Gaussian 16 GINC-KIMIK2038 LMORAN ch3c6h5-cn-ts_6311+Gd_ch2cl2 AM64L-G16RevA.03 13-May-2020 Gaussian 16 25-Dec-2016 AM64L-G16RevA.03 17 17 (5D, 7F) 6-311+G(d) RB3LYP 6-311+G(d) FTS #p opt=(ts,calcfc,noeigentest,maxstep=4) freq=noraman b3lyp/6-311+G(d) scrf=(smd,solvent=dichloromethane) empiricaldispersion=gd3 nosymm 110.0923 -1 1 AuxInfo=1/0/N:12,8,10,6,7,5;16,17;1/E:(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.2;1.1,2.1;1.3/rA:17C3HHHC2C3C3C3HC3HC3HHHC1N1/rB:s1;s1;s1;;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;;s16;/rC:;;;;;;;;;;;;;;;;; g16 /mnt/data/applications/G16/g16/l1.exe "/scratch/Gau-26650.inp" -scrdir="/scratch/" mem=3000MB nprocshared=4 #p opt=(ts,calcfc,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 ch3c6h5-cn-ts_6311+Gd_ch2cl2 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 14 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 2 -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 -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 R19 R20 1 1 1 1 1 2 3 4 5 5 6 6 7 7 8 8 10 10 12 16 2 3 4 5 16 5 5 5 6 7 8 9 10 11 12 13 12 14 15 17 1.0749 1.0744 1.0749 2.3371 1.9209 2.4794 2.4795 2.4791 1.4085 1.408 1.4028 1.0931 1.4028 1.0934 1.3978 1.0886 1.3976 1.0886 1.0864 1.1685 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A34 2 2 2 3 3 4 1 1 2 2 2 2 3 3 3 4 4 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 16 3 4 16 4 16 16 6 7 3 4 6 7 4 6 7 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 17 119.2593 118.8849 94.3436 119.2598 97.4213 94.3313 124.4065 120.5058 43.9176 43.8431 109.3275 130.1496 43.9208 149.9642 94.9481 109.3281 130.1149 115.0877 123.0831 119.6384 117.2785 123.1462 119.5268 117.327 119.8539 120.4193 119.7268 119.8112 120.436 119.7528 119.0178 120.4911 120.491 163.1199 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A35 A36 5 5 1 1 16 16 2 2 -1 -2 178.9752 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.8023 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 D40 D41 6 7 2 3 4 1 1 2 2 3 3 4 4 7 7 1 1 2 2 3 3 4 4 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 14 5 5 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 16 16 16 16 16 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 17 17 17 17 17 8 9 8 9 8 9 8 9 8 9 10 11 10 11 10 11 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 -0.1754 179.7757 -59.878 179.8433 59.5667 179.9617 -0.0354 -156.735 23.2678 179.9665 -0.0307 156.6539 -23.3432 -0.0018 -179.999 -179.9627 0.0345 150.8153 -29.1875 -179.9817 0.0155 -150.7265 29.2707 0.0024 179.9996 0.0011 -179.9995 179.9983 -0.0023 -0.0022 179.9988 -179.9995 0.0015 -0.0008 -179.9998 179.9999 0.0008 0.0013 -179.9997 -179.9997 -0.0007 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 17 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= 222 RedAO= T EigKep= 3.26D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Berny optimization. saddle point Step number 14 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.07576 0.00002 0.00038 0.00073 0.00247 0.00334 0.01032 0.01353 0.01366 0.01586 0.01696 0.01734 0.02131 0.02209 0.02414 0.02538 0.02983 0.04946 0.05763 0.06048 0.09699 0.10356 0.10754 0.10797 0.12149 0.12263 0.12612 0.12937 0.19126 0.19327 0.26256 