Gaussian 16 GINC-KIMIK2137 LMORAN ch3ash2-f-ts_6311+Gd_ch2cl2 AM64L-G16RevA.03 12-Aug-2020 Gaussian 16 25-Dec-2016 AM64L-G16RevA.03 8 8 27 27 107 (5D, 7F) 6-311+G(d) 18 18 C1[X(CH5AsF)] C1[X(CH5AsF)] RB3LYP 6-311+G(d) FTS #p opt=(calcfc,ts,noeigentest,maxstep=6) freq b3lyp/6-311+g(d)scrf=(smd,solvent=dichloromethane) empiricaldispersion=gd3 scf=(maxcyc=1000,conver=8,nosym) 105.9307032 -1 1 AuxInfo=1/0/N:1;6;8/CRV:1.3;1.2;/rA:8C3HHHHAs2HF0/rB:s1;;s1;;s3s5;s1;;/rC:;;;;;;;; g16 /mnt/data/applications/G16/g16/l1.exe "/scratch/Gau-5840.inp" -scrdir="/scratch/" mem=16000MB nprocshared=12 #p opt=(calcfc,ts,noeigentest,maxstep=6) freq b3lyp/6-311+g(d) scrf=(s 1/5=1,8=6,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,17=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 4/9=2/1 5/5=2,6=8,7=1000,38=5,53=9/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1/1,2,3,16 1/5=1,8=6,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 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=5,9=2,16=3,69=1/1 5/5=2,6=8,7=1000,38=5,53=9/2 7//1,2,3,16 1/5=1,8=6,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 ch3ash2-f-ts_6311+Gd_ch2cl2 1 2 3 4 5 6 7 8 12 1 1 1 1 75 1 19 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 74.9215955 1.0078250 18.9984033 0 1 1 1 1 3 1 1 -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 1 1 1 1 1 2 3 3 4 4 5 2 4 6 7 8 6 4 6 5 6 6 1.0774 1.0774 2.9754 1.0774 2.1565 3.0125 2.9987 1.5408 2.9984 2.9901 1.5408 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 4 4 6 7 1 1 3 1 1 2 2 2 3 1 1 1 1 1 1 1 4 4 4 6 6 6 6 6 6 4 7 8 7 8 7 8 3 5 5 3 5 3 4 5 5 117.7452 117.588 98.7731 117.7467 98.9116 81.5904 98.7736 99.2049 99.2316 43.1535 89.7473 89.7547 84.3132 35.7887 109.8166 91.3942 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A17 A18 6 6 1 1 8 8 7 7 -1 -2 180.3639 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.6285 D1 D2 D3 D4 D5 D6 D7 D8 2 2 7 7 8 8 7 7 1 1 1 1 1 1 1 1 4 4 4 4 4 4 6 6 3 5 3 5 3 5 3 5 53.2244 96.9715 -96.9994 -53.2524 158.112 -158.141 165.8937 74.4983 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 112 A 107 A 191 112 139.3644832064 8 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. One-electron integral symmetry used in STVInt NBasis= 107 RedAO= T EigKep= 3.23D-03 NBF= 107 NBsUse= 107 1.00D-06 EigRej= -1.00D+00 NBFU= 107 Berny optimization. saddle point Step number 31 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.02553 0.00015 0.00159 0.00389 0.00823 0.01491 0.02182 0.04584 0.05199 0.06620 0.07199 0.08152 0.09074 0.14621 0.15588 0.34014 0.36972 0.37993 3.295882664e-11 0.00000000e+00 Linear search 1 2 0.00013650 0.00000001 0.00000002 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 2.03381 2.03296 5.24728 2.03381 3.40896 5.44412 5.58699 2.91107 5.58683 5.43657 2.91107 2.07988 2.07529 1.66657 2.07988 1.66908 1.47541 1.66656 1.66369 1.66357 0.76443 1.61815 1.61801 1.51440 0.65636 1.98675 1.59558 3.14197 3.14231 1.02110 1.78901 -1.78883 -1.02092 2.75774 -2.75754 2.89495 1.29708 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00003 -0.00000 -0.00004 0.00004 -0.00035 0.00000 0.00031 0.00004 0.00000 -0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00000 0.00000 0.00012 -0.00013 0.00001 -0.00006 0.00001 0.00006 -0.00001 0.00004 0.00000 -0.00000 -0.00002 0.00011 0.00011 0.00009 0.00010 