Gaussian 16 GINC-SGE70 SINDYJUL Title Card Required ES64L-G16RevC.01 11-Dec-2023 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) 72.0642 0 1 AuxInfo=1/0/N:10,8,1,6,3,2/CRV:1.3,2.2,4.3/rA:12CCCHHC3HC2HC3HH/rB:s1;s1s2;s1;s1;s2;s2;s3s6;s3;s6;s10;s10;/rC:;;;;;;;;;;;; /gpfs0/gaus/projects/G16C/g16/g16 Output=/local/gaus/sindyjul/TS_Iso178_C810_VT/TS_Iso178_C810_VT.log chk=TS_Iso_178_Path1 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=3,38=1,152=200/1,3 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=-55,116=-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=2,25=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 1 2 3 4 5 6 7 8 9 10 11 12 12 12 12 1 1 12 1 12 1 12 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 0 0 0 1 1 0 1 0 1 0 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. 0.10000e-02 0.10000e-05 F 132 A 126 A 222 132 207.6505575571 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= 1.06D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Berny optimization. saddle point Step number 22 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.03379 0.00793 0.01063 0.01891 0.02024 0.02335 0.02927 0.03103 0.03309 0.03896 0.04219 0.04715 0.05637 0.09780 0.10966 0.11604 0.14481 0.15223 0.15717 0.20761 0.26765 0.28198 0.30480 0.35539 0.35565 0.36761 0.37082 0.37185 0.38108 0.48619 8.135853102e-15 0.00000000e+00 Linear search 1 0.00000096 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 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 D26 D27 2.84970 2.79651 2.05356 2.04696 2.93131 2.77007 2.04143 2.95681 2.04281 2.67356 2.59472 2.05620 2.03752 2.07611 1.99633 2.07863 2.02156 2.01825 1.87225 2.17225 1.37664 2.26361 2.23714 1.89914 2.18684 1.64709 2.14687 2.16546 1.83271 2.37907 1.54765 1.39545 2.14184 2.08033 2.05902 -0.79480 2.29123 3.00085 -0.19630 0.44837 -2.43304 2.97963 0.09821 -0.16549 2.20861 -2.45109 -0.07699 -0.70102 -2.52030 0.18919 -1.63009 2.49886 0.67957 1.20670 0.17091 -2.19116 -0.18688 2.22089 -0.20788 3.00306 -2.13701 1.07392 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.84970 2.79651 2.05356 2.04696 2.93131 2.77007 2.04143 2.95681 2.04281 2.67356 2.59472 2.05620 2.03752 2.07611 1.99633 2.07863 2.02156 2.01825 1.87225 2.17225 1.37664 2.26361 2.23714 1.89915 2.18684 1.64709 2.14687 2.16546 1.83271 2.37907 1.54765 1.39545 2.14184 2.08033 2.05902 -0.79480 2.29123 3.00085 -0.19630 0.44838 -2.43304 2.97963 0.09821 -0.16549 2.20861 -2.45109 -0.07700 -0.70102 -2.52030 0.18919 -1.63009 2.49886 0.67958 1.20670 0.17091 -2.19116 -0.18688 2.22089 -0.20788 3.00306 -2.13701 1.07392 |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 -1.581692e-12 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 3 6 6 10 10 2 3 4 5 3 6 7 8 9 8 10 11 12 1.508 1.4798 1.0867 1.0832 1.5512 1.4659 1.0803 1.5647 1.081 1.4148 1.3731 1.0881 1.0782 -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 A20 A21 A22 2 2 3 3 4 1 1 3 3 