 -3.691064073438 12.000000000000 H -0.430931063614 -1.393899049633 -3.191766073481 1.007825032230 C 1.954613493224 2.449268589694 -4.086178454889 12.000000000000 C 0.720060027631 0.152994453865 -5.096508067683 12.000000000000 C 1.971650999886 2.195685192431 -5.439571915823 12.000000000000 H 2.434496288253 3.341912022467 -3.693220207306 1.007825032230 C 1.346225506547 1.032389030762 -5.951405848647 12.000000000000 H 0.240060447906 -0.739749198241 -5.489095742291 1.007825032230 H 2.464407385684 2.886770010676 -6.116902263486 1.007825032230 H 1.361781635776 0.835878587285 -7.019266048507 1.007825032230 Nuclear repulsion = 1489.971119673142994 ==> Basis Set <== Basis Set: 6-311G(D,P) Blend: 6-311G(D,P) Number of shells: 232 Number of basis functions: 480 Number of Cartesian functions: 502 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 20 Integrals threads: 20 Memory [MiB]: 57220 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G(D,P) AUX) Blend: CC-PVTZ-JKFIT Number of shells: 690 Number of basis functions: 2158 Number of Cartesian functions: 2602 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => LibXC <= Version 5.1.5 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => 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) (10.1021/j100096a001) 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 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 740544 Total Blocks = 5244 Max Points = 256 Max Functions = 305 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000141048094 -0.000236138776 0.000009202700 2 0.000051031178 0.000061010611 -0.000123957043 3 0.000082407632 0.000178969771 0.000192196974 4 0.000026545278 0.000015202107 -0.000143781043 5 0.000070710727 0.000138769762 0.000094606821 6 0.000005768023 -0.000021108562 -0.000154211535 7 -0.000048444001 -0.000069194347 0.000066536972 8 0.000043348778 0.000081075953 0.000035918287 9 -0.000001753200 0.000020234038 0.000106102993 10 0.000068736824 0.000094498187 -0.000103497151 11 -0.000088210856 -0.000155762340 -0.000034730431 12 0.000039837292 0.000070774468 0.000017321989 13 -0.000010969545 -0.000010349528 0.000040896979 14 -0.000032523734 -0.000063820077 -0.000041968217 15 -0.000012249145 -0.000012690605 0.000039856423 16 -0.000017359022 -0.000025056237 0.000023090026 17 -0.000019929134 -0.000037003314 -0.000016322034 18 0.000000170931 0.000007655203 0.000037488082 19 0.000001753200 -0.000020234038 -0.000106102993 20 -0.000043348778 -0.000081075953 -0.000035918287 21 0.000048444001 0.000069194347 -0.000066536972 22 -0.000068736824 -0.000094498187 0.000103497151 23 0.000019929134 0.000037003314 0.000016322034 24 -0.000005768023 0.000021108562 0.000154211535 25 0.000088210856 0.000155762340 0.000034730431 26 -0.000000170931 -0.000007655203 -0.000037488082 27 -0.000070710727 -0.000138769762 -0.000094606821 28 0.000017359022 0.000025056237 -0.000023090026 29 -0.000051031178 -0.000061010611 0.000123957043 30 -0.000026545278 -0.000015202107 0.000143781043 31 -0.000082407632 -0.000178969771 -0.000192196974 32 0.000010969545 0.000010349528 -0.000040896979 33 0.000141048094 0.000236138776 -0.000009202700 34 0.000012249145 0.000012690605 -0.000039856423 35 0.000032523734 0.000063820077 0.000041968217 36 -0.000039837292 -0.000070774468 -0.000017321989 *** tstop() called on red471.cluster.local at Fri Apr 29 16:41:33 2022 Module time: user time = 646.72 seconds = 10.78 minutes system time = 18.30 seconds = 0.30 minutes total time = 43 seconds = 0.72 minutes Total time: user time = 16127.68 seconds = 268.79 minutes system time = 1269.10 seconds = 21.15 minutes total time = 918 seconds = 15.30 minutes ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Previous internal coordinate definitions found. ---Fragment 1 Geometry and Gradient--- C -2.5439975105 -1.9509325231 11.2465271154 C -3.6936841833 -4.6284468422 7.7217581795 C -3.7258804048 -4.1492436714 10.2793011606 C -1.3607162461 -0.2891176165 9.6310044441 C -1.2829914005 -0.7119440270 6.9751002103 C -0.0920985980 0.9472849882 5.2856685967 C -0.0204189007 0.5209991522 2.6623082074 C 1.1707646985 2.1776227451 0.9581251160 C -1.2398411623 -1.7471185249 