Gaussian 16 GINC-SGE54 SINDYJUL Title Card Required ES64L-G16RevC.01 7-Feb-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 12 12 21 21 126 (5D, 7F) 6-311G(d) 30 30 C1[X(C6H6)] C1[X(C6H6)] RM062X 6-311G(d) FOpt #p m062x 6-311g(d) opt freq 72.0642 0 1 AuxInfo=1/0/N:6,5,4,1,3,2/CRV:1.3,3.2,5.3/rA:12CCC3C2CC3HHHHHH/rB:s1;s1s2;s2;s3;s4s5;s5;s5;s1;s1;s2;s6;/rC:;;;;;;;;;;;; /gpfs0/gaus/projects/G16C/g16/g16 Output=/local/gaus/sindyjul/Opt_Reac_Iso_176_Nw/Opt_Reac_Iso_176_Nw.log chk=Opt_Reac_Iso_176 nproc=24 mem=50gb #p m062x 6-311g(d) opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=1,11=2,25=1,30=1,71=1,74=-55/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=1,11=2,25=1,30=1,71=1,74=-55/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required 1 2 3 4 5 6 7 8 9 10 11 12 12 12 12 12 12 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /gpfs0/gaus/projects/G16C/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 1 2 2 2 3 4 5 5 5 6 2 3 9 10 3 4 11 5 6 6 7 8 12 1.5505 1.4653 1.0855 1.0888 1.4417 1.4505 1.08 1.5473 1.3379 1.4872 1.0935 1.09 1.0808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 2 2 3 3 9 1 1 3 3 4 1 2 2 3 3 3 6 6 7 4 4 5 1 1 1 1 1 2 2 2 2 2 3 3 4 5 5 5 5 5 5 6 6 6 9 10 9 10 10 4 11 4 11 11 5 5 6 6 7 8 7 8 8 5 12 12 116.1622 116.3963 116.7872 122.4862 115.1771 106.6445 127.2407 86.8561 133.4503 123.3102 132.5421 124.009 127.0486 94.2585 114.7203 108.7151 118.1319 112.4056 107.9274 105.9816 125.3896 128.5749 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 9 9 10 10 9 10 4 11 1 3 11 1 1 1 2 2 2 2 2 3 3 7 7 8 8 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 5 5 5 5 5 5 2 2 2 2 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 4 11 4 11 5 5 5 5 6 6 6 6 7 8 6 7 8 5 12 4 12 4 12 4 12 178.2425 16.9352 37.6221 -123.6851 -141.0965 11.3305 -13.842 121.0337 67.8598 12.0888 -129.9166 -73.0335 163.2703 42.3566 11.9946 -111.7016 127.3847 -6.7515 175.7305 -2.6374 174.7743 118.3824 -64.2058 -114.892 62.5197 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 132 A 126 A 222 132 208.1924818467 12 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 126 RedAO= T EigKep= 1.02D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Berny optimization. local minimum Step number 11 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00498 0.00816 0.01124 0.01722 0.02708 0.03204 0.03830 0.06158 0.06412 0.06985 0.08185 0.08368 0.09453 0.09918 0.12554 0.15878 0.18996 0.24004 0.26097 0.29646 0.32112 0.33423 0.34437 0.34834 0.35061 0.35417 0.35939 0.36075 0.38976 0.54228 -2.67716532e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 2.90294 2.78485 2.05428 2.06169 2.70629 2.72348 2.04845 2.91551 2.52703 2.81564 2.06566 2.06099 2.04823 2.04539 2.01484 2.04644 2.12858 2.01205 1.77028 2.29129 1.33805 2.38011 2.19542 2.40990 2.30463 2.36616 1.57478 2.02467 1.88347 2.06442 1.99069 1.90276 1.77400 2.21694 2.29213 -3.02051 0.36072 0.80340 -2.09856 -2.25507 0.40774 -0.35204 1.89051 1.28136 0.33111 -2.08193 -1.38055 2.77424 0.63444 0.30532 -1.82307 2.32031 -0.22503 2.90157 -0.03766 3.11988 