Gaussian 16 GINC-KIMIK2145 LMORAN ch3ash2-nh2-ts_6311+Gd_ch2cl2 AM64L-G16RevA.03 13-Aug-2020 Gaussian 16 25-Dec-2016 AM64L-G16RevA.03 10 10 (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 100.939 -1 1 AuxInfo=1/0/N:1;10;7/CRV:1.3;2*1.2/rA:10C3HHHHHN2HHAs2/rB:s1;s1;s1;;;;s7;s7;s5s6;/rC:;;;;;;;;;; g16 /mnt/data/applications/G16/g16/l1.exe "/scratch/Gau-13153.inp" -scrdir="/scratch/" mem=20000MB nprocshared=12 #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-nh2-ts_6311+Gd_ch2cl2 1 2 3 4 5 6 7 8 9 10 12 1 1 1 1 1 14 1 1 75 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 74.9215955 0 1 1 1 1 1 2 1 1 3 -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 1 1 1 1 1 5 6 7 7 2 3 4 7 10 10 10 8 9 1.0744 1.0746 1.0737 2.192 2.4502 1.4303 1.4298 1.0252 1.0252 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 2 3 3 3 4 4 1 1 8 1 1 5 1 1 1 1 1 1 1 1 1 7 7 7 10 10 10 3 4 7 10 4 7 10 7 10 8 9 9 5 6 6 119.7139 119.6268 86.9274 92.5162 120.2252 90.126 91.6864 86.3765 92.3661 100.4686 100.3575 103.7186 93.765 93.7743 93.1842 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A16 A17 7 7 1 1 10 10 2 2 -1 -2 179.4436 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.2279 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 2 2 3 3 4 4 8 8 9 9 2 2 3 3 4 4 1 1 1 1 1 1 7 7 7 7 1 1 1 1 1 1 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 8 9 8 9 8 9 5 6 5 6 5 6 5 6 5 6 172.6987 66.5022 52.9454 -53.2511 -67.3376 -173.5341 -20.5777 -113.9674 -127.0636 139.5466 166.5274 73.0802 -73.6275 -167.0747 46.7215 -46.7258 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 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= 113 RedAO= T EigKep= 1.36D-03 NBF= 113 NBsUse= 113 1.00D-06 EigRej= -1.00D+00 NBFU= 113 Berny optimization. saddle point Step number 12 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.04722 0.00031 0.00070 0.02294 0.02968 0.03489 0.03682 0.03774 0.03980 0.04752 0.05051 0.05917 0.06980 0.07109 0.08640 0.09663 0.09863 0.17671 0.26815 0.37794 0.37860 0.38034 0.41040 0.41528 4.486157973e-12 0.00000000e+00 Linear search 1 2 0.00054572 0.00000021 0.00000024 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 2.03064 2.03091 2.02888 4.19721 4.77645 2.90750 2.90657 1.93726 1.93735 2.09035 2.08655 1.51390 1.62202 2.09677 1.56336 1.60126 1.50651 1.61770 1.74073 1.74088 1.81057 1.61991 1.62607 1.59881 3.13592 3.11826 3.01935 1.17106 0.92757 -0.92072 -1.17097 -3.01926 -0.35000 -1.95104 -2.20172 2.48043 2.91105 1.30944 -1.27897 -2.88058 0.82036 -0.78124 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00009 0.00012 -0.00006 -0.00006 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00005 -0.00001 -0.00002 -0.00003 0.00000 0.00000 -0.00006 -0.00002 -0.00001 -0.00007 0.00005 -0.00002 0.00004 0.00003 0.00066 0.00069 0.00066 0.00069 0.00066 0.00069 0.00159 0.00160 0.00163 0.00164 0.00093 0.00094 0.00093 0.00095 0.00093 0.00094 -0.00000 0.00000 0.00000 0.00009 0.00012 -0.00006 -0.00006 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00005 -0.00001 -0.00002 -0.00003 0.00000 0.00000 -0.00006 -0.00002 -0.00001 -0.00007 0.00005 -0.00002 0.00004 0.00003 0.00066 0.00069 0.00066 0.00069 0.00066 0.00069 0.00159 0.00160 0.00163 0.00164 0.00093 0.00094 0.00093 0.00095 0.00093 0.00094 2.03064 2.03091 2.02888 4.19730 4.77657 2.90744 2.90651 1.93726 1.93735 2.09035 2.08654 1.51389 1.62208 2.09676 1.56334 1.60123 1.50651 1.61771 1.74067 1.74086 1.81056 1.61983 1.62611 1.59879 3.13596 3.11829 3.02001 1.17175 0.92823 -0.92003 -1.17031 -3.01857 -0.34841 -1.94944 -2.20009 2.48207 2.91198 1.31039 -1.27804 -2.87963 0.82129 -0.78030 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.001678 0.000546 