Gaussian 16 GINC-SGE73 SINDYJUL title ES64L-G16RevC.01 16-May-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:9,1,4,2,3,5/CRV:3.3,5.3/rA:12CCC3C3CHHHCHHH/rB:s1;s2;s3;s1s2s3s4;s1;s1;s2;s4;s9;s9;s9;/rC:;;;;;;;;;;;; /gpfs0/gaus/projects/G16C/g16/g16 Output=/local/gaus/sindyjul/Opt_Reac_Iso_196_DB/Opt_Reac_Iso_196_DB.log chk=Opt_Reac_Iso_196 nproc=32 mem=100gb #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 1 2 3 4 5 6 7 8 9 10 11 12 12 12 12 12 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 0 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 R14 1 1 1 1 2 2 2 3 3 4 4 9 9 9 2 5 6 7 3 5 8 4 5 5 9 10 11 12 1.5274 1.5114 1.0909 1.0872 1.5147 1.4227 1.0802 1.3131 1.7204 1.5079 1.4762 1.0944 1.0933 1.0916 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 5 5 6 1 1 3 5 2 3 5 1 1 2 4 4 4 10 10 11 1 1 1 1 1 2 2 2 2 3 4 4 5 5 5 9 9 9 9 9 9 6 7 6 7 7 3 8 8 8 4 9 9 3 4 4 10 11 12 11 12 12 116.3899 117.3181 120.6485 116.6631 116.3015 98.4072 135.5089 124.4648 138.173 108.5866 145.4746 136.3886 90.6579 122.4402 103.3186 110.5939 110.6915 109.7437 107.9731 108.821 108.9657 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 6 6 7 7 6 6 7 7 1 8 8 2 9 9 3 3 3 5 5 5 1 1 1 1 1 1 1 1 2 2 2 3 4 4 4 4 4 4 4 4 2 2 2 2 5 5 5 5 3 3 5 4 5 5 9 9 9 9 9 9 3 8 3 8 3 4 3 4 4 4 4 9 1 2 10 11 12 10 11 12 -46.8286 118.3493 168.7782 -26.044 51.4862 14.0663 -157.6026 164.9774 -66.8345 125.7245 -112.4794 168.1652 -106.6934 -172.558 -102.979 137.3984 17.0889 45.8005 -73.8222 165.8683 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 222 132 201.8783795312 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= 6.27D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Berny optimization. local minimum Step number 5 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00930 0.01129 0.02146 0.02637 0.03862 0.04173 0.07047 0.07529 0.07569 0.08952 0.09783 0.12152 0.16003 0.16016 0.16280 0.18296 0.19672 0.23311 0.26292 0.28050 0.32301 0.34228 0.34359 0.34542 0.34672 0.34707 0.35130 0.35702 0.38050 0.54115 -1.03936911e-06 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2.88757 2.85994 2.05717 2.05028 2.86545 2.69203 2.03645 2.47365 3.25487 2.86052 2.78561 2.06384 2.06193 2.05894 2.03276 2.04567 2.10321 2.03146 2.03460 1.71942 2.36765 2.16935 2.40721 1.90065 2.54570 2.37759 1.58293 2.13176 1.79952 1.92962 1.93093 1.91628 1.88441 1.90000 1.90192 -0.81458 2.07458 2.94008 -0.45395 0.90306 0.25163 -2.74997 2.88178 -1.16073 2.19377 -1.96352 2.94037 -1.87185 -3.01808 -1.80494 2.39158 0.29171 0.80996 -1.27670 2.90661 -0.00002 -0.00004 0.00007 0.00008 -0.00030 0.00007 0.00005 0.00009 -0.00007 -0.00007 -0.00002 0.00004 0.00003 0.00005 0.00000 0.00005 0.00003 0.00002 -0.00007 -0.00004 0.00001 0.00002 -0.00001 0.00005 0.00007 -0.00004 -0.00011 -0.00007 -0.00005 0.00000 -0.00005 