0.00009 0.00009 -0.00032 -0.00033 -0.00000 0.00000 0.00003 -0.00000 -0.00004 0.00004 -0.00035 0.00000 0.00031 0.00004 0.00000 -0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00000 0.00000 0.00012 -0.00013 0.00001 -0.00006 0.00001 0.00006 -0.00001 0.00004 0.00000 -0.00000 -0.00002 0.00011 0.00011 0.00009 0.00010 0.00009 0.00009 -0.00032 -0.00033 2.03381 2.03296 5.24731 2.03381 3.40892 5.44416 5.58664 2.91107 5.58715 5.43661 2.91107 2.07988 2.07530 1.66655 2.07988 1.66909 1.47541 1.66656 1.66381 1.66344 0.76443 1.61810 1.61802 1.51446 0.65635 1.98679 1.59558 3.14197 3.14230 1.02121 1.78912 -1.78873 -1.02082 2.75783 -2.75745 2.89463 1.29675 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000378 0.000137 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.486172e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 1 1 1 2 3 3 4 4 5 2 4 6 7 8 6 4 6 5 6 6 1.0762 1.0758 2.7767 1.0762 1.8039 2.8809 2.9565 1.5405 2.9564 2.8769 1.5405 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 4 4 6 7 1 1 3 1 1 2 2 2 3 1 1 1 1 1 1 1 4 4 4 6 6 6 6 6 6 4 7 8 7 8 7 8 3 5 5 3 5 3 4 5 5 119.1686 118.9056 95.4877 119.1684 95.6311 84.5347 95.4866 95.3222 95.3158 43.7986 92.7133 92.7051 86.7688 37.6066 113.8324 91.4199 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A17 6 1 8 7 -1 180.0214 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 2 2 7 7 8 8 7 1 1 1 1 1 1 1 4 4 4 4 4 4 6 3 5 3 5 3 5 3 58.5047 102.5025 -102.4922 -58.4944 158.0069 -157.9953 165.8685 -DE/DX = 0.0|-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 -0.0035275411 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0 0 0 0 0 0 0 0 105.9307032 AuxInfo=1/0/N:1;6;8/CRV:1.3;1.2;/rA:8C3HHHHAs2HF0/rB:s1;;s1;;s3s5;s1;;/rC:;;;;;;;; 0.000000 1.077402 0.000000 3.344619 3.244938 0.000000 1.077356 1.844516 2.998698 0.000000 3.344798 3.820576 2.205425 2.998418 0.000000 2.975356 3.012534 1.540837 2.990113 1.540840 0.000000 1.077403 1.843026 3.820627 1.844532 3.245776 3.012621 0.000000 2.156484 2.553421 5.346086 2.555568 5.346319 5.131741 2.553429 0.000000 CH5AsF(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 105.9307032 AuxInfo=1/0/N:1;6;8/CRV:1.3;1.2;/rA:8C3HHHHAs2HF0/rB:s1;;s1;;s3s5;s1;;/rC:;;;;;;;; 61.9326723 1.1145536 1.1141479 -425.77475 -53.77057 -48.05922 -48.05840 -48.05793 -24.52189 -10.19687 -6.92880 -4.98896 -4.98607 -4.98364 -1.57442 -1.57318 -1.57080 -1.56872 -1.56830 -0.99137 -0.66852 -0.56006 -0.41116 -0.41104 -0.32011 -0.29879 -0.27375 -0.27360 -0.25531 -0.16853 -0.04228 0.00988 0.04206 0.05020 0.05294 0.05731 0.07535 0.09099 0.09118 0.12811 0.14152 0.17485 0.18312 0.25874 0.26246 0.26479 0.26733 0.31123 0.31184 0.35375 0.39749 0.40394 0.41284 0.41702 0.42109 0.47318 0.48349 0.48496 0.53845 0.59534 0.62629 0.62937 0.65587 0.72519 0.83440 0.93037 1.30023 1.30053 1.31962 1.40004 1.40032 1.58080 1.59128 1.61826 1.62660 1.62702 1.65085 1.92678 2.36897 2.39564 2.42026 2.43441 2.55645 2.64747 2.66657 2.67053 2.79569 2.82648 2.96807 3.11971 3.12068 3.93503 3.93506 3.93860 3.93865 3.98904 6.08818 6.10287 6.12955 6.32330 6.41015 6.41023 6.48112 23.42321 47.84063 66.87543 243.12056 243.12094 243.13037 901.15641 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 C H H H H As H F -0.751360 0.298515 0.005184 0.297741 0.005180 -0.419835 0.298515 -0.733939 -1.00000 -8.9603 -0.0001 0.0517 8.9604 -95.8086 -34.6185 -36.2044 -0.0001 -0.9375 -0.0001 -40.2647 20.9253 19.3394 -0.0001 -0.9375 -0.0001 -208.6378 0.0010 -1.8647 -6.3329 -0.0023 -0.3459 -4.1134 -0.0015 -2.8986 0.0002 -1817.3626 -66.6655 -71.9836 -0.0019 -5.5363 0.0035 -0.0002 4.5804 -0.0001 -174.9177 -179.0465 -22.9473 0.0002 0.7217 -0.0021 0 0 0 0 0 0 0 0 105.9307032 AuxInfo=1/0/N:1;6;8/CRV:1.3;1.2;/rA:8C3HHHHAs2HF0/rB:s1;;s1;;s3s5;s1;;/rC:;;;;;;;; 0.000000 1.076244 0.000000 3.238569 3.189417 0.000000 1.075798 1.855867 2.956509 0.000000 3.238380 3.776122 2.205383 2.956425 0.000000 2.776742 2.880906 1.540471 2.876910 1.540472 0.000000 1.076245 1.853746 3.776205 1.855866 3.189044 2.880858 0.000000 1.803941 2.187199 4.901103 2.189154 4.900866 4.580683 2.187183 0.000000 CH5AsF(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 105.9307032 AuxInfo=1/0/N:1;6;8/CRV:1.3;1.2;/rA:8C3HHHHAs2HF0/rB:s1;;s1;;s3s5;s1;;/rC:;;;;;;;; 61.7848190 1.3715215 1.3708319 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= 112 112 112 112 112 MxSgAt= 8 MxSgA2= 8. 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 112 A 107 A 107 191 112 27 27 140.0494817344 8 8 8 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 -0.0035506256 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 112 A 107 A 107 191 112 27 27 140.7539062229 8 8 8 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 -0.0035747750 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 112 A 107 A 107 191 112 27 27 141.4747491845 8 8 8 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 -0.0035997621 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 112 A 107 A 107 191 112 27 27 142.2019812086 8 8 8 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 -0.0036222551 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 112 A 107 A 107 191 112 27 27 142.9320787766 8 8 8 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 -0.0036383194 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 112 A 107 A 107 191 112 27 27 143.6660512561 8 8 8 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 -0.0036444733 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 112 A 107 A 107 191 112 27 27 144.4002495450 8 8 8 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 -0.0036382496 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 112 A 107 A 107 191 112 27 27 145.1290832136 8 8 8 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 -0.0036170639 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 112 A 107 A 107 191 112 27 27 145.8583628643 8 8 8 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 -0.0035790755 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 112 A 107 A 107 191 112 27 27 146.5877291364 8 8 8 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 -0.0035247575 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 112 A 107 A 107 191 112 27 27 147.3103748726 8 8 8 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 -0.0034563815 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 112 A 107 A 107 191 112 27 27 148.0320033531 8 8 8 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 -0.0033796709 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 112 A 107 A 107 191 112 27 27 148.7529765347 8 8 8 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 -0.0033019617 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 112 