Gaussian 16 GINC-SGE72 SINDYJUL Title Card Required ES64L-G16RevC.01 14-Jun-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) FTS #p m062x 6-311g(d) opt=(ReadFC,ts,noeigentest,maxcycles=200,VeryTight) freqguess=read iop(1/152=200) geom=allcheck 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;7;8;9;4;5;6;10;11;12/rA:12nC0C0C0H0H0H0C0C0C0H0H0H0/rB:;;;;;;;;;;;/rC:-.6271,.0397,.1813;.2249,1.3394,.5163;-2.0167,-.4371,-.0178;-2.0545,-1.4892,-.3101;-2.592,-.3132,.9011;-2.5002,.1561,-.7954;1.6431,-.502,-.643;.5607,-.1013,.9594;.5951,.3973,-.5325;1.1263,-.4069,1.8211;1.4702,-1.5044,-1.0227;2.6732,-.16,-.561; /gpfs0/gaus/projects/G16C/g16/g16 Output=/local/gaus/sindyjul/TS_Reac_Iso_1457t_C78_3_VT/TS_Reac_Iso_1457t_C78_3_VT.log chk=TS_Reac_Iso_1457t nproc=32 mem=100gb #p m062x 6-311g(d) opt=(ReadFC,ts,noeigentest,maxcycles=200,VeryTight) 1/5=1,6=200,7=1,10=3,11=1,18=20,26=3,29=7,38=1,152=200/1,3 2/9=110,12=2,40=1/2 3/5=4,6=6,7=1,11=2,14=-4,25=1,30=1,71=1,74=-55,116=-2/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/5=1,6=200,7=1,11=1,18=20,26=3,152=200/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=1,11=2,14=-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 1/5=1,6=200,7=1,11=1,18=20,26=3,152=200/3(-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 Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 12 12 12 1 1 1 12 12 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 1 1 0 0 0 1 1 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /gpfs0/gaus/projects/G16C/g16/l101.exe) Structure from the checkpoint file: "TS_Reac_Iso_1457t_C78_3_VT.chk" Berny optimization. 0.10000e-02 0.10000e-05 F 132 A 126 A 222 132 204.9364448019 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= 6.28D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Berny optimization. saddle point Step number 3 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.02980 0.00119 0.00332 0.00728 0.01139 0.01449 0.03174 0.04451 0.04571 0.04803 0.09958 0.10672 0.11153 0.12541 0.13228 0.14597 0.15250 0.16084 0.24818 0.27432 0.32815 0.33963 0.34551 0.34697 0.35653 0.36050 0.36339 0.38501 0.40429 0.52613 1.343387207e-13 0.00000000e+00 Linear search 1 2 0.00000122 0.00000000 0.00000000 0.00000000 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 3.00427 2.80159 2.69665 2.75874 2.75448 2.06476 2.06198 2.06171 2.61812 2.05176 2.05692 2.97329 2.03162 2.48749 1.06995 2.53517 2.49436 1.95854 1.92265 1.91352 1.89268 1.89397 1.88059 2.10199 2.10133 2.05701 2.69751 2.56559 2.10974 2.30363 1.06680 1.45677 3.07656 -1.09603 0.97064 -1.11712 0.99348 3.06015 1.26585 -2.90674 -0.84007 2.17912 -0.31597 -1.72619 0.91919 2.39140 1.67939 -2.45528 -0.98307 -1.69508 -1.88139 0.67233 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 0.00000 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 0.00000 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 0.00000 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 3.00427 2.80159 2.69665 2.75874 2.75448 2.06476 2.06198 2.06171 2.61812 2.05176 2.05692 2.97329 2.03162 2.48749 1.06995 2.53517 2.49436 1.95854 1.92265 1.91352 1.89268 1.89397 1.88059 2.10199 2.10133 2.05701 2.69751 2.56559 2.10974 