0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00006 0.00003 0.00006 0.00003 -0.00001 -0.00003 0.00000 0.00002 -0.00006 -0.00001 -0.00005 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00031 0.00018 0.00026 0.00029 -0.00073 0.00033 0.00040 -0.00015 0.00026 0.00087 0.00013 0.00031 0.00029 0.00032 0.00020 -0.00030 -0.00003 -0.00023 0.00017 0.00004 0.00036 -0.00041 -0.00021 0.00062 0.00128 -0.00050 -0.00048 -0.00115 -0.00042 0.00003 -0.00012 0.00005 0.00005 -0.00003 0.00003 0.00040 0.00027 0.00023 0.00009 0.00059 0.00043 0.00044 0.00028 0.00081 0.00078 -0.00050 0.00080 -0.00153 -0.00103 -0.00110 -0.00109 -0.00108 0.00182 0.00182 0.00183 -0.00006 -0.00007 -0.00008 -0.00006 -0.00069 0.00026 -0.00021 -0.00006 -0.00017 -0.00016 -0.00020 -0.00016 -0.00018 -0.00015 0.00002 0.00040 0.00024 0.00033 -0.00063 -0.00009 -0.00033 0.00042 -0.00003 0.00019 0.00011 -0.00013 -0.00026 -0.00017 -0.00024 -0.00001 -0.00026 0.00016 0.00010 -0.00004 0.00005 -0.00023 -0.00016 0.00034 0.00040 0.00011 0.00021 -0.00018 -0.00009 -0.00005 0.00003 -0.00065 -0.00008 -0.00018 0.00003 0.00022 0.00027 0.00027 0.00007 0.00011 0.00011 -0.00036 0.00011 0.00017 0.00024 -0.00142 0.00059 0.00019 -0.00022 0.00010 0.00071 -0.00007 0.00015 0.00011 0.00017 0.00022 0.00010 0.00021 0.00010 -0.00046 -0.00005 0.00003 0.00001 -0.00024 0.00081 0.00138 -0.00063 -0.00075 -0.00132 -0.00067 0.00002 -0.00038 0.00021 0.00015 -0.00007 0.00008 0.00017 0.00010 0.00056 0.00050 0.00070 0.00064 0.00026 0.00019 0.00076 0.00081 -0.00115 0.00073 -0.00170 -0.00099 -0.00087 -0.00083 -0.00082 0.00188 0.00193 0.00194 2.88720 2.86005 2.05734 2.05051 2.86403 2.69262 2.03664 2.47344 3.25497 2.86123 2.78554 2.06400 2.06204 2.05911 2.03298 2.04577 2.10342 2.03156 2.03414 1.71937 2.36768 2.16936 2.40697 1.90146 2.54709 2.37696 1.58218 2.13043 1.79885 1.92964 1.93055 1.91649 1.88455 1.89992 1.90200 -0.81441 2.07468 2.94064 -0.45345 0.90376 0.25227 -2.74972 2.88197 -1.15997 2.19459 -1.96467 2.94110 -1.87355 -3.01907 -1.80581 2.39075 0.29090 0.81185 -1.27477 2.90855 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000298 0.000059 0.001733 0.000486 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.114270e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 1 2 2 2 3 3 4 4 9 9 9 2 5 6 7 3 5 8 4 5 5 9 10 11 12 1.528 1.5134 1.0886 1.085 1.5163 1.4246 1.0776 1.309 1.7224 1.5137 1.4741 1.0921 1.0911 1.0895 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 A20 A21 2 2 5 5 6 1 1 3 5 2 3 5 1 1 2 4 4 4 10 10 11 1 1 1 1 1 2 2 2 2 3 4 4 5 5 5 9 9 9 9 9 9 6 7 6 7 7 3 8 8 8 4 9 9 3 4 4 10 11 12 11 12 12 116.4687 117.208 120.5051 116.3943 116.5742 98.5154 135.6565 124.2946 137.9231 108.8991 145.8581 136.226 90.695 122.1406 103.1047 110.559 110.6341 109.7949 107.9685 108.8618 108.9717 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 