Gaussian 16 GINC-KIMIK2202 LMORAN ch3ash2-OTf-ts_6311+Gd_ch2cl2 AM64L-G16RevA.03 19-Nov-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 236.00140959999993 -1 1 AuxInfo=1/0/N:12,13,14,15,8,9,10,7;1;11/E:(2,3,4)(5,6,7);;/CRV:5.1,6.1,7.1;1.3;1.2/rA:15C3HHHHHSO1O1O1As2CFFF/rB:s1;s1;s1;;;;s7;s7;s7;s5s6;s7;s12;s12;s12;/rC:;;;;;;;;;;;;;;; g16 /mnt/data/applications/G16/g16/l1.exe "/scratch/Gau-28104.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-OTf-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 32 16 16 16 75 12 19 19 19 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 31.9720718 15.9949146 15.9949146 15.9949146 74.9215955 12.0000000 18.9984033 18.9984033 18.9984033 0 1 1 1 1 1 0 0 0 0 3 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 -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 R15 R16 R17 R18 1 1 1 1 1 2 3 4 4 5 6 7 7 7 7 12 12 12 2 3 4 8 11 11 11 5 6 11 11 8 9 10 12 13 14 15 1.0773 1.0769 1.0777 1.8029 2.9354 2.9869 2.9917 2.9932 2.9932 1.5407 1.5402 1.5579 1.4751 1.4755 1.78 1.35 1.35 1.35 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 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 A28 A29 A30 A31 A32 A33 2 2 2 3 3 4 4 1 1 5 4 4 8 8 8 9 9 10 1 1 1 2 2 2 3 3 5 7 7 7 13 13 14 1 1 1 1 1 1 1 4 4 4 5 6 7 7 7 7 7 7 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 3 4 8 4 8 8 11 5 6 6 11 11 9 10 12 10 12 12 7 5 6 3 5 6 5 6 6 13 14 15 14 15 15 117.9269 118.2877 99.9128 117.9031 94.1581 100.2408 80.9221 98.83 98.4618 43.2441 73.9272 73.9326 110.9618 110.6493 101.6916 116.1548 108.0622 108.2497 117.4531 90.7649 90.5152 35.9664 111.0198 84.9055 85.3051 110.7849 91.4485 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A34 A35 8 8 1 1 11 11 4 4 -1 -2 181.1629 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.7661 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 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 2 2 3 3 8 8 11 11 2 3 4 7 7 4 4 1 6 1 5 4 4 4 4 4 4 4 4 9 10 12 8 8 8 9 9 9 10 10 10 1 1 1 1 1 1 1 1 1 1 1 8 8 1 1 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 8 8 8 11 11 11 11 5 5 6 6 11 11 11 11 11 11 11 11 8 8 8 12 12 12 12 12 12 12 12 12 5 6 5 6 5 6 5 6 7 7 7 5 6 5 6 11 11 11 11 1 2 3 6 1 2 3 5 1 1 1 13 14 15 13 14 15 13 14 15 -97.7387 -53.9735 54.7365 98.5017 155.0506 -161.1842 -21.7154 22.0498 -59.8938 -179.1952 61.4681 106.0233 14.5676 45.2637 -46.1919 46.4195 -46.5721 -47.3275 46.5913 -15.2375 -9.8013 -35.4406 75.2972 15.4858 35.6834 10.2352 -75.2924 -72.8703 57.5823 172.4002 -179.9313 60.0687 -59.9313 63.2129 -56.7872 -176.7871 -63.3525 176.6475 56.6475 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|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= 269 RedAO= T EigKep= 1.44D-04 NBF= 269 NBsUse= 269 1.00D-06 EigRej= -1.00D+00 NBFU= 269 Berny optimization. saddle point Step number 35 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.03313 0.00015 0.00087 0.00150 0.00249 0.00310 0.00639 0.00835 0.00949 0.01468 0.04091 0.04970 0.05398 0.05582 0.06714 0.08504 0.09122 0.09137 0.10328 0.10888 0.12258 0.13495 0.13870 0.14787 0.17171 0.20994 0.21400 0.21529 0.24414 0.31461 0.31635 0.31915 0.33709 0.34565 0.35290 0.35901 0.47593 0.51567 0.53962 1.808726779e-12 0.00000000e+00 Linear search 1 2 0.00020320 0.00000003 0.00000005 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 A28 A29 A30 A31 A32 A33 A34 A35 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 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 2.03847 2.03817 2.03765 3.27060 5.80413 5.78831 5.85051 5.88237 5.63532 2.91260 2.91134 2.91862 2.75561 2.75890 3.56841 2.52824 2.52557 2.53024 2.03565 2.04396 1.78916 2.04168 1.68209 1.77664 1.37237 1.71913 1.80198 0.73961 1.27745 1.35408 1.93078 1.96812 1.76906 2.08865 1.83499 1.83439 2.11098 1.57453 1.54142 0.60523 1.92498 1.49016 1.44514 1.86990 1.59577 1.91491 1.93047 1.92309 1.89890 1.89844 1.89751 3.14901 3.09653 -1.65751 -0.90823 0.88483 1.63412 2.69141 -2.84249 -0.40512 0.34417 -1.03483 -3.11410 1.08656 1.97818 0.38229 0.90634 -0.68933 0.93458 -0.81714 -0.74134 0.79672 -0.28305 -0.23560 -0.61069 1.25845 0.23296 0.58332 0.10616 -1.34083 -2.77466 -0.38327 1.56924 3.14034 1.04540 -1.05309 1.12886 -0.96608 -3.06458 -1.09064 3.09760 0.99911 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 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 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 0.00011 -0.00009 -0.00133 0.00061 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00002 -0.00000 -0.00002 0.00023 -0.00018 0.00007 0.00039 -0.00021 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00006 -0.00032 0.00010 -0.00000 -0.00035 -0.00010 -0.00013 0.00018 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00003 -0.00005 0.00002 0.00014 0.00000 0.00012 0.00002 0.00014 0.00007 0.00019 0.00035 0.00035 