1.6643660987 C -2.4298257403 -3.4009013150 3.3725262406 C -2.4921299158 -2.9609430876 5.9855712125 H -2.5733943343 -1.5795816041 13.2644904334 H -4.6005312382 -6.3152984578 6.9791747128 H -4.6570550205 -5.4552047074 11.5592700142 H -0.4536485001 1.3979233862 10.3728876293 H 0.8143416892 2.6340874503 6.0315637354 H 2.0779371236 3.8649677191 1.7005330865 H -3.3381674178 -5.0895933969 2.6332491180 C 1.2398411623 1.7471185249 -1.6643660987 C -1.1707646985 -2.1776227451 -0.9581251160 C 0.0204189007 -0.5209991522 -2.6623082074 C 2.4298257403 3.4009013150 -3.3725262406 H -2.0779371236 -3.8649677191 -1.7005330865 C 0.0920985980 -0.9472849882 -5.2856685967 C 2.4921299158 2.9609430876 -5.9855712125 H 3.3381674178 5.0895933969 -2.6332491180 C 1.2829914005 0.7119440270 -6.9751002103 H -0.8143416892 -2.6340874503 -6.0315637354 C 3.6936841833 4.6284468422 -7.7217581795 C 1.3607162461 0.2891176165 -9.6310044441 C 3.7258804048 4.1492436714 -10.2793011606 H 4.6005312382 6.3152984578 -6.9791747128 C 2.5439975105 1.9509325231 -11.2465271154 H 0.4536485001 -1.3979233862 -10.3728876293 H 4.6570550205 5.4552047074 -11.5592700142 H 2.5733943343 1.5795816041 -13.2644904334 -0.0001410481 -0.0002361388 0.0000092027 0.0000510312 0.0000610106 -0.0001239570 0.0000824076 0.0001789698 0.0001921970 0.0000265453 0.0000152021 -0.0001437810 0.0000707107 0.0001387698 0.0000946068 0.0000057680 -0.0000211086 -0.0001542115 -0.0000484440 -0.0000691943 0.0000665370 0.0000433488 0.0000810760 0.0000359183 -0.0000017532 0.0000202340 0.0001061030 0.0000687368 0.0000944982 -0.0001034972 -0.0000882109 -0.0001557623 -0.0000347304 0.0000398373 0.0000707745 0.0000173220 -0.0000109695 -0.0000103495 0.0000408970 -0.0000325237 -0.0000638201 -0.0000419682 -0.0000122491 -0.0000126906 0.0000398564 -0.0000173590 -0.0000250562 0.0000230900 -0.0000199291 -0.0000370033 -0.0000163220 0.0000001709 0.0000076552 0.0000374881 0.0000017532 -0.0000202340 -0.0001061030 -0.0000433488 -0.0000810760 -0.0000359183 0.0000484440 0.0000691943 -0.0000665370 -0.0000687368 -0.0000944982 0.0001034972 0.0000199291 0.0000370033 0.0000163220 -0.0000057680 0.0000211086 0.0001542115 0.0000882109 0.0001557623 0.0000347304 -0.0000001709 -0.0000076552 -0.0000374881 -0.0000707107 -0.0001387698 -0.0000946068 0.0000173590 0.0000250562 -0.0000230900 -0.0000510312 -0.0000610106 0.0001239570 -0.0000265453 -0.0000152021 0.0001437810 -0.0000824076 -0.0001789698 -0.0001921970 0.0000109695 0.0000103495 -0.0000408970 0.0001410481 0.0002361388 -0.0000092027 0.0000122491 0.0000126906 -0.0000398564 0.0000325237 0.0000638201 0.0000419682 -0.0000398373 -0.0000707745 -0.0000173220 ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,3) = 2.676742 1.416471 R(1,4) = 2.602248 1.377051 R(1,12) = 2.052058 1.085902 R(2,3) = 2.602249 1.377051 R(2,11) = 2.690473 1.423737 R(2,13) = 2.054086 1.086976 R(3,14) = 2.052058 1.085902 R(4,5) = 2.690474 1.423738 R(4,15) = 2.054086 1.086976 R(5,6) = 2.650556 1.402614 R(5,11) = 2.738463 1.449132 R(6,7) = 2.658736 1.406943 R(6,16) = 2.055066 1.087494 R(7,8) = 2.658488 1.406811 R(7,9) = 2.761745 1.461453 R(8,17) = 2.054572 1.087232 R(8,19) = 2.658489 1.406812 R(9,10) = 2.658735 1.406942 R(9,20) = 2.658489 1.406812 R(10,11) = 2.650556 1.402614 R(10,18) = 2.055066 1.087494 R(19,21) = 2.761745 1.461453 R(19,22) = 2.658735 1.406942 R(20,21) = 2.658488 1.406811 R(20,23) = 2.054572 1.087232 R(21,24) = 2.658736 1.406943 R(22,25) = 2.650556 1.402614 R(22,26) = 2.055066 1.087494 R(24,27) = 2.650556 1.402614 R(24,28) = 2.055066 1.087494 R(25,27) = 2.738463 1.449132 R(25,29) = 2.690473 1.423737 R(27,30) = 2.690474 1.423738 R(29,31) = 2.602249 1.377051 R(29,32) = 2.054086 1.086976 R(30,33) = 2.602248 1.377051 R(30,34) = 2.054086 1.086976 R(31,33) = 2.676742 1.416471 R(31,35) = 2.052058 1.085902 R(33,36) = 2.052058 1.085902 B(1,3,2) = 2.095445 120.060178 B(1,3,14) = 2.091668 119.843722 B(1,4,5) = 2.124235 121.709710 B(1,4,15) = 2.095630 120.070772 B(2,3,14) = 2.096072 120.096100 B(2,11,5) = 2.063505 118.230103 B(2,11,10) = 2.145753 122.942603 B(3,1,4) = 2.095446 120.060212 B(3,1,12) = 2.091667 119.843704 B(3,2,11) = 2.124235 121.709722 B(3,2,13) = 