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.285655e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 1 1 1 1 5 6 7 7 2 3 4 7 10 10 10 8 9 1.0746 1.0747 1.0736 2.2211 2.5276 1.5386 1.5381 1.0252 1.0252 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 2 3 3 3 4 4 1 1 8 1 1 5 1 1 1 1 1 1 1 1 1 7 7 7 10 10 10 3 4 7 10 4 7 10 7 10 8 9 9 5 6 6 119.768 119.5502 86.7399 92.9351 120.136 89.5737 91.7456 86.3165 92.6874 99.7364 99.745 103.7379 92.8138 93.1668 91.6049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A16 7 1 10 2 -1 179.675 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 2 2 3 3 4 4 8 8 9 9 2 2 3 3 4 1 1 1 1 1 1 7 7 7 7 1 1 1 1 1 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 9 8 9 8 9 5 6 5 6 5 6 5 6 5 172.996 67.0967 53.146 -52.7534 -67.0916 -172.9909 -20.0535 -111.7864 -126.1491 142.118 166.7907 75.0256 -73.2797 -165.0449 47.0032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0039692632 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0 0 0 0 0 0 0 0 0 0 100.939 AuxInfo=1/0/N:1;10;7/CRV:1.3;2*1.2/rA:10C3HHHHHN2HHAs2/rB:s1;s1;s1;;;;s7;s7;s5s6;/rC:;;;;;;;;;; 0.000000 1.074363 0.000000 1.074575 1.858347 0.000000 1.073704 1.856774 1.862572 0.000000 2.917063 3.589267 2.993436 2.790776 0.000000 2.917035 3.002001 3.579388 2.790891 2.077805 0.000000 2.192040 2.388897 2.443382 2.379156 4.947342 4.925467 0.000000 2.583148 3.114240 2.555990 2.582688 4.966871 5.320056 1.025176 0.000000 2.581497 2.584943 2.556034 3.105159 5.396960 5.418290 1.025192 1.612607 0.000000 2.450183 2.718233 2.704270 2.715411 1.430254 1.429845 4.641617 4.938764 4.942406 0.000000 53.3055215 1.5356967 1.5329495 -14.20394 -10.15812 -6.90869 -4.96946 -4.96649 -4.96297 -1.55650 -1.55413 -1.55095 -1.54910 -1.54825 -0.73579 -0.64928 -0.56372 -0.40247 -0.39653 -0.36583 -0.32692 -0.26338 -0.23560 -0.20356 -0.12877 0.00784 0.01936 0.04845 0.05405 0.06594 0.07443 0.07547 0.09316 0.09719 0.11890 0.14403 0.14453 0.15661 0.16604 0.18450 0.19277 0.23086 0.25083 0.28311 0.30842 0.31812 0.33866 0.37392 0.40253 0.41617 0.43027 0.44012 0.50404 0.51102 0.51729 0.55129 0.60285 0.62528 0.64770 0.65639 0.66007 0.71220 0.77316 0.81965 0.84133 0.88006 0.91018 0.99093 1.25686 1.37737 1.38156 1.55946 1.60677 1.61321 1.65432 1.65866 1.81592 2.04585 2.06035 2.07959 2.13276 2.19524 2.39629 2.42039 2.43203 2.44110 2.65535 2.66611 2.68963 2.70819 2.71215 2.80648 2.87986 2.94278 3.00846 3.15823 3.16061 3.96284 4.02542 4.08852 6.11975 6.12647 6.20224 6.39999 23.48398 35.43060 47.91527 243.14838 243.15209 243.20520 901.24686 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 C H H H H H N H H As -0.808103 0.285647 0.286366 0.289016 0.014365 0.015840 -1.221495 0.284010 0.282995 -0.428641 -1.00000 0.0438 1.2309 1.2914 1.7846 -79.3653 -41.0343 -37.6381 12.7930 -4.7526 1.8693 -26.6860 11.6449 15.0411 12.7930 -4.7526 1.8693 117.1876 -26.1091 23.9162 30.5636 -7.9102 20.8191 39.2093 -12.0537 9.4526 -5.2749 -1510.0339 -111.6781 -91.7481 191.1662 -103.7960 93.8851 13.1170 -56.0116 13.9941 -237.8698 -212.7486 -36.0099 19.3326 -23.0429 35.9797 0 0 0 0 0 0 0 0 0 0 100.939 AuxInfo=1/0/N:1;10;7/CRV:1.3;2*1.2/rA:10C3HHHHHN2HHAs2/rB:s1;s1;s1;;;;s7;s7;s5s6;/rC:;;;;;;;;;; 0.000000 1.074567 0.000000 1.074709 1.859148 0.000000 1.073636 1.856168 1.861796 0.000000 3.022870 3.713480 3.084369 2.881786 0.000000 3.030504 3.126413 3.701037 2.874159 2.205791 0.000000 2.221067 2.411716 2.460207 2.404045 5.062845 5.055249 0.000000 2.598886 3.125383 2.562887 2.594957 5.048260 5.428778 1.025153 0.000000 2.599043 2.602559 2.560721 3.118708 5.503273 5.551947 1.025203 1.612811 0.000000 2.527587 2.796702 2.776543 2.792109 1.538582 1.538091 4.748314 5.028609 5.034255 0.000000 49.8720085 1.4643833 1.4619046 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= 118 118 118 118 118 MxSgAt= 10 MxSgA2= 10. 