6 6 7 7 6 6 7 7 1 8 8 2 9 9 3 3 3 5 5 1 1 1 1 1 1 1 1 2 2 2 3 4 4 4 4 4 4 4 2 2 2 2 5 5 5 5 3 3 5 4 5 5 9 9 9 9 9 3 8 3 8 3 4 3 4 4 4 4 9 1 2 10 11 12 10 11 -46.6719 118.8648 168.454 -26.0093 51.7413 14.4172 -157.5619 165.1139 -66.505 125.694 -112.5016 168.4707 -107.2491 -172.9233 -103.4153 137.0275 16.7139 46.4074 -73.1498 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:9,1,4,2,3,5/CRV:3.3,5.3/rA:12CCC3C3CHHHCHHH/rB:s1;s2;s3;s1s2s3s4;s1;s1;s2;s4;s9;s9;s9;/rC:;;;;;;;;;;;; 0.000000 1.527357 0.000000 2.302957 1.514693 0.000000 2.646323 2.299200 1.313069 0.000000 1.511373 1.422719 1.720364 1.507903 0.000000 1.090947 2.237011 2.487172 2.908047 2.270564 0.000000 1.087152 2.244727 3.327144 3.582884 2.222792 1.850165 0.000000 2.419450 1.080249 2.305024 3.179828 2.341268 3.158334 2.831029 0.000000 3.858091 3.766326 2.664082 1.476218 2.770629 3.930534 4.735646 4.648525 0.000000 3.873749 4.197561 3.256835 2.124501 3.060311 3.796854 4.658380 5.189792 1.094413 0.000000 4.511421 4.298443 3.374837 2.124866 3.203583 4.777387 5.271273 5.061472 1.093300 1.769596 0.000000 4.542605 4.312398 2.951928 2.111793 3.582556 4.444822 5.517718 5.140322 1.091639 1.777715 1.778414 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:9,1,4,2,3,5/CRV:3.3,5.3/rA:12CCC3C3CHHHCHHH/rB:s1;s2;s3;s1s2s3s4;s1;s1;s2;s4;s9;s9;s9;/rC:;;;;;;;;;;;; 11.1344276 2.9786974 2.6605718 -10.58788 -10.58311 -10.58171 -10.57272 -10.55798 -10.55414 -1.07159 -0.88667 -0.81228 -0.70768 -0.63627 -0.59278 -0.53983 -0.52758 -0.50222 -0.47243 -0.44940 -0.40667 -0.39133 -0.31716 -0.26433 0.00310 0.04152 0.08809 0.10341 0.11800 0.14480 0.14872 0.15100 0.18627 0.19791 0.22648 0.24991 0.26413 0.30974 0.34547 0.36025 0.38015 0.38897 0.41201 0.45344 0.46207 0.47581 0.48858 0.50436 0.50886 0.52221 0.57967 0.58116 0.59775 0.60897 0.62878 0.63617 0.64855 0.65176 0.68235 0.68494 0.71015 0.73930 0.78767 0.83519 0.88601 0.89050 0.90562 0.99630 1.08459 1.16284 1.24344 1.26536 1.32682 1.37074 1.41797 1.50195 1.50944 1.54934 1.56374 1.57401 1.60984 1.64404 1.67711 1.74294 1.77968 1.78821 1.81242 1.87596 1.89660 1.92766 1.96680 2.00244 2.09556 2.14952 2.15082 2.19466 2.24712 2.31840 2.36070 2.42620 2.49219 2.51674 2.54396 2.58543 2.66295 2.79488 2.85233 2.87028 2.91583 2.98564 3.03031 3.14966 3.18315 3.19616 3.22131 3.26760 3.35132 3.40185 3.60343 3.71821 3.91993 4.09982 4.22563 23.42681 23.65737 23.74618 23.81194 24.02085 24.39554 1-A. 0.2613 0.5849 -0.1221 0.6521 -29.9198 -36.4354 -39.1027 0.9712 0.8547 1.8996 5.2328 -1.2828 -3.9500 0.9712 0.8547 1.8996 4.6884 2.3406 0.6275 -2.9535 0.3210 -3.0980 1.9744 1.8130 -1.1376 -1.8762 -477.2046 -140.2757 -90.3692 0.7174 9.2574 5.8405 5.7577 -2.7002 5.7312 -96.0435 -94.0764 -38.5058 1.4564 4.6743 -0.7546 