0.00035 -0.00022 -0.00023 -0.00055 -0.00056 -0.00039 0.00013 -0.00053 0.00004 0.00009 0.00029 0.00001 0.00019 0.00015 0.00011 0.00034 0.00047 -0.00010 -0.00010 -0.00011 0.00009 0.00008 0.00010 0.00009 0.00008 0.00009 0.00009 0.00008 0.00009 0.00000 0.00000 0.00000 0.00004 0.00000 0.00011 -0.00009 -0.00133 0.00061 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00002 -0.00000 -0.00002 0.00023 -0.00018 0.00007 0.00039 -0.00021 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00006 -0.00032 0.00010 -0.00000 -0.00035 -0.00010 -0.00013 0.00018 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00003 -0.00005 0.00002 0.00014 0.00000 0.00012 0.00002 0.00014 0.00007 0.00019 0.00035 0.00035 0.00035 -0.00022 -0.00023 -0.00055 -0.00056 -0.00039 0.00013 -0.00053 0.00004 0.00009 0.00029 0.00001 0.00019 0.00015 0.00011 0.00034 0.00047 -0.00010 -0.00010 -0.00011 0.00009 0.00008 0.00010 0.00009 0.00008 0.00009 0.00009 0.00008 0.00009 2.03847 2.03817 2.03766 3.27064 5.80413 5.78842 5.85042 5.88104 5.63594 2.91260 2.91134 2.91862 2.75561 2.75890 3.56841 2.52823 2.52557 2.53025 2.03564 2.04396 1.78916 2.04168 1.68211 1.77663 1.37235 1.71937 1.80180 0.73968 1.27784 1.35387 1.93079 1.96813 1.76906 2.08865 1.83499 1.83437 2.11092 1.57420 1.54152 0.60523 1.92463 1.49006 1.44502 1.87008 1.59577 1.91492 1.93047 1.92308 1.89890 1.89844 1.89751 3.14898 3.09648 -1.65749 -0.90808 0.88483 1.63424 2.69143 -2.84235 -0.40505 0.34436 -1.03447 -3.11375 1.08691 1.97796 0.38205 0.90580 -0.68989 0.93419 -0.81701 -0.74187 0.79677 -0.28295 -0.23531 -0.61068 1.25864 0.23311 0.58343 0.10650 -1.34037 -2.77477 -0.38337 1.56913 3.14044 1.04549 -1.05300 1.12895 -0.96600 -3.06449 -1.09055 3.09769 0.99920 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000978 0.000203 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.461009e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 1 2 3 4 4 5 6 7 7 7 7 12 12 12 2 3 4 8 11 11 11 5 6 11 11 8 9 10 12 13 14 15 1.0787 1.0786 1.0783 1.7307 3.0714 3.063 3.096 3.1128 2.9821 1.5413 1.5406 1.5445 1.4582 1.4599 1.8883 1.3379 1.3365 1.3389 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A26 A27 A28 A29 A30 A31 A32 A33 2 2 2 3 3 4 4 1 1 5 4 4 8 8 8 9 9 10 1 1 1 2 2 2 3 3 5 7 7 7 13 13 14 1 1 1 1 1 1 1 4 4 4 5 6 7 7 7 7 7 7 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 3 4 8 4 8 8 11 5 6 6 11 11 9 10 12 10 12 12 7 5 6 3 5 6 5 6 6 13 14 15 14 15 15 116.634 117.1105 102.5114 116.9799 96.3764 101.7937 78.631 98.4992 103.2457 42.3765 73.1923 77.5828 110.6258 112.7651 101.3595 119.6707 105.137 105.1026 120.9501 90.2138 88.3167 34.6771 110.2934 85.3798 82.8006 107.1372 91.4307 109.7161 110.6077 110.185 108.7987 108.7727 108.7194 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A34 8 1 11 4 -1 180.4247 -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 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 2 2 3 3 8 8 11 11 2 3 4 7 7 4 4 1 6 1 5 4 4 4 4 4 4 4 4 9 10 12 8 8 8 9 9 9 10 10 1 1 1 1 1 1 1 1 1 1 1 8 8 1 1 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 8 8 8 11 11 11 11 5 5 6 6 11 11 11 11 11 11 11 11 8 8 8 12 12 12 12 12 12 12 12 5 6 5 6 5 6 5 6 7 7 7 5 6 5 6 11 11 11 11 1 2 3 6 1 2 3 5 1 1 1 13 14 15 13 14 15 13 14 -94.9686 -52.0375 50.6969 93.628 154.2063 -162.8626 -23.2115 19.7195 -59.2911 -178.425 62.2555 113.3413 21.9033 51.9296 -39.4955 53.5477 -46.8185 -42.4758 45.6489 -16.2175 -13.4987 -34.9901 72.104 13.3479 33.4217 6.0826 -76.824 -158.9764 -21.9598 89.9109 179.9284 59.8973 -60.3377 64.6788 -55.3523 -175.5873 -62.4893 177.4796 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0118281870 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 0 236.00140959999993 AuxInfo=1/0/N:12,13,14,15,8,9,10,7;1;11/E:(2,3,4)(5,6,7);;/CRV:5.1,6.1,7.1;1.3;1.2/rA:15C3HHHHHSO1O1O1As2CFFF/rB:s1;s1;s1;;;;s7;s7;s7;s5s6;s7;s12;s12;s12;/rC:;;;;;;;;;;;;;;; 0.000000 1.077328 0.000000 1.076922 1.845844 0.000000 1.077659 1.849965 1.845897 0.000000 3.333317 3.820582 3.251118 2.993218 0.000000 3.327150 3.236790 3.820077 2.993204 2.205892 0.000000 2.875321 2.981844 3.576379 2.999052 5.977102 5.564999 0.000000 1.802915 2.253858 2.166063 2.258915 4.986253 5.023709 1.557924 0.000000 3.415681 3.737235 4.197505 3.038431 5.938711 5.553059 1.475147 2.499500 0.000000 3.249975 2.834898 4.087762 3.533804 6.329955 5.440987 1.475477 2.495075 2.504381 0.000000 2.935378 2.986914 2.991743 2.963038 1.540717 1.540187 5.668672 4.736334 5.916452 5.685312 0.000000 4.322944 4.475054 4.737713 4.580190 7.494414 7.288767 1.780000 2.592187 2.640586 2.643930 7.236198 0.000000 5.392819 5.430194 5.944034 5.531771 8.514242 8.083769 2.567664 3.783069 3.033130 3.038240 8.227538 1.350000 0.000000 4.674302 5.103887 4.897268 4.816529 7.585966 7.737488 2.567664 2.913817 2.975453 3.793632 7.579935 1.350000 2.204541 0.000000 4.572255 