2.095630 120.070763 B(4,1,12) = 2.096072 120.096084 B(4,5,6) = 2.145753 122.942604 B(4,5,11) = 2.063504 118.230075 B(5,4,15) = 2.063320 118.219518 B(5,6,7) = 2.142008 122.728045 B(5,6,16) = 2.072191 118.727782 B(5,11,10) = 2.073928 118.827294 B(6,5,11) = 2.073928 118.827322 B(6,7,8) = 2.146797 123.002389 B(6,7,9) = 2.067249 118.444628 B(7,6,16) = 2.068986 118.544173 B(7,8,17) = 2.069140 118.552988 B(7,8,19) = 2.144906 122.894061 B(7,9,10) = 2.067249 118.444661 B(7,9,20) = 2.069139 118.552956 B(8,7,9) = 2.069140 118.552983 B(8,19,21) = 2.069139 118.552956 B(8,19,22) = 2.146797 123.002384 B(9,10,11) = 2.142009 122.728050 B(9,10,18) = 2.068986 118.544189 B(9,20,21) = 2.144906 122.894061 B(9,20,23) = 2.069139 118.552951 B(10,9,20) = 2.146797 123.002384 B(11,2,13) = 2.063320 118.219515 B(11,10,18) = 2.072190 118.727761 B(17,8,19) = 2.069139 118.552951 B(19,21,20) = 2.069140 118.552983 B(19,21,24) = 2.067249 118.444628 B(19,22,25) = 2.142009 122.728050 B(19,22,26) = 2.068986 118.544189 B(20,21,24) = 2.146797 123.002389 B(21,19,22) = 2.067249 118.444661 B(21,20,23) = 2.069140 118.552988 B(21,24,27) = 2.142008 122.728045 B(21,24,28) = 2.068986 118.544173 B(22,25,27) = 2.073928 118.827294 B(22,25,29) = 2.145753 122.942603 B(24,27,25) = 2.073928 118.827322 B(24,27,30) = 2.145753 122.942604 B(25,22,26) = 2.072190 118.727761 B(25,27,30) = 2.063504 118.230075 B(25,29,31) = 2.124235 121.709722 B(25,29,32) = 2.063320 118.219515 B(27,24,28) = 2.072191 118.727782 B(27,25,29) = 2.063505 118.230103 B(27,30,33) = 2.124235 121.709710 B(27,30,34) = 2.063320 118.219518 B(29,31,33) = 2.095445 120.060178 B(29,31,35) = 2.096072 120.096100 B(30,33,31) = 2.095446 120.060212 B(30,33,36) = 2.096072 120.096084 B(31,29,32) = 2.095630 120.070763 B(31,33,36) = 2.091667 119.843704 B(33,30,34) = 2.095630 120.070772 B(33,31,35) = 2.091668 119.843722 D(1,3,2,11) = 0.000000 0.000000 D(1,3,2,13) = 3.141593 180.000000 D(1,4,5,6) = 3.141593 180.000000 D(1,4,5,11) = 0.000000 0.000000 D(2,3,1,4) = -0.000000 -0.000000 D(2,3,1,12) = 3.141593 180.000000 D(2,11,5,4) = -0.000000 -0.000000 D(2,11,5,6) = 3.141593 180.000000 D(2,11,10,9) = 3.141593 180.000000 D(2,11,10,18) = -0.000000 -0.000000 D(3,1,4,5) = -0.000000 -0.000000 D(3,1,4,15) = 3.141593 180.000000 D(3,2,11,5) = -0.000000 -0.000000 D(3,2,11,10) = 3.141593 180.000000 D(4,1,3,14) = 3.141593 180.000000 D(4,5,6,7) = 3.141593 180.000000 D(4,5,6,16) = 0.000000 0.000000 D(4,5,11,10) = 3.141593 180.000000 D(5,4,1,12) = 3.141593 180.000000 D(5,6,7,8) = 3.141593 180.000000 D(5,6,7,9) = 0.000000 0.000000 D(5,11,2,13) = 3.141593 180.000000 D(5,11,10,9) = -0.000000 -0.000000 D(5,11,10,18) = 3.141593 180.000000 D(6,5,4,15) = -0.000000 -0.000000 D(6,5,11,10) = 0.000000 0.000000 D(6,7,8,17) = 0.000000 0.000000 D(6,7,8,19) = 3.141593 180.000000 D(6,7,9,10) = -0.000000 -0.000000 D(6,7,9,20) = 3.141593 180.000000 D(7,6,5,11) = -0.000000 -0.000000 D(7,8,19,21) = 0.000000 0.000000 D(7,8,19,22) = 3.141593 180.000000 D(7,9,10,11) = 0.000000 0.000000 D(7,9,10,18) = 3.141593 180.000000 D(7,9,20,21) = -0.000000 -0.000000 D(7,9,20,23) = 3.141593 180.000000 D(8,7,6,16) = -0.000000 -0.000000 D(8,7,9,10) = 3.141593 180.000000 D(8,7,9,20) = 0.000000 0.000000 D(8,19,21,20) = -0.000000 -0.000000 D(8,19,21,24) = 3.141593 180.000000 D(8,19,22,25) = 3.141593 180.000000 D(8,19,22,26) = -0.000000 -0.000000 D(9,7,6,16) = 3.141593 180.000000 D(9,7,8,17) = 3.141593 180.000000 D(9,7,8,19) = -0.000000 -0.000000 D(9,20,21,19) = 0.000000 0.000000 D(9,20,21,24) = 3.141593 180.000000 D(10,9,20,21) = 3.141593 180.000000 D(10,9,20,23) = 0.000000 0.000000 D(10,11,2,13) = -0.000000 -0.000000 D(11,2,3,14) = 3.141593 180.000000 D(11,5,4,15) = 3.141593 180.000000 D(11,5,6,16) = 3.141593 180.000000 D(11,10,9,20) = 3.141593 180.000000 D(12,1,3,14) = 0.000000 0.000000 D(12,1,4,15) = 0.000000 0.000000 D(13,2,3,14) = -0.000000 -0.000000 D(17,8,19,21) = 3.141593 180.000000 D(17,8,19,22) = -0.000000 -0.000000 D(18,10,9,20) = 0.000000 0.000000 D(19,21,20,23) = 3.141593 180.000000 D(19,21,24,27) = -0.000000 -0.000000 D(19,21,24,28) = 3.141593 180.000000 D(19,22,25,27) = 0.000000 0.000000 D(19,22,25,29) = 3.141593 