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 10 10 10 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 -0.0039729020 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 10 10 10 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 -0.0039780155 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 10 10 10 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 -0.0039845542 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 10 10 10 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 -0.0039925521 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 10 10 10 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 -0.0040019498 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 10 10 10 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 -0.0040125907 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 10 10 10 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 -0.0040241822 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 10 10 10 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 -0.0040361828 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 10 10 10 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 -0.0040392056 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 10 10 10 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 -0.0040392349 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 10 10 10 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 -0.0040391748 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= 113 RedAO= T EigKep= 1.39D-03 NBF= 113 NBsUse= 113 1.00D-06 EigRej= -1.00D+00 NBFU= 113 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= 118 118 118 118 118 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 1 1 -2332.56244470859 -2332.66541002597 -0.102965317380 -2332.82032606573 -0.154916039755 -2332.93843079540 -0.118104729670 -2332.96776302416 -0.029332228766 -2332.97264059404 -0.004877569873 -2332.97323277943 -0.000592185399 -2332.97339310837 -0.000160328937 -2332.97340207356 -0.000008965189 -2332.97340372488 -0.000001651318 -2332.97340378113 -0.000000056249 -2332.97340378271 -0.000000001581 -2332.97340378271 -0.000000000006 -2332.97340378274 -0.000000000021 -2332.97340378 14 2.329847180448e+03 -5.905624339206e+03 1.081878370498e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2621440000 LenX= 2600663183 LenY= 2600648818 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using compressed storage, NAtomX= 10. Will process 11 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111 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. 3079 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=32019761. 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= 6441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 2621440000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 27 vectors produced by pass 0 Test12= 7.04D-15 3.03D-09 XBig12= 2.18D-01 2.22D-01. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.04D-15 3.03D-09 XBig12= 1.87D-02 3.40D-02. 27 vectors produced by pass 2 Test12= 7.04D-15 3.03D-09 XBig12= 1.10D-03 8.22D-03. 27 vectors produced by pass 3 Test12= 7.04D-15 3.03D-09 XBig12= 1.23D-05 1.05D-03. 27 vectors produced by pass 4 Test12= 7.04D-15 3.03D-09 XBig12= 2.65D-08 2.88D-05. 22 vectors produced by pass 5 Test12= 7.04D-15 3.03D-09 XBig12= 2.97D-11 8.07D-07. 