A 107 A 107 191 112 27 27 149.4573875058 8 8 8 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 -0.0032288985 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 112 A 107 A 107 191 112 27 27 150.1276605103 8 8 8 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 -0.0031633790 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 112 A 107 A 107 191 112 27 27 150.1016046424 8 8 8 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 -0.0031654957 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 112 A 107 A 107 191 112 27 27 150.1045403584 8 8 8 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 -0.0031755002 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 112 A 107 A 107 191 112 27 27 150.2488943453 8 8 8 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 -0.0031652537 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 112 A 107 A 107 191 112 27 27 150.3345658539 8 8 8 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 -0.0031659287 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 112 A 107 A 107 191 112 27 27 150.1538022341 8 8 8 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 -0.0031676876 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 112 A 107 A 107 191 112 27 27 149.9551316030 8 8 8 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 -0.0031723191 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 112 A 107 A 107 191 112 27 27 150.0057884594 8 8 8 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 -0.0031748444 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 112 A 107 A 107 191 112 27 27 149.9904887012 8 8 8 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 -0.0031638262 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 112 A 107 A 107 191 112 27 27 150.0992981683 8 8 8 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 -0.0031670467 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 112 A 107 A 107 191 112 27 27 150.0993565158 8 8 8 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 -0.0031629769 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 112 A 107 A 107 191 112 27 27 150.1009787674 8 8 8 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 -0.0031641584 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 112 A 107 A 107 191 112 27 27 150.0992768569 8 8 8 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 -0.0031659827 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 112 A 107 A 107 191 112 27 27 150.1035427874 8 8 8 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 -0.0031667248 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 112 A 107 A 107 191 112 27 27 150.1055803015 8 8 8 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 -0.0031657987 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 112 A 107 A 107 191 112 27 27 150.1026151864 8 8 8 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 -0.0031660956 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. One-electron integral symmetry used in STVInt NBasis= 107 RedAO= T EigKep= 2.89D-03 NBF= 107 NBsUse= 107 1.00D-06 EigRej= -1.00D+00 NBFU= 107 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= 112 112 112 112 112 MxSgAt= 8 MxSgA2= 8. 