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:9,1,4,2,3,5/CRV:3.3,5.3/rA:12CCC3C3CHHHCHHH/rB:s1;s2;s3;s1s2s3s4;s1;s1;s2;s4;s9;s9;s9;/rC:;;;;;;;;;;;; 0.000000 1.528034 0.000000 2.306585 1.516333 0.000000 2.649391 2.301861 1.309000 0.000000 1.513414 1.424561 1.722403 1.513721 0.000000 1.088606 2.236685 2.490096 2.904877 2.268940 0.000000 1.084959 2.242329 3.327414 3.583409 2.219784 1.849037 0.000000 2.418984 1.077643 2.302609 3.178490 2.338725 3.158468 2.828937 0.000000 3.860516 3.766929 2.660906 1.474082 2.772485 3.928284 4.735279 4.644429 0.000000 3.876200 4.197399 3.253231 2.120469 3.061335 3.794270 4.659273 5.185325 1.092139 0.000000 4.508037 4.293811 3.366830 2.120632 3.198664 4.769536 5.264461 5.052011 1.091128 1.765947 0.000000 4.547043 4.314623 2.951638 2.108991 3.585573 4.446702 5.519007 5.137647 1.089547 1.774616 1.775008 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:9,1,4,2,3,5/CRV:3.3,5.3/rA:12CCC3C3CHHHCHHH/rB:s1;s2;s3;s1s2s3s4;s1;s1;s2;s4;s9;s9;s9;/rC:;;;;;;;;;;;; 11.1346223 2.9770449 2.6586650 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= 6.19D-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 1.02798366e-01 2.30103886e-01 -4.80439824e-02 1 2 3 4 5 6 7 8 9 10 11 12 6 6 6 6 6 1 1 1 6 1 1 1 -0.001806238 0.001836363 0.001332463 -0.002592732 -0.001922561 -0.000798306 0.003230046 0.000994597 -0.001129597 0.000323390 -0.001654360 0.002067355 -0.000327270 0.000903531 -0.000940917 0.000174146 -0.000111575 -0.001401415 0.001009709 -0.000823538 0.000363825 0.001248333 0.001233575 0.000553874 0.000261677 0.000094690 0.000108203 -0.000128183 -0.001362624 -0.000473265 -0.000725445 0.000043565 0.001240270 -0.000667432 0.000768336 -0.000922491 0.003230046 0.001229858 (Enter /gpfs0/gaus/projects/G16C/g16/l716.exe) Closed 1 1 1 -231.973069396691 -231.973075571177 -0.000006174486 -231.973075811293 -0.000000240117 -231.973076060142 -0.000000248849 -231.973076099773 -0.000000039631 -231.973076106858 -0.000000007085 -231.973076108155 -0.000000001297 -231.973076108363 -0.000000000208 -231.973076108391 -0.000000000028 -231.973076108394 -0.000000000004 -231.973076108 10 2.310743208592e+02 -9.409142199750e+02 2.760109998967e+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) PT493.700S 2024-05-16T16:34:23.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C C H H H C H H H -0.459271 -0.246126 -0.070253 0.066244 -0.023045 0.224083 0.241193 0.243219 -0.740957 0.253090 0.256812 0.255012 0.00000 -10.58807 -10.58294 -10.58130 -10.57249 -10.55748 -10.55359 -1.07032 -0.88722 -0.81287 -0.70800 -0.63629 -0.59259 -0.54016 -0.52796 -0.50295 -0.47303 -0.45001 -0.40613 -0.39136 -0.31702 -0.26440 0.00282 0.04275 0.08820 0.10371 0.11810 0.14487 0.14889 0.15113 0.18581 0.19757 0.22648 0.24974 0.26401 0.30920 0.34537 0.35990 0.38105 0.38902 0.41192 0.45400 0.46291 0.47638 0.48871 0.50448 0.50927 0.52259 0.57994 0.58135 0.59838 