2 vectors produced by pass 6 Test12= 7.04D-15 3.03D-09 XBig12= 3.57D-14 3.14D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 159 with 27 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 313.439 -32.601 88.187 17.595 -0.942 83.597 1.72207127e-02 4.84284202e-01 5.08091292e-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 6 1 1 1 1 1 7 1 1 33 -0.005605373 0.000543100 -0.000288948 0.001651963 -0.000210573 0.000227035 0.001655302 -0.000278091 0.000171970 0.001601965 -0.000035543 -0.000074631 -0.005057258 0.009256748 0.041279679 -0.009102227 -0.041285394 0.005967194 0.004338615 -0.000918324 0.000370102 0.000173655 0.000095190 0.000203066 0.000244581 0.000108969 -0.000123936 0.010098776 0.032723918 -0.047731531 0.047731531 0.015437369 (Enter /mnt/data/applications/G16/g16/l716.exe) Closed 1 1 1 -2332.98184584310 -2332.98184977712 -0.000003934019 -2332.98184982829 -0.000000051174 -2332.98184982708 0.000000001207 -2332.98184982926 -0.000000002176 -2332.98184982929 -0.000000000030 -2332.98184982930 -0.000000000009 -2332.98184983 7 2.329584986464e+03 -5.895956645733e+03 1.077103701522e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2621440000 LenX= 2600663183 LenY= 2600648818 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. (Enter /mnt/data/applications/G16/g16/l716.exe) PT2643.600S 2020-08-13T11:46:03.000+02:00 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 10 C N As 0.052926 -0.654490 -0.398436 -1.00000 -14.20805 -10.16159 -6.91532 -4.97600 -4.97320 -4.96917 -1.56195 -1.56054 -1.55700 -1.55492 -1.55443 -0.73753 -0.64762 -0.54881 -0.40312 -0.39703 -0.36824 -0.31275 -0.26104 -0.23929 -0.20585 -0.13234 0.00497 0.01502 0.04628 0.05396 0.05965 0.06156 0.07033 0.09181 0.09542 0.11677 0.13667 0.14336 0.15098 0.16564 0.18013 0.18909 0.22992 0.24791 0.27980 0.31337 0.31976 0.33963 0.37513 0.39534 0.41418 0.42872 0.43153 0.49022 0.50544 0.51153 0.54879 0.59483 0.61520 0.64181 0.65183 0.65782 0.68935 0.74098 0.81699 0.83811 0.87753 0.91020 0.98677 1.25069 1.37072 1.37470 1.55391 1.59727 1.61139 1.65171 1.65287 1.79682 2.04222 2.05673 2.07554 2.12395 2.19051 2.38575 2.42249 2.43323 2.44648 2.65126 2.66077 2.68351 2.70217 2.70525 2.83647 2.88441 2.94041 2.98910 3.15387 3.15648 3.96003 4.02249 4.08481 6.11338 6.11821 6.18678 6.36742 23.47827 35.42315 47.88589 243.13844 243.14072 243.18306 901.21042 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 C H H H H H N H H As -0.790379 0.287112 0.287297 0.290804 -0.006358 -0.004630 -1.221143 0.288973 0.287701 -0.419377 -1.00000 2.04811783e-01 5.44385359e-01 4.10780864e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5206 1.3837 1.0441 1.8099 -80.7328 -41.1876 -37.7663 12.5207 -4.1301 1.5204 -27.5039 12.0413 15.4626 12.5207 -4.1301 1.5204 126.6779 -27.0959 25.3158 32.3738 -7.4248 20.2903 40.8678 -12.4424 9.7575 -4.6487 -1585.5735 -116.4253 -96.6521 197.4861 -107.2942 97.5548 13.3926 -59.7822 14.6298 -248.3439 -222.3720 -37.7955 18.2880 -24.0787 37.4726 0 -2332.9818498 5.352E-9 9.999E-6 -20.4484765,8.9524062,11.4960702,9.3088562,-3.0705991,1.1304142 C01 [X(C1H7As1N1)] -2.0717418 1.1851093 -0.0944197 0.000001556 -0.000001837 0.000000471 0.000008343 -0.000009648 0.000004630 0.000002902 -0.000000798 -0.000006538 -0.000004083 0.000005223 0.000004664 -0.000005122 0.000008646 -0.000033927 0.000002372 0.000014458 -0.000009284 0.000002992 -0.000004133 0.000017267 -0.000006115 0.000004046 0.000015147 0.000004866 -0.000007726 0.000015873 -0.000007712 -0.000008230 -0.000008305 100.939 AuxInfo=1/0/N:1;10;7/CRV:1.3;2*1.2/rA:10C3HHHHHN2HHAs2/rB:s1;s1;s1;;;;s7;s7;s5s6;/rC:;;;;;;;;;; Gaussian 16 GINC-KIMIK2145 LMORAN ch3ash2-nh2-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 0 100.939 AuxInfo=1/0/N:1;10;7/CRV:1.3;2*1.2/rA:10C3HHHHHN2HHAs2/rB:s1;s1;s1;;;;s7;s7;s5s6;/rC:;;;;;;;;;; ch3ash2-nh2-ts_6311+Gd_ch2cl2 Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 12 1 1 1 1 1 14 1 1 75 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 74.9215955 0 1 1 1 1 1 2 1 1 3 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 1.0000000 1.0000000 25.0800000 (Enter /mnt/data/applications/G16/g16/l101.exe) Structure from the checkpoint file: "/scratch/Gau-13154.