6 1 1 2 2 8 2 2 8 3 6 6 11 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 8 10 10 10 4 5 4 5 5 6 7 6 7 7 8 9 8 9 9 8 10 10 6 11 12 12 118.9524 114.3812 119.0967 115.8266 115.6372 107.2721 124.4609 78.8755 129.6953 128.1784 108.813 125.2969 94.3712 123.0068 124.0718 105.0067 136.3106 88.6737 79.9535 122.7182 119.1941 117.9731 -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|-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 D25 D26 4 4 5 5 4 4 5 5 6 6 7 7 1 1 3 3 7 7 1 2 9 2 10 2 2 8 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 6 6 6 6 6 2 2 2 2 3 3 3 3 3 3 3 3 6 6 6 6 6 6 8 8 8 8 8 10 10 10 6 7 6 7 8 9 8 9 8 9 8 9 8 10 8 10 8 10 6 6 6 3 3 11 12 11 -45.5389 131.2776 171.9362 -11.2473 25.69 -139.4031 170.7204 5.6273 -9.4817 126.5442 -140.4373 -4.4114 -40.1653 -144.4025 10.8401 -93.3972 143.174 38.9368 69.139 9.7924 -125.544 -10.7073 127.2479 -11.9105 172.0625 -122.4419 -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|-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:10,8,1,6,3,2/CRV:1.3,2.2,4.3/rA:12CCCHHC3HC2HC3HH/rB:s1;s1s2;s1;s1;s2;s2;s3s6;s3;s6;s10;s10;/rC:;;;;;;;;;;;; 0.000000 1.507974 0.000000 1.479891 1.551168 0.000000 1.086700 2.245315 2.221470 0.000000 1.083200 2.190051 2.181721 1.836532 0.000000 2.394803 1.465911 1.917644 2.663711 3.373620 0.000000 2.298835 1.080277 2.390401 3.132502 2.574943 2.296458 0.000000 2.476118 2.285680 1.564620 2.621876 3.468038 1.414746 3.270510 0.000000 2.281924 2.324205 1.081009 3.143918 2.579539 2.809490 2.832031 2.347761 0.000000 3.693298 2.635378 2.836965 3.984591 4.632607 1.373112 3.184956 1.948159 3.433302 0.000000 4.299228 3.029299 3.340534 4.783693 5.101913 2.164320 3.243966 2.818541 3.682884 1.088098 0.000000 4.384251 3.543305 3.548898 4.462397 5.399605 2.119510 4.203658 2.258160 4.174350 1.078206 1.856648 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:10,8,1,6,3,2/CRV:1.3,2.2,4.3/rA:12CCCHHC3HC2HC3HH/rB:s1;s1s2;s1;s1;s2;s2;s3s6;s3;s6;s10;s10;/rC:;;;;;;;;;;;; 10.4153558 3.6535502 3.1965206 -10.58417 -10.57946 -10.57082 -10.56942 -10.56678 -10.55490 -1.05466 -0.90894 -0.75440 -0.72807 -0.67287 -0.59283 -0.56223 -0.54626 -0.50482 -0.46830 -0.42627 -0.40667 -0.36397 -0.30779 -0.27265 0.01298 0.03378 0.08002 0.10042 0.11932 0.12704 0.14258 0.15145 0.15868 0.20580 0.21577 0.24279 0.29591 0.31390 0.33176 0.34735 0.36999 0.39303 0.42311 0.45494 0.47142 0.48219 0.48861 0.50777 0.52921 0.53874 0.56586 0.58633 0.60788 0.61423 0.62701 0.63534 0.64672 0.66981 0.68347 0.68862 0.72506 0.74886 0.76195 0.84409 0.89346 0.90268 0.96652 0.99630 1.10627 1.14036 1.19619 1.27900 1.32426 1.42828 1.43911 1.47279 1.50753 1.56916 1.59901 1.61084 1.65161 1.68807 1.70673 1.72041 1.74964 1.81642 1.84345 1.89502 1.91333 1.95237 1.99095 2.01692 2.05711 2.07758 2.13237 2.17546 2.20783 2.23237 2.33061 2.38395 2.39902 2.44730 2.61998 2.64470 2.68492 2.79831 2.81525 2.85136 2.88600 3.01017 3.07862 3.11087 3.19675 