1 Closed 1 1 1 -2376.46101847492 -2376.29089945802 0.170119016897 -2376.41211765846 -0.121218200440 -2376.88145956020 -0.469341901735 -2376.92806365673 -0.046604096533 -2376.93328622146 -0.005222564732 -2376.93388091875 -0.000594697285 -2376.93400001915 -0.000119100400 -2376.93401422277 -0.000014203623 -2376.93402009034 -0.000005867567 -2376.93402086340 -0.000000773058 -2376.93402087600 -0.000000012606 -2376.93402087629 -0.000000000285 -2376.93402087628 0.000000000009 -2376.93402088 14 2.373318536775e+03 -5.970231149866e+03 1.080615599300e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2097152000 LenX= 2080428776 LenY= 2080415791 Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using compressed storage, NAtomX= 8. Will process 9 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111 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. 2462 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=27914849. 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= 5778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 2097152000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 21 vectors produced by pass 0 Test12= 8.00D-15 3.70D-09 XBig12= 1.84D-01 3.47D-01. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 8.00D-15 3.70D-09 XBig12= 4.49D-02 6.21D-02. 21 vectors produced by pass 2 Test12= 8.00D-15 3.70D-09 XBig12= 9.73D-04 7.09D-03. 21 vectors produced by pass 3 Test12= 8.00D-15 3.70D-09 XBig12= 1.68D-05 1.01D-03. 21 vectors produced by pass 4 Test12= 8.00D-15 3.70D-09 XBig12= 1.11D-07 8.61D-05. 18 vectors produced by pass 5 Test12= 8.00D-15 3.70D-09 XBig12= 1.67D-10 3.81D-06. 3 vectors produced by pass 6 Test12= 8.00D-15 3.70D-09 XBig12= 2.48D-13 1.27D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 126 with 21 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 341.806 -0.002 71.176 1.268 -0.000 68.801 -3.52525350e+00 -4.82904167e-05 2.03232764e-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 6 1 1 1 1 33 1 9 0.033386478 -0.000001036 -0.000009183 -0.010391871 -0.002706716 -0.001353709 0.000109272 0.000634596 -0.000624731 -0.010319402 0.000002405 0.003238531 0.000107937 -0.000634969 -0.000625472 -0.015122777 0.000000232 0.001366310 -0.010391791 0.002704331 -0.001354760 0.012622154 0.000001157 -0.000636986 0.033386478 0.008798257 (Enter /mnt/data/applications/G16/g16/l716.exe) Closed 1 1 1 -2376.94529439543 -2376.94529920294 -0.000004807514 -2376.94529925786 -0.000000054920 -2376.94529926317 -0.000000005310 -2376.94529926432 -0.000000001149 -2376.94529926453 -0.000000000207 -2376.94529926455 -0.000000000023 -2376.94529926 7 2.373485636181e+03 -5.992834945307e+03 1.092302872651e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2097152000 LenX= 2080428776 LenY= 2080415791 Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. (Enter /mnt/data/applications/G16/g16/l716.exe) PT4651.200S 2020-08-12T17:54:29.000+02:00 Mulliken charges with hydrogens summed into heavy atoms: 1 1 6 8 C As F 0.143411 -0.409472 -0.733939 -1.00000 -425.75227 -53.74875 -48.03761 -48.03672 -48.03555 -24.55105 -10.19694 -6.90729 -4.96837 -4.96541 -4.96055 -1.55447 -1.55301 -1.54876 -1.54642 -1.54609 -1.03349 -0.66645 -0.54631 -0.41742 -0.41715 -0.34522 -0.31070 -0.29611 -0.29497 -0.24383 -0.15106 0.00354 0.01476 0.04636 0.05485 0.06187 0.06630 0.07846 0.09117 0.09122 0.12804 0.14742 0.17619 0.18574 0.26274 0.26427 0.27168 0.27419 0.31756 0.31884 0.35893 0.40135 0.41634 0.42235 0.42802 0.43180 0.47918 0.50445 0.50711 0.57671 