180.000000 D(20,21,19,22) = 3.141593 180.000000 D(20,21,24,27) = 3.141593 180.000000 D(20,21,24,28) = 0.000000 0.000000 D(21,19,22,25) = -0.000000 -0.000000 D(21,19,22,26) = 3.141593 180.000000 D(21,24,27,25) = 0.000000 0.000000 D(21,24,27,30) = 3.141593 180.000000 D(22,19,21,24) = 0.000000 0.000000 D(22,25,27,24) = -0.000000 -0.000000 D(22,25,27,30) = 3.141593 180.000000 D(22,25,29,31) = 3.141593 180.000000 D(22,25,29,32) = 0.000000 0.000000 D(23,20,21,24) = -0.000000 -0.000000 D(24,27,25,29) = 3.141593 180.000000 D(24,27,30,33) = 3.141593 180.000000 D(24,27,30,34) = 0.000000 0.000000 D(25,27,24,28) = 3.141593 180.000000 D(25,27,30,33) = -0.000000 -0.000000 D(25,27,30,34) = 3.141593 180.000000 D(25,29,31,33) = -0.000000 -0.000000 D(25,29,31,35) = 3.141593 180.000000 D(26,22,25,27) = 3.141593 180.000000 D(26,22,25,29) = 0.000000 0.000000 D(27,25,29,31) = 0.000000 0.000000 D(27,25,29,32) = 3.141593 180.000000 D(27,30,33,31) = 0.000000 0.000000 D(27,30,33,36) = 3.141593 180.000000 D(28,24,27,30) = -0.000000 -0.000000 D(29,25,27,30) = 0.000000 0.000000 D(29,31,33,30) = 0.000000 0.000000 D(29,31,33,36) = 3.141593 180.000000 D(30,33,31,35) = 3.141593 180.000000 D(31,33,30,34) = 3.141593 180.000000 D(32,29,31,33) = 3.141593 180.000000 D(32,29,31,35) = 0.000000 0.000000 D(34,30,33,36) = -0.000000 -0.000000 D(35,31,33,36) = -0.000000 -0.000000 Current energy : -847.0415673787 Energy change for the previous step: Projected : -0.0000465028 Actual : -0.0000248049 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 0.00243 Projected energy change by RFO approximation: -0.0000011056 Back-transformation to cartesian coordinates... Could not converge backtransformation. Using first guess instead. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- --------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ 1 R(1,3) = 1.416471 0.001182 0.000204 1.416675 2 R(1,4) = 1.377051 -0.000793 -0.000119 1.376932 3 R(1,12) = 1.085902 -0.000241 -0.000050 1.085852 4 R(2,3) = 1.377051 -0.000794 -0.000119 1.376932 5 R(2,11) = 1.423737 0.000262 0.000049 1.423787 6 R(2,13) = 1.086976 0.000012 0.000006 1.086982 7 R(3,14) = 1.085902 -0.000241 -0.000050 1.085852 8 R(4,5) = 1.423738 0.000260 0.000049 1.423787 9 R(4,15) = 1.086976 0.000012 0.000006 1.086982 10 R(5,6) = 1.402614 0.000037 -0.000028 1.402586 11 R(5,11) = 1.449132 -0.000534 -0.000091 1.449042 12 R(6,7) = 1.406943 0.000703 0.000100 1.407042 13 R(6,16) = 1.087494 0.000163 0.000041 1.087535 14 R(7,8) = 1.406811 -0.000203 -0.000050 1.406761 15 R(7,9) = 1.461453 0.000493 0.000116 1.461569 16 R(8,17) = 1.087232 0.000371 0.000080 1.087313 17 R(8,19) = 1.406812 -0.000205 -0.000050 1.406762 18 R(9,10) = 1.406942 0.000705 0.000100 1.407042 19 R(9,20) = 1.406812 -0.000205 -0.000050 1.406762 20 R(10,11) = 1.402614 0.000036 -0.000028 1.402586 21 R(10,18) = 1.087494 0.000164 0.000041 1.087535 22 R(19,21) = 1.461453 0.000493 0.000116 1.461569 23 R(19,22) = 1.406942 0.000705 0.000100 1.407042 24 R(20,21) = 1.406811 -0.000203 -0.000050 1.406761 25 R(20,23) = 1.087232 0.000371 0.000080 1.087313 26 R(21,24) = 1.406943 0.000703 0.000100 1.407042 27 R(22,25) = 1.402614 0.000036 -0.000028 1.402586 28 R(22,26) = 1.087494 0.000164 0.000041 1.087535 29 R(24,27) = 1.402614 0.000037 -0.000028 1.402586 30 R(24,28) = 1.087494 0.000163 0.000041 1.087535 31 R(25,27) = 1.449132 -0.000534 -0.000091 1.449042 32 R(25,29) = 1.423737 0.000262 0.000049 1.423787 33 R(27,30) = 1.423738 0.000260 0.000049 1.423787 34 R(29,31) = 1.377051 -0.000794 -0.000119 1.376932 35 R(29,32) = 1.086976 0.000012 0.000006 1.086982 36 R(30,33) = 1.377051 -0.000793 -0.000119 1.376932 37 R(30,34) = 1.086976 0.000012 0.000006 1.086982 38 R(31,33) = 1.416471 0.001182 0.000204 1.416675 39 R(31,35) = 1.085902 -0.000241 -0.000050 1.085852 40 R(33,36) = 1.085902 -0.000241 -0.000050 1.085852 41 B(1,3,2) = 120.060178 0.000001 0.004377 120.064555 42 B(1,3,14) = 119.843722 -0.000007 -0.035313 119.808410 43 B(1,4,5) = 121.709710 -0.000004 -0.011458 121.698253 44 B(1,4,15) = 120.070772 0.000005 0.026893 120.097664 45 B(2,3,14) = 120.096100 0.000005 0.030936 120.127035 46 B(2,11,5) = 118.230103 0.000002 