Gaussian 16 GINC-KIMIK2190 LMORAN ch3ash2-och2ch3-ts_6311+Gd_ch2cl2 AM64L-G16RevA.03 14-Aug-2020 Gaussian 16 25-Dec-2016 AM64L-G16RevA.03 15 15 (5D, 7F) 6-311+G(d) RB3LYP 6-311+G(d) FTS #p opt=(calcfc,ts,noeigentest,maxstep=4) freq=noraman b3lyp/6-311+g(d) scrf=(smd,solvent=dichloromethane) nosymm empiricaldispersion=gd3 126.9531 -1 1 AuxInfo=1/0/N:11,8,7;1;15/CRV:3.1;1.3;1.2/rA:15C3HHHHHO1CHHCHHHAs2/rB:s1;s1;s1;;;;s7;s8;s8;s8;s11;s11;s11;s5s6;/rC:;;;;;;;;;;;;;;; g16 /mnt/data/applications/G16/g16/l1.exe "/scratch/Gau-76568.inp" -scrdir="/scratch/" mem=40000MB nprocshared=24 #p opt=(calcfc,ts,noeigentest,maxstep=4) freq=noraman b3lyp/6-311+g(d) 1/5=1,8=4,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=4,6=6,7=11,11=2,25=1,30=1,70=32201,71=2,72=9,74=-5,124=31,140=1/1,2,3 4//1 5/5=2,38=5,53=9/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1,30=1/1,2,3,16 1/5=1,8=4,10=4,11=1,18=20,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=4,6=6,7=11,11=2,25=1,30=1,70=32205,71=1,72=9,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=9/2 7/30=1/1,2,3,16 1/5=1,8=4,11=1,18=20,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 ch3ash2-och2ch3-ts_6311+Gd_ch2cl2 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 12 1 1 1 1 1 16 12 1 1 12 1 1 1 75 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 74.9215955 0 1 1 1 1 1 0 0 1 1 0 1 1 1 3 -0.0000000 -0.0000000 -0.0000000 -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 /mnt/data/applications/G16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 1 1 5 6 7 8 8 8 11 11 11 2 3 4 7 15 15 15 8 9 10 11 12 13 14 1.0742 1.076 1.0744 1.9929 2.5073 1.4309 1.4309 1.3831 1.1099 1.1149 1.5378 1.0953 1.0985 1.096 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 A22 A23 A24 A25 2 2 2 2 3 3 3 4 4 1 7 7 7 9 9 10 8 8 8 12 12 13 1 1 5 1 1 1 1 1 1 1 1 1 7 8 8 8 8 8 8 11 11 11 11 11 11 15 15 15 3 4 7 15 4 7 15 7 15 8 9 10 11 10 11 11 12 13 14 13 14 14 5 6 6 119.7659 119.8238 92.8038 89.6137 120.3957 90.4945 89.2199 87.9203 89.9622 110.3824 110.365 111.8982 114.1139 104.7588 107.6765 107.515 110.9957 111.711 110.2542 107.8621 107.6787 108.1949 93.8472 94.5305 93.1635 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 A26 A27 7 7 1 1 15 15 2 2 -1 -2 182.4175 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.944 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 2 3 4 8 8 2 2 3 3 4 4 1 1 1 7 7 7 9 9 9 10 10 10 1 1 1 7 7 1 1 1 1 1 1 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 15 15 15 15 15 15 15 15 8 8 8 11 11 11 11 11 11 11 11 11 8 8 8 5 6 5 6 5 6 5 6 9 10 11 12 13 14 12 13 14 12 13 14 64.6967 -55.1376 -175.536 -126.4298 140.1875 168.546 75.0596 -71.6783 -165.1646 48.7212 -44.7652 62.3896 -53.8467 -176.2105 61.0248 -178.5486 -58.206 -176.0998 -55.6732 64.6693 -63.7074 56.7192 177.0617 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 0.10000e-02 0.10000e-05 F 15 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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. NBasis= 166 RedAO= T EigKep= 8.17D-05 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Berny optimization. saddle point Step number 16 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.04783 0.00023 0.00210 0.00315 0.00348 0.02558 0.03013 0.04289 0.04353 0.04419 0.04440 0.05055 0.05190 0.05466 0.05962 0.06407 0.06766 0.08602 0.09508 0.09808 0.10343 0.11595 0.11962 0.12215 0.12971 0.16169 0.19170 0.22039 0.26399 0.26677 0.27119 0.27644 0.32428 0.32649 0.33553 0.37303 0.37823 0.37860 0.38383 4.958568278e-13 0.00000000e+00 Linear search 1 2 0.00031858 0.00000010 0.00000010 0.00000000 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 A22 A23 A24 A25 A26 A27 