2.05678 -1.06887 -1.95393 1.20361 0.00006 -0.00001 -0.00002 -0.00001 0.00004 0.00006 -0.00003 0.00001 -0.00002 0.00006 0.00000 -0.00002 -0.00003 0.00003 -0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00006 0.00001 0.00003 -0.00006 -0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00005 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00005 0.00002 -0.00004 -0.00003 -0.00018 0.00032 -0.00005 -0.00012 0.00004 0.00016 -0.00001 -0.00004 -0.00003 0.00020 -0.00020 0.00015 -0.00010 0.00000 -0.00022 0.00057 -0.00006 0.00041 -0.00047 0.00009 0.00024 -0.00023 -0.00017 -0.00001 0.00013 -0.00013 0.00019 -0.00002 0.00011 -0.00014 0.00002 -0.00015 0.00047 -0.00014 0.00049 0.00058 0.00069 -0.00046 -0.00102 0.00001 -0.00010 -0.00039 0.00014 0.00038 0.00030 0.00063 0.00087 0.00080 0.00039 0.00002 -0.00034 0.00006 -0.00049 -0.00010 -0.00044 -0.00004 0.00016 -0.00005 -0.00001 0.00000 0.00006 0.00012 -0.00003 0.00003 -0.00001 0.00003 -0.00001 -0.00001 -0.00002 0.00013 -0.00001 0.00014 -0.00015 -0.00005 0.00011 0.00033 -0.00008 0.00011 -0.00039 0.00000 0.00006 0.00009 0.00003 -0.00008 0.00012 -0.00016 0.00017 -0.00003 -0.00007 0.00001 0.00006 0.00010 -0.00003 0.00003 -0.00010 0.00024 0.00009 0.00017 -0.00047 -0.00009 0.00007 0.00017 -0.00046 -0.00026 -0.00025 -0.00026 -0.00006 -0.00005 -0.00022 -0.00002 0.00019 -0.00002 0.00006 -0.00015 0.00002 -0.00019 0.00021 -0.00003 -0.00005 -0.00003 -0.00012 0.00044 -0.00008 -0.00008 0.00003 0.00019 -0.00001 -0.00006 -0.00006 0.00033 -0.00021 0.00029 -0.00025 -0.00005 -0.00011 0.00090 -0.00014 0.00052 -0.00086 0.00009 0.00030 -0.00013 -0.00014 -0.00009 0.00025 -0.00029 0.00036 -0.00005 0.00005 -0.00012 0.00007 -0.00005 0.00044 -0.00011 0.00039 0.00082 0.00078 -0.00029 -0.00150 -0.00008 -0.00003 -0.00022 -0.00032 0.00012 0.00005 0.00037 0.00081 0.00074 0.00016 -0.00001 -0.00014 0.00004 -0.00043 -0.00025 -0.00042 -0.00023 2.90315 2.78482 2.05423 2.06166 2.70617 2.72391 2.04837 2.91542 2.52706 2.81583 2.06564 2.06093 2.04817 2.04572 2.01463 2.04673 2.12833 2.01199 1.77017 2.29219 1.33792 2.38063 2.19456 2.40999 2.30493 2.36603 1.57464 2.02458 1.88372 2.06413 1.99105 1.90271 1.77404 2.21682 2.29220 -3.02056 0.36116 0.80329 -2.09817 -2.25425 0.40852 -0.35232 1.88902 1.28127 0.33107 -2.08215 -1.38087 2.77437 0.63449 0.30569 -1.82226 2.32105 -0.22486 2.90156 -0.03780 3.11992 2.05635 -1.06911 -1.95435 1.20338 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000024 0.000996 0.000299 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.293589e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 1 2 2 2 3 4 5 5 5 6 2 3 9 10 3 4 11 5 6 6 7 8 12 1.5362 1.4737 1.0871 1.091 1.4321 1.4412 1.084 1.5428 1.3372 1.49 1.0931 1.0906 1.0839 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 2 2 3 3 9 1 1 3 3 4 1 2 2 3 3 3 6 6 7 4 4 5 1 1 1 1 1 2 2 2 2 2 3 3 4 5 5 5 5 5 5 6 6 6 9 10 9 10 10 4 11 4 11 11 5 5 6 6 7 8 7 8 8 5 12 12 117.1925 115.4421 117.2521 121.9587 115.2817 101.4295 131.2812 76.6649 136.37 125.7884 138.0772 132.0457 135.5712 90.2283 116.0052 107.9146 118.2828 114.0582 109.0201 