0.007088 118.237190 47 B(2,11,10) = 122.942603 -0.000005 -0.012993 122.929610 48 B(3,1,4) = 120.060212 0.000001 0.004353 120.064565 49 B(3,1,12) = 119.843704 -0.000007 -0.035301 119.808403 50 B(3,2,11) = 121.709722 -0.000004 -0.011466 121.698256 51 B(3,2,13) = 120.070763 0.000005 0.026899 120.097662 52 B(4,1,12) = 120.096084 0.000005 0.030948 120.127032 53 B(4,5,6) = 122.942604 -0.000005 -0.012997 122.929606 54 B(4,5,11) = 118.230075 0.000002 0.007107 118.237181 55 B(5,4,15) = 118.219518 -0.000002 -0.015435 118.204083 56 B(5,6,7) = 122.728045 -0.000002 -0.004134 122.723911 57 B(5,6,16) = 118.727782 0.000003 0.015436 118.743218 58 B(5,11,10) = 118.827294 0.000003 0.005905 118.833199 59 B(6,5,11) = 118.827322 0.000003 0.005890 118.833212 60 B(6,7,8) = 123.002389 0.000001 0.005666 123.008054 61 B(6,7,9) = 118.444628 -0.000001 -0.001753 118.442876 62 B(7,6,16) = 118.544173 -0.000002 -0.011302 118.532871 63 B(7,8,17) = 118.552988 -0.000001 -0.003918 118.549070 64 B(7,8,19) = 122.894061 0.000001 0.007810 122.901872 65 B(7,9,10) = 118.444661 -0.000001 -0.001771 118.442890 66 B(7,9,20) = 118.552956 -0.000001 -0.003897 118.549059 67 B(8,7,9) = 118.552983 -0.000001 -0.003913 118.549070 68 B(8,19,21) = 118.552956 -0.000001 -0.003897 118.549059 69 B(8,19,22) = 123.002384 0.000001 0.005668 123.008052 70 B(9,10,11) = 122.728050 -0.000002 -0.004138 122.723912 71 B(9,10,18) = 118.544189 -0.000002 -0.011309 118.532879 72 B(9,20,21) = 122.894061 0.000001 0.007810 122.901872 73 B(9,20,23) = 118.552951 -0.000001 -0.003893 118.549058 74 B(10,9,20) = 123.002384 0.000001 0.005668 123.008052 75 B(11,2,13) = 118.219515 -0.000002 -0.015433 118.204082 76 B(11,10,18) = 118.727761 0.000003 0.015447 118.743208 77 B(17,8,19) = 118.552951 -0.000001 -0.003893 118.549058 78 B(19,21,20) = 118.552983 -0.000001 -0.003913 118.549070 79 B(19,21,24) = 118.444628 -0.000001 -0.001753 118.442876 80 B(19,22,25) = 122.728050 -0.000002 -0.004138 122.723912 81 B(19,22,26) = 118.544189 -0.000002 -0.011309 118.532879 82 B(20,21,24) = 123.002389 0.000001 0.005666 123.008054 83 B(21,19,22) = 118.444661 -0.000001 -0.001771 118.442890 84 B(21,20,23) = 118.552988 -0.000001 -0.003918 118.549070 85 B(21,24,27) = 122.728045 -0.000002 -0.004134 122.723911 86 B(21,24,28) = 118.544173 -0.000002 -0.011302 118.532871 87 B(22,25,27) = 118.827294 0.000003 0.005905 118.833199 88 B(22,25,29) = 122.942603 -0.000005 -0.012993 122.929610 89 B(24,27,25) = 118.827322 0.000003 0.005890 118.833212 90 B(24,27,30) = 122.942604 -0.000005 -0.012997 122.929606 91 B(25,22,26) = 118.727761 0.000003 0.015447 118.743208 92 B(25,27,30) = 118.230075 0.000002 0.007107 118.237181 93 B(25,29,31) = 121.709722 -0.000004 -0.011466 121.698256 94 B(25,29,32) = 118.219515 -0.000002 -0.015433 118.204082 95 B(27,24,28) = 118.727782 0.000003 0.015436 118.743218 96 B(27,25,29) = 118.230103 0.000002 0.007088 118.237190 97 B(27,30,33) = 121.709710 -0.000004 -0.011458 121.698253 98 B(27,30,34) = 118.219518 -0.000002 -0.015435 118.204083 99 B(29,31,33) = 120.060178 0.000001 0.004377 120.064555 100 B(29,31,35) = 120.096100 0.000005 0.030936 120.127035 101 B(30,33,31) = 120.060212 0.000001 0.004353 120.064565 102 B(30,33,36) = 120.096084 0.000005 0.030948 120.127032 103 B(31,29,32) = 120.070763 0.000005 0.026899 120.097662 104 B(31,33,36) = 119.843704 -0.000007 -0.035301 119.808403 105 B(33,30,34) = 120.070772 0.000005 0.026893 120.097664 106 B(33,31,35) = 119.843722 -0.000007 -0.035313 119.808410 107 D(1,3,2,11) = 0.000000 -0.000000 0.000000 0.000000 108 D(1,3,2,13) = 180.000000 0.000000 0.000000 180.000000 109 D(1,4,5,6) = 180.000000 -0.000000 0.000000 180.000000 110 D(1,4,5,11) = 0.000000 -0.000000 0.000000 0.000000 111 D(2,3,1,4) = 0.000000 0.000000 0.000000 0.000000 112 D(2,3,1,12) = 180.000000 -0.000000 0.000000 180.000000 113 D(2,11,5,4) = 0.000000 0.000000 0.000000 0.000000 114 D(2,11,5,6) = 180.000000 0.000000 0.000000 180.000000 115 D(2,11,10,9) = 180.000000 -0.000000 0.000000 180.000000 116 D(2,11,10,18) = 0.000000 0.000000 0.000000 0.000000 117 D(3,1,4,5) = 0.000000 0.000000 0.000000 0.000000 118 D(3,1,4,15) = 180.000000 -0.000000 0.000000 180.000000 