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 2.03368 2.03339 2.03000 3.80953 4.85905 2.90820 2.90824 2.60702 2.10846 2.10829 2.89632 2.07083 2.07563 2.07053 2.09068 2.09663 1.58378 1.56896 2.09585 1.58715 1.57096 1.53467 1.57935 1.88844 1.95882 1.95801 1.95798 1.82643 1.87867 1.87659 1.92743 1.94880 1.92901 1.88827 1.88066 1.88763 1.63279 1.63123 1.59843 3.15273 3.11618 1.03416 -1.05689 3.13067 -2.38049 2.30140 2.86992 1.26763 -1.32259 -2.92487 0.77329 -0.82900 1.07027 -0.98042 -3.09502 1.04109 -3.14032 -1.03828 -3.07881 -0.97704 1.12500 -1.11970 0.98207 3.08411 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00004 0.00005 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00000 0.00001 0.00003 -0.00002 -0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00010 -0.00010 -0.00001 0.00001 -0.00005 -0.00009 -0.00009 -0.00008 0.00071 0.00074 0.00080 0.00083 0.00080 0.00083 0.00080 0.00082 0.00013 0.00012 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00004 0.00005 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00000 0.00001 0.00003 -0.00002 -0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00010 -0.00010 -0.00001 0.00001 -0.00005 -0.00009 -0.00009 -0.00008 0.00071 0.00074 0.00080 0.00083 0.00080 0.00083 0.00080 0.00082 0.00013 0.00012 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 2.03368 2.03339 2.03000 3.80958 4.85910 2.90820 2.90824 2.60702 2.10846 2.10829 2.89632 2.07083 2.07563 2.07053 2.09068 2.09663 1.58377 1.56897 2.09585 1.58716 1.57099 1.53465 1.57932 1.88846 1.95882 1.95801 1.95797 1.82643 1.87867 1.87659 1.92742 1.94881 1.92901 1.88827 1.88066 1.88763 1.63269 1.63113 1.59841 3.15275 3.11613 1.03407 -1.05698 3.13059 -2.37978 2.30214 2.87072 1.26846 -1.32179 -2.92405 0.77408 -0.82818 1.07040 -0.98030 -3.09490 1.04109 -3.14032 -1.03828 -3.07881 -0.97704 1.12500 -1.11971 0.98207 3.08410 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.001582 0.000319 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.266655e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 1 1 5 6 7 8 8 8 11 11 11 2 3 4 7 15 15 15 8 9 10 11 12 13 14 1.0762 1.076 1.0742 2.0159 2.5713 1.539 1.539 1.3796 1.1157 1.1157 1.5327 1.0958 1.0984 1.0957 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 2 3 3 3 4 4 1 7 7 7 9 9 10 8 8 8 12 12 13 1 1 5 1 1 1 1 1 1 1 1 1 7 8 8 8 8 8 8 11 11 11 11 11 11 15 15 15 3 4 7 15 4 7 15 7 15 8 9 10 11 10 11 11 12 13 14 13 14 14 5 6 6 119.7872 120.1279 90.7437 89.8945 120.0834 90.9369 90.0095 87.9302 90.4902 108.1996 112.232 112.1857 112.1839 104.6466 107.6397 107.5205 110.4334 111.6583 110.5241 108.1898 107.754 108.153 93.5521 93.4627 91.5831 -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 A26 7 1 15 2 -1 180.6382 -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 2 3 4 8 8 2 2 3 3 4 4 1 1 1 7 7 7 9 9 9 10 10 1 1 1 7 7 1 1 1 1 1 1 7 7 7 8 8 8 8 8 8 8 8 7 7 7 15 15 15 15 15 15 15 15 8 8 8 11 11 11 11 11 11 11 11 8 8 8 5 6 5 6 5 6 5 6 9 10 11 12 13 14 12 13 14 12 13 59.253 -60.5553 179.3743 -136.3923 131.8605 164.4342 72.6299 -75.7786 -167.5829 44.3061 -47.4983 61.3221 -56.1741 -177.3317 59.6502 -179.9269 -59.4891 -176.4028 -55.98 64.4579 -64.1544 56.2685 -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 Grimme-D3 -0.0079869719 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.9531 AuxInfo=1/0/N:11,8,7;1;15/CRV:3.1;1.3;1.2/rA:15C3HHHHHO1CHHCHHHAs2/rB:s1;s1;s1;;;;s7;s8;s8;s8;s11;s11;s11;s5s6;/rC:;;;;;;;;;;;;;;; 0.000000 1.074195 0.000000 1.076037 1.859955 0.000000 1.074429 1.859108 1.866060 0.000000 2.969019 3.596833 2.988468 2.818138 0.000000 2.983359 3.037489 3.598417 2.806224 2.078619 0.000000 1.992918 2.309773 2.273014 2.229509 