101.6426 127.0213 131.3293 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 9 9 10 10 9 10 4 11 1 3 11 1 1 1 2 2 2 2 2 3 3 7 7 8 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 5 5 5 5 5 2 2 2 2 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 4 11 4 11 5 5 5 5 6 6 6 6 7 8 6 7 8 5 12 4 12 4 12 4 -173.0623 20.6676 46.0315 -120.2386 -129.2059 23.3618 -20.1701 108.3185 73.4163 18.9709 -119.2855 -79.0996 158.9524 36.3507 17.4936 -104.4543 132.9439 -12.893 166.2477 -2.1577 178.7559 117.8449 -61.2415 -111.952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:6,5,4,1,3,2/CRV:1.3,3.2,5.3/rA:12CCC3C2CC3HHHHHH/rB:s1;s1s2;s2;s3;s4s5;s5;s5;s1;s1;s2;s6;/rC:;;;;;;;;;;;; 0.000000 1.550503 0.000000 1.465257 1.441688 0.000000 2.407540 1.450463 1.988200 0.000000 2.758114 2.639736 1.547346 2.257774 0.000000 3.073285 2.496471 2.224365 1.337942 1.487200 0.000000 3.630157 3.345814 2.237224 3.063640 1.093495 2.222849 0.000000 2.987219 3.361694 2.159810 2.986422 1.090020 2.153065 1.765688 0.000000 1.085525 2.250919 2.181517 3.400475 3.600324 4.105104 4.325686 3.778895 0.000000 1.088849 2.256275 2.246416 2.595784 3.110771 3.169166 4.133268 3.077365 1.835652 0.000000 2.365825 1.079979 2.320859 2.233992 3.549459 3.363375 4.069090 4.364289 2.698630 3.137957 0.000000 4.072909 3.493429 3.297338 2.152509 2.320470 1.080846 2.845995 2.753662 5.131203 3.998122 4.293932 0.000000 C6H6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:6,5,4,1,3,2/CRV:1.3,3.2,5.3/rA:12CCC3C2CC3HHHHHH/rB:s1;s1s2;s2;s3;s4s5;s5;s5;s1;s1;s2;s6;/rC:;;;;;;;;;;;; 7.9551840 4.3855441 3.3816955 -10.59051 -10.58090 -10.56630 -10.56169 -10.56025 -10.54981 -1.03676 -0.89107 -0.78495 -0.71421 -0.64493 -0.60983 -0.55062 -0.51107 -0.50821 -0.48624 -0.45534 -0.39242 -0.37937 -0.30410 -0.24733 -0.03486 0.04595 0.09243 0.10620 0.12250 0.13277 0.14143 0.15343 0.18273 0.19312 0.23884 0.26395 0.29196 0.30914 0.36881 0.37657 0.41097 0.41878 0.43361 0.46481 0.46695 0.48252 0.50645 0.51332 0.52965 0.55737 0.56033 0.58189 0.60702 0.61288 0.63076 0.63901 0.64514 0.68098 0.68567 0.69463 0.71340 0.74283 0.79778 0.81564 0.87722 0.89883 0.93012 1.02637 1.07404 1.19029 1.23652 1.26725 1.33652 1.34408 1.43491 1.48363 1.49998 1.56802 1.58435 1.62343 1.63522 1.71540 1.72628 1.76496 1.78981 1.80935 1.83387 1.86757 1.88266 1.89489 1.97743 1.99380 2.03844 2.10829 2.16052 2.23008 2.27076 2.29861 2.36064 2.40075 2.46711 2.52701 2.57320 2.65646 2.72560 2.80695 2.82885 2.84788 2.95544 2.98480 3.04675 3.10000 3.21576 3.25636 3.29098 3.32428 3.43521 3.48363 3.58702 3.82559 4.00241 4.09282 4.30918 23.41997 23.67444 23.80761 23.87405 24.02630 24.26020 1-A. -0.1170 -0.9514 0.0409 0.9594 -32.5895 -37.7074 -37.0676 -1.0164 0.8855 -1.5763 3.1987 -1.9193 -1.2795 -1.0164 0.8855 -1.5763 0.0582 -5.6826 0.5604 0.5652 -1.3273 -0.1228 -0.8509 -0.4150 -1.1137 3.3360 -315.8625 -193.4632 -90.9738 7.0429 7.6203 -5.3236 -4.8564 -1.6252 -4.9399 -82.3029 -68.2255 -45.5459 -0.1937 4.0794 -4.5662 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:6,5,1,4,2,3/CRV:1.3,4.3/rA:12CCCC3CC3HHHHHH/rB:s1;s1s2;s2s3;s3;s4s5;s5;s5;s1;s1;s2;s6;/rC:;;;;;;;;;;;; 