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 1 1 1 1 5 6 7 7 2 3 4 7 10 10 10 8 9 1.0746 1.0747 1.0736 2.2211 2.5276 1.5386 1.5381 1.0252 1.0252 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 2 3 3 3 4 4 1 1 8 1 1 5 1 1 1 1 1 1 1 1 1 7 7 7 10 10 10 3 4 7 10 4 7 10 7 10 8 9 9 5 6 6 119.768 119.5502 86.7399 92.9351 120.136 89.5737 91.7456 86.3165 92.6874 99.7364 99.745 103.7379 92.8138 93.1668 91.6049 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A16 A17 7 7 1 1 10 10 2 2 -1 -2 179.675 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.6631 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 2 2 3 3 4 4 8 8 9 9 2 2 3 3 4 4 1 1 1 1 1 1 7 7 7 7 1 1 1 1 1 1 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 8 9 8 9 8 9 5 6 5 6 5 6 5 6 5 6 172.996 67.0967 53.146 -52.7534 -67.0916 -172.9909 -20.0535 -111.7864 -126.1491 142.118 166.7907 75.0256 -73.2797 -165.0449 47.0032 -44.7619 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.04607 0.00031 0.00062 0.02284 0.02901 0.03237 0.03514 0.03743 0.03906 0.04239 0.04524 0.05550 0.06709 0.06879 0.07826 0.08701 0.08995 0.16148 0.16280 0.37894 0.37960 0.38218 0.41080 0.41570 R4 R5 A6 A9 A8 1 0.66758 -0.59271 -0.19286 0.19238 -0.18299 A4 A7 A3 A2 A1 Angle between quadratic step and forces= 83.45 degrees. 1 2 0.00055390 0.00000022 0.00000024 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 2.03064 2.03091 2.02888 4.19721 4.77645 2.90750 2.90657 1.93726 1.93735 2.09035 2.08655 1.51390 1.62202 2.09677 1.56336 1.60126 1.50651 1.61770 1.74073 1.74088 1.81057 1.61991 1.62607 1.59881 3.13592 3.11826 3.01935 1.17106 0.92757 -0.92072 -1.17097 -3.01926 -0.35000 -1.95104 -2.20172 2.48043 2.91105 1.30944 -1.27897 -2.88058 0.82036 -0.78124 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00014 0.00018 -0.00007 -0.00007 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00006 -0.00001 -0.00003 -0.00003 -0.00000 0.00001 -0.00007 -0.00003 -0.00001 -0.00008 0.00004 -0.00002 0.00005 0.00004 0.00066 0.00069 0.00065 0.00068 0.00066 0.00069 0.00160 0.00162 0.00164 0.00166 0.00094 0.00096 0.00095 0.00097 0.00094 0.00096 -0.00000 0.00000 0.00000 0.00014 0.00018 -0.00007 -0.00007 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00006 -0.00001 -0.00003 -0.00003 -0.00000 0.00001 -0.00007 -0.00003 -0.00001 -0.00008 0.00004 -0.00002 0.00005 0.00004 0.00066 0.00069 0.00065 0.00068 0.00066 0.00069 0.00160 0.00162 0.00164 0.00166 0.00094 0.00096 0.00095 0.00097 0.00094 0.00096 2.03064 2.03091 2.02888 4.19735 4.77663 2.90743 2.90650 1.93726 1.93735 2.09035 2.08654 1.51388 1.62209 2.09676 1.56333 1.60123 1.50651 1.61771 1.74066 1.74084 1.81056 1.61982 1.62611 1.59879 3.13597 3.11830 3.02001 1.17175 0.92822 -0.92004 -1.17031 -3.01857 -0.34840 -1.94942 -2.20008 2.48209 2.91199 1.31041 -1.27802 -2.87961 0.82130 -0.78028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.001708 0.000554 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.801307e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 1 1 1 1 5 6 7 7 2 3 4 7 10 10 10 8 9 1.0746 1.0747 1.0736 2.2211 2.5276 1.5386 1.5381 1.0252 1.0252 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 2 3 3 3 4 4 1 1 8 1 1 5 1 1 1 1 1 1 1 1 1 7 7 7 10 10 10 3 4 7 10 4 7 10 7 10 8 9 9 5 6 6 119.768 119.5502 86.7399 92.9351 120.136 89.5737 91.7456 86.3165 92.6874 99.7364 99.745 103.7379 92.8138 93.1668 91.6049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A16 7 1 10 2 -1 179.675 