4.784968 4.823463 0.000000 2.793711 2.833667 2.722826 3.397355 5.623225 5.715631 1.383127 0.000000 2.973139 3.214594 2.482450 3.685394 5.458362 5.903511 2.052648 1.109898 0.000000 2.914653 2.549958 2.971569 3.700664 5.772442 5.580560 2.075191 1.114942 1.762233 0.000000 4.244080 4.257382 4.205829 4.675685 7.072112 7.137632 2.452681 1.537757 2.152454 2.154014 0.000000 4.590819 4.453586 4.790786 4.908519 7.507748 7.300788 2.759550 2.184350 3.076041 2.519249 1.095312 0.000000 4.986197 4.910152 4.817706 5.560168 7.777792 7.879287 3.392234 2.195704 2.479149 2.485560 1.098483 1.773265 0.000000 4.615428 4.855354 4.491422 4.881541 7.254203 7.537542 2.728514 2.175514 2.515259 3.073476 1.096012 1.769200 1.777576 0.000000 2.507254 2.721011 2.714906 2.727116 1.430852 1.430858 4.498995 5.168423 5.109709 5.049179 6.680108 7.042030 7.304661 7.073375 0.000000 18.0360331 0.5672113 0.5585482 -19.01030 -10.16797 -10.16231 -10.12735 -6.90554 -4.96646 -4.96341 -4.95962 -1.55356 -1.55114 -1.54771 -1.54576 -1.54502 -0.89474 -0.69611 -0.65331 -0.56393 -0.55067 -0.42171 -0.40179 -0.39709 -0.39334 -0.34636 -0.32861 -0.32326 -0.31881 -0.25124 -0.22018 -0.17836 -0.14094 0.01140 0.02038 0.03971 0.04577 0.04783 0.06347 0.06463 0.07357 0.07659 0.08152 0.09425 0.10009 0.11056 0.11699 0.12664 0.14352 0.15685 0.17095 0.17992 0.18401 0.19109 0.20274 0.23020 0.23862 0.25358 0.26026 0.27257 0.27821 0.28852 0.29879 0.30971 0.31396 0.33202 0.36281 0.37833 0.40828 0.41557 0.43254 0.43591 0.44140 0.46378 0.48500 0.49441 0.52343 0.52713 0.54417 0.57857 0.60614 0.63002 0.63050 0.63271 0.65769 0.66930 0.68341 0.68534 0.69227 0.72060 0.73359 0.76134 0.77897 0.88363 0.96685 1.03022 1.05169 1.13016 1.14560 1.19703 1.24318 1.32019 1.40687 1.43784 1.47100 1.57182 1.60229 1.60843 1.62004 1.65716 1.66300 1.66989 1.67591 1.69279 1.74311 1.79115 1.87698 1.93989 2.06944 2.40081 2.41998 2.43634 2.46296 2.49399 2.50078 2.50610 2.51536 2.53014 2.66263 2.67078 2.71004 2.73481 2.80787 2.86076 2.94901 2.95568 2.98331 3.01765 3.10707 3.14246 3.15452 3.17740 3.18108 3.20097 3.29995 3.35136 3.75477 4.12773 5.11564 5.21732 5.61095 6.12486 6.12960 6.20294 6.41108 23.47825 23.54556 23.69433 47.92458 49.98624 243.15404 243.15596 243.20586 901.25770 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C H H H H H O C H H C H H H As -0.818405 0.275684 0.273849 0.281359 0.014755 0.013776 -0.472488 -0.184459 0.156264 0.154199 -0.932082 0.234798 0.225262 0.234212 -0.456725 -1.00000 -0.2142 -0.0591 0.2091 0.3051 -88.8241 -50.8719 -56.1796 3.5618 -11.7597 2.0636 -23.5322 14.4200 9.1122 3.5618 -11.7597 2.0636 -85.7051 -20.9430 46.2923 -29.5495 -10.2366 21.8469 -25.1502 -10.0424 13.5226 -1.0099 -2712.8684 -116.7064 -182.7990 -3.8076 -135.7760 -28.2389 15.0498 -68.5883 17.1874 -415.9484 -458.5507 -48.8777 18.0060 -18.3296 -1.4155 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.9531 AuxInfo=1/0/N:11,8,7;1;15/CRV:3.1;1.3;1.2/rA:15C3HHHHHO1CHHCHHHAs2/rB:s1;s1;s1;;;;s7;s8;s8;s8;s11;s11;s11;s5s6;/rC:;;;;;;;;;;;;;;; 0.000000 1.076179 0.000000 1.076024 1.861861 0.000000 1.074229 1.863507 1.862956 0.000000 3.077383 3.715190 3.133209 2.883020 0.000000 3.075390 3.101376 3.720937 2.903665 2.206284 0.000000 2.015917 2.297477 2.300584 2.249769 4.916591 4.912233 0.000000 2.775677 2.736584 2.749916 3.388535 5.761121 5.737290 1.379575 0.000000 2.957590 3.096254 2.511421 3.710256 5.644011 5.957008 2.076753 1.115748 0.000000 2.905055 2.446820 3.045849 3.670698 5.908878 5.546508 2.076127 1.115658 1.766096 0.000000 4.220050 4.170862 4.210804 4.657917 7.193633 7.151330 2.418477 1.532667 2.151828 2.150186 0.000000 4.558416 4.383856 4.788189 4.856925 7.582692 7.276718 2.701026 2.173166 3.072799 2.510243 1.095836 0.000000 4.963173 4.804318 4.843200 5.544493 7.925093 7.875508 3.365790 2.190461 2.477694 2.477593 1.098377 1.777290 0.000000 4.593734 4.779611 4.468658 4.887604 7.379561 7.596784 2.701157 2.174191 2.515410 3.072324 1.095676 1.770201 1.776747 0.000000 2.571297 2.785596 2.787528 2.795140 1.538954 1.538976 4.586780 5.203800 5.145342 5.074399 6.711948 7.062562 7.330571 7.116279 0.000000 17.1066203 0.5577134 0.5487683 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= 173 173 173 173 173 MxSgAt= 15 MxSgA2= 15. 