2.30363 1.06680 1.45677 3.07656 -1.09603 0.97064 -1.11712 0.99348 3.06015 1.26586 -2.90673 -0.84007 2.17912 -0.31597 -1.72619 0.91919 2.39140 1.67939 -2.45528 -0.98307 -1.69508 -1.88140 0.67233 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000004 0.000001 0.000002 0.000001 0.000006 0.000004 YES YES YES YES -1.326972e-13 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 1 2 3 3 3 7 7 7 8 8 2 3 8 9 9 4 5 6 9 11 12 9 10 1.5898 1.4825 1.427 1.4599 1.4576 1.0926 1.0912 1.091 1.3854 1.0857 1.0885 1.5734 1.0751 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 2 2 3 3 1 1 1 4 4 5 9 9 11 1 9 1 2 2 7 1 1 1 1 3 3 3 3 3 3 7 7 7 8 8 9 9 9 9 3 8 8 9 4 5 6 5 6 6 11 12 12 10 10 7 7 8 8 142.5226 61.3034 145.2545 142.9164 112.216 110.1596 109.6364 108.4426 108.5165 107.7497 120.4353 120.3975 117.8582 154.5559 146.9976 120.8791 131.9883 61.1232 83.4666 -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|-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 2 2 2 8 8 8 9 9 9 2 3 3 11 11 11 12 12 12 10 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 8 3 3 3 3 3 3 3 3 3 8 8 9 9 9 9 9 9 9 9 4 5 6 4 5 6 4 5 6 10 10 7 1 2 8 1 2 8 2 176.2737 -62.798 55.6134 -64.006 56.9223 175.3336 72.5281 -166.5436 -48.1323 124.8541 -18.1038 -98.9033 52.6655 137.0173 96.2221 -140.6775 -56.3257 -97.1209 -107.7959 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 1.589817 0.000000 1.482537 2.909638 0.000000 2.148562 3.725541 1.092623 0.000000 2.122093 3.288438 1.091152 1.771665 0.000000 2.115646 3.247602 1.091012 1.772359 1.762600 0.000000 2.475273 2.597377 3.713459 3.841629 4.511779 4.198067 0.000000 1.426959 1.544303 2.776801 3.221333 3.160288 3.537607 1.974869 0.000000 1.459861 1.457587 2.789765 3.260203 3.566147 3.115829 1.385405 1.573378 0.000000 2.441923 2.358974 3.641598 3.978822 3.831580 4.507203 2.519508 1.075095 2.543247 0.000000 2.869199 3.465044 3.782525 3.596045 4.649834 4.309643 1.085743 2.593161 2.150006 3.067507 0.000000 3.388640 3.066406 4.729405 4.917442 5.466547 5.188364 1.088472 2.603414 2.151692 2.850937 1.862262 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:1;2;3;7;8;9;4;5;6;10;11;12/rA:12nC0C0C0H0H0H0C0C0C0H0H0H0/rB:;;;;;;;;;;;/rC:-.6422,.0803,.0076;.2438,1.3071,-.4797;-2.0318,-.4364,.0184;-2.0988,-1.4321,.4632;-2.6791,.2376,.5818;-2.4124,-.4868,-1.0028;1.6606,-.8258,-.0442;.4627,.49,.8123;.6557,-.0818,-.6407;.9327,.8164,1.7224;1.4696,-1.8416,.2884;2.6959,-.4935,-.095; 8.3134422 3.5073209 3.0719066 -10.61727 -10.60482 -10.59961 -10.57198 -10.54495 -10.52690 -1.11255 -0.86200 -0.82736 -0.70727 -0.64551 -0.62377 -0.54329 -0.53383 -0.50023 -0.47997 -0.44981 -0.42807 -0.32697 -0.30337 -0.26471 -0.01378 0.06613 0.07287 0.09576 0.11827 0.13118 0.14508 0.14909 0.19348 0.20394 0.21604 0.24122 0.24759 0.29358 0.29852 0.33818 0.35261 0.38437 0.39397 0.42895 0.45539 0.47559 0.49310 0.51569 0.53263 0.56729 0.57836 0.60413 0.60667 0.61783 0.62432 0.63073 0.63579 0.65454 0.67258 0.68799 0.69741 0.72019 0.78339 0.87125 0.88837 0.97195 1.01362 1.04101 1.10224 1.14154 1.22359 1.28705 1.32599 1.38643 1.42565 1.47793 1.49796 1.53525 1.55174 1.58023 1.62373 1.65267 1.69219 1.74058 1.74884 1.77774 1.81280 1.84315 1.86905 1.91407 