3.22914 3.29324 3.32285 3.46049 3.53139 3.61236 3.80123 3.90598 4.03591 4.25732 23.47359 23.69185 23.84397 23.87138 23.89816 24.22291 1-A. -0.9865 2.4397 1.3131 2.9409 -31.7305 -41.0481 -35.4341 1.6546 0.1884 0.4966 4.3404 -4.9772 0.6368 1.6546 0.1884 0.4966 0.4440 15.3358 3.9197 -4.7412 2.5497 1.5923 -2.7526 -0.2045 4.1667 0.5018 -363.6241 -160.3928 -82.2524 -3.4654 -1.4321 7.2941 1.0773 1.0650 -1.8273 -97.7279 -79.0640 -39.0580 6.9391 0.5256 4.0869 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:10,8,1,6,3,2/CRV:1.3,2.2,4.3/rA:12CCCHHC3HC2HC3HH/rB:s1;s1s2;s1;s1;s2;s2;s3s6;s3;s6;s10;s10;/rC:;;;;;;;;;;;; 0.000000 1.507998 0.000000 1.479848 1.551182 0.000000 1.086696 2.245336 2.221463 0.000000 1.083205 2.189979 2.181733 1.836532 0.000000 2.394879 1.465859 1.917677 2.663886 3.373622 0.000000 2.298835 1.080277 2.390341 3.132525 2.574775 2.296376 0.000000 2.476197 2.285684 1.564675 2.622035 3.468159 1.414787 3.270470 0.000000 2.281936 2.324141 1.081011 3.143978 2.579644 2.809386 2.831818 2.347760 0.000000 3.693464 2.635305 2.837315 3.984838 4.632697 1.373066 3.184713 1.948591 3.433540 0.000000 4.299435 3.029300 3.340991 4.783949 5.102021 2.164331 3.243737 2.818993 3.683244 1.088097 0.000000 4.384359 3.543211 3.549051 4.462634 5.399670 2.119454 4.203459 2.258345 4.174383 1.078210 1.856632 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:10,8,1,6,3,2/CRV:1.3,2.2,4.3/rA:12CCCHHC3HC2HC3HH/rB:s1;s1s2;s1;s1;s2;s2;s3s6;s3;s6;s10;s10;/rC:;;;;;;;;;;;; 10.4148525 3.6533521 3.1962322 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= 1.06D-03 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 -3.88108012e-01 9.59834052e-01 5.16599109e-01 1 2 3 4 5 6 7 8 9 10 11 12 6 6 6 1 1 6 1 6 1 6 1 1 -0.000002535 -0.000029010 0.000013340 0.000018315 -0.000003191 -0.000009338 -0.000040546 0.000013366 -0.000031174 -0.000000279 0.000002505 0.000001123 -0.000000639 0.000013480 -0.000002579 -0.000014693 -0.000003106 0.000025551 0.000005382 -0.000001846 0.000000626 0.000031853 0.000000882 0.000006601 0.000008359 0.000005858 0.000004089 -0.000010516 0.000006850 -0.000016959 0.000001956 -0.000012686 0.000009534 0.000003342 0.000006896 -0.000000815 0.000040546 0.000014241 (Enter /gpfs0/gaus/projects/G16C/g16/l716.exe) Closed 1 1 1 -231.957990951702 -231.957990952155 -0.000000000452 -231.957990952186 -0.000000000032 -231.957990952195 -0.000000000009 -231.957990952195 0.000000000000 -231.957990952 5 2.310606843575e+02 -9.525017309795e+02 2.818365489114e+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) PT1911.700S 2023-12-11T14:51:02.