0.000000 1.536168 0.000000 1.473679 1.432106 0.000000 2.305277 1.441201 1.782106 0.000000 2.816980 2.718583 1.542819 2.193727 0.000000 3.103531 2.572520 2.149101 1.337248 1.489973 0.000000 3.669559 3.391954 2.248113 3.001335 1.093098 2.226725 0.000000 3.041351 3.429671 2.145909 2.922671 1.090629 2.175869 1.778029 0.000000 1.087079 2.251180 2.195588 3.319316 3.603676 4.117309 4.302436 3.755777 0.000000 1.091000 2.233847 2.250341 2.505962 3.225156 3.232458 4.233851 3.220733 1.839846 0.000000 2.394178 1.083992 2.339496 2.253727 3.601817 3.411171 4.076313 4.415289 2.770687 3.137046 0.000000 4.117099 3.546471 3.232031 2.169894 2.351124 1.083877 2.872914 2.845467 5.159675 4.089134 4.300422 0.000000 C6H6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:6,5,1,4,2,3/CRV:1.3,4.3/rA:12CCCC3CC3HHHHHH/rB:s1;s1s2;s2s3;s3;s4s5;s5;s5;s1;s1;s2;s6;/rC:;;;;;;;;;;;; 8.4856610 4.2733208 3.3929679 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 132 132 132 132 132 MxSgAt= 12 MxSgA2= 12. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 126 RedAO= T EigKep= 8.83D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 132 132 132 132 132 MxSgAt= 12 MxSgA2= 12. 1 -4.60480674e-02 -3.74297380e-01 1.60848007e-02 1 2 3 4 5 6 7 8 9 10 11 12 6 6 6 6 6 6 1 1 1 1 1 1 0.002000074 -0.002366774 0.000663193 -0.006924352 0.001525689 0.000804655 0.007163217 -0.010825126 -0.003257338 -0.002921056 0.012723216 0.000859568 0.000660430 0.001213701 0.001459663 -0.000055405 0.000780260 -0.000122799 0.000112815 -0.000280042 0.000557105 -0.000796417 0.000080321 -0.001069792 -0.000836090 0.000172982 0.000610105 0.000749482 -0.001005190 -0.001212500 -0.000596598 -0.001042441 0.001335920 0.001443901 -0.000976596 -0.000627780 0.012723216 0.003451560 (Enter /gpfs0/gaus/projects/G16C/g16/l716.exe) Closed 1 1 1 -231.967644300592 -231.967645606538 -0.000001305946 -231.967645694075 -0.000000087537 -231.967645700087 -0.000000006012 -231.967645704308 -0.000000004221 -231.967645704896 -0.000000000588 -231.967645705014 -0.000000000118 -231.967645705032 -0.000000000018 -231.967645705 8 2.310597136258e+02 -9.565166821730e+02 2.838763261119e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6678834603 LenY= 6678816738 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. (Enter /gpfs0/gaus/projects/G16C/g16/l716.exe) PT1006.600S Wed Feb 7 20:29:29 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C C C H H H H H H -0.452812 -0.227399 -0.006833 -0.019460 -0.509458 -0.231941 0.247318 0.257259 0.249172 0.228182 0.241939 0.224033 0.00000 -10.59796 -10.57246 -10.56426 -10.56368 -10.55911 -10.55240 -1.05332 -0.89965 -0.77673 -0.71481 -0.65027 -0.60220 -0.56160 -0.51817 -0.50369 -0.48188 -0.46097 -0.39273 -0.37138 -0.30644 -0.24941 0.01679 0.04307 0.09542 0.10772 0.12353 0.13378 0.13843 0.15454 0.18118 0.19040 0.23745 0.25592 0.29125 0.31059 0.36475 0.37424 0.40554 0.41188 0.42311 0.46484 0.46967 0.48498 0.50665 0.51775 0.54663 0.55317 0.55899 0.59237 0.60632 0.62074 0.63177 0.63918 0.64886 0.68225 0.68903 0.70634 0.71505 0.75646 