0.60256 0.62739 0.63349 0.68082 0.73913 0.87920 0.96424 1.25706 1.25749 1.40719 1.46321 1.46349 1.56463 1.59020 1.60503 1.63565 1.63947 1.67938 2.01588 2.37897 2.39572 2.41750 2.43885 2.61597 2.66515 2.69568 2.69928 2.84204 2.87371 2.93564 3.12287 3.12424 3.90571 3.90580 3.91799 3.91801 4.15276 6.10814 6.12179 6.16762 6.34468 6.40056 6.40061 6.48158 23.44073 47.87411 66.87040 243.14294 243.14397 243.16664 901.19376 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 C H H H H As H F -0.712856 0.293434 -0.013665 0.293928 -0.013665 -0.568911 0.293433 -0.571697 -1.00000 -1.30945752e+00 6.29345697e-05 1.43262037e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3283 0.0002 0.0364 3.3285 -80.3439 -34.8748 -36.5575 -0.0003 -0.9396 0.0001 -29.7518 15.7172 14.0346 -0.0003 -0.9396 0.0001 -106.9760 0.0008 -2.0141 -1.8653 0.0020 0.5790 0.3626 0.0001 -3.1831 -0.0000 -1286.7431 -68.4519 -74.2121 -0.0016 -4.8966 -0.0021 0.0002 4.0918 0.0002 -146.0700 -149.9761 -23.8672 -0.0002 0.6940 -0.0001 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -2376.9452993 6.643E-9 2.066E-5 -22.1173367,11.685382,10.4319547,-0.0000695,0.7524467,-0.0001512 C01 [X(C1H5As1F1)] 1.3094794 -0.0000657 0.0121592 -0.000001599 0.000000885 0.000018484 -0.000017792 -0.000000480 0.000016099 0.000015033 -0.000000508 -0.000040330 0.000015738 -0.000000171 0.000015461 0.000016059 0.000000422 -0.000040757 -0.000006240 0.000000625 -0.000039240 -0.000016896 -0.000000206 0.000016265 -0.000004303 -0.000000566 0.000054018 105.9307032 AuxInfo=1/0/N:1;6;8/CRV:1.3;1.2;/rA:8C3HHHHAs2HF0/rB:s1;;s1;;s3s5;s1;;/rC:;;;;;;;; Gaussian 16 GINC-KIMIK2137 LMORAN ch3ash2-f-ts_6311+Gd_ch2cl2 AM64L-G16RevA.03 18 C1[X(CH5AsF)] 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 0 105.9307032 AuxInfo=1/0/N:1;6;8/CRV:1.3;1.2;/rA:8C3HHHHAs2HF0/rB:s1;;s1;;s3s5;s1;;/rC:;;;;;;;; ch3ash2-f-ts_6311+Gd_ch2cl2 Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 12 1 1 1 1 75 1 19 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 74.9215955 1.0078250 18.9984033 0 1 1 1 1 3 1 1 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 25.0800000 1.0000000 6.7500000 (Enter /mnt/data/applications/G16/g16/l101.exe) Structure from the checkpoint file: "/scratch/Gau-5841.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 1 1 1 2 3 3 4 4 5 2 4 6 7 8 6 4 6 5 6 6 1.0762 1.0758 2.7767 1.0762 1.8039 2.8809 2.9565 1.5405 2.9564 2.8769 1.5405 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 4 4 6 7 1 1 3 1 1 2 2 2 3 1 1 1 1 1 1 1 4 4 4 6 6 6 6 6 6 4 7 8 7 8 7 8 3 5 5 3 5 3 4 5 5 119.1686 118.9056 95.4877 119.1684 95.6311 84.5347 95.4866 95.3222 95.3158 43.7986 92.7133 92.7051 86.7688 37.6066 113.8324 91.4199 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A17 A18 6 6 1 1 8 8 7 7 -1 -2 180.0214 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.0413 D1 D2 D3 D4 D5 D6 D7 D8 2 2 7 7 8 8 7 7 1 1 1 1 1 1 1 1 4 4 4 4 4 4 6 6 3 5 3 5 3 5 3 5 58.5047 102.5025 -102.4922 -58.4944 158.0069 -157.9953 165.8685 74.3171 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.03256 -0.00025 0.00161 0.00232 0.00997 0.01555 0.02422 0.04993 0.05744 0.06762 0.07510 0.07972 0.08773 0.14366 0.15381 0.33798 0.37011 0.37862 R5 R3 D1 D2 D4 1 0.69578 -0.43294 0.24588 0.23840 -0.19184 D3 A8 A3 A9 A5 Angle between quadratic step and forces= 71.84 degrees. 