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C H H C H C H C H H -0.440316 -0.306722 -0.261529 0.248243 0.257925 0.118549 0.231649 -0.117754 0.254514 -0.497880 0.231739 0.281583 0.00000 -10.58415 -10.57946 -10.57081 -10.56941 -10.56679 -10.55493 -1.05465 -0.90892 -0.75442 -0.72807 -0.67287 -0.59283 -0.56223 -0.54627 -0.50481 -0.46831 -0.42628 -0.40667 -0.36398 -0.30777 -0.27266 0.01301 0.03369 0.08001 0.10041 0.11931 0.12705 0.14258 0.15145 0.15867 0.20580 0.21576 0.24281 0.29593 0.31390 0.33178 0.34737 0.36998 0.39302 0.42311 0.45492 0.47143 0.48216 0.48860 0.50778 0.52920 0.53874 0.56586 0.58632 0.60790 0.61424 0.62700 0.63534 0.64673 0.66980 0.68346 0.68862 0.72509 0.74887 0.76202 0.84407 0.89339 0.90263 0.96648 0.99631 1.10615 1.14042 1.19619 1.27901 1.32419 1.42832 1.43908 1.47283 1.50749 1.56919 1.59899 1.61083 1.65158 1.68805 1.70666 1.72040 1.74959 1.81644 1.84346 1.89501 1.91333 1.95234 1.99096 2.01693 2.05720 2.07754 2.13238 2.17546 2.20786 2.23234 2.33057 2.38391 2.39898 2.44729 2.62009 2.64470 2.68490 2.79836 2.81524 2.85134 2.88603 3.01005 3.07855 3.11085 3.19675 3.22906 3.29324 3.32283 3.46041 3.53133 3.61234 3.80127 3.90600 4.03590 4.25729 23.47355 23.69177 23.84399 23.87144 23.89818 24.22295 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C H H C H C H C H H -0.440309 -0.306717 -0.261575 0.248251 0.257933 0.118496 0.231652 -0.117722 0.254520 -0.497836 0.231748 0.281561 0.00000 -3.88158162e-01 9.59998830e-01 5.16598073e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9866 2.4401 1.3131 2.9413 -31.7301 -41.0495 -35.4342 1.6539 0.1896 0.4976 4.3411 -4.9782 0.6371 1.6539 0.1896 0.4976 0.4441 15.3403 3.9199 -4.7400 2.5526 1.5925 -2.7543 -0.2040 4.1664 0.5021 -363.6506 -160.4219 -82.2444 -3.4747 -1.4222 7.2981 1.0795 1.0665 -1.8250 -97.7322 -79.0692 -39.0603 6.9409 0.5268 4.0860 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -231.957991 5.657E-9 5.18E-7 3.2259707,-3.702269,0.4762983,1.2345333,0.142948,0.3520427 C01 [X(C6H6)] -0.3883634 0.9576183 0.5208446 0.000000099 0.000000474 -0.000000805 0.000000183 0.000000181 -0.000000217 -0.000000342 -0.000000118 -0.000000375 0.000000634 -0.000000213 -0.000000643 -0.000000020 0.000000139 -0.000001281 0.000000332 -0.000000328 0.000000295 -0.000000129 0.000000100 -0.000000508 0.000000090 -0.000000007 0.000000453 -0.000000863 0.000000321 -0.000000291 0.000000101 -0.000000148 0.000000980 -0.000000318 -0.000000110 0.000001067 0.000000232 -0.000000290 0.000001323 72.0642 AuxInfo=1/0/N:10,8,1,6,3,2/CRV:1.3,2.2,4.3/rA:12CCCHHC3HC2HC3HH/rB:s1;s1s2;s1;s1;s2;s2;s3s6;s3;s6;s10;s10;/rC:;;;;;;;;;;;; Gaussian 16 GINC-SGE70 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:10,8,1,6,3,2/CRV:1.3,2.2,4.3/rA:12CCCHHC3HC2HC3HH/rB:s1;s1s2;s1;s1;s2;s2;s3s6;s3;s6;s10;s10;/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 1 1 12 1 12 1 12 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 0 0 0 1 1 0 1 0 1 0 1 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 (Enter /gpfs0/gaus/projects/G16C/g16/l101.exe) Structure from the checkpoint file: "TS_Iso178_C810_VT.