1.94445 1.97125 2.04021 2.11446 2.18983 2.24453 2.30058 2.31899 2.33851 2.39691 2.47944 2.52081 2.53777 2.59472 2.68989 2.81758 2.87651 2.91709 2.95265 2.97619 3.00436 3.18632 3.20145 3.21054 3.23447 3.30108 3.44237 3.52356 3.57182 3.61982 3.72329 4.05480 4.27152 23.50170 23.64382 23.78006 23.88096 24.09789 24.10709 1-A. 0.8520 -3.6226 2.0528 4.2501 -30.7169 -41.8554 -35.7320 -1.5888 1.7820 3.5400 5.3845 -5.7540 0.3695 -1.5888 1.7820 3.5400 4.4307 -22.5851 6.2846 -0.4200 -4.1992 2.1948 0.0045 -0.6864 7.6856 1.0786 -379.7173 -192.6026 -94.2070 -6.5872 1.8390 -7.9797 9.4164 9.1721 11.2994 -96.2045 -82.9143 -47.2484 3.7541 2.3675 2.0799 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;7;8;9;4;5;6;10;11;12/rA:12nC0C0C0H0H0H0C0C0C0H0H0H0/rB:;;;;;;;;;;;/rC:-.6271,.0398,.1814;.2249,1.3395,.5163;-2.0167,-.4371,-.0178;-2.0545,-1.4892,-.3101;-2.5921,-.3132,.901;-2.5,.1561,-.7954;1.6431,-.5019,-.643;.5608,-.1013,.9593;.595,.3974,-.5326;1.1264,-.4072,1.8209;1.4699,-1.5044,-1.0224;2.6732,-.16,-.5609; 0.000000 1.589790 0.000000 1.482535 2.909676 0.000000 2.148643 3.725607 1.092625 0.000000 2.122156 3.288597 1.091154 1.771659 0.000000 2.115494 3.247462 1.091011 1.772365 1.762603 0.000000 2.475226 2.597306 3.713323 3.841530 4.511759 4.197762 0.000000 1.427004 1.544379 2.776863 3.221403 3.160562 3.537521 1.974587 0.000000 1.459865 1.457606 2.789675 3.260158 3.566182 3.115490 1.385447 1.573399 0.000000 2.441895 2.359164 3.641543 3.978721 3.831767 4.507063 2.519238 1.075087 2.543347 0.000000 2.868986 3.464875 3.782163 3.595698 4.649546 4.309193 1.085742 2.592700 2.149951 3.066941 0.000000 3.388644 3.066434 4.729323 4.917359 5.466596 5.188120 1.088473 2.603177 2.151823 2.850715 1.862280 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:1;2;3;7;8;9;4;5;6;10;11;12/rA:12nC0C0C0H0H0H0C0C0C0H0H0H0/rB:;;;;;;;;;;;/rC:-.6423,.0804,.0076;.2438,1.3072,-.4795;-2.0318,-.4363,.0184;-2.0988,-1.4322,.463;-2.6792,.2375,.5819;-2.4122,-.4865,-1.0029;1.6605,-.8258,-.0444;.4628,.4897,.8124;.6556,-.0817,-.6409;.9328,.8157,1.7227;1.4693,-1.8415,.2882;2.6958,-.4936,-.095; 8.3134041 3.5074372 3.0720527 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= 6.29D-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 3.35193378e-01 -1.42524572e+00 8.07641382e-01 1 2 3 4 5 6 7 8 9 10 11 12 6 6 6 1 1 1 6 6 6 1 1 1 -0.000022567 0.000016877 -0.000003902 0.000005038 0.000011883 -0.000000872 0.000007621 -0.000017550 0.000004294 -0.000009434 -0.000002711 -0.000000357 -0.000004927 -0.000003433 -0.000000355 0.000014997 0.000005864 0.000000721 0.000039578 0.000017420 -0.000017548 0.000009708 0.000004137 0.000043146 -0.000029233 -0.000010164 -0.000027867 -0.000006621 -0.000017225 -0.000008676 -0.000010721 0.000001173 0.000009935 0.000006562 -0.000006271 0.000001480 0.000043146 0.000015234 (Enter /gpfs0/gaus/projects/G16C/g16/l716.exe) Closed 1 1 1 -231.915341797772 -231.915341797808 -0.000000000036 -231.915341797809 -0.000000000001 -231.915341798 3 2.310236204838e+02 -9.467874817997e+02 2.789111104006e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13389719947 LenY= 13389702082 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) PT198.200S 2024-06-14T15:48:45.