0.60992 0.62937 0.63655 0.64874 0.65216 0.68219 0.68581 0.71045 0.73954 0.78861 0.83633 0.88760 0.89118 0.90632 0.99574 1.08457 1.16189 1.24288 1.26642 1.32653 1.37007 1.41818 1.50110 1.50984 1.54989 1.56366 1.57302 1.60932 1.64248 1.67641 1.74184 1.77830 1.78809 1.81271 1.87489 1.89578 1.92819 1.96595 2.00189 2.09641 2.14777 2.15115 2.19525 2.24794 2.31841 2.36233 2.42900 2.49360 2.51569 2.54561 2.58962 2.66328 2.79387 2.84988 2.86984 2.91587 2.98614 3.02971 3.14957 3.18186 3.20008 3.22477 3.27035 3.35313 3.40043 3.60001 3.72181 3.92155 4.09843 4.22323 23.42632 23.65537 23.74581 23.80872 24.01472 24.41058 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C C H H H C H H H -0.460304 -0.246113 -0.070612 0.068379 -0.026548 0.224725 0.241925 0.243747 -0.742061 0.253824 0.257596 0.255441 0.00000 1.10710288e-01 2.24880366e-01 -3.83680471e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2814 0.5716 -0.0975 0.6445 -29.9015 -36.4196 -39.1053 0.9690 0.8602 1.9102 5.2407 -1.2775 -3.9632 0.9690 0.8602 1.9102 4.8611 2.3221 0.7299 -2.9187 0.3430 -3.1194 1.9973 1.7773 -1.1144 -1.8699 -477.0770 -140.2316 -90.2861 0.6477 9.3866 5.8476 5.8023 -2.7270 5.7502 -96.0324 -94.0927 -38.4546 1.4290 4.6662 -0.7257 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -231.9730761 6.285E-9 1.222E-4 3.8966362,-0.9506216,-2.9460146,0.7156611,0.6449748,1.4198939 C01 [X(C6H6)] 0.110916 0.2247871 -0.0383205 0.000164857 -0.000271049 -0.000107659 0.000294367 -0.000127070 0.000202903 -0.000417777 0.000106425 -0.000138867 0.000034304 0.000010972 0.000053345 0.000118755 0.000095885 -0.000079444 -0.000029267 0.000085378 0.000060059 -0.000080347 0.000081967 0.000054821 -0.000062891 -0.000003295 -0.000020604 -0.000037160 0.000015364 -0.000048429 -0.000000220 0.000037057 0.000029026 -0.000014862 -0.000015786 -0.000038219 0.000030242 -0.000015847 0.000033069 72.0642 AuxInfo=1/0/N:9,1,4,2,3,5/CRV:3.3,5.3/rA:12CCC3C3CHHHCHHH/rB:s1;s2;s3;s1s2s3s4;s1;s1;s2;s4;s9;s9;s9;/rC:;;;;;;;;;;;; Gaussian 16 GINC-SGE73 SINDYJUL title 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:9,1,4,2,3,5/CRV:3.3,5.3/rA:12CCC3C3CHHHCHHH/rB:s1;s2;s3;s1s2s3s4;s1;s1;s2;s4;s9;s9;s9;/rC:;;;;;;;;;;;; title 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 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /gpfs0/gaus/projects/G16C/g16/l101.exe) Structure from the checkpoint file: "Opt_Reac_Iso_196_DB.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 1 2 2 2 3 3 4 4 9 9 9 2 5 6 7 3 5 8 4 5 5 9 10 11 12 1.528 1.5134 1.0886 1.085 1.5163 1.4246 1.0776 1.309 1.7224 1.5137 1.4741 1.0921 1.0911 1.0895 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 5 5 6 1 1 3 5 2 3 5 1 1 2 4 4 4 10 10 11 1 1 1 1 1 2 2 2 2 3 4 4 5 5 5 9 9 9 9 9 9 6 7 6 7 7 3 8 8 8 4 9 9 3 4 4 10 11 12 11 12 12 116.4687 117.208 120.5051 116.3943 