1 2 0.00005629 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 2.03381 2.03296 5.24728 2.03381 3.40896 5.44412 5.58699 2.91107 5.58683 5.43657 2.91107 2.07988 2.07529 1.66657 2.07988 1.66908 1.47541 1.66656 1.66369 1.66357 0.76443 1.61815 1.61801 1.51440 0.65636 1.98675 1.59558 3.14197 3.14231 1.02110 1.78901 -1.78883 -1.02092 2.75774 -2.75754 2.89495 1.29708 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00003 -0.00001 -0.00019 0.00000 0.00024 0.00004 0.00000 -0.00000 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00002 -0.00004 -0.00000 -0.00007 0.00005 -0.00004 -0.00000 0.00006 0.00000 0.00002 -0.00003 -0.00000 -0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00008 -0.00008 0.00000 0.00000 0.00002 -0.00000 -0.00003 -0.00001 -0.00019 0.00000 0.00024 0.00004 0.00000 -0.00000 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00002 -0.00004 -0.00000 -0.00007 0.00005 -0.00004 -0.00000 0.00006 0.00000 0.00002 -0.00003 -0.00000 -0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00008 -0.00008 2.03381 2.03296 5.24731 2.03381 3.40893 5.44411 5.58680 2.91107 5.58707 5.43662 2.91107 2.07988 2.07530 1.66656 2.07988 1.66908 1.47543 1.66656 1.66370 1.66353 0.76443 1.61808 1.61806 1.51436 0.65636 1.98681 1.59558 3.14198 3.14228 1.02110 1.78900 -1.78884 -1.02094 2.75772 -2.75756 2.89488 1.29700 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000182 0.000056 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.584130e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 1 1 1 2 3 3 4 4 5 2 4 6 7 8 6 4 6 5 6 6 1.0762 1.0758 2.7767 1.0762 1.8039 2.8809 2.9565 1.5405 2.9564 2.8769 1.5405 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 4 4 6 7 1 1 3 1 1 2 2 2 3 1 1 1 1 1 1 1 4 4 4 6 6 6 6 6 6 4 7 8 7 8 7 8 3 5 5 3 5 3 4 5 5 119.1686 118.9056 95.4877 119.1684 95.6311 84.5347 95.4866 95.3222 95.3158 43.7986 92.7133 92.7051 86.7688 37.6066 113.8324 91.4199 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A17 6 1 8 7 -1 180.0214 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 2 2 7 7 8 8 7 1 1 1 1 1 1 1 4 4 4 4 4 4 6 3 5 3 5 3 5 3 58.5047 102.5025 -102.4922 -58.4944 158.0069 -157.9953 165.8685 -DE/DX = 0.0|-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 112 A 107 A 107 191 112 27 27 150.1026151864 8 8 8 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 -0.0031660956 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 1.076244 0.000000 3.238569 3.189417 0.000000 1.075798 1.855867 2.956509 0.000000 3.238380 3.776122 2.205383 2.956425 0.000000 2.776742 2.880906 1.540471 2.876910 1.540472 0.000000 1.076245 1.853746 3.776205 1.855866 3.189044 2.880858 0.000000 1.803941 2.187199 4.901103 2.189154 4.900866 4.580683 2.187183 0.000000 CH5AsF(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 105.9307032 AuxInfo=1/0/N:1;6;8/CRV:1.3;1.2;/rA:8C3HHHHAs2HF0/rB:s1;;s1;;s3s5;s1;;/rC:;;;;;;;; 61.7848190 1.3715215 1.3708319 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 107 RedAO= T EigKep= 2.89D-03 NBF= 107 NBsUse= 107 1.00D-06 EigRej= -1.00D+00 NBFU= 107 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= 112 112 112 112 112 MxSgAt= 8 MxSgA2= 8. 