4.566946 4.818345 5.108261 7.863374 7.670543 2.567664 2.912433 3.791210 2.978189 7.426467 1.350000 2.204541 2.204541 0.000000 2.2254965 0.2106059 0.2083463 -48.03876 -24.74314 -24.74096 -24.74086 -19.13757 -19.12114 -19.12098 -10.46276 -10.21352 -8.14046 -6.91033 -6.10312 -6.10252 -6.10226 -4.97130 -4.96831 -4.96380 -1.55730 -1.55585 -1.55186 -1.54949 -1.54924 -1.34388 -1.26025 -1.25898 -1.13871 -1.00640 -1.00148 -0.78260 -0.70115 -0.66457 -0.62533 -0.62487 -0.56528 -0.54868 -0.50429 -0.50124 -0.48986 -0.47729 -0.47145 -0.46279 -0.45842 -0.44254 -0.43240 -0.41920 -0.37615 -0.35261 -0.34177 -0.32592 -0.32266 -0.31164 -0.28273 -0.24651 -0.15467 -0.01594 0.00692 0.02298 0.03548 0.03620 0.04459 0.05204 0.05618 0.06031 0.06576 0.07440 0.07857 0.08470 0.09229 0.09979 0.10201 0.10734 0.10888 0.11123 0.13895 0.13939 0.14607 0.15970 0.16942 0.17427 0.18317 0.19827 0.21177 0.21781 0.22455 0.22665 0.24206 0.25200 0.25965 0.26323 0.27402 0.28352 0.30461 0.30604 0.31797 0.31871 0.32255 0.32457 0.33112 0.33396 0.34526 0.35321 0.35999 0.36413 0.37410 0.38470 0.39142 0.40735 0.41154 0.42417 0.43272 0.43314 0.43782 0.44616 0.45057 0.48714 0.49348 0.51247 0.53191 0.53528 0.54499 0.55367 0.55986 0.60313 0.63777 0.64354 0.66345 0.66703 0.70769 0.74701 0.80671 0.81178 0.83300 0.89477 0.90100 0.96043 1.00150 1.02550 1.04721 1.07574 1.08899 1.11688 1.13108 1.14905 1.17721 1.18090 1.19230 1.20855 1.22619 1.31813 1.34724 1.37089 1.37965 1.39306 1.39603 1.41878 1.45309 1.45853 1.48193 1.49215 1.49361 1.54429 1.57672 1.59569 1.61014 1.63820 1.65510 1.66655 1.70237 1.72388 1.77708 1.78336 1.81834 1.87097 1.88582 1.92225 1.92828 1.96987 2.14894 2.38323 2.40608 2.43991 2.45741 2.59306 2.66399 2.69987 2.70828 2.75373 2.76192 2.77311 2.78945 2.82082 2.83221 2.83888 2.84339 2.85363 2.85945 2.89062 2.92116 2.92486 2.98540 3.07829 3.09605 3.14183 3.14624 3.17832 3.30737 3.44085 3.55173 3.58600 3.68519 3.72178 3.72823 3.73406 3.74477 3.75142 3.78232 3.85681 3.85712 4.06509 4.14159 4.14476 4.34158 4.87923 4.88554 4.98269 4.99323 5.02179 5.03682 5.06253 5.12887 5.18055 5.27206 5.28257 6.11683 6.12436 6.15930 6.25849 6.27229 6.31389 6.33318 6.34232 6.35862 6.37220 6.38825 6.70329 6.70717 8.13017 17.34658 17.38476 17.43072 23.41400 23.46884 47.88757 49.85788 49.87356 49.91503 66.71686 66.72153 66.77594 189.22051 243.14454 243.14736 243.16065 901.21096 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C H H H H H S O O O As C F F F -0.805074 0.324353 0.309892 0.322075 -0.006631 -0.005357 0.292816 -0.188697 -0.293280 -0.309124 -0.574400 0.170899 -0.080358 -0.077706 -0.079409 -1.00000 3.5411 0.8203 1.8058 4.0588 -114.2553 -108.3057 -87.1686 22.0439 3.5782 -2.4930 -11.0121 -5.0625 16.0746 22.0439 3.5782 -2.4930 -201.2800 270.5123 6.4548 -74.0282 44.9292 6.4418 -99.7563 91.3580 4.8876 -5.6250 -3869.4305 -2280.1422 -343.1416 1318.3717 38.8252 1302.1249 -34.0453 33.6033 -36.5677 -1051.3334 -687.2255 -404.5577 -22.1283 12.5270 411.3096 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.00140959999993 AuxInfo=1/0/N:1,12,13,14,15,9,10,8,7;11/E:(3,4,5)(6,7);/CRV:6.1,7.1;1.2/rA:15CHHHHHSOO1O1As2CFFF/rB:s1;s1;s1;;;;s1s7;s7;s7;s5s6;s7;s12;s12;s12;/rC:;;;;;;;;;;;;;;; 0.000000 1.078710 0.000000 1.078551 1.835758 0.000000 1.078280 1.840222 1.838803 0.000000 3.441577 3.877181 3.280928 3.112815 0.000000 3.395446 3.315945 3.843089 2.982085 2.206269 0.000000 2.851359 3.008208 3.568879 3.017317 6.103087 5.635361 0.000000 1.730728 2.228883 2.138531 2.218326 5.031944 5.016940 1.544466 0.000000 4.066869 4.382921 4.586941 4.172235 7.219868 6.960899 1.458207 2.469503 0.000000 3.050573 3.091970 4.021151 2.808613 5.824076 4.958211 1.459945 2.502369 2.522990 0.000000 3.071411 3.063042 3.095959 3.048039 1.541283 1.540615 5.779659 4.801029 7.073935 5.481067 0.000000 3.674022 3.287645 4.327580 4.207088 7.044575 6.306728 1.888321 2.664583 2.670241 2.670914 6.338466 0.000000 4.841683 4.415692 5.590580 5.214584 8.121718 7.156485 2.657117 3.831876 3.074409 3.054778 7.390306 1.337885 0.000000 4.210358 3.919601 4.574704 4.929618 7.618848 7.168797 2.669911 3.008118 3.008137 3.818036 6.945217 1.336473 2.174505 0.000000 3.356447 2.616893 4.052669 3.986596 6.476633 5.527285 2.665213 3.005866 3.814064 3.017626 5.534876 1.338946 2.176161 2.174289 0.000000 1.5299549 0.2477742 0.2339214 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= 273 273 273 273 273 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 -0.0118074516 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 -0.0117901035 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 -0.0117759052 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 -0.0117648491 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 -0.0117568002 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 -0.0117515958 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 -0.0117492397 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 -0.0117496992 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 -0.0117535814 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 -0.0117747132 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 -0.0117960186 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 -0.0118397882 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 -0.0118818677 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 -0.0119367857 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 -0.0119733214 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 -0.0120143988 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 -0.0120849075 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 -0.0121522728 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 -0.0122062143 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 -0.0122842038 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 -0.0124447664 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 -0.0125286852 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 -0.0125703492 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 -0.0125860037 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 -0.0125799082 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 -0.0126168939 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 -0.0125677907 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 -0.0126093469 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 -0.0125650898 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 -0.0125629848 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 -0.0125758804 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 -0.0125801511 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 -0.0125842683 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 -0.0125848579 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= 269 RedAO= T EigKep= 1.53D-04 NBF= 269 NBsUse= 269 1.00D-06 EigRej= -1.00D+00 NBFU= 269 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= 281 281 281 281 281 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -3238.15267011298 -3238.34300265510 -0.190332542118 -3238.59707949910 -0.254076844004 -3238.67222527857 -0.075145779462 -3238.69863500699 -0.026409728422 -3238.70220016583 -0.003565158837 -3238.70261573506 -0.000415569232 -3238.70269004791 -0.000074312849 -3238.70269197615 -0.000001928240 -3238.70269209309 -0.000000116940 -3238.70269212562 -0.000000032533 -3238.70269212715 -0.000000001526 -3238.70269212782 -0.000000000674 -3238.70269212789 -0.000000000070 -3238.70269212786 0.000000000025 -3238.70269213 15 3.233441093876e+03 -9.651937021639e+03 2.224629330323e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5242880000 LenX= 5242713262 LenY= 5242633860 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. 4660 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=686028281. 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= 36315 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= 2.58D-14 2.08D-09 XBig12= 4.59D-01 3.38D-01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 2.58D-14 2.08D-09 XBig12= 1.39D-01 6.35D-02. 42 vectors produced by pass 2 Test12= 2.58D-14 2.08D-09 XBig12= 1.28D-03 4.20D-03. 42 vectors produced by pass 3 Test12= 2.58D-14 2.08D-09 XBig12= 1.41D-05 5.07D-04. 42 vectors produced by pass 4 Test12= 2.58D-14 2.08D-09 XBig12= 3.89D-08 2.32D-05. 41 vectors produced by pass 5 Test12= 2.58D-14 2.08D-09 XBig12= 8.24D-11 1.08D-06. 19 vectors produced by pass 6 Test12= 2.58D-14 2.08D-09 XBig12= 1.63D-13 4.74D-08. 2 vectors produced by pass 7 Test12= 2.58D-14 2.08D-09 XBig12= 3.48D-16 2.61D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 272 with 42 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 273.657 -85.491 195.754 10.124 -8.146 144.036 1.39319134e+00 3.22731120e-01 7.10472213e-01 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 16 8 8 8 33 6 9 9 9 -0.015223330 0.009584382 -0.002342160 0.000988688 -0.000313881 -0.000047697 0.001164202 -0.000478236 0.000399492 0.000890006 -0.000864152 0.000264587 0.000050644 0.000094125 -0.000141907 0.000036955 0.000089624 0.000078195 -0.073801527 0.025496898 -0.015429707 0.020474102 -0.018309991 -0.005051545 0.015043208 0.002739210 -0.000031552 0.009502642 -0.007505972 0.009116247 0.002971229 -0.002051470 0.000456047 0.033270598 -0.005829335 0.012786718 -0.000016589 0.007744269 0.008452263 0.006119811 0.001917853 -0.010784474 -0.001470638 -0.012313326 0.002275495 0.073801527 0.014664685 (Enter /mnt/data/applications/G16/g16/l716.exe) Closed 1 1 1 -3238.71064474026 -3238.71064569908 -0.000000958822 -3238.71064569984 -0.000000000767 -3238.71064571366 -0.000000013815 -3238.71064571402 -0.000000000364 -3238.71064571402 0.000000000002 -3238.71064571409 -0.000000000067 -3238.71064571 7 3.233501001549e+03 -9.670402848528e+03 2.233640558152e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5242880000 LenX= 5242713262 LenY= 5242633860 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) PT26559.500S 2020-11-19T13:51:47.000+01:00 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 8 9 10 11 12 13 14 15 C S O O O As C F F F 0.151246 0.292816 -0.188697 -0.293280 -0.309124 -0.586387 0.170899 -0.080358 -0.077706 -0.079409 -1.00000 -48.03130 -24.73800 -24.73786 -24.73765 -19.16075 -19.13397 -19.13340 -10.45397 -10.22247 -8.14801 -6.90310 -6.11101 -6.11003 -6.10971 -4.96440 -4.96137 -4.95603 -1.55058 -1.54910 -1.54445 -1.54201 -1.54166 -1.34672 -1.25854 -1.25838 -1.15653 -1.02684 -1.02581 -0.75871 -0.71174 -0.66255 -0.62304 -0.62285 -0.57568 -0.54454 -0.51293 -0.50073 -0.49523 -0.48468 -0.48124 -0.46266 -0.46060 -0.43933 -0.43585 -0.43048 -0.38977 -0.36909 -0.34033 -0.33852 -0.32646 -0.31169 -0.30829 -0.24316 -0.14920 -0.00933 0.00852 0.02593 0.03095 0.04126 0.04660 0.05341 0.05396 0.06148 0.06245 0.06600 0.07806 0.08171 0.08774 0.09172 0.09438 0.10184 0.10889 0.11620 0.12497 0.14166 0.14415 0.15811 0.17057 0.18830 0.19249 0.19422 0.20940 0.21664 0.21918 0.24145 0.24505 0.25374 0.26241 0.26811 0.27766 0.29557 0.30118 0.30849 0.30958 0.31522 0.32333 0.32371 0.32561 0.34057 0.34589 0.34798 0.35427 0.35894 0.36841 0.37805 0.38794 0.40311 0.40977 0.41748 0.42713 0.43282 0.43437 0.44593 0.45589 0.47859 0.48175 0.50784 0.52073 0.53175 0.54555 0.55609 0.56955 0.60223 0.63451 0.65622 0.66014 0.68287 0.71661 0.74917 0.79029 0.80758 0.82923 0.86226 0.91276 0.95048 1.02554 1.03578 1.06153 1.07505 1.08382 1.11644 1.13504 1.13679 1.15420 1.17337 1.17996 1.19241 1.21152 1.29599 1.35023 1.37697 1.38055 1.40100 1.40647 1.42929 1.44181 1.45059 1.48260 1.48706 1.51549 1.52061 1.58401 1.60873 1.60947 1.62910 1.63946 1.64481 1.65369 1.68847 1.77883 1.80605 1.81373 1.87436 1.90468 1.92798 1.93836 1.97785 2.14420 2.39003 2.40937 2.44828 2.45142 2.59133 2.66922 2.68936 2.70687 2.70975 2.73773 2.77402 2.80008 2.80356 2.81235 2.83758 2.83852 2.84724 2.86003 2.89162 2.90227 2.94555 2.97531 3.05164 3.09115 3.12920 3.14635 3.19398 3.32207 3.50390 3.56153 3.58641 3.68709 3.72457 3.72882 3.73656 3.75149 3.75344 3.78300 3.85261 3.85667 4.09129 4.16521 4.16892 4.34369 4.89545 4.90033 4.98926 4.99523 5.02273 5.04691 5.05819 5.08383 5.10814 5.25869 5.30097 6.11881 6.13004 6.16211 6.24682 6.27650 6.32172 6.34522 6.34997 6.35658 6.36970 6.38261 6.72740 6.73027 8.13577 17.32529 17.37041 17.47716 23.43318 23.46912 47.88411 49.84289 49.85344 49.89770 66.72082 66.72935 66.77736 189.22912 243.15171 243.15240 243.16353 901.20498 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C H H H H H S O O O As C F F F -0.824014 0.338275 0.315025 0.325723 -0.014068 -0.011489 0.337892 -0.182850 -0.210481 -0.266155 -0.672975 0.116631 -0.090101 -0.074969 -0.086444 -1.00000 9.87651818e-01 -1.55288639e-01 3.32939393e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5104 -0.3947 0.8462 2.6784 -102.7566 -129.6082 -86.5487 29.4883 -1.5274 0.3489 3.5479 -23.3037 19.7558 29.4883 -1.5274 0.3489 -255.4854 288.6866 -9.8864 -102.5818 73.9684 -6.5115 -96.5094 92.3495 -12.0844 2.5710 -2926.7673 -3124.8171 -318.5751 1196.5346 8.0653 1385.5193 33.9713 15.0312 -6.1448 -1078.0951 -536.4807 -510.1205 14.5035 -17.8515 372.1773 0 -3238.7106457 4.841E-9 1.358E-5 2.63775,-17.3257192,14.6879692,21.9238616,-1.1355839,0.2594016 C01 [X(C2H5As1F3O3S1)] 3.0719549 -1.7751241 0.4545219 0.000002571 0.000005817 -0.000006140 0.000000449 0.000000940 -0.000014946 0.000000202 0.000022563 -0.000009425 -0.000000790 0.000001814 0.000000303 0.000002007 0.000006471 -0.000025810 0.000000586 -0.000016984 -0.000029400 0.000000525 -0.000002040 0.000022410 -0.000001324 0.000011416 0.000015170 -0.000000940 0.000004969 0.000038633 -0.000001399 -0.000018736 0.000019055 0.000000558 0.000001828 -0.000038088 -0.000001048 -0.000006218 0.000006972 -0.000001321 -0.000015761 0.000016812 0.000000098 0.000011544 0.000010906 -0.000000175 -0.000007623 -0.000006452 236.00140959999993 AuxInfo=1/0/N:1,12,13,14,15,9,10,8,7;11/E:(3,4,5)(6,7);/CRV:6.1,7.1;1.2/rA:15CHHHHHSOO1O1As2CFFF/rB:s1;s1;s1;;;;s1s7;s7;s7;s5s6;s7;s12;s12;s12;/rC:;;;;;;;;;;;;;;; Gaussian 16 GINC-KIMIK2202 LMORAN ch3ash2-OTf-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 0 236.00140959999993 AuxInfo=1/0/N:1,12,13,14,15,9,10,8,7;11/E:(3,4,5)(6,7);/CRV:6.1,7.1;1.2/rA:15CHHHHHSOO1O1As2CFFF/rB:s1;s1;s1;;;;s1s7;s7;s7;s5s6;s7;s12;s12;s12;/rC:;;;;;;;;;;;;;;; ch3ash2-OTf-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 32 16 16 16 75 12 19 19 19 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 31.9720718 15.9949146 15.9949146 15.9949146 74.9215955 12.0000000 18.9984033 18.9984033 18.9984033 0 1 1 1 1 1 0 0 0 0 3 0 1 1 1 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 13.6000000 5.6000000 5.6000000 5.6000000 25.0800000 3.6000000 6.7500000 6.7500000 6.7500000 (Enter /mnt/data/applications/G16/g16/l101.exe) Structure from the checkpoint file: "/scratch/Gau-28105.