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 2 2 3 3 4 4 8 8 9 9 2 2 3 3 4 1 1 1 1 1 1 7 7 7 7 1 1 1 1 1 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 9 8 9 8 9 5 6 5 6 5 6 5 6 5 172.996 67.0967 53.146 -52.7534 -67.0916 -172.9909 -20.0535 -111.7864 -126.1491 142.118 166.7907 75.0256 -73.2797 -165.0449 47.0032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 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 -0.0040391748 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 1.074567 0.000000 1.074709 1.859148 0.000000 1.073636 1.856168 1.861796 0.000000 3.022870 3.713480 3.084369 2.881786 0.000000 3.030504 3.126413 3.701037 2.874159 2.205791 0.000000 2.221067 2.411716 2.460207 2.404045 5.062845 5.055249 0.000000 2.598886 3.125383 2.562887 2.594957 5.048260 5.428778 1.025153 0.000000 2.599043 2.602559 2.560721 3.118708 5.503273 5.551947 1.025203 1.612811 0.000000 2.527587 2.796702 2.776543 2.792109 1.538582 1.538091 4.748314 5.028609 5.034255 0.000000 49.8720085 1.4643833 1.4619046 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= 113 RedAO= T EigKep= 1.39D-03 NBF= 113 NBsUse= 113 1.00D-06 EigRej= -1.00D+00 NBFU= 113 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= 118 118 118 118 118 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 1 1 -2332.98184982931 -2332.98184983 1 2.329584993135e+03 -5.895956642496e+03 1.077103691615e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2621440000 LenX= 2600663183 LenY= 2600648818 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using compressed storage, NAtomX= 10. Will process 11 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111 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. 3079 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=32019761. 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= 6441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 2621440000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 7.04D-15 3.03D-09 XBig12= 5.13D+02 1.63D+01. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 7.04D-15 3.03D-09 XBig12= 5.30D+01 2.25D+00. 30 vectors produced by pass 2 Test12= 7.04D-15 3.03D-09 XBig12= 8.50D-01 1.39D-01. 30 vectors produced by pass 3 Test12= 7.04D-15 3.03D-09 XBig12= 2.65D-03 8.50D-03. 30 vectors produced by pass 4 Test12= 7.04D-15 3.03D-09 XBig12= 3.98D-06 3.47D-04. 18 vectors produced by pass 5 Test12= 7.04D-15 3.03D-09 XBig12= 7.35D-09 1.66D-05. 3 vectors produced by pass 6 Test12= 7.04D-15 3.03D-09 XBig12= 1.43D-11 6.06D-07. 2 vectors produced by pass 7 Test12= 7.04D-15 3.03D-09 XBig12= 1.93D-14 4.01D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 173 with 33 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 363.606 -38.830 92.429 21.636 -2.749 86.646 327.038 -35.042 93.361 20.221 -1.802 88.945 (Enter /mnt/data/applications/G16/g16/l716.exe) PT668.600S 2020-08-13T11:47:00.000+02:00 -14.20805 -10.16159 -6.91532 -4.97600 -4.97320 -4.96917 -1.56195 -1.56054 -1.55700 -1.55492 -1.55443 -0.73753 -0.64762 -0.54881 -0.40312 -0.39703 -0.36824 -0.31275 -0.26104 -0.23929 -0.20585 -0.13234 0.00497 0.01502 0.04628 0.05396 0.05965 0.06156 0.07033 0.09181 0.09542 0.11677 0.13667 0.14336 0.15098 0.16564 0.18013 0.18909 0.22992 0.24791 0.27980 0.31337 0.31976 0.33963 0.37513 0.39534 0.41418 0.42872 0.43153 0.49022 0.50544 0.51153 0.54879 0.59483 0.61520 0.64181 0.65183 0.65782 0.68935 0.74098 0.81699 0.83811 0.87753 0.91020 0.98677 1.25069 1.37072 1.37470 1.55391 1.59727 1.61139 1.65171 1.65287 1.79682 2.04222 2.05673 2.07554 2.12395 2.19051 2.38575 2.42249 2.43323 2.44648 2.65126 2.66077 2.68351 2.70217 2.70525 2.83647 2.88441 2.94041 2.98910 3.15387 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