0.28110 0.32519 0.32818 0.32913 0.34257 0.34568 0.34590 0.35182 0.37859 0.38723 0.43294 0.44131 0.47939 1.13379 9.629083642e-11 0.00000000e+00 Linear search 1 2 0.00024843 0.00000020 0.00000010 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 A36 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 D40 D41 2.03096 2.03043 2.03098 4.41578 3.65205 4.68220 4.69365 4.68151 2.66127 2.66019 2.65032 2.06665 2.65084 2.06695 2.64154 2.05836 2.64102 2.05828 2.05394 2.20243 2.08074 2.07617 1.65406 2.08160 1.68768 1.64971 2.14369 2.13137 0.76589 0.76596 1.89667 2.27319 0.76615 2.58859 1.68639 1.86949 2.31738 2.00808 2.14910 2.08637 2.04772 2.14938 2.08662 2.04719 2.09158 2.10176 2.08985 2.09144 2.10192 2.08983 2.07678 2.10313 2.10328 2.92930 3.12988 3.16729 -0.05902 3.09291 -1.14442 3.04092 0.94299 -3.13060 0.00995 -2.71528 0.42527 3.11922 -0.02342 2.76130 -0.38134 0.00057 3.14111 3.13056 -0.01026 2.60270 -0.53812 -3.13015 0.01222 -2.63706 0.50531 -0.00069 -3.14151 -0.00016 3.14124 -3.14073 0.00068 0.00040 -3.14137 3.14123 -0.00054 -0.00017 3.14137 -3.14158 -0.00003 0.00006 -3.14149 -3.14136 0.00028 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00000 -0.00001 0.00000 -0.00013 0.00011 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00005 -0.00000 -0.00001 0.00007 0.00017 -0.00018 0.00001 -0.00001 0.00002 0.00002 -0.00000 0.00019 -0.00019 0.00029 -0.00032 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 0.00018 -0.00005 -0.00012 0.00148 0.00152 0.00180 0.00181 0.00180 -0.00001 -0.00001 -0.00010 -0.00010 0.00030 0.00030 -0.00014 -0.00014 -0.00000 0.00000 0.00002 0.00001 0.00013 0.00013 -0.00015 -0.00016 -0.00002 -0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00013 0.00011 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00005 -0.00000 -0.00001 0.00007 0.00017 -0.00018 0.00001 -0.00001 0.00002 0.00002 -0.00000 0.00019 -0.00019 0.00029 -0.00032 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 0.00018 -0.00005 -0.00012 0.00148 0.00152 0.00180 0.00181 0.00180 -0.00001 -0.00001 -0.00010 -0.00010 0.00030 0.00030 -0.00014 -0.00014 -0.00000 0.00000 0.00002 0.00001 0.00013 0.00013 -0.00015 -0.00016 -0.00002 -0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.03095 2.03043 2.03097 4.41578 3.65203 4.68220 4.69352 4.68163 2.66127 2.66019 2.65032 2.06664 2.65084 2.06695 2.64154 2.05836 2.64102 2.05828 2.05394 2.20243 2.08075 2.07616 1.65401 2.08160 1.68767 1.64977 2.14386 2.13119 0.76590 0.76595 1.89669 2.27321 0.76615 2.58878 1.68620 1.86978 2.31706 2.00809 2.14910 2.08637 2.04772 2.14938 2.08662 2.04719 2.09158 2.10176 2.08985 2.09144 2.10192 2.08983 2.07679 2.10312 2.10328 2.92948 3.12983 3.16717 -0.05753 3.09443 -1.14261 3.04272 0.94479 -3.13061 0.00994 -2.71538 0.42516 3.11952 -0.02312 2.76116 -0.38148 0.00057 3.14111 3.13058 -0.01024 2.60283 -0.53799 -3.13031 0.01206 -2.63708 0.50529 -0.00068 -3.14150 -0.00017 3.14124 -3.14073 0.00068 0.00039 -3.14137 3.14123 -0.00054 -0.00017 3.14138 -3.14158 -0.00003 0.00006 -3.14148 -3.14136 0.00028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.001130 0.000249 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.049200e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 1 1 2 3 4 5 5 