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 1 2 2 2 3 3 6 6 10 10 2 3 4 5 3 6 7 8 9 8 10 11 12 1.508 1.4798 1.0867 1.0832 1.5512 1.4659 1.0803 1.5647 1.081 1.4148 1.3731 1.0881 1.0782 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 4 1 1 3 3 6 1 1 2 2 8 2 2 8 3 6 6 11 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 8 10 10 10 4 5 4 5 5 6 7 6 7 7 8 9 8 9 9 8 10 10 6 11 12 12 118.9524 114.3812 119.0967 115.8266 115.6372 107.2721 124.4609 78.8755 129.6953 128.1784 108.813 125.2969 94.3712 123.0068 124.0718 105.0067 136.3106 88.6737 79.9535 122.7182 119.1941 117.9731 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 D26 D27 4 4 5 5 4 4 5 5 6 6 7 7 1 1 3 3 7 7 1 2 9 2 10 2 2 8 8 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 6 6 6 6 6 6 2 2 2 2 3 3 3 3 3 3 3 3 6 6 6 6 6 6 8 8 8 8 8 10 10 10 10 6 7 6 7 8 9 8 9 8 9 8 9 8 10 8 10 8 10 6 6 6 3 3 11 12 11 12 -45.5389 131.2776 171.9362 -11.2473 25.69 -139.4031 170.7204 5.6273 -9.4817 126.5442 -140.4373 -4.4114 -40.1653 -144.4025 10.8401 -93.3972 143.174 38.9368 69.139 9.7924 -125.544 -10.7073 127.2479 -11.9105 172.0625 -122.4419 61.5311 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|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. -0.02365 0.00851 0.01417 0.02067 0.02258 0.03094 0.03380 0.03768 0.04097 0.05185 0.05414 0.06085 0.10045 0.11253 0.11871 0.13177 0.15379 0.16370 0.17816 0.23858 0.27888 0.28999 0.31957 0.35579 0.35582 0.36793 0.37086 0.37179 0.38111 0.54882 D14 D27 D16 A18 D18 1 -0.42940 -0.42117 -0.37042 0.35990 -0.28817 D25 D26 A16 R10 D21 Angle between quadratic step and forces= 45.29 degrees. 1 0.00000061 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 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 D26 D27 2.84970 2.79651 2.05356 2.04696 2.93131 2.77007 2.04143 2.95681 2.04281 2.67356 2.59472 2.05620 2.03752 2.07611 1.99633 2.07863 2.02156 2.01825 1.87225 2.17225 1.37664 2.26361 2.23714 1.89914 2.18684 1.64709 2.14687 2.16546 1.83271 2.37907 1.54765 1.39545 2.14184 2.08033 2.05902 -0.79480 2.29123 3.00085 -0.19630 0.44837 -2.43304 2.97963 0.09821 -0.16549 2.20861 -2.45109 -0.07699 -0.70102 -2.52030 0.18919 -1.63009 2.49886 0.67957 1.20670 0.17091 -2.19116 -0.18688 2.22089 -0.20788 3.00306 -2.13701 1.07392 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.84970 2.79651 2.05356 2.04696 2.93131 2.77007 2.04143 2.95681 2.04281 2.67356 2.59472 2.05620 2.03752 2.07611 1.99633 2.07863 2.02156 2.01825 1.87225 2.17225 1.37664 2.26361 2.23714 1.89915 2.18684 1.64709 2.14687 2.16546 1.83271 2.37907 1.54765 1.39545 2.14184 2.08033 2.05902 -0.79480 2.29123 3.00085 -0.19630 0.44838 -2.43304 2.97963 0.09821 -0.16549 2.20861 -2.45109 -0.07699 -0.70102 -2.52030 0.18919 -1.63009 2.49886 0.67957 1.20670 0.17091 -2.19116 -0.18688 2.22089 -0.20788 3.00306 -2.13701 1.07392 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000002 0.000001 0.000002 0.000001 0.000006 0.000004 YES YES YES YES -1.014027e-12 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 3 6 6 10 10 2 3 4 5 3 6 7 8 9 8 10 11 12 1.508 1.4798 1.0867 1.0832 1.5512 1.4659 1.0803 1.5647 1.081 1.4148 1.3731 