119 D(3,2,11,5) = 0.000000 0.000000 0.000000 0.000000 120 D(3,2,11,10) = 180.000000 0.000000 0.000000 180.000000 121 D(4,1,3,14) = 180.000000 0.000000 0.000000 180.000000 122 D(4,5,6,7) = 180.000000 0.000000 0.000000 180.000000 123 D(4,5,6,16) = 0.000000 -0.000000 0.000000 0.000000 124 D(4,5,11,10) = 180.000000 -0.000000 0.000000 180.000000 125 D(5,4,1,12) = 180.000000 0.000000 0.000000 180.000000 126 D(5,6,7,8) = 180.000000 -0.000000 0.000000 180.000000 127 D(5,6,7,9) = 0.000000 -0.000000 0.000000 0.000000 128 D(5,11,2,13) = 180.000000 -0.000000 0.000000 180.000000 129 D(5,11,10,9) = 0.000000 0.000000 0.000000 0.000000 130 D(5,11,10,18) = 180.000000 0.000000 0.000000 180.000000 131 D(6,5,4,15) = 0.000000 0.000000 0.000000 0.000000 132 D(6,5,11,10) = 0.000000 -0.000000 0.000000 0.000000 133 D(6,7,8,17) = 0.000000 0.000000 0.000000 0.000000 134 D(6,7,8,19) = 180.000000 0.000000 0.000000 180.000000 135 D(6,7,9,10) = 0.000000 0.000000 0.000000 0.000000 136 D(6,7,9,20) = 180.000000 -0.000000 0.000000 180.000000 137 D(7,6,5,11) = 0.000000 0.000000 0.000000 0.000000 138 D(7,8,19,21) = 0.000000 -0.000000 0.000000 0.000000 139 D(7,8,19,22) = 180.000000 0.000000 0.000000 180.000000 140 D(7,9,10,11) = 0.000000 -0.000000 0.000000 0.000000 141 D(7,9,10,18) = 180.000000 -0.000000 0.000000 180.000000 142 D(7,9,20,21) = 0.000000 0.000000 0.000000 0.000000 143 D(7,9,20,23) = 180.000000 0.000000 0.000000 180.000000 144 D(8,7,6,16) = 0.000000 0.000000 0.000000 0.000000 145 D(8,7,9,10) = 180.000000 0.000000 0.000000 180.000000 146 D(8,7,9,20) = 0.000000 -0.000000 0.000000 0.000000 147 D(8,19,21,20) = 0.000000 0.000000 0.000000 0.000000 148 D(8,19,21,24) = 180.000000 0.000000 0.000000 180.000000 149 D(8,19,22,25) = 180.000000 -0.000000 0.000000 180.000000 150 D(8,19,22,26) = 0.000000 0.000000 0.000000 0.000000 151 D(9,7,6,16) = 180.000000 0.000000 0.000000 180.000000 152 D(9,7,8,17) = 180.000000 0.000000 0.000000 180.000000 153 D(9,7,8,19) = 0.000000 0.000000 0.000000 0.000000 154 D(9,20,21,19) = 0.000000 -0.000000 0.000000 0.000000 155 D(9,20,21,24) = 180.000000 -0.000000 0.000000 180.000000 156 D(10,9,20,21) = 180.000000 -0.000000 0.000000 180.000000 157 D(10,9,20,23) = 0.000000 -0.000000 0.000000 0.000000 158 D(10,11,2,13) = 0.000000 -0.000000 0.000000 0.000000 159 D(11,2,3,14) = 180.000000 -0.000000 0.000000 180.000000 160 D(11,5,4,15) = 180.000000 0.000000 0.000000 180.000000 161 D(11,5,6,16) = 180.000000 -0.000000 0.000000 180.000000 162 D(11,10,9,20) = 180.000000 0.000000 0.000000 180.000000 163 D(12,1,3,14) = 0.000000 -0.000000 0.000000 0.000000 164 D(12,1,4,15) = 0.000000 -0.000000 0.000000 0.000000 165 D(13,2,3,14) = 0.000000 0.000000 0.000000 0.000000 166 D(17,8,19,21) = 180.000000 -0.000000 0.000000 180.000000 167 D(17,8,19,22) = 0.000000 0.000000 0.000000 0.000000 168 D(18,10,9,20) = 0.000000 -0.000000 0.000000 0.000000 169 D(19,21,20,23) = 180.000000 -0.000000 0.000000 180.000000 170 D(19,21,24,27) = 0.000000 0.000000 0.000000 0.000000 171 D(19,21,24,28) = 180.000000 -0.000000 0.000000 180.000000 172 D(19,22,25,27) = 0.000000 -0.000000 0.000000 0.000000 173 D(19,22,25,29) = 180.000000 0.000000 0.000000 180.000000 174 D(20,21,19,22) = 180.000000 -0.000000 0.000000 180.000000 175 D(20,21,24,27) = 180.000000 0.000000 0.000000 180.000000 176 D(20,21,24,28) = 0.000000 -0.000000 0.000000 0.000000 177 D(21,19,22,25) = 0.000000 0.000000 0.000000 0.000000 178 D(21,19,22,26) = 180.000000 0.000000 0.000000 180.000000 179 D(21,24,27,25) = 0.000000 -0.000000 0.000000 0.000000 180 D(21,24,27,30) = 180.000000 -0.000000 0.000000 180.000000 181 D(22,19,21,24) = 0.000000 -0.000000 0.000000 0.000000 182 D(22,25,27,24) = 0.000000 0.000000 0.000000 0.000000 183 D(22,25,27,30) = 180.000000 0.000000 0.000000 180.000000 184 D(22,25,29,31) = 180.000000 -0.000000 0.000000 180.000000 185 D(22,25,29,32) = 0.000000 0.000000 0.000000 0.000000 186 D(23,20,21,24) = 0.000000 -0.000000 0.000000 0.000000 187 D(24,27,25,29) = 180.000000 -0.000000 0.000000 180.000000 188 D(24,27,30,33) = 180.000000 0.000000 0.000000 180.000000 189 D(24,27,30,34) = 0.000000 -0.000000 0.000000 0.000000 190 D(25,27,24,28) = 