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C H H H C C C H H H -0.023163 -0.162659 -0.785571 0.232219 0.247113 0.245724 -0.435438 -0.180932 0.079728 0.269398 0.258809 0.254771 0.00000 -10.61726 -10.60484 -10.59962 -10.57198 -10.54495 -10.52690 -1.11254 -0.86200 -0.82735 -0.70728 -0.64550 -0.62377 -0.54329 -0.53382 -0.50023 -0.47996 -0.44981 -0.42807 -0.32696 -0.30338 -0.26471 -0.01378 0.06613 0.07285 0.09576 0.11827 0.13118 0.14509 0.14910 0.19348 0.20395 0.21605 0.24120 0.24758 0.29359 0.29850 0.33816 0.35262 0.38436 0.39398 0.42894 0.45540 0.47560 0.49308 0.51568 0.53259 0.56730 0.57836 0.60412 0.60666 0.61783 0.62430 0.63074 0.63578 0.65453 0.67258 0.68798 0.69740 0.72019 0.78336 0.87128 0.88836 0.97194 1.01363 1.04100 1.10219 1.14164 1.22356 1.28705 1.32601 1.38644 1.42564 1.47793 1.49798 1.53523 1.55173 1.58023 1.62373 1.65265 1.69218 1.74059 1.74878 1.77773 1.81278 1.84310 1.86904 1.91407 1.94449 1.97124 2.04017 2.11439 2.18982 2.24454 2.30062 2.31897 2.33849 2.39686 2.47944 2.52081 2.53773 2.59466 2.68985 2.81758 2.87645 2.91706 2.95263 2.97621 3.00444 3.18635 3.20144 3.21056 3.23445 3.30107 3.44243 3.52362 3.57186 3.61985 3.72322 4.05478 4.27155 23.50171 23.64383 23.77999 23.88092 24.09781 24.10695 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C H H H C C C H H H -0.023147 -0.162648 -0.785553 0.232214 0.247115 0.245716 -0.435401 -0.181015 0.079714 0.269407 0.258814 0.254783 0.00000 3.35286478e-01 -1.42570862e+00 8.07388008e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8522 -3.6238 2.0522 4.2508 -30.7169 -41.8585 -35.7298 -1.5899 1.7820 3.5379 5.3848 -5.7568 0.3719 -1.5899 1.7820 3.5379 4.4334 -22.5908 6.2853 -0.4231 -4.2007 2.1965 0.0061 -0.6865 7.6810 1.0784 -379.6933 -192.6129 -94.1994 -6.5916 1.8347 -7.9802 9.4097 9.1756 11.2936 -96.2058 -82.9096 -47.2512 3.7518 2.3642 2.0769 (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 -231.9153418 4.045E-9 4.44E-7 4.2010418,-5.1643493,0.9633075,-1.4227927,0.0699236,-1.6216531 C01 [X(C6H6)] 0.3921778 -1.5926806 -0.3263474 -0.000000116 -0.000000180 0.000000070 -0.000000433 -0.000000182 0.000000775 0.000000012 -0.000000502 -0.000000118 0.000000346 -0.000000342 -0.000000632 0.000000013 -0.000001088 -0.000000049 -0.000000096 -0.000000221 0.000000176 0.000000057 0.000000832 -0.000000093 0.000000022 -0.000000289 0.000000123 -0.000000166 0.000000521 0.000000300 0.000000040 -0.000000562 -0.000000039 0.000000347 0.000000964 -0.000000614 -0.000000028 0.000001049 0.000000100 72.0642 AuxInfo=1/0/N:1;2;3;7;8;9;4;5;6;10;11;12/rA:12nC0C0C0H0H0H0C0C0C0H0H0H0/rB:;;;;;;;;;;;/rC:-.6271,.0398,.1814;.2249,1.3395,.5163;-2.0167,-.4371,-.0178;-2.0545,-1.4892,-.3101;-2.5921,-.3132,.901;-2.5,.1561,-.7954;1.6431,-.5019,-.643;.5608,-.1013,.9593;.595,.3974,-.5326;1.1264,-.4072,1.8209;1.4699,-1.5044,-1.0224;2.6732,-.16,-.5609; Gaussian 16 GINC-SGE72 SINDYJUL Title Card Required ES64L-G16RevC.01 30 C1[X(C6H6)] RM062X 6-311G(d) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RM062X/6-311G(d) Freq 