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0080038958 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0080215261 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0080391518 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0080569162 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0080748526 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0080927501 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0081101153 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0081258579 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0081293689 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0081284543 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0081316244 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0081214529 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0081274734 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0081272359 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0081274515 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 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. NBasis= 166 RedAO= T EigKep= 8.05D-05 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 173 173 173 173 173 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -2431.06019548336 -2430.14632651679 0.913868966570 -2431.30311855481 -1.156792038025 -2431.39863404425 -0.095515489440 -2431.50891276091 -0.110278716656 -2431.51360611743 -0.004693356522 -2431.51395738597 -0.000351268539 -2431.51399677733 -0.000039391365 -2431.51402447337 -0.000027696039 -2431.51403204793 -0.000007574560 -2431.51403226501 -0.000000217075 -2431.51403227830 -0.000000013291 -2431.51403227880 -0.000000000501 -2431.51403227892 -0.000000000116 -2431.51403227892 -0.000000000007 -2431.51403228 15 2.427974752707e+03 -6.415511061327e+03 1.256767408066e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5242880000 LenX= 5242814458 LenY= 5242784088 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. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Direct CPHF calculation. 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. 4646 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=120006755. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 5242880000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 42 vectors produced by pass 0 Test12= 9.55D-15 2.08D-09 XBig12= 2.11D-01 2.07D-01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 9.55D-15 2.08D-09 XBig12= 2.12D-02 3.52D-02. 42 vectors produced by pass 2 Test12= 9.55D-15 2.08D-09 XBig12= 7.81D-04 5.10D-03. 42 vectors produced by pass 3 Test12= 9.55D-15 2.08D-09 XBig12= 5.68D-06 5.42D-04. 42 vectors produced by pass 4 Test12= 9.55D-15 2.08D-09 XBig12= 1.14D-08 1.99D-05. 31 vectors produced by pass 5 Test12= 9.55D-15 2.08D-09 XBig12= 1.33D-11 6.12D-07. 