180.000000 0.000000 0.000000 180.000000 191 D(25,27,30,33) = 0.000000 0.000000 0.000000 0.000000 192 D(25,27,30,34) = 180.000000 -0.000000 0.000000 180.000000 193 D(25,29,31,33) = 0.000000 0.000000 0.000000 0.000000 194 D(25,29,31,35) = 180.000000 0.000000 0.000000 180.000000 195 D(26,22,25,27) = 180.000000 -0.000000 0.000000 180.000000 196 D(26,22,25,29) = 0.000000 -0.000000 0.000000 0.000000 197 D(27,25,29,31) = 0.000000 -0.000000 0.000000 0.000000 198 D(27,25,29,32) = 180.000000 0.000000 0.000000 180.000000 199 D(27,30,33,31) = 0.000000 -0.000000 0.000000 0.000000 200 D(27,30,33,36) = 180.000000 -0.000000 0.000000 180.000000 201 D(28,24,27,30) = 0.000000 0.000000 0.000000 0.000000 202 D(29,25,27,30) = 0.000000 -0.000000 0.000000 0.000000 203 D(29,31,33,30) = 0.000000 -0.000000 0.000000 0.000000 204 D(29,31,33,36) = 180.000000 0.000000 0.000000 180.000000 205 D(30,33,31,35) = 180.000000 -0.000000 0.000000 180.000000 206 D(31,33,30,34) = 180.000000 0.000000 0.000000 180.000000 207 D(32,29,31,33) = 180.000000 -0.000000 0.000000 180.000000 208 D(32,29,31,35) = 0.000000 -0.000000 0.000000 0.000000 209 D(34,30,33,36) = 0.000000 0.000000 0.000000 0.000000 210 D(35,31,33,36) = 0.000000 0.000000 0.000000 0.000000 --------------------------------------------------------------------------- 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 -847.04156738 -2.48e-05 1.43e-04 * 3.53e-05 o 6.16e-04 * 1.68e-04 o ~ --------------------------------------------------------------------------------------------- **** Optimization is complete! (in 4 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 -847.030073763174 -847.030073763174 0.02953648 0.00587056 0.06552631 0.01639965 ~ 2 -847.040702822769 -0.010629059595 0.00638156 0.00154803 0.02040183 0.00502676 ~ 3 -847.041542573747 -0.000839750978 0.00091901 0.00023302 0.00362359 0.00105749 ~ 4 -847.041567378662 -0.000024804915 0.00014345 0.00003535 0.00061632 0.00016789 ~ --------------------------------------------------------------------------------------------------------------- ~ Writing optimization data to binary file. Final energy is -847.0415673786620 Final (previous) structure: Cartesian Geometry (in Angstrom) C -1.3462255013 -1.0323890267 5.9514058253 C -1.9546134855 -2.4492685801 4.0861784388 C -1.9716509921 -2.1956851838 5.4395718944 C -0.7200600248 -0.1529944533 5.0965080477 C -0.6789298080 -0.3767445529 3.6910640589 C -0.0487364790 0.5012816258 2.7970553535 C -0.0108052169 0.2757008770 1.4088328256 C 0.6195419951 1.1523483256 0.5070179743 C -0.6560956854 -0.9245353041 0.8807446062 C -1.2858084026 -1.7996794646 1.7846640219 C -1.3187783523 -1.5668635979 3.1674278660 H -1.3617816304 -0.8358785840 7.0192660209 H -2.4344962787 -3.3419120093 3.6932201928 H -2.4644073760 -2.8867699993 6.1169022394 H -0.2400604470 0.7397491953 5.4890957207 H 0.4309310619 1.3938990442 3.1917660609 H 1.0995969667 2.0452528289 0.8998833518 H -1.7664821160 -2.6932968266 1.3934554178 C 0.6560956854 0.9245353041 -0.8807446062 C -0.6195419951 -1.1523483256 -0.5070179743 C 0.0108052169 -0.2757008770 -1.4088328256 C 1.2858084026 1.7996794646 -1.7846640219 H -1.0995969667 -2.0452528289 -0.8998833518 C 0.0487364790 -0.5012816258 -2.7970553535 C 1.3187783523 1.5668635979 -3.1674278660 H 1.7664821160 2.6932968266 -1.3934554178 C 0.6789298080 0.3767445529 -3.6910640589 H -0.4309310619 -1.3938990442 -3.1917660609 C 1.9546134855 2.4492685801 -4.0861784388 C 0.7200600248 0.1529944533 -5.0965080477 C 1.9716509921 2.1956851838 -5.4395718944 H 2.4344962787 3.3419120093 -3.6932201928 C 1.3462255013 1.0323890267 -5.9514058253 H 0.2400604470 -0.7397491953 -5.4890957207 H 2.4644073760 2.8867699993 -6.1169022394 H 1.3617816304 0.8358785840 -7.0192660209 Saving final (previous) structure. Cleaning optimization helper files. -------------------------- OPTKING Finished Execution -------------------------- Final optimized geometry and variables: Molecular point group: ci Full point group: Ci Geometry (in Angstrom), charge = -1, multiplicity = 2: C -1.346225506547 -1.032389030762 5.951405848647 C -1.954613493224 -2.449268589694 4.086178454889 C -1.971650999886 -2.195685192431 5.439571915823 C -0.720060027631 -0.152994453865 5.096508067683 C -0.678929810643 -0.376744554371 3.691064073438 C -0.048736479186 0.501281627762 2.797055364543 C -0.010805216917 0.275700878113 1.408832831137 C 0.619541997514 1.152348330121 0.507017976343 C -0.656095687952 -0.924535307703 0.880744609636 C -1.285808407640 -1.799679471625 1.784664028928 C -1.318778357496 -1.566863604054 3.167427878480 H -1.361781635776 -0.835878587285 7.019266048507 H -2.434496288253 -3.341912022467 3.693220207306 H -2.464407385684 -2.886770010676 6.116902263486 H -0.240060447906 0.739749198241 5.489095742291 H 0.430931063614 1.393899049633 3.191766073481 H 1.099596971017 2.045252836926 0.899883355362 H -1.766482122905 -2.693296837232 1.393455423272 C 0.656095687952 0.924535307703 -0.880744609636 C -0.619541997514 -1.152348330121 -0.507017976343 C 0.010805216917 -0.275700878113 -1.408832831137 C 1.285808407640 1.799679471625 -1.784664028928 H -1.099596971017 -2.045252836926 -0.899883355362 C 0.048736479186 -0.501281627762 -2.797055364543 C 1.318778357496 1.566863604054 -3.167427878480 H 1.766482122905 2.693296837232 -1.393455423272 C 0.678929810643 0.376744554371 -3.691064073438 H -0.430931063614 -1.393899049633 -3.191766073481 C 1.954613493224 2.449268589694 -4.086178454889 C 0.720060027631 0.152994453865 -5.096508067683 C 1.971650999886 2.195685192431 -5.439571915823 H 2.434496288253 3.341912022467 -3.693220207306 C 1.346225506547 1.032389030762 -5.951405848647 H 0.240060447906 -0.739749198241 -5.489095742291 H 2.464407385684 2.886770010676 -6.116902263486 H 1.361781635776 0.835878587285 -7.019266048507 Removing binary optimization data file. Cleaning optimization helper files. Starting -1 State Opt Optimizer: Optimization complete! Opt Runtime: 15.298863240083058 Run Time: 15.298906004428863 minutes -1 opt energy: -847.041567378662 -1 2 C -1.346225506547 -1.032389030762 5.951405848647 C -1.954613493224 -2.449268589694 4.086178454889 C -1.971650999886 -2.195685192431 5.439571915823 C -0.720060027631 -0.152994453865 5.096508067683 C -0.678929810643 -0.376744554371 3.691064073438 C -0.048736479186 0.501281627762 2.797055364543 C -0.010805216917 0.275700878113 1.408832831137 C 0.619541997514 1.152348330121 0.507017976343 C -0.656095687952 -0.924535307703 0.880744609636 C -1.285808407640 -1.799679471625 1.784664028928 C -1.318778357496 -1.566863604054 3.167427878480 H -1.361781635776 -0.835878587285 7.019266048507 H -2.434496288253 -3.341912022467 3.693220207306 H -2.464407385684 -2.886770010676 6.116902263486 H -0.240060447906 0.739749198241 5.489095742291 H 0.430931063614 1.393899049633 3.191766073481 H 1.099596971017 2.045252836926 0.899883355362 H -1.766482122905 -2.693296837232 1.393455423272 C 0.656095687952 0.924535307703 -0.880744609636 C -0.619541997514 -1.152348330121 -0.507017976343 C 0.010805216917 -0.275700878113 -1.408832831137 C 1.285808407640 1.799679471625 -1.784664028928 H -1.099596971017 -2.045252836926 -0.899883355362 C 0.048736479186 -0.501281627762 -2.797055364543 C 1.318778357496 1.566863604054 -3.167427878480 H 1.766482122905 2.693296837232 -1.393455423272 C 0.678929810643 0.376744554371 -3.691064073438 H -0.430931063614 -1.393899049633 -3.191766073481 C 1.954613493224 2.449268589694 -4.086178454889 C 0.720060027631 0.152994453865 -5.096508067683 C 1.971650999886 2.195685192431 -5.439571915823 H 2.434496288253 3.341912022467 -3.693220207306 C 1.346225506547 1.032389030762 -5.951405848647 H 0.240060447906 -0.739749198241 -5.489095742291 H 2.464407385684 2.886770010676 -6.116902263486 H 1.361781635776 0.835878587285 -7.019266048507 ============================================================================== Running epilogue script on red471. Submit time : 2022-04-29T16:25:54 Start time : 2022-04-29T16:26:03 End time : 2022-04-29T16:41:34 Elapsed time : 00:15:31 (Timelimit=01:00:00) Job ID: 1374462 Cluster: i5 User/Group: jj1m21/eb State: COMPLETED (exit code 0) Nodes: 1 Cores per node: 20 CPU Utilized: 04:50:10 CPU Efficiency: 93.50% of 05:10:20 core-walltime Job Wall-clock time: 00:15:31 Memory Utilized: 9.75 GB Memory Efficiency: 11.61% of 83.98 GB