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;7;8;9;4;5;6;10;11;12/rA:12nC0C0C0H0H0H0C0C0C0H0H0H0/rB:;;;;;;;;;;;/rC:-.6271,.0398,.1814;.2249,1.3395,.5163;-2.0167,-.4371,-.0178;-2.0545,-1.4892,-.3101;-2.5921,-.3132,.901;-2.5,.1561,-.7954;1.6431,-.5019,-.643;.5608,-.1013,.9593;.595,.3974,-.5326;1.1264,-.4072,1.8209;1.4699,-1.5044,-1.0224;2.6732,-.16,-.5609; 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 1 1 1 12 12 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 1 1 0 0 0 1 1 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /gpfs0/gaus/projects/G16C/g16/l101.exe) Structure from the checkpoint file: "TS_Reac_Iso_1457t_C78_3_VT.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 1 2 3 3 3 7 7 7 8 8 2 3 8 9 9 4 5 6 9 11 12 9 10 1.5898 1.4825 1.427 1.4599 1.4576 1.0926 1.0912 1.091 1.3854 1.0857 1.0885 1.5734 1.0751 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 2 2 3 3 1 1 1 4 4 5 9 9 11 1 9 1 2 2 7 1 1 1 1 3 3 3 3 3 3 7 7 7 8 8 9 9 9 9 3 8 8 9 4 5 6 5 6 6 11 12 12 10 10 7 7 8 8 142.5226 61.3034 145.2545 142.9164 112.216 110.1596 109.6364 108.4426 108.5165 107.7497 120.4353 120.3975 117.8582 154.5559 146.9976 120.8791 131.9883 61.1232 83.4666 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 2 2 2 8 8 8 9 9 9 2 3 3 11 11 11 12 12 12 10 10 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 8 8 3 3 3 3 3 3 3 3 3 8 8 9 9 9 9 9 9 9 9 9 4 5 6 4 5 6 4 5 6 10 10 7 1 2 8 1 2 8 2 7 176.2737 -62.798 55.6134 -64.006 56.9223 175.3336 72.5281 -166.5436 -48.1323 124.8541 -18.1038 -98.9033 52.6655 137.0173 96.2221 -140.6775 -56.3257 -97.1209 -107.7959 38.5219 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. saddle point 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. -0.02971 0.00117 0.00332 0.00730 0.01141 0.01447 0.03175 0.04451 0.04571 0.04802 0.09958 0.10671 0.11155 0.12541 0.13228 0.14599 0.15249 0.16084 0.24818 0.27432 0.32814 0.33963 0.34551 0.34697 0.35653 0.36050 0.36339 0.38501 0.40421 0.52606 A19 A16 D12 D10 D11 1 0.50518 0.31475 0.30470 0.30065 0.29922 D17 D13 A17 D14 D20 Angle between quadratic step and forces= 90.00 degrees. 1 0.00000098 0.00000000 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 3.00427 2.80159 2.69665 2.75874 2.75448 2.06476 2.06198 2.06171 2.61812 2.05176 2.05692 2.97329 2.03162 2.48749 1.06995 2.53517 2.49436 1.95854 1.92265 1.91352 1.89268 1.89397 1.88059 2.10199 2.10133 2.05701 2.69751 2.56559 2.10974 2.30363 1.06680 1.45677 3.07656 -1.09603 0.97064 -1.11712 0.99348 3.06015 1.26585 -2.90674 -0.84007 2.17912 -0.31597 -1.72619 0.91919 2.39140 1.67939 -2.45528 -0.98307 -1.69508 -1.88139 0.67233 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 0.00000 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 0.00000 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 0.00000 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 3.00427 2.80159 2.69665 2.75874 2.75448 2.06476 2.06198 2.06171 2.61812 2.05176 2.05692 2.97329 2.03162 2.48749 1.06995 2.53517 2.49436 1.95854 1.92265 1.91352 1.89268 1.89397 1.88059 2.10199 2.10133 2.05701 2.69751 2.56559 2.10974 2.30363 1.06680 1.45677 3.07656 -1.09603 0.97064 -1.11712 0.99348 3.06015 1.26585 -2.90674 -0.84007 2.17912 -0.31597 -1.72619 0.91919 2.39140 1.67939 -2.45528 -0.98307 -1.69508 -1.88139 0.67233 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000003 0.000001 