3 vectors produced by pass 6 Test12= 9.55D-15 2.08D-09 XBig12= 2.04D-14 3.95D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 244 with 42 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 277.882 -8.121 111.178 33.211 -4.394 120.209 -8.42783037e-02 -2.32496987e-02 8.22638253e-02 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 6 1 1 1 1 1 8 6 1 1 6 1 1 1 33 -0.005273663 0.002548448 -0.000328758 0.002999774 -0.000849595 -0.000862113 0.000840447 -0.000193073 0.000350240 0.001724292 0.000322419 0.000404531 -0.010140772 0.019825104 0.036133052 -0.010326146 -0.038129718 0.015679692 0.009543370 -0.004069466 0.002061495 -0.004198310 -0.000100094 0.000026437 0.001612895 0.003428715 -0.002352349 0.000402864 -0.000444302 -0.000359034 -0.002977534 -0.000280029 0.002117720 -0.000585843 -0.000627297 0.000178557 -0.000881571 0.000282689 -0.000030315 0.000375327 -0.000029761 -0.000217404 0.016884871 0.018315960 -0.052801752 0.052801752 0.012675922 (Enter /mnt/data/applications/G16/g16/l716.exe) Closed 1 1 1 -2431.52282256449 -2431.52282485543 -0.000002290939 -2431.52282489006 -0.000000034630 -2431.52282489026 -0.000000000201 -2431.52282489060 -0.000000000343 -2431.52282489067 -0.000000000070 -2431.52282489067 0.000000000005 -2431.52282489 7 2.427726623243e+03 -6.406961360368e+03 1.252510955314e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5242880000 LenX= 5242814458 LenY= 5242784088 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G16/g16/l716.exe) PT7085.800S 2020-08-14T10:32:38.000+02:00 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 8 11 15 C O C C As 0.012488 -0.472488 0.126004 -0.237810 -0.428194 -1.00000 -19.01369 -10.17106 -10.16334 -10.12666 -6.91262 -4.97344 -4.97060 -4.96624 -1.55946 -1.55803 -1.55421 -1.55207 -1.55162 -0.89818 -0.69607 -0.65212 -0.55240 -0.54732 -0.42296 -0.40251 -0.39612 -0.39572 -0.34684 -0.32553 -0.31950 -0.31126 -0.25284 -0.22336 -0.18116 -0.14327 0.00845 0.01664 0.03920 0.04461 0.04726 0.05807 0.06288 0.06726 0.06944 0.07843 0.09325 0.09969 0.10763 0.11507 0.12520 0.13736 0.15568 0.16767 0.17900 0.18028 0.19117 0.20174 0.23160 0.23660 0.25219 0.25898 0.27222 0.27693 0.28609 0.29751 0.30994 0.31786 0.33300 0.36382 0.37817 0.39922 0.41562 0.43128 0.43464 0.43694 0.46273 0.47973 0.49406 0.50745 0.52174 0.54388 0.57711 0.60680 0.61162 0.62671 0.63016 0.65777 0.66471 0.68115 0.68418 0.69087 0.71428 0.72653 0.74643 0.75843 0.88260 0.96551 1.02946 1.05111 1.12911 1.14849 1.18966 1.24105 1.31560 1.39543 1.43646 1.47505 1.56963 1.60081 1.60310 1.61945 1.65600 1.66074 1.66415 1.67119 1.69267 1.75064 1.79349 1.87101 1.92341 2.07473 2.38856 2.42867 2.43026 2.46679 2.49360 2.50130 2.50533 2.51351 2.53116 2.65509 2.66474 2.70353 2.72943 2.83823 2.88277 2.95216 2.95314 2.97402 3.02382 3.11072 3.14140 3.15103 3.15988 3.17700 3.19781 3.29729 3.34892 3.76087 4.12639 5.11237 5.22013 5.61141 6.11922 6.12139 6.18801 6.37960 23.47310 23.54783 23.70334 47.89620 49.98171 243.14231 243.14640 243.18562 901.22262 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C H H H H H O C H H C H H H As -0.801090 0.276126 0.276775 0.284740 -0.007188 -0.006956 -0.472314 -0.186290 0.155978 0.155525 -0.929078 0.234494 0.223520 0.234292 -0.438533 -1.00000 3.70086468e-02 -3.51882949e-02 -4.99000102e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0941 -0.0894 -0.1268 0.1815 -90.2178 -51.3145 -56.0894 3.1776 -11.4355 1.9051 -24.3439 14.5594 9.7845 3.1776 -11.4355 1.9051 -81.3157 -23.6750 46.3155 -27.3714 -11.8882 20.8790 -25.0864 -11.3866 14.3818 -1.2177 -2768.2799 -120.3164 -189.7582 1.4155 -140.6469 -23.5983 15.5923 -73.0493 18.1324 -423.5435 -466.2415 -51.5098 17.8722 -20.0904 0.5355 0 -2431.5228249 4.993E-9 9.331E-6 -18.099082,10.8245438,7.2745382,2.3624789,-8.5020026,1.4164189 C01 [X(C3H10As1O1)] 0.371392 0.2904837 -0.6773607 0.000000689 -0.000000191 0.000006513 -0.000001578 -0.000009134 0.000012689 -0.000000745 0.000000152 -0.000007909 0.000004276 0.000011793 0.000011669 0.000002846 0.000005352 0.000004935 0.000002350 -0.000003726 