0.80023 0.81978 0.87458 0.90321 0.93529 1.03426 1.07108 1.19594 1.25216 1.26130 1.29754 1.35925 1.43737 1.48339 1.50432 1.60760 1.61301 1.61687 1.65126 1.70998 1.74003 1.75170 1.80182 1.81545 1.82852 1.86077 1.90992 1.92406 1.97893 1.98902 2.04055 2.09941 2.16022 2.25316 2.27926 2.33344 2.36472 2.42628 2.47102 2.53838 2.55638 2.67316 2.73684 2.81826 2.86306 2.88023 2.92004 3.00199 3.06083 3.11518 3.22425 3.25072 3.31810 3.39248 3.42653 3.46650 3.63240 3.81176 4.00341 4.09022 4.22821 23.44347 23.66134 23.79880 23.88820 24.05494 24.29003 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C C C H H H H H H -0.444059 -0.240826 0.012378 -0.004338 -0.517311 -0.229176 0.248001 0.256494 0.240879 0.224145 0.233268 0.220544 0.00000 -1.62499778e-02 -3.01910920e-01 -7.81718355e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0413 -0.7674 -0.1987 0.7938 -32.6376 -37.2778 -36.8961 -0.8071 0.8638 -1.5515 2.9662 -1.6740 -1.2922 -0.8071 0.8638 -1.5515 1.1566 -4.7008 -0.5355 0.7540 -0.9916 -1.0049 -1.1665 -0.1863 -1.0328 3.1981 -329.6672 -180.4999 -89.9010 7.9834 6.9355 -3.4795 -4.6544 -1.5371 -4.6814 -80.1510 -69.0908 -43.5179 0.0087 4.5046 -4.6112 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -231.9676457 9.523E-9 4.385E-5 2.1587324,-1.2081026,-0.9506298,0.7393476,-0.5818527,-1.1721069 C01 [X(C6H6)] -0.0288295 0.3015805 0.0757837 -0.000017108 0.000070621 0.000011378 -0.000152706 0.000007728 0.000074306 0.000009057 0.000025408 -0.000024940 0.000067139 -0.000032381 -0.000001407 -0.000039174 0.000059884 -0.000035760 0.000047856 -0.000071777 -0.000016915 0.000001109 -0.000010715 -0.000001895 0.000010434 0.000005703 0.000029197 0.000006880 0.000000538 -0.000039464 0.000007447 -0.000005944 0.000015696 0.000083384 -0.000052869 -0.000019253 -0.000024319 0.000003805 0.000009057 72.0642 AuxInfo=1/0/N:6,5,1,4,2,3/CRV:1.3,4.3/rA:12CCCC3CC3HHHHHH/rB:s1;s1s2;s2s3;s3;s4s5;s5;s5;s1;s1;s2;s6;/rC:;;;;;;;;;;;; Gaussian 16 GINC-SGE54 SINDYJUL Title Card Required ES64L-G16RevC.01 30 C1[X(C6H6)] RM062X 6-311G(d) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-311G(d) Freq 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:6,5,1,4,2,3/CRV:1.3,4.3/rA:12CCCC3CC3HHHHHH/rB:s1;s1s2;s2s3;s3;s4s5;s5;s5;s1;s1;s2;s6;/rC:;;;;;;;;;;;; Title Card Required Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 12 12 12 12 12 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /gpfs0/gaus/projects/G16C/g16/l101.exe) Structure from the checkpoint file: "Opt_Reac_Iso_176_Nw.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 1 2 2 2 3 4 5 5 5 6 2 3 9 10 3 4 11 5 6 6 7 8 12 1.5362 1.4737 1.0871 1.091 1.4321 1.4412 1.084 1.5428 1.3372 1.49 1.0931 1.0906 1.0839 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 2 2 3 3 9 1 1 3 3 4 1 2 2 3 3 3 6 6 7 4 4 5 1 1 1 1 1 2 2 2 2 2 3 3 4 5 5 5 5 5 5 6 6 6 9 10 9 10 10 4 11 4 11 11 5 5 6 6 7 8 7 8 8 5 12 12 117.1925 115.4421 117.2521 121.9587 115.2817 101.4295 131.2812 76.6649 136.37 125.7884 138.0772 132.0457 135.5712 90.2283 116.0052 107.9146 118.2828 114.0582 109.0201 101.6426 127.0213 131.3293 