0.000002 0.000001 0.000006 0.000004 YES YES YES YES -9.335060e-14 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 1 2 3 3 3 7 7 7 8 8 2 3 8 9 9 4 5 6 9 11 12 9 10 1.5898 1.4825 1.427 1.4599 1.4576 1.0926 1.0912 1.091 1.3854 1.0857 1.0885 1.5734 1.0751 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 2 2 3 3 1 1 1 4 4 5 9 9 11 1 9 1 2 2 7 1 1 1 1 3 3 3 3 3 3 7 7 7 8 8 9 9 9 9 3 8 8 9 4 5 6 5 6 6 11 12 12 10 10 7 7 8 8 142.5226 61.3034 145.2545 142.9164 112.216 110.1596 109.6364 108.4426 108.5165 107.7497 120.4353 120.3975 117.8582 154.5559 146.9976 120.8791 131.9883 61.1232 83.4666 -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|-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 2 2 2 8 8 8 9 9 9 2 3 3 11 11 11 12 12 12 10 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 8 3 3 3 3 3 3 3 3 3 8 8 9 9 9 9 9 9 9 9 4 5 6 4 5 6 4 5 6 10 10 7 1 2 8 1 2 8 2 176.2737 -62.798 55.6134 -64.006 56.9223 175.3336 72.5281 -166.5436 -48.1323 124.8541 -18.1038 -98.9033 52.6655 137.0173 96.2221 -140.6775 -56.3257 -97.1209 -107.7959 -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|-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 21 204.9374091175 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 1.589790 0.000000 1.482535 2.909676 0.000000 2.148643 3.725607 1.092625 0.000000 2.122156 3.288597 1.091154 1.771659 0.000000 2.115494 3.247462 1.091011 1.772365 1.762603 0.000000 2.475226 2.597306 3.713323 3.841530 4.511759 4.197762 0.000000 1.427004 1.544379 2.776863 3.221403 3.160562 3.537521 1.974587 0.000000 1.459865 1.457606 2.789675 3.260158 3.566182 3.115490 1.385447 1.573399 0.000000 2.441895 2.359164 3.641543 3.978721 3.831767 4.507063 2.519238 1.075087 2.543347 0.000000 2.868986 3.464875 3.782163 3.595698 4.649546 4.309193 1.085742 2.592700 2.149951 3.066941 0.000000 3.388644 3.066434 4.729323 4.917359 5.466596 5.188120 1.088473 2.603177 2.151823 2.850715 1.862280 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:1;2;3;7;8;9;4;5;6;10;11;12/rA:12nC0C0C0H0H0H0C0C0C0H0H0H0/rB:;;;;;;;;;;;/rC:-.6423,.0804,.0076;.2438,1.3072,-.4795;-2.0318,-.4363,.0184;-2.0988,-1.4322,.463;-2.6792,.2375,.5819;-2.4122,-.4865,-1.0029;1.6605,-.8258,-.0444;.4628,.4897,.8124;.6556,-.0817,-.6409;.9328,.8157,1.7227;1.4693,-1.8415,.2882;2.6958,-.4936,-.095; 8.3134041 3.5074372 3.0720527 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= 6.29D-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 -231.915341797809 -231.915341798 1 2.310236202924e+02 -9.467874847500e+02 2.789111135423e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13389719947 LenY= 13389702082 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. 3549 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=62649364. 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= 13421772800 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= 4.33D+01 2.90D+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= 7.70D+00 7.26D-01. 36 vectors produced by pass 2 Test12= 5.65D-15 2.56D-09 XBig12= 1.40D-01 5.55D-02. 36 vectors produced by pass 3 Test12= 5.65D-15 2.56D-09 XBig12= 1.12D-03 6.60D-03. 36 vectors produced by pass 4 Test12= 5.65D-15 2.56D-09 XBig12= 6.17D-06 3.33D-04. 