0.000031775 0.000004642 0.000010293 0.000001942 -0.000001362 -0.000002962 -0.000007883 -0.000002825 -0.000005316 -0.000020343 -0.000003573 -0.000014241 -0.000000075 0.000000297 0.000003426 -0.000010153 0.000001509 0.000006034 0.000002586 -0.000003053 -0.000006472 -0.000017073 0.000002314 0.000015677 -0.000017977 -0.000005788 -0.000010685 0.000009304 126.9531 AuxInfo=1/0/N:11,8,7;1;15/CRV:3.1;1.3;1.2/rA:15C3HHHHHO1CHHCHHHAs2/rB:s1;s1;s1;;;;s7;s8;s8;s8;s11;s11;s11;s5s6;/rC:;;;;;;;;;;;;;;; Gaussian 16 GINC-KIMIK2190 LMORAN ch3ash2-och2ch3-ts_6311+Gd_ch2cl2 AM64L-G16RevA.03 RB3LYP 6-311+G(d) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.9531 AuxInfo=1/0/N:11,8,7;1;15/CRV:3.1;1.3;1.2/rA:15C3HHHHHO1CHHCHHHAs2/rB:s1;s1;s1;;;;s7;s8;s8;s8;s11;s11;s11;s5s6;/rC:;;;;;;;;;;;;;;; ch3ash2-och2ch3-ts_6311+Gd_ch2cl2 Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 12 1 1 1 1 1 16 12 1 1 12 1 1 1 75 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 74.9215955 0 1 1 1 1 1 0 0 1 1 0 1 1 1 3 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 25.0800000 (Enter /mnt/data/applications/G16/g16/l101.exe) Structure from the checkpoint file: "/scratch/Gau-76569.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 1 1 5 6 7 8 8 8 11 11 11 2 3 4 7 15 15 15 8 9 10 11 12 13 14 1.0762 1.076 1.0742 2.0159 2.5713 1.539 1.539 1.3796 1.1157 1.1157 1.5327 1.0958 1.0984 1.0957 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 A22 A23 A24 A25 2 2 2 2 3 3 3 4 4 1 7 7 7 9 9 10 8 8 8 12 12 13 1 1 5 1 1 1 1 1 1 1 1 1 7 8 8 8 8 8 8 11 11 11 11 11 11 15 15 15 3 4 7 15 4 7 15 7 15 8 9 10 11 10 11 11 12 13 14 13 14 14 5 6 6 119.7872 120.1279 90.7437 89.8945 120.0834 90.9369 90.0095 87.9302 90.4902 108.1996 112.232 112.1857 112.1839 104.6466 107.6397 107.5205 110.4334 111.6583 110.5241 108.1898 107.754 108.153 93.5521 93.4627 91.5831 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 A26 A27 7 7 1 1 15 15 2 2 -1 -2 180.6382 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.544 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 2 3 4 8 8 2 2 3 3 4 4 1 1 1 7 7 7 9 9 9 10 10 10 1 1 1 7 7 1 1 1 1 1 1 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 15 15 15 15 15 15 15 15 8 8 8 11 11 11 11 11 11 11 11 11 8 8 8 5 6 5 6 5 6 5 6 9 10 11 12 13 14 12 13 14 12 13 14 59.253 -60.5553 179.3743 -136.3923 131.8605 164.4342 72.6299 -75.7786 -167.5829 44.3061 -47.4983 61.3221 -56.1741 -177.3317 59.6502 -179.9269 -59.4891 -176.4028 -55.98 64.4579 -64.1544 56.2685 176.7063 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. -0.04585 0.00021 0.00119 0.00313 0.00383 0.02329 0.02950 0.04237 0.04362 0.04441 0.04488 0.04505 0.05139 0.05167 0.06149 0.06356 0.06513 0.07865 0.08764 0.09815 0.10421 0.11946 0.12230 0.13012 0.13302 0.16099 0.16216 0.16224 0.22641 0.26893 0.27000 0.27559 0.32456 0.32660 0.33587 0.37402 0.37545 0.38028 0.39168 R4 R5 A9 A3 A6 1 0.66164 -0.58827 0.19156 -0.18774 -0.18711 A4 A7 A8 R8 A13 Angle between quadratic step and forces= 76.93 degrees. 1 2 0.00025836 0.00000006 0.00000006 0.00000000 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 A22 A23 A24 A25 A26 A27 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 2.03368 2.03339 2.03000 3.80953 4.85905 2.90820 2.90824 2.60702 2.10846 2.10829 2.89632 2.07083 2.07563 2.07053 2.09068 2.09663 1.58378 1.56896 2.09585 1.58715 1.57096 1.53467 1.57935 1.88844 1.95882 1.95801 1.95798 1.82643 1.87867 1.87659 1.92743 1.94880 1.92901 1.88827 1.88066 1.88763 1.63279 1.63123 1.59843 3.15273 3.11618 1.03416 -1.05689 3.13067 -2.38049 2.30140 2.86992 1.26763 -1.32259 -2.92487 0.77329 -0.82900 1.07027 -0.98042 -3.09502 1.04109 -3.14032 -1.03828 -3.07881 -0.97704 1.12500 -1.11970 0.98207 3.08411 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00006 0.00007 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00003 -0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00011 -0.00002 0.00001 -0.00004 -0.00031 -0.00030 -0.00030 0.00047 0.00050 0.00078 0.00080 0.00077 0.00080 0.00077 0.00080 0.00002 0.00002 0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00003 -0.00000 0.00000 -0.00000 0.00006 0.00007 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00003 -0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00011 -0.00002 0.00001 -0.00004 -0.00031 -0.00030 -0.00030 0.00047 0.00050 0.00078 0.00080 0.00077 0.00080 0.00077 0.00080 0.00002 0.00002 0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00003 2.03368 2.03339 2.03000 3.80959 4.85911 2.90820 2.90823 2.60702 2.10846 2.10829 2.89632 2.07083 2.07563 2.07053 2.09068 2.09663 1.58378 1.56897 2.09585 1.58714 1.57099 1.53465 1.57933 1.88845 1.95882 1.95801 1.95797 1.82643 1.87867 1.87659 1.92742 1.94881 1.92901 1.88827 1.88066 1.88763 1.63270 1.63113 1.59841 3.15274 3.11614 1.03385 -1.05719 3.13037 -2.38003 2.30190 2.87069 1.26844 -1.32181 -2.92407 0.77406 -0.82820 1.07029 -0.98040 -3.09500 1.04106 -3.14035 -1.03831 -3.07884 -0.97707 1.12497 -1.11974 0.98203 3.08407 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.001178 0.000258 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.562833e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 1 1 5 6 7 8 8 8 11 11 11 2 3 4 7 15 15 15 8 9 10 11 12 13 14 1.0762 1.076 1.0742 2.0159 2.5713 1.539 1.539 1.3796 1.1157 1.1157 1.5327 1.0958 1.0984 1.0957 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 2 3 3 3 4 4 1 7 7 7 9 9 10 8 8 8 12 12 13 1 1 5 1 1 1 1 1 1 1 1 1 7 8 8 8 8 8 8 11 11 11 11 11 11 15 15 15 3 4 7 15 4 7 15 7 15 8 9 10 11 10 11 11 12 13 14 13 14 14 5 6 6 119.7872 120.1279 90.7437 89.8945 120.0834 90.9369 90.0095 87.9302 90.4902 108.1996 112.232 112.1857 112.1839 104.6466 107.6397 107.5205 110.4334 111.6583 110.5241 108.1898 107.754 108.153 93.5521 93.4627 91.5831 -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 A26 7 1 15 2 -1 180.6382 -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 2 3 4 8 8 2 2 3 3 4 4 1 1 1 7 7 7 9 9 9 10 10 1 1 1 7 7 1 1 1 1 1 1 7 7 7 8 8 8 8 8 8 8 8 7 7 7 15 15 15 15 15 15 15 15 8 8 8 11 11 11 11 11 11 11 11 8 8 8 5 6 5 6 5 6 5 6 9 10 11 12 13 14 12 13 14 12 13 59.253 -60.5553 179.3743 -136.3923 131.8605 164.4342 72.6299 -75.7786 -167.5829 44.3061 -47.4983 61.3221 -56.1741 -177.3317 59.6502 -179.9269 -59.4891 -176.4028 -55.98 64.4579 -64.1544 56.2685 -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 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0081274515 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 1.076179 0.000000 1.076024 1.861861 0.000000 1.074229 1.863507 1.862956 0.000000 3.077383 3.715190 3.133209 2.883020 0.000000 3.075390 3.101376 3.720937 2.903665 2.206284 0.000000 2.015917 2.297477 2.300584 2.249769 4.916591 4.912233 0.000000 2.775677 2.736584 2.749916 3.388535 5.761121 5.737290 1.379575 0.000000 2.957590 3.096254 2.511421 3.710256 5.644011 5.957008 2.076753 1.115748 0.000000 2.905055 2.446820 3.045849 3.670698 5.908878 5.546508 2.076127 1.115658 1.766096 0.000000 4.220050 4.170862 4.210804 4.657917 7.193633 7.151330 2.418477 1.532667 2.151828 2.150186 0.000000 4.558416 4.383856 4.788189 4.856925 7.582692 7.276718 2.701026 2.173166 3.072799 2.510243 1.095836 0.000000 4.963173 4.804318 4.843200 5.544493 7.925093 7.875508 3.365790 2.190461 2.477694 2.477593 1.098377 1.777290 0.000000 4.593734 4.779611 4.468658 4.887604 7.379561 7.596784 2.701157 2.174191 2.515410 3.072324 