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 9 9 10 10 9 10 4 11 1 3 11 1 1 1 2 2 2 2 2 3 3 7 7 8 8 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 5 5 5 5 5 5 2 2 2 2 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 4 11 4 11 5 5 5 5 6 6 6 6 7 8 6 7 8 5 12 4 12 4 12 4 12 -173.0623 20.6676 46.0315 -120.2386 -129.2059 23.3618 -20.1701 108.3185 73.4163 18.9709 -119.2855 -79.0996 158.9524 36.3507 17.4936 -104.4543 132.9439 -12.893 166.2477 -2.1577 178.7559 117.8449 -61.2415 -111.952 68.9616 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00424 0.00664 0.01167 0.01596 0.02139 0.02964 0.04043 0.04309 0.05289 0.05805 0.06159 0.06678 0.07433 0.08181 0.10034 0.10550 0.15039 0.19482 0.23180 0.27146 0.28809 0.32911 0.33778 0.34463 0.34875 0.35427 0.35864 0.36417 0.37649 0.54561 Angle between quadratic step and forces= 54.93 degrees. 1 2 0.00040698 0.00000020 0.00000025 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 2.90294 2.78485 2.05428 2.06169 2.70629 2.72348 2.04845 2.91551 2.52703 2.81564 2.06566 2.06099 2.04823 2.04539 2.01484 2.04644 2.12858 2.01205 1.77028 2.29129 1.33805 2.38011 2.19542 2.40990 2.30463 2.36616 1.57478 2.02467 1.88347 2.06442 1.99069 1.90276 1.77400 2.21694 2.29213 -3.02051 0.36072 0.80340 -2.09856 -2.25507 0.40774 -0.35204 1.89051 1.28136 0.33111 -2.08193 -1.38055 2.77424 0.63444 0.30532 -1.82307 2.32031 -0.22503 2.90157 -0.03766 3.11988 2.05678 -1.06887 -1.95393 1.20361 0.00006 -0.00001 -0.00002 -0.00001 0.00004 0.00006 -0.00003 0.00001 -0.00002 0.00006 0.00000 -0.00002 -0.00003 0.00003 -0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00006 0.00001 0.00003 -0.00006 -0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00005 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00017 -0.00003 -0.00006 -0.00002 -0.00004 0.00042 -0.00008 -0.00006 0.00001 0.00017 0.00000 -0.00006 -0.00007 0.00045 -0.00029 0.00035 -0.00025 -0.00013 -0.00017 0.00121 -0.00008 0.00045 -0.00110 0.00014 0.00014 -0.00013 -0.00005 -0.00017 0.00031 -0.00032 0.00039 -0.00009 0.00001 -0.00010 0.00008 -0.00017 0.00030 -0.00016 0.00031 0.00068 0.00059 -0.00041 -0.00196 0.00010 0.00011 0.00008 0.00001 0.00046 0.00046 0.00049 0.00094 0.00094 0.00009 -0.00011 -0.00019 0.00003 -0.00052 -0.00030 -0.00057 -0.00035 0.00017 -0.00003 -0.00006 -0.00002 -0.00004 0.00042 -0.00008 -0.00006 0.00001 0.00017 0.00000 -0.00006 -0.00007 0.00045 -0.00029 0.00035 -0.00025 -0.00013 -0.00017 0.00121 -0.00008 0.00045 -0.00110 0.00014 0.00014 -0.00013 -0.00005 -0.00017 0.00031 -0.00032 0.00039 -0.00009 0.00001 -0.00010 0.00008 -0.00017 0.00030 -0.00016 0.00032 0.00068 0.00059 -0.00041 -0.00196 0.00010 0.00011 0.00008 0.00001 0.00046 0.00046 0.00049 0.00094 0.00094 0.00009 -0.00011 -0.00019 0.00003 -0.00052 -0.00030 -0.00057 -0.00035 2.90311 2.78482 2.05422 2.06167 2.70625 2.72390 2.04836 2.91545 2.52705 2.81582 2.06566 2.06093 2.04816 2.04585 2.01455 2.04678 2.12833 2.01192 1.77011 2.29250 1.33797 2.38056 2.19432 2.41004 2.30477 2.36604 1.57473 2.02450 1.88377 2.06411 1.99108 1.90267 1.77401 2.21684 2.29221 -3.02068 0.36102 