1.0881 1.0782 -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 A20 A21 A22 2 2 3 3 4 1 1 3 3 6 1 1 2 2 8 2 2 8 3 6 6 11 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 8 10 10 10 4 5 4 5 5 6 7 6 7 7 8 9 8 9 9 8 10 10 6 11 12 12 118.9524 114.3812 119.0967 115.8266 115.6372 107.2721 124.4609 78.8755 129.6953 128.1784 108.813 125.2969 94.3712 123.0068 124.0718 105.0067 136.3106 88.6737 79.9535 122.7182 119.1941 117.9731 -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|-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 D25 D26 4 4 5 5 4 4 5 5 6 6 7 7 1 1 3 3 7 7 1 2 9 2 10 2 2 8 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 6 6 6 6 6 2 2 2 2 3 3 3 3 3 3 3 3 6 6 6 6 6 6 8 8 8 8 8 10 10 10 6 7 6 7 8 9 8 9 8 9 8 9 8 10 8 10 8 10 6 6 6 3 3 11 12 11 -45.5389 131.2776 171.9362 -11.2473 25.69 -139.4031 170.7204 5.6273 -9.4817 126.5442 -140.4373 -4.4114 -40.1653 -144.4025 10.8401 -93.3972 143.174 38.9368 69.139 9.7924 -125.544 -10.7073 127.2479 -11.9105 172.0625 -122.4419 -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|-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 21 207.6465067584 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 1.507998 0.000000 1.479848 1.551182 0.000000 1.086696 2.245336 2.221463 0.000000 1.083205 2.189979 2.181733 1.836532 0.000000 2.394879 1.465859 1.917677 2.663886 3.373622 0.000000 2.298835 1.080277 2.390341 3.132525 2.574775 2.296376 0.000000 2.476197 2.285684 1.564675 2.622035 3.468159 1.414787 3.270470 0.000000 2.281936 2.324141 1.081011 3.143978 2.579644 2.809386 2.831818 2.347760 0.000000 3.693464 2.635305 2.837315 3.984838 4.632697 1.373066 3.184713 1.948591 3.433540 0.000000 4.299435 3.029300 3.340991 4.783949 5.102021 2.164331 3.243737 2.818993 3.683244 1.088097 0.000000 4.384359 3.543211 3.549051 4.462634 5.399670 2.119454 4.203459 2.258345 4.174383 1.078210 1.856632 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:10,8,1,6,3,2/CRV:1.3,2.2,4.3/rA:12CCCHHC3HC2HC3HH/rB:s1;s1s2;s1;s1;s2;s2;s3s6;s3;s6;s10;s10;/rC:;;;;;;;;;;;; 10.4148525 3.6533521 3.1962322 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= 1.06D-03 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 -231.957990952197 -231.957990952 1 2.310606843240e+02 -9.525017303161e+02 2.818365482814e+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= 4.95D+01 3.62D+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= 6.98D+00 6.32D-01. 36 vectors produced by pass 2 Test12= 5.65D-15 2.56D-09 XBig12= 1.56D-01 7.43D-02. 36 vectors produced by pass 3 Test12= 5.65D-15 2.56D-09 XBig12= 1.04D-03 6.48D-03. 36 vectors produced by pass 4 Test12= 5.65D-15 2.56D-09 XBig12= 5.42D-06 3.91D-04. 36 vectors produced by pass 5 Test12= 5.65D-15 2.56D-09 XBig12= 2.16D-08 1.74D-05. 26 vectors produced by pass 6 Test12= 5.65D-15 2.56D-09 XBig12= 8.24D-11 1.89D-06. 3 vectors produced by pass 7 Test12= 5.65D-15 2.56D-09 XBig12= 3.42D-13 1.05D-07. 