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 1 2 3 4 4 5 6 7 7 7 7 12 12 12 2 3 4 8 11 11 11 5 6 11 11 8 9 10 12 13 14 15 1.0787 1.0786 1.0783 1.7307 3.0714 3.063 3.096 3.1128 2.9821 1.5413 1.5406 1.5445 1.4582 1.4599 1.8883 1.3379 1.3365 1.3389 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 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 A28 A29 A30 A31 A32 A33 2 2 2 3 3 4 4 1 1 5 4 4 8 8 8 9 9 10 1 1 1 2 2 2 3 3 5 7 7 7 13 13 14 1 1 1 1 1 1 1 4 4 4 5 6 7 7 7 7 7 7 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 3 4 8 4 8 8 11 5 6 6 11 11 9 10 12 10 12 12 7 5 6 3 5 6 5 6 6 13 14 15 14 15 15 116.634 117.1105 102.5114 116.9799 96.3764 101.7937 78.631 98.4992 103.2457 42.3765 73.1923 77.5828 110.6258 112.7651 101.3595 119.6707 105.137 105.1026 120.9501 90.2138 88.3167 34.6771 110.2934 85.3798 82.8006 107.1372 91.4307 109.7161 110.6077 110.185 108.7987 108.7727 108.7194 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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A34 A35 8 8 1 1 11 11 4 4 -1 -2 180.4247 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.4179 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 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 2 2 3 3 8 8 11 11 2 3 4 7 7 4 4 1 6 1 5 4 4 4 4 4 4 4 4 9 10 12 8 8 8 9 9 9 10 10 10 1 1 1 1 1 1 1 1 1 1 1 8 8 1 1 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 8 8 8 11 11 11 11 5 5 6 6 11 11 11 11 11 11 11 11 8 8 8 12 12 12 12 12 12 12 12 12 5 6 5 6 5 6 5 6 7 7 7 5 6 5 6 11 11 11 11 1 2 3 6 1 2 3 5 1 1 1 13 14 15 13 14 15 13 14 15 -94.9686 -52.0375 50.6969 93.628 154.2063 -162.8626 -23.2115 19.7195 -59.2911 -178.425 62.2555 113.3413 21.9033 51.9296 -39.4955 53.5477 -46.8185 -42.4758 45.6489 -16.2175 -13.4987 -34.9901 72.104 13.3479 33.4217 6.0826 -76.824 -158.9764 -21.9598 89.9109 179.9284 59.8973 -60.3377 64.6788 -55.3523 -175.5873 -62.4893 177.4796 57.2446 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|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. -0.03055 0.00012 0.00054 0.00095 0.00129 0.00165 0.00551 0.00672 0.00754 0.01066 0.04105 0.05006 0.05838 0.06186 0.07331 0.08601 0.08884 0.08935 0.10421 0.11231 0.13214 0.13453 0.13881 0.14888 0.14927 0.16869 0.21001 0.21611 0.23479 0.31471 0.32966 0.33398 0.33587 0.34457 0.35299 0.38316 0.51973 0.57567 0.58938 R4 R5 D2 D1 D3 1 -0.70944 0.39652 0.20143 0.20084 -0.19866 D4 A3 A6 A5 R12 Angle between quadratic step and forces= 80.66 degrees. 1 2 0.00024868 0.00000005 0.00000008 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 A28 A29 A30 A31 A32 A33 A34 A35 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 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 2.03847 2.03817 2.03765 3.27060 5.80413 5.78831 5.85051 5.88237 5.63532 2.91260 2.91134 2.91862 2.75561 2.75890 3.56841 2.52824 2.52557 2.53024 2.03565 2.04396 1.78916 2.04168 1.68209 1.77664 1.37237 1.71913 1.80198 0.73961 1.27745 1.35408 1.93078 1.96812 1.76906 2.08865 1.83499 1.83439 2.11098 1.57453 1.54142 0.60523 1.92498 1.49016 1.44514 1.86990 1.59577 1.91491 1.93047 1.92309 1.89890 1.89844 1.89751 3.14901 3.09653 -1.65751 -0.90823 0.88483 1.63412 2.69141 -2.84249 -0.40512 0.34417 -1.03483 -3.11410 1.08656 1.97818 0.38229 0.90634 -0.68933 0.93458 -0.81714 -0.74134 0.79672 -0.28305 -0.23560 -0.61069 1.25845 0.23296 0.58332 0.10616 -1.34083 -2.77466 -0.38327 1.56924 3.14034 1.04540 -1.05309 1.12886 -0.96608 -3.06458 -1.09064 3.09760 0.99911 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 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 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00003 -0.00001 0.00015 -0.00005 -0.00165 0.00023 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00000 0.00002 -0.00001 -0.00008 0.00036 -0.00018 0.00011 0.00045 -0.00013 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00005 -0.00035 -0.00004 -0.00001 -0.00039 -0.00029 -0.00009 0.00006 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 -0.00006 0.00005 0.00025 0.00003 0.00022 0.00004 0.00023 0.00010 0.00029 0.00034 0.00034 0.00034 -0.00044 -0.00045 -0.00072 -0.00074 -0.00052 0.00015 -0.00075 0.00003 0.00013 0.00039 0.00002 0.00008 0.00021 0.00017 0.00046 0.00055 -0.00010 -0.00010 -0.00010 0.00005 0.00005 0.00005 0.00005 0.00004 0.00005 0.00005 0.00005 0.00005 0.00000 0.00000 -0.00000 0.00003 -0.00001 0.00015 -0.00005 -0.00165 0.00023 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00000 0.00002 -0.00001 -0.00008 0.00036 -0.00018 0.00011 0.00045 -0.00013 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00005 -0.00035 -0.00004 -0.00001 -0.00039 -0.00029 -0.00009 0.00006 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 -0.00006 0.00005 0.00025 0.00003 0.00022 0.00004 0.00023 0.00010 0.00029 0.00034 0.00034 0.00034 -0.00044 -0.00045 -0.00072 -0.00074 -0.00052 0.00015 -0.00075 0.00003 0.00013 0.00039 0.00002 0.00008 0.00021 0.00017 0.00046 0.00055 -0.00010 -0.00010 -0.00010 0.00005 0.00005 0.00005 0.00005 0.00004 0.00005 0.00005 0.00005 0.00005 2.03847 2.03817 2.03765 3.27063 5.80412 5.78846 5.85047 5.88072 5.63555 2.91260 2.91133 2.91862 2.75561 2.75890 3.56840 2.52823 2.52557 2.53024 2.03564 2.04396 1.78918 2.04168 1.68210 1.77663 1.37229 1.71950 1.80180 0.73972 1.27789 1.35394 1.93079 1.96812 1.76907 2.08865 1.83498 1.83438 2.11093 1.57418 1.54138 0.60522 1.92460 1.48987 1.44505 1.86996 1.59577 1.91491 1.93047 1.92309 1.89890 1.89844 1.89751 3.14892 3.09647 -1.65746 -0.90798 0.88486 1.63434 2.69145 -2.84225 -0.40502 0.34446 -1.03449 -3.11377 1.08690 1.97774 0.38183 0.90562 -0.69007 0.93406 -0.81699 -0.74210 0.79675 -0.28292 -0.23521 -0.61067 1.25853 0.23317 0.58349 0.10663 -1.34028 -2.77476 -0.38337 1.56914 3.14039 1.04545 -1.05304 1.12890 -0.96604 -3.06453 -1.09059 3.09765 0.99916 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.001351 0.000249 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.536516e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 1 2 3 4 4 5 6 7 7 7 7 12 12 12 2 3 4 8 11 11 11 5 6 11 11 8 9 10 12 13 14 15 1.0787 1.0786 1.0783 1.7307 3.0714 3.063 3.096 3.1128 2.9821 1.5413 1.5406 1.5445 1.4582 1.4599 1.8883 1.3379 1.3365 1.3389 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A26 A27 A28 A29 A30 A31 A32 A33 2 2 2 3 3 4 4 1 1 5 4 4 8 8 8 9 9 10 1 1 1 2 2 2 3 3 5 7 7 7 13 13 14 1 1 1 1 1 1 1 4 4 4 5 6 7 7 7 7 7 7 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 3 4 8 4 8 8 11 5 6 6 11 11 9 10 12 10 12 12 7 5 6 3 5 6 5 6 6 13 14 15 14 15 15 116.634 117.1105 102.5114 116.9799 96.3764 101.7937 78.631 98.4992 103.2457 42.3765 73.1923 77.5828 110.6258 112.7651 101.3595 119.6707 105.137 105.1026 120.9501 90.2138 88.3167 34.6771 110.2934 85.3798 82.8006 107.1372 91.4307 109.7161 110.6077 110.185 108.7987 108.7727 108.7194 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A34 8 1 11 4 -1 180.4247 -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 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 2 2 3 3 8 8 11 11 2 3 4 7 7 4 4 1 6 1 5 4 4 4 4 4 4 4 4 9 10 12 8 8 8 9 9 9 10 10 1 1 1 1 1 1 1 1 1 1 1 8 8 1 1 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 8 8 8 11 11 11 11 5 5 6 6 11 11 11 11 11 11 11 11 8 8 8 12 12 12 12 12 12 12 12 5 6 5 6 5 6 5 6 7 7 7 5 6 5 6 11 11 11 11 1 2 3 6 1 2 3 5 1 1 1 13 14 15 13 14 15 13 14 -94.9686 -52.0375 50.6969 93.628 154.2063 -162.8626 -23.2115 19.7195 -59.2911 -178.425 62.2555 113.3413 21.9033 51.9296 -39.4955 53.5477 -46.8185 -42.4758 45.6489 -16.2175 -13.4987 -34.9901 72.104 13.3479 33.4217 6.0826 -76.824 -158.9764 -21.9598 89.9109 179.9284 59.8973 -60.3377 64.6788 -55.3523 -175.5873 -62.4893 177.4796 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0125848579 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 1.078710 0.000000 1.078551 1.835758 0.000000 1.078280 1.840222 1.838803 0.000000 3.441577 3.877181 3.280928 3.112815 0.000000 3.395446 3.315945 3.843089 2.982085 2.206269 0.000000 2.851359 3.008208 3.568879 3.017317 6.103087 5.635361 0.000000 1.730728 2.228883 2.138531 2.218326 5.031944 5.016940 1.544466 0.000000 4.066869 4.382921 4.586941 4.172235 7.219868 6.960899 1.458207 2.469503 0.000000 3.050573 3.091970 4.021151 2.808613 5.824076 4.958211 1.459945 2.502369 2.522990 0.000000 3.071411 3.063042 3.095959 3.048039 1.541283 1.540615 5.779659 4.801029 7.073935 5.481067 0.000000 3.674022 3.287645 4.327580 4.207088 7.044575 6.306728 1.888321 2.664583 2.670241 2.670914 6.338466 0.000000 4.841683 4.415692 5.590580 5.214584 8.121718 7.156485 2.657117 3.831876 3.074409 3.054778 7.390306 1.337885 0.000000 4.210358 3.919601 4.574704 4.929618 7.618848 7.168797 2.669911 3.008118 3.008137 3.818036 6.945217 1.336473 2.174505 0.000000 3.356447 2.616893 4.052669 3.986596 6.476633 5.527285 2.665213 3.005866 3.814064 3.017626 5.534876 1.338946 2.176161 2.174289 0.000000 1.5299549 0.2477742 0.2339214 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= 269 RedAO= T EigKep= 1.53D-04 NBF= 269 NBsUse= 269 1.00D-06 EigRej= -1.00D+00 NBFU= 269 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= 281 281 281 281 281 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -3238.71064571412 -3238.71064571 1 3.233501005189e+03 -9.670402855520e+03 2.233640561504e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5242880000 LenX= 5242713262 LenY= 5242633860 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. 4653 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=686028274. 