116.5742 98.5154 135.6565 124.2946 137.9231 108.8991 145.8581 136.226 90.695 122.1406 103.1047 110.559 110.6341 109.7949 107.9685 108.8618 108.9717 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 6 6 7 7 6 6 7 7 1 8 8 2 9 9 3 3 3 5 5 5 1 1 1 1 1 1 1 1 2 2 2 3 4 4 4 4 4 4 4 4 2 2 2 2 5 5 5 5 3 3 5 4 5 5 9 9 9 9 9 9 3 8 3 8 3 4 3 4 4 4 4 9 1 2 10 11 12 10 11 12 -46.6719 118.8648 168.454 -26.0093 51.7413 14.4172 -157.5619 165.1139 -66.505 125.694 -112.5016 168.4707 -107.2491 -172.9233 -103.4153 137.0275 16.7139 46.4074 -73.1498 166.5367 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. 0.00147 0.00490 0.01326 0.01859 0.02979 0.03439 0.04425 0.05074 0.05455 0.05700 0.06279 0.06410 0.09992 0.10890 0.12617 0.15173 0.15738 0.16491 0.18709 0.24079 0.25989 0.29770 0.33866 0.34396 0.35074 0.35222 0.36097 0.36279 0.37832 0.54012 Angle between quadratic step and forces= 59.10 degrees. 1 2 3 0.00133526 0.00000174 0.00000000 0.00000192 0.00000079 0.00000079 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2.88757 2.85994 2.05717 2.05028 2.86545 2.69203 2.03645 2.47365 3.25487 2.86052 2.78561 2.06384 2.06193 2.05894 2.03276 2.04567 2.10321 2.03146 2.03460 1.71942 2.36765 2.16935 2.40721 1.90065 2.54570 2.37759 1.58293 2.13176 1.79952 1.92962 1.93093 1.91628 1.88441 1.90000 1.90192 -0.81458 2.07458 2.94008 -0.45395 0.90306 0.25163 -2.74997 2.88178 -1.16073 2.19377 -1.96352 2.94037 -1.87185 -3.01808 -1.80494 2.39158 0.29171 0.80996 -1.27670 2.90661 -0.00002 -0.00004 0.00007 0.00008 -0.00030 0.00007 0.00005 0.00009 -0.00007 -0.00007 -0.00002 0.00004 0.00003 0.00005 0.00000 0.00005 0.00003 0.00002 -0.00007 -0.00004 0.00001 0.00002 -0.00001 0.00005 0.00007 -0.00004 -0.00011 -0.00007 -0.00005 0.00000 -0.00005 0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00006 0.00003 0.00006 0.00003 -0.00001 -0.00003 0.00000 0.00002 -0.00006 -0.00001 -0.00005 -0.00001 0.00001 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 -0.00018 -0.00003 0.00022 0.00028 -0.00339 0.00148 0.00013 -0.00051 -0.00005 0.00139 -0.00015 0.00013 0.00006 0.00014 0.00036 0.00043 0.00030 0.00079 -0.00132 -0.00026 -0.00129 0.00174 -0.00105 0.00187 0.00172 -0.00098 -0.00147 -0.00259 -0.00153 -0.00006 -0.00045 0.00032 0.00021 -0.00015 0.00013 0.00039 0.00161 0.00170 0.00292 0.00156 0.00141 0.00068 0.00054 0.00157 0.00109 -0.00458 -0.00082 -0.00086 0.00039 0.00149 0.00156 0.00148 0.00309 0.00316 0.00308 -0.00018 -0.00003 0.00022 0.00028 -0.00339 0.00148 0.00013 -0.00051 -0.00005 0.00139 -0.00015 0.00013 0.00006 0.00014 0.00036 0.00043 0.00030 0.00079 -0.00132 -0.00026 -0.00129 0.00174 -0.00105 0.00187 0.00172 -0.00098 -0.00147 -0.00259 -0.00153 -0.00006 -0.00045 0.00032 0.00021 -0.00015 0.00013 0.00039 0.00161 0.00170 0.00292 0.00156 0.00141 0.00068 0.00053 0.00157 0.00109 -0.00458 -0.00082 -0.00086 0.00039 0.00149 0.00156 0.00148 0.00309 0.00316 0.00308 2.88739 2.85991 2.05738 2.05056 2.86206 2.69351 2.03658 2.47314 3.25482 2.86191 2.78546 2.06398 2.06200 2.05908 2.03312 2.04610 2.10351 2.03225 2.03328 1.71916 2.36636 2.17110 2.40616 1.90251 2.54743 2.37661 1.58146 2.12916 1.79799 1.92956 1.93048 1.91661 1.88462 1.89985 1.90204 -0.81419 2.07619 2.94178 -0.45103 0.90461 0.25304 -2.74929 2.88232 -1.15916 2.19487 -1.96810 2.93955 -1.87271 -3.01769 -1.80344 2.39314 0.29319 0.81306 -1.27354 2.90969 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000298 0.000059 0.004526 0.001336 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.265324e-06 6-311G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 132 A 126 A 126 222 132 21 21 201.8558231108 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 1.528034 0.000000 2.306585 1.516333 0.000000 2.649391 2.301861 1.309000 0.000000 1.513414 1.424561 1.722403 1.513721 0.000000 1.088606 2.236685 2.490096 2.904877 2.268940 0.000000 1.084959 2.242329 3.327414 3.583409 2.219784 1.849037 0.000000 2.418984 1.077643 2.302609 3.178490 2.338725 3.158468 2.828937 0.000000 3.860516 3.766929 2.660906 1.474082 2.772485 3.928284 4.735279 4.644429 0.000000 3.876200 4.197399 3.253231 2.120469 3.061335 3.794270 4.659273 5.185325 1.092139 0.000000 4.508037 4.293811 3.366830 2.120632 3.198664 4.769536 5.264461 5.052011 1.091128 1.765947 0.000000 4.547043 4.314623 2.951638 2.108991 3.585573 4.446702 5.519007 5.137647 1.089547 1.774616 1.775008 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:9,1,4,2,3,5/CRV:3.3,5.3/rA:12CCC3C3CHHHCHHH/rB:s1;s2;s3;s1s2s3s4;s1;s1;s2;s4;s9;s9;s9;/rC:;;;;;;;;;;;; 11.1346223 2.9770449 2.6586650 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= 6.19D-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 -231.973076108395 -231.973076108 1 2.310743214573e+02 -9.409142197589e+02 2.760109990824e+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. 3570 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=62649385. 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= 4.10D+01 2.65D+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= 9.96D+00 5.50D-01. 36 vectors produced by pass 2 Test12= 5.65D-15 2.56D-09 XBig12= 1.55D-01 7.36D-02. 36 vectors produced by pass 3 Test12= 5.65D-15 2.56D-09 XBig12= 9.27D-04 6.93D-03. 36 vectors produced by pass 4 Test12= 5.65D-15 2.56D-09 XBig12= 4.93D-06 2.72D-04. 36 vectors produced by pass 5 Test12= 5.65D-15 2.56D-09 XBig12= 1.91D-08 2.50D-05. 22 vectors produced by pass 6 Test12= 5.65D-15 2.56D-09 XBig12= 5.96D-11 1.17D-06. 3 vectors produced by pass 7 Test12= 5.65D-15 2.56D-09 XBig12= 2.29D-13 5.79D-08. 1 vectors produced by pass 8 Test12= 5.65D-15 2.56D-09 XBig12= 8.66D-16 4.20D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 242 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 60.