6 6 7 7 8 8 10 10 12 16 2 3 4 5 16 5 5 5 6 7 8 9 10 11 12 13 12 14 15 17 1.0747 1.0745 1.0747 2.3367 1.9326 2.4777 2.4838 2.4774 1.4083 1.4077 1.4025 1.0936 1.4028 1.0938 1.3978 1.0892 1.3976 1.0892 1.0869 1.1655 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A34 2 2 2 3 3 4 1 1 2 2 2 2 3 3 3 4 4 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 16 3 4 16 4 16 16 6 7 3 4 6 7 4 6 7 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 17 119.2177 118.9557 94.7707 119.2669 96.697 94.5211 122.8243 122.1184 43.8821 43.8863 108.6711 130.2441 43.8972 148.3153 96.623 107.1138 132.7763 115.0545 123.1344 119.5399 117.3256 123.1505 119.5544 117.2951 119.8387 120.4219 119.7394 119.8309 120.4309 119.7382 118.991 120.5002 120.5088 167.8365 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A35 5 1 16 2 -1 179.329 -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 D39 D40 6 7 2 3 4 1 1 2 2 3 3 4 4 7 7 1 1 2 2 3 3 4 4 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 5 5 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 16 16 16 16 16 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 17 17 17 17 17 8 9 8 9 8 9 8 9 8 9 10 11 10 11 10 11 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 -3.3813 177.2108 -65.5702 174.2317 54.0292 -179.37 0.5698 -155.5739 24.3659 178.7183 -1.3419 158.211 -21.8492 0.0327 179.9725 179.3679 -0.5876 149.1236 -30.8319 -179.3445 0.7 -151.0926 28.9519 -0.0395 -179.995 -0.0093 179.9801 -179.9504 0.039 0.0228 -179.9871 179.9793 -0.0307 -0.0097 179.9875 -179.9992 -0.002 0.0033 -179.994 -179.9868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0093396145 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 0 0 110.0923 AuxInfo=1/0/N:12,8,10,6,7,5;16,17;1/E:(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.2;1.1,2.1;1.3/rA:17C3HHHC2C3C3C3HC3HC3HHHC1N1/rB:s1;s1;s1;;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;;s16;/rC:;;;;;;;;;;;;;;;;; 0.000000 1.074878 0.000000 1.074401 1.854345 0.000000 1.074881 1.851198 1.854352 0.000000 2.337146 2.479425 2.479518 2.479100 0.000000 3.341598 3.231567 3.765454 3.231281 1.408489 0.000000 3.284149 3.554149 2.955121 3.553383 1.408004 2.376564 0.000000 4.674057 4.569217 4.950624 4.568589 2.471613 1.402834 2.773029 0.000000 3.412857 3.156515 4.105913 3.156662 2.168253 1.093058 3.381404 2.137350 0.000000 4.632872 4.806134 4.357913 4.805154 2.471889 2.774069 1.402795 2.408808 3.866403 0.000000 3.308421 3.730894 2.641172 3.730151 2.166872 3.381077 1.093371 3.865725 4.307760 2.138108 0.000000 5.204047 5.224903 5.194495 5.223992 2.867659 2.423638 2.422890 1.397804 3.395146 1.397583 3.395195 0.000000 5.506216 5.314088 5.903053 5.313544 3.450142 2.167800 3.861565 1.088579 2.455193 3.396899 4.954304 2.155898 0.000000 5.443391 5.674467 4.999641 5.673378 3.450281 3.862610 2.167948 3.397116 4.954989 1.088586 2.456396 2.155984 4.298660 0.000000 6.290307 6.293503 6.258710 6.292504 3.954025 3.412187 3.411604 2.162190 4.290442 2.161990 4.290865 1.086366 2.488836 2.489046 0.000000 1.920921 2.271136 2.318928 2.270944 4.257381 5.169517 5.134291 6.541670 5.023173 6.513667 4.955342 7.124761 7.303120 7.257913 8.211073 0.000000 3.057931 3.261308 3.474438 3.260571 5.380719 6.199041 6.299850 7.590923 