1.095676 1.770201 1.776747 0.000000 2.571297 2.785596 2.787528 2.795140 1.538954 1.538976 4.586780 5.203800 5.145342 5.074399 6.711948 7.062562 7.330571 7.116279 0.000000 17.1066203 0.5577134 0.5487683 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. NBasis= 166 RedAO= T EigKep= 8.05D-05 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 173 173 173 173 173 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -2431.52282489066 -2431.52282489 1 2.427726622218e+03 -6.406961358773e+03 1.252510954744e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5242880000 LenX= 5242814458 LenY= 5242784088 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. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) 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. 4646 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=120006755. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 5242880000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 9.55D-15 2.08D-09 XBig12= 3.68D+02 1.40D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 9.55D-15 2.08D-09 XBig12= 5.76D+01 1.92D+00. 45 vectors produced by pass 2 Test12= 9.55D-15 2.08D-09 XBig12= 1.23D+00 1.68D-01. 45 vectors produced by pass 3 Test12= 9.55D-15 2.08D-09 XBig12= 4.95D-03 9.39D-03. 45 vectors produced by pass 4 Test12= 9.55D-15 2.08D-09 XBig12= 7.38D-06 4.13D-04. 32 vectors produced by pass 5 Test12= 9.55D-15 2.08D-09 XBig12= 1.12D-08 1.46D-05. 4 vectors produced by pass 6 Test12= 9.55D-15 2.08D-09 XBig12= 1.81D-11 7.73D-07. 2 vectors produced by pass 7 Test12= 9.55D-15 2.08D-09 XBig12= 2.99D-14 3.96D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 263 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 310.444 -4.687 110.742 31.416 -4.011 121.482 286.103 -7.935 115.328 36.458 -4.418 127.923 (Enter /mnt/data/applications/G16/g16/l716.exe) PT1491.500S 2020-08-14T10:33:41.000+02:00 -19.01369 -10.17106 -10.16334 -10.12666 -6.91262 -4.97344 -4.97060 -4.96624 -1.55946 -1.55803 -1.55421 -1.55207 -1.55162 -0.89818 -0.69607 -0.65212 -0.55240 -0.54732 -0.42296 -0.40251 -0.39612 -0.39572 -0.34684 -0.32553 -0.31950 -0.31126 -0.25284 -0.22336 -0.18116 -0.14327 0.00845 0.01664 0.03920 0.04461 0.04726 0.05807 0.06288 0.06726 0.06944 0.07843 0.09325 0.09969 0.10763 0.11507 0.12520 0.13736 0.15568 0.16767 0.17900 0.18028 0.19117 0.20174 0.23160 0.23660 0.25219 0.25898 0.27222 0.27693 0.28609 0.29751 0.30994 0.31786 0.33300 0.36382 0.37817 0.39922 0.41562 0.43128 0.43464 0.43694 0.46273 0.47973 0.49406 0.50745 0.52174 0.54388 0.57711 0.60680 0.61162 0.62671 0.63016 0.65777 0.66471 0.68115 0.68418 0.69087 0.71428 0.72653 0.74643 0.75843 0.88260 0.96551 1.02946 1.05111 1.12911 1.14849 1.18966 1.24105 1.31560 1.39543 1.43646 1.47505 1.56963 1.60081 1.60310 1.61945 1.65600 1.66074 1.66415 1.67119 1.69267 1.75064 1.79349 1.87101 1.92341 2.07473 2.38856 2.42867 2.43026 2.46679 2.49360 2.50130 2.50533 2.51351 2.53116 2.65509 2.66474 2.70353 2.72943 2.83823 2.88278 2.95216 2.95314 2.97402 3.02382 3.11072 3.14141 3.15103 3.15988 3.17700 3.19781 3.29729 3.34892 3.76087 4.12639 5.11237 5.22013 5.61141 6.11922 6.12139 6.18801 6.37960 23.47310 23.54783 23.70334 47.89620 49.98171 243.14231 243.14640 243.18562 901.22262 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C H H H H H O C H H C H H H As -0.801089 0.276126 0.276775 0.284740 -0.007188 -0.006956 -0.472314 -0.186291 0.155978 0.155525 -0.929078 0.234494 0.223520 0.234292 -0.438533 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 8 11 15 C O C C As 0.036552 -0.472314 0.125212 -0.236773 -0.452677 -1.00000 3.70097780e-02 -3.51885278e-02 -4.98997489e-02 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