1 vectors produced by pass 8 Test12= 5.65D-15 2.56D-09 XBig12= 1.06D-15 6.53D-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 59.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 79.272 1.659 54.212 1.498 2.132 45.676 95.175 4.804 77.392 2.458 -0.155 61.347 (Enter /gpfs0/gaus/projects/G16C/g16/l716.exe) PT582S 2023-12-11T14:51:21.000 -10.58415 -10.57946 -10.57081 -10.56941 -10.56679 -10.55493 -1.05465 -0.90892 -0.75442 -0.72807 -0.67287 -0.59283 -0.56223 -0.54627 -0.50481 -0.46831 -0.42628 -0.40667 -0.36398 -0.30777 -0.27266 0.01301 0.03369 0.08001 0.10041 0.11931 0.12705 0.14258 0.15145 0.15867 0.20580 0.21576 0.24281 0.29593 0.31390 0.33178 0.34737 0.36998 0.39302 0.42311 0.45492 0.47143 0.48216 0.48860 0.50778 0.52920 0.53874 0.56586 0.58632 0.60790 0.61424 0.62700 0.63534 0.64673 0.66980 0.68346 0.68862 0.72509 0.74887 0.76202 0.84407 0.89339 0.90263 0.96648 0.99631 1.10615 1.14042 1.19619 1.27901 1.32419 1.42832 1.43908 1.47283 1.50749 1.56919 1.59899 1.61083 1.65158 1.68805 1.70666 1.72040 1.74960 1.81644 1.84346 1.89501 1.91333 1.95234 1.99096 2.01693 2.05720 2.07754 2.13238 2.17546 2.20786 2.23234 2.33057 2.38391 2.39898 2.44729 2.62009 2.64470 2.68490 2.79836 2.81524 2.85134 2.88603 3.01005 3.07855 3.11085 3.19675 3.22906 3.29324 3.32283 3.46041 3.53133 3.61234 3.80127 3.90600 4.03590 4.25729 23.47355 23.69177 23.84399 23.87144 23.89818 24.22295 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C H H C H C H C H H -0.440309 -0.306718 -0.261575 0.248251 0.257933 0.118496 0.231652 -0.117722 0.254520 -0.497836 0.231748 0.281561 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 8 10 C C C C C C 0.065875 -0.075066 -0.007055 0.118496 -0.117722 0.015473 0.00000 -3.88158721e-01 9.59997979e-01 5.16598507e-01 7.92719951e+01 1.65872031e+00 5.42124228e+01 1.49783100e+00 2.13220564e+00 4.56763100e+01 -304.3283 -0.0003 -0.0002 0.0001 4.9709 7.7481 21.4846 264.5954 407.1457 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 -304.3283 264.5954 407.1457 502.2823 553.6458 724.8763 778.0051 820.6540 892.7356 918.6051 944.5401 973.9939 994.1680 1029.0790 1035.6739 1089.8544 1102.5258 1193.7354 1230.8383 1270.5816 1340.1227 1462.3086 1502.5831 1625.3752 3143.1386 3152.3389 3243.2798 3245.9709 3257.0199 3302.5173 2.9577 2.5846 3.9924 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0.1896 0.4976 4.3411 -4.9782 0.6371 1.6539 0.1896 0.4976 0.4441 15.3403 3.9199 -4.7400 2.5526 1.5925 -2.7543 -0.2040 4.1664 0.5021 -363.6506 -160.4219 -82.2444 -3.4747 -1.4222 7.2981 1.0795 1.0665 -1.8250 -97.7322 -79.0692 -39.0603 6.9409 0.5268 4.0860 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -231.957991 2.288E-9 5.176E-7 0.095688 0.1003729 -231.857618 -231.8566739 -231.8898669 3.2259703,-3.7022685,0.4762982,1.2345343,0.1429476,0.3520427 C01 [X(C6H6)] -0.3883639 0.9576175 0.520845 -0.0100313 -0.0354288 -0.0012033 0.0448614 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