0.80324 -2.09824 -2.25439 0.40833 -0.35245 1.88855 1.28145 0.33121 -2.08185 -1.38054 2.77471 0.63490 0.30581 -1.82213 2.32125 -0.22493 2.90146 -0.03785 3.11991 2.05626 -1.06917 -1.95450 1.20326 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000024 0.001570 0.000407 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.861734e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 1 2 2 2 3 4 5 5 5 6 2 3 9 10 3 4 11 5 6 6 7 8 12 1.5362 1.4737 1.0871 1.091 1.4321 1.4412 1.084 1.5428 1.3372 1.49 1.0931 1.0906 1.0839 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 2 2 3 3 9 1 1 3 3 4 1 2 2 3 3 3 6 6 7 4 4 5 1 1 1 1 1 2 2 2 2 2 3 3 4 5 5 5 5 5 5 6 6 6 9 10 9 10 10 4 11 4 11 11 5 5 6 6 7 8 7 8 8 5 12 12 117.1925 115.4421 117.2521 121.9587 115.2817 101.4295 131.2812 76.6649 136.37 125.7884 138.0772 132.0457 135.5712 90.2283 116.0052 107.9146 118.2828 114.0582 109.0201 101.6426 127.0213 131.3293 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 9 9 10 10 9 10 4 11 1 3 11 1 1 1 2 2 2 2 2 3 3 7 7 8 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 5 5 5 5 5 2 2 2 2 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 4 11 4 11 5 5 5 5 6 6 6 6 7 8 6 7 8 5 12 4 12 4 12 4 -173.0623 20.6676 46.0315 -120.2386 -129.2059 23.3618 -20.1701 108.3185 73.4163 18.9709 -119.2855 -79.0996 158.9524 36.3507 17.4936 -104.4543 132.9439 -12.893 166.2477 -2.1577 178.7559 117.8449 -61.2415 -111.952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 132 A 126 A 126 222 132 21 21 209.6129967302 12 12 12 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 0.000000 1.536168 0.000000 1.473679 1.432106 0.000000 2.305277 1.441201 1.782106 0.000000 2.816980 2.718583 1.542819 2.193727 0.000000 3.103531 2.572520 2.149101 1.337248 1.489973 0.000000 3.669559 3.391954 2.248113 3.001335 1.093098 2.226725 0.000000 3.041351 3.429671 2.145909 2.922671 1.090629 2.175869 1.778029 0.000000 1.087079 2.251180 2.195588 3.319316 3.603676 4.117309 4.302436 3.755777 0.000000 1.091000 2.233847 2.250341 2.505962 3.225156 3.232458 4.233851 3.220733 1.839846 0.000000 2.394178 1.083992 2.339496 2.253727 3.601817 3.411171 4.076313 4.415289 2.770687 3.137046 0.000000 4.117099 3.546471 3.232031 2.169894 2.351124 1.083877 2.872914 2.845467 5.159675 4.089134 4.300422 0.000000 C6H6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:6,5,1,4,2,3/CRV:1.3,4.3/rA:12CCCC3CC3HHHHHH/rB:s1;s1s2;s2s3;s3;s4s5;s5;s5;s1;s1;s2;s6;/rC:;;;;;;;;;;;; 8.4856610 4.2733208 3.3929679 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 126 RedAO= T EigKep= 8.83D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 132 132 132 132 132 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -231.967645705034 -231.967645705 1 2.310597138986e+02 -9.565166805583e+02 2.838763242244e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6678834603 LenY= 6678816738 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using compressed storage, NAtomX= 12. Will process 13 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 3535 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=54993422. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 5.65D-15 2.56D-09 XBig12= 5.30D+01 4.84D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.65D-15 2.56D-09 XBig12= 1.67D+01 8.53D-01. 36 vectors produced by pass 2 Test12= 5.65D-15 2.56D-09 XBig12= 2.58D-01 1.13D-01. 36 vectors produced by pass 3 Test12= 5.65D-15 2.56D-09 XBig12= 1.78D-03 9.02D-03. 36 vectors produced by pass 4 Test12= 5.65D-15 2.56D-09 XBig12= 1.14D-05 6.85D-04. 36 vectors produced by pass 5 Test12= 5.65D-15 2.56D-09 XBig12= 4.13D-08 2.83D-05. 22 vectors produced by pass 6 Test12= 5.65D-15 2.56D-09 XBig12= 1.18D-10 1.18D-06. 3 vectors produced by pass 7 Test12= 5.65D-15 2.56D-09 XBig12= 4.67D-13 8.49D-08. 1 vectors produced by pass 8 Test12= 5.65D-15 2.56D-09 XBig12= 1.93D-15 5.99D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 242 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 60.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 74.355 2.559 59.887 1.594 2.766 46.095 91.354 3.445 93.966 3.546 9.785 61.053 (Enter /gpfs0/gaus/projects/G16C/g16/l716.exe) PT565S Wed Feb 7 20:29:53 2024 -10.59796 -10.57246 -10.56426 -10.56368 -10.55911 -10.55240 -1.05332 -0.89965 -0.77673 -0.71481 -0.65027 -0.60220 -0.56160 -0.51817 -0.50369 -0.48188 -0.46097 -0.39273 -0.37138 -0.30644 -0.24941 0.01679 0.04307 0.09542 0.10772 0.12353 0.13378 0.13843 0.15454 0.18118 0.19040 0.23745 0.25592 0.29125 0.31059 0.36475 0.37424 0.40554 0.41188 0.42311 0.46484 0.46967 0.48498 0.50665 0.51775 0.54663 0.55317 0.55899 0.59237 0.60632 0.62074 0.63177 0.63918 0.64886 0.68225 0.68903 0.70634 0.71505 0.75646 0.80023 0.81978 0.87458 0.90321 0.93529 1.03426 1.07108 1.19594 1.25216 1.26130 1.29754 1.35925 1.43737 1.48339 1.50432 1.60760 1.61301 1.61687 1.65126 1.70998 1.74003 1.75170 1.80182 1.81545 1.82852 1.86077 1.90992 1.92406 1.97893 1.98902 2.04055 2.09941 2.16022 2.25316 2.27926 2.33344 2.36472 2.42628 2.47102 2.53838 2.55638 2.67316 2.73684 2.81826 2.86306 2.88023 2.92004 3.00199 3.06083 3.11518 3.22425 3.25072 3.31810 3.39248 3.42653 3.46650 3.63240 3.81176 4.00341 4.09022 4.22821 23.44347 23.66134 23.79880 23.88820 24.05494 24.29003 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C C C H H H H H H -0.444058 -0.240827 0.012378 -0.004338 -0.517311 -0.229176 0.248001 0.256494 0.240879 0.224145 0.233268 0.220544 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 C C C C C C 0.020966 -0.007559 0.012378 -0.004338 -0.012816 -0.008631 0.00000 -1.62494467e-02 -3.01910846e-01 -7.81703242e-02 7.43546819e+01 2.55890672e+00 5.98874021e+01 1.59355519e+00 2.76626536e+00 4.60954984e+01 -7.3247 -0.0002 0.0003 0.0008 9.6646 13.9057 212.4155 289.4898 343.7019 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 212.4116 289.4889 343.7015 471.2923 557.8655 740.1339 804.2786 874.6172 940.8307 969.5996 988.8852 1015.3446 1030.9837 1070.2147 1087.6698 1126.4875 1171.2696 1224.1180 1274.2449 1311.9620 1440.8580 1488.9986 1541.3461 1726.0970 3078.2088 3090.0002 3138.8730 3185.6222 3192.2716 3207.2443 3.2772 2.4354 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