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= 36315 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= 2.58D-14 2.08D-09 XBig12= 1.77D+02 9.76D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.58D-14 2.08D-09 XBig12= 2.36D+01 1.19D+00. 45 vectors produced by pass 2 Test12= 2.58D-14 2.08D-09 XBig12= 5.04D-01 1.08D-01. 45 vectors produced by pass 3 Test12= 2.58D-14 2.08D-09 XBig12= 7.62D-03 1.10D-02. 45 vectors produced by pass 4 Test12= 2.58D-14 2.08D-09 XBig12= 2.14D-05 5.50D-04. 43 vectors produced by pass 5 Test12= 2.58D-14 2.08D-09 XBig12= 4.08D-08 2.16D-05. 12 vectors produced by pass 6 Test12= 2.58D-14 2.08D-09 XBig12= 7.24D-11 1.05D-06. 4 vectors produced by pass 7 Test12= 2.58D-14 2.08D-09 XBig12= 1.23D-13 5.19D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 284 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.886 -87.338 236.694 12.191 -16.631 127.082 184.370 -75.591 239.589 15.545 -22.600 148.604 (Enter /mnt/data/applications/G16/g16/l716.exe) PT3480.600S 2020-11-19T13:54:14.000+01:00 -48.03130 -24.73800 -24.73786 -24.73765 -19.16075 -19.13397 -19.13340 -10.45397 -10.22247 -8.14801 -6.90310 -6.11101 -6.11003 -6.10971 -4.96440 -4.96137 -4.95603 -1.55058 -1.54910 -1.54445 -1.54201 -1.54166 -1.34672 -1.25854 -1.25838 -1.15653 -1.02684 -1.02581 -0.75871 -0.71174 -0.66255 -0.62304 -0.62285 -0.57568 -0.54454 -0.51293 -0.50073 -0.49523 -0.48468 -0.48124 -0.46266 -0.46060 -0.43933 -0.43585 -0.43048 -0.38977 -0.36909 -0.34033 -0.33852 -0.32646 -0.31169 -0.30829 -0.24316 -0.14920 -0.00933 0.00852 0.02593 0.03095 0.04126 0.04660 0.05341 0.05396 0.06148 0.06245 0.06600 0.07806 0.08171 0.08774 0.09172 0.09438 0.10184 0.10889 0.11620 0.12497 0.14166 0.14415 0.15811 0.17057 0.18830 0.19249 0.19422 0.20940 0.21664 0.21918 0.24145 0.24505 0.25374 0.26241 0.26811 0.27766 0.29557 0.30118 0.30849 0.30958 0.31522 0.32333 0.32371 0.32561 0.34057 0.34589 0.34798 0.35427 0.35894 0.36841 0.37805 0.38794 0.40311 0.40977 0.41748 0.42713 0.43282 0.43437 0.44593 0.45589 0.47859 0.48175 0.50784 0.52073 0.53175 0.54555 0.55609 0.56955 0.60223 0.63451 0.65622 0.66014 0.68287 0.71661 0.74917 0.79029 0.80758 0.82923 0.86226 0.91276 0.95048 1.02554 1.03578 1.06153 1.07505 1.08382 1.11644 1.13504 1.13679 1.15420 1.17337 1.17996 1.19241 1.21152 1.29599 1.35023 1.37697 1.38055 1.40100 1.40647 1.42929 1.44181 1.45059 1.48260 1.48706 1.51549 1.52061 1.58401 1.60873 1.60947 1.62910 1.63946 1.64481 1.65369 1.68847 1.77883 1.80605 1.81373 1.87436 1.90468 1.92798 1.93836 1.97785 2.14420 2.39003 2.40937 2.44828 2.45142 2.59133 2.66922 2.68936 2.70687 2.70975 2.73773 2.77402 2.80008 2.80356 2.81235 2.83758 2.83852 2.84724 2.86003 2.89162 2.90227 2.94555 2.97531 3.05164 3.09115 3.12920 3.14635 3.19398 3.32207 3.50390 3.56153 3.58641 3.68709 3.72457 3.72882 3.73656 3.75149 3.75344 3.78300 3.85261 3.85667 4.09129 4.16521 4.16892 4.34369 4.89545 4.90033 4.98926 4.99523 5.02273 5.04691 5.05819 5.08383 5.10814 5.25869 5.30097 6.11881 6.13004 6.16211 6.24682 6.27650 6.32172 6.34522 6.34997 6.35658 6.36970 6.38261 6.72740 6.73027 8.13577 17.32529 17.37041 17.47716 23.43318 23.46912 47.88411 49.84289 49.85344 49.89770 66.72082 66.72935 66.77736 189.22912 243.15171 243.15240 243.16353 901.20498 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C H H H H H S O O O As C F F F -0.824014 0.338275 0.315025 0.325723 -0.014068 -0.011490 0.337892 -0.182851 -0.210480 -0.266155 -0.672975 0.116631 -0.090101 -0.074969 -0.086444 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 8 9 10 11 12 13 14 15 C S O O O As C F F F 0.155010 0.337892 -0.182851 -0.210480 -0.266155 -0.698532 0.116631 -0.090101 -0.074969 -0.086444 -1.00000 9.87650725e-01 -1.55288254e-01 3.32938426e-01 1.90886438e+02 -8.73375185e+01 2.36693841e+02 1.21913389e+01 -1.66308268e+01 1.27082317e+02 -487.6638 -6.5887 -0.0050 0.0052 0.0054 8.4666 14.0413 28.6434 32.8763 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 31 32 33 34 35 36 37 38 39 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -487.6632 28.2782 32.3733 40.6451 61.9059 76.0440 120.2368 142.5578 189.2509 192.2173 200.8616 265.3697 285.8951 291.5795 327.2703 335.9914 484.8677 505.5154 551.5937 560.5854 584.7729 742.9351 828.8013 986.9125 1026.5289 1044.9415 1079.8553 1136.6517 1141.1810 1177.0889 1235.5773 1282.7412 1409.7850 1413.7568 2052.2575 2062.4306 3144.3099 3320.9711 3325.7275 11.1638 15.4476 3.7386 1.4331 5.4061 1.0618 6.0116 3.1349 10.8606 4.3171 2.0079 1.7593 2.3378 2.7182 11.0206 10.1389 16.2466 11.9361 17.1405 15.0705 19.9368 16.5143 6.7844 1.0222 1.0925 1.1879 6.8982 12.4540 12.8536 9.9491 1.2957 14.3478 1.0875 1.0879 1.0199 1.0215 1.0130 1.1210 1.1215 1.5642 0.0073 0.0023 0.0014 0.0122 0.0036 0.0512 0.0375 0.2292 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