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 74.756 -2.715 55.387 0.975 -4.887 50.348 85.449 -2.177 82.238 -0.405 -18.746 76.554 (Enter /gpfs0/gaus/projects/G16C/g16/l716.exe) PT556.600S 2024-05-16T16:34:42.000 -10.58807 -10.58294 -10.58130 -10.57249 -10.55748 -10.55359 -1.07032 -0.88722 -0.81287 -0.70800 -0.63629 -0.59259 -0.54016 -0.52796 -0.50295 -0.47303 -0.45001 -0.40613 -0.39136 -0.31702 -0.26440 0.00282 0.04275 0.08820 0.10371 0.11810 0.14487 0.14889 0.15113 0.18581 0.19757 0.22648 0.24974 0.26401 0.30920 0.34537 0.35990 0.38105 0.38902 0.41192 0.45400 0.46291 0.47638 0.48871 0.50448 0.50927 0.52259 0.57994 0.58135 0.59838 0.60992 0.62937 0.63655 0.64874 0.65216 0.68219 0.68581 0.71045 0.73954 0.78861 0.83633 0.88760 0.89118 0.90632 0.99574 1.08457 1.16189 1.24288 1.26642 1.32653 1.37007 1.41818 1.50110 1.50984 1.54989 1.56366 1.57302 1.60932 1.64248 1.67641 1.74184 1.77830 1.78809 1.81271 1.87489 1.89578 1.92819 1.96595 2.00189 2.09641 2.14777 2.15115 2.19525 2.24794 2.31841 2.36233 2.42900 2.49360 2.51569 2.54561 2.58962 2.66328 2.79387 2.84988 2.86984 2.91587 2.98614 3.02971 3.14957 3.18186 3.20008 3.22477 3.27035 3.35313 3.40043 3.60001 3.72181 3.92155 4.09843 4.22323 23.42632 23.65537 23.74581 23.80872 24.01472 24.41058 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C C H H H C H H H -0.460304 -0.246113 -0.070612 0.068379 -0.026548 0.224725 0.241925 0.243747 -0.742061 0.253825 0.257596 0.255441 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 9 C C C C C C 0.006347 -0.002366 -0.070612 0.068379 -0.026548 0.024800 0.00000 1.10710413e-01 2.24880374e-01 -3.83678817e-02 7.47558747e+01 -2.71463232e+00 5.53865627e+01 9.74789020e-01 -4.88707669e+00 5.03481403e+01 -13.4640 -2.0462 -0.0008 -0.0006 -0.0006 11.5218 145.8498 182.4518 297.5055 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 145.7716 182.4492 297.5053 384.8676 542.2876 598.2421 665.5379 808.3790 880.7503 927.6983 938.9868 1034.1198 1058.5957 1065.0993 1069.4115 1094.9284 1136.9776 1178.1973 1374.4655 1420.9761 1491.4276 1502.8630 1506.9125 1814.2333 3081.2321 3118.9640 3145.4283 3173.6301 3228.1155 3283.5734 1.0582 2.8608 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4.965906 11.434421 title ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2814 0.5716 -0.0975 0.6445 -29.9015 -36.4196 -39.1053 0.9690 0.8602 1.9102 5.2407 -1.2775 -3.9632 0.9690 0.8602 1.9102 4.8611 2.3221 0.7299 -2.9187 0.3430 -3.1194 1.9973 1.7773 -1.1144 -1.8699 -477.0769 -140.2315 -90.2861 0.6477 9.3866 5.8476 5.8023 -2.7270 5.7502 -96.0323 -94.0927 -38.4546 1.4290 4.6662 -0.7258 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -231.9730761 2.534E-9 1.222E-4 0.0960285 0.101775 -231.8713011 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