36 vectors produced by pass 5 Test12= 5.65D-15 2.56D-09 XBig12= 2.63D-08 1.84D-05. 24 vectors produced by pass 6 Test12= 5.65D-15 2.56D-09 XBig12= 7.91D-11 1.91D-06. 3 vectors produced by pass 7 Test12= 5.65D-15 2.56D-09 XBig12= 2.53D-13 1.06D-07. 3 vectors produced by pass 8 Test12= 5.65D-15 2.56D-09 XBig12= 9.87D-16 4.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 246 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 60.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 72.991 -5.971 59.909 0.730 -2.582 48.760 86.920 -11.986 82.152 1.739 -3.884 70.242 (Enter /gpfs0/gaus/projects/G16C/g16/l716.exe) PT570.600S 2024-06-14T15:49:04.000 -10.61726 -10.60484 -10.59962 -10.57198 -10.54495 -10.52690 -1.11254 -0.86200 -0.82735 -0.70728 -0.64550 -0.62377 -0.54329 -0.53382 -0.50023 -0.47996 -0.44981 -0.42807 -0.32696 -0.30338 -0.26471 -0.01378 0.06613 0.07285 0.09576 0.11827 0.13118 0.14509 0.14910 0.19348 0.20395 0.21605 0.24120 0.24758 0.29359 0.29850 0.33816 0.35262 0.38436 0.39398 0.42894 0.45540 0.47560 0.49308 0.51568 0.53259 0.56730 0.57836 0.60412 0.60666 0.61783 0.62430 0.63074 0.63578 0.65453 0.67258 0.68798 0.69740 0.72019 0.78336 0.87128 0.88836 0.97194 1.01363 1.04100 1.10219 1.14164 1.22356 1.28705 1.32601 1.38644 1.42564 1.47793 1.49798 1.53523 1.55173 1.58023 1.62373 1.65265 1.69218 1.74059 1.74878 1.77773 1.81278 1.84310 1.86904 1.91407 1.94449 1.97124 2.04017 2.11439 2.18982 2.24454 2.30062 2.31897 2.33849 2.39686 2.47944 2.52081 2.53773 2.59466 2.68985 2.81758 2.87645 2.91706 2.95263 2.97621 3.00444 3.18635 3.20144 3.21056 3.23445 3.30107 3.44243 3.52362 3.57186 3.61985 3.72322 4.05478 4.27155 23.50171 23.64383 23.77999 23.88092 24.09781 24.10695 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C H H H C C C H H H -0.023147 -0.162648 -0.785553 0.232214 0.247115 0.245716 -0.435401 -0.181015 0.079714 0.269407 0.258814 0.254783 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 7 8 9 C C C C C C -0.023147 -0.162648 -0.060509 0.078197 0.088393 0.079714 0.00000 3.35285967e-01 -1.42570880e+00 8.07388841e-01 7.29908525e+01 -5.97120654e+00 5.99090836e+01 7.30127283e-01 -2.58230705e+00 4.87597694e+01 -495.0912 -9.4986 -5.5895 -0.0007 -0.0006 0.0001 11.6569 158.6292 165.2928 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 -495.0906 158.5942 165.2897 292.4337 379.0789 472.6310 636.7052 722.1040 737.3644 810.3412 879.3347 953.3995 975.7917 1036.2731 1091.5478 1103.3884 1124.1176 1202.1187 1416.0396 1431.4318 1504.9381 1511.0417 1534.4131 1668.3746 3071.8583 3137.0322 3139.0670 3155.0631 3245.1608 3333.1623 4.7681 1.0498 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8522 -3.6238 2.0522 4.2508 -30.7169 -41.8585 -35.7298 -1.5899 1.7820 3.5379 5.3848 -5.7568 0.3719 -1.5899 1.7820 3.5379 4.4334 -22.5908 6.2853 -0.4231 -4.2007 2.1965 0.0061 -0.6865 7.6810 1.0784 -379.6933 -192.6129 -94.1994 -6.5916 1.8347 -7.9802 9.4097 9.1756 11.2936 -96.2058 -82.9096 -47.2512 3.7518 2.3642 2.0769 (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 -231.9153418 1.96E-9 4.44E-7 0.0931499 0.0989465 -231.8163953 -231.8154511 -231.8510065 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