1 Closed 1 1 1 -2376.94529926453 -2376.94529926 1 2.373485630404e+03 -5.992834951006e+03 1.092302884127e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2097152000 LenX= 2080428776 LenY= 2080415791 Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using compressed storage, NAtomX= 8. Will process 9 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111 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. 2462 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=27914849. 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= 5778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 2097152000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 8.00D-15 3.70D-09 XBig12= 3.00D+02 1.35D+01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 8.00D-15 3.70D-09 XBig12= 4.73D+01 2.34D+00. 24 vectors produced by pass 2 Test12= 8.00D-15 3.70D-09 XBig12= 2.17D+00 3.84D-01. 24 vectors produced by pass 3 Test12= 8.00D-15 3.70D-09 XBig12= 1.85D-02 2.74D-02. 24 vectors produced by pass 4 Test12= 8.00D-15 3.70D-09 XBig12= 4.10D-05 1.67D-03. 17 vectors produced by pass 5 Test12= 8.00D-15 3.70D-09 XBig12= 5.66D-08 4.85D-05. 4 vectors produced by pass 6 Test12= 8.00D-15 3.70D-09 XBig12= 1.35D-10 2.27D-06. 2 vectors produced by pass 7 Test12= 8.00D-15 3.70D-09 XBig12= 2.06D-13 1.30D-07. InvSVY: IOpt=1 It= 1 EMax= 1.02D-15 Solved reduced A of dimension 143 with 27 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.096 0.002 70.429 -0.606 0.000 70.550 216.644 0.000 73.385 0.490 0.000 71.146 (Enter /mnt/data/applications/G16/g16/l716.exe) PT498S 2020-08-12T17:55:11.000+02:00 -425.75227 -53.74875 -48.03761 -48.03672 -48.03555 -24.55105 -10.19694 -6.90729 -4.96837 -4.96541 -4.96055 -1.55447 -1.55301 -1.54876 -1.54642 -1.54609 -1.03349 -0.66645 -0.54631 -0.41742 -0.41715 -0.34522 -0.31070 -0.29611 -0.29497 -0.24383 -0.15106 0.00354 0.01476 0.04636 0.05485 0.06187 0.06630 0.07846 0.09117 0.09122 0.12804 0.14742 0.17619 0.18574 0.26274 0.26427 0.27168 0.27419 0.31756 0.31884 0.35893 0.40135 0.41634 0.42235 0.42802 0.43180 0.47918 0.50445 0.50711 0.57671 0.60256 0.62740 0.63349 0.68082 0.73913 0.87920 0.96424 1.25706 1.25749 1.40719 1.46321 1.46349 1.56463 1.59020 1.60503 1.63565 1.63947 1.67938 2.01588 2.37897 2.39572 2.41750 2.43885 2.61597 2.66515 2.69568 2.69928 2.84204 2.87371 2.93564 3.12287 3.12424 3.90571 3.90580 3.91799 3.91801 4.15276 6.10814 6.12179 6.16762 6.34468 6.40056 6.40061 6.48158 23.44073 47.87411 66.87040 243.14294 243.14397 243.16664 901.19376 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 C H H H H As H F -0.712856 0.293434 -0.013666 0.293928 -0.013665 -0.568911 0.293433 -0.571697 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 6 8 C As F 0.167938 -0.596242 -0.571697 -1.00000 -1.30945718e+00 6.20046222e-05 1.43260433e-02 2.19096363e+02 1.59724308e-03 7.04292597e+01 -6.06342104e-01 7.50976459e-05 7.05499783e+01 -552.8692 -97.3090 -36.9165 -26.6104 0.0107 0.0116 0.0160 17.0790 163.7972 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -552.8681 -32.0662 163.3083 176.0950 180.2878 345.8395 358.6490 980.7384 983.6824 992.3649 1081.0389 1388.0763 1389.3950 2057.1601 2066.3573 3152.1130 3339.8180 3345.6535 12.8917 1.0168 2.1271 2.7184 7.1473 1.2836 1.3146 1.0339 1.0219 1.0314 1.0683 1.1057 1.1051 1.0198 1.0215 1.0092 1.1238 1.1242 2.3217 0.0006 0.0334 0.0497 0.1369 0.0905 0.0996 0.5859 0.5826 0.5984 0.7356 1.2552 1.2569 2.5427 2.5699 5.9080 7.3857 7.4142 3359.5096 0.3793 20.9686 28.0680 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