5.927335 7.674724 6.115077 8.246115 8.290212 8.426362 9.331984 1.168473 0.000000 5.5076812 0.5373319 0.4912128 -10.14458 -10.13484 -10.13476 -10.09986 -0.85676 -0.81502 -0.70990 -0.70116 -0.67391 -0.56427 -0.55343 -0.47967 -0.41777 -0.41526 -0.41013 -0.39908 -0.39694 -0.38560 -0.35175 -0.33539 -0.31543 -0.30232 -0.29986 -0.29876 -0.22597 -0.21557 -0.14969 0.01228 0.01300 0.02311 0.02892 0.04096 0.04925 0.05360 0.05803 0.06213 0.06759 0.07015 0.07881 0.08711 0.08812 0.09828 0.10105 0.10806 0.11031 0.12146 0.13367 0.14360 0.14609 0.15492 0.15576 0.16051 0.16767 0.17970 0.18642 0.19093 0.19903 0.20552 0.20912 0.21974 0.22382 0.22457 0.22760 0.23112 0.23888 0.24366 0.24534 0.24961 0.25394 0.25912 0.27058 0.28151 0.28297 0.29685 0.31321 0.32612 0.33359 0.35547 0.36415 0.36543 0.38434 0.47029 0.47323 0.50503 0.53049 0.55045 0.55725 0.56131 0.56610 0.58315 0.58653 0.59463 0.60897 0.62257 0.62377 0.63722 0.64756 0.65044 0.66050 0.66751 0.67719 0.70380 0.71397 0.71606 0.72972 0.74222 0.75561 0.76402 0.76950 0.82465 0.83435 0.85722 0.85955 0.87137 0.88179 0.90038 0.90668 0.90838 0.91084 0.94057 0.97065 0.99131 1.00580 1.03721 1.05175 1.06173 1.07433 1.15655 1.22530 1.23996 1.25336 1.25393 1.28319 1.28809 1.30509 1.34937 1.35378 1.40491 1.46954 1.54827 1.56099 1.57691 1.58452 1.58648 1.58973 1.67487 1.70543 1.74055 1.77408 1.79501 1.80907 1.84025 1.86883 1.87354 1.95369 1.96770 2.01142 2.02198 2.03450 2.03878 2.11496 2.11733 2.25563 2.26306 2.26916 2.31589 2.31670 2.37068 2.40566 2.43290 2.43685 2.48963 2.53275 2.56411 2.58250 2.63500 2.67803 2.67806 2.77719 2.78988 2.81762 2.88844 2.90383 2.90946 2.92269 2.93716 3.01560 3.09597 3.11484 3.14030 3.16205 3.20243 3.21653 3.31908 3.32246 3.33673 3.34280 3.37787 3.44711 3.61982 3.64167 3.73007 3.97269 4.01135 4.03760 4.04534 4.56621 4.80418 23.31827 23.49302 23.86070 23.88757 24.00881 24.05208 24.05722 24.15914 35.77596 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C H H H C C C C H C H C H H H C N -0.271339 0.306550 0.302655 0.306622 0.051363 -0.208655 -0.566546 -0.256629 0.205970 -0.339774 0.201330 -0.315467 0.222446 0.222456 0.230320 -0.667566 -0.423737 -1.00000 5.2196 -0.8096 -0.2493 5.2879 -113.9866 -56.3856 -61.8735 4.7791 0.9682 -0.2515 -36.5714 21.0296 15.5418 4.7791 0.9682 -0.2515 0.7824 -6.8177 -2.9314 -50.9198 -17.9235 -6.3040 -72.1187 -2.3488 -1.1513 -0.0905 -3902.3618 -357.8348 -88.3278 179.0280 32.4934 111.7767 0.3751 18.3639 1.8044 -575.3236 -591.2017 -85.2855 -2.7282 5.9571 41.4277 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.0923 AuxInfo=1/0/N:12,8,10,6,7,5;16,17;1/E:(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.2;1.1,2.1;1.3/rA:17C3HHHC2C3C3C3HC3HC3HHHC1N1/rB:s1;s1;s1;;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;;s16;/rC:;;;;;;;;;;;;;;;;; 0.000000 1.074739 0.000000 1.074455 1.853878 0.000000 1.074746 1.851637 1.854350 0.000000 2.336731 2.477711 2.483772 2.477350 0.000000 3.318313 3.218139 3.755714 3.189644 1.408282 0.000000 3.307532 3.553505 2.992877 3.585495 1.407713 2.375706 0.000000 4.657409 4.551786 4.953345 4.536706 2.471725 1.402487 2.772861 0.000000 3.369766 3.139673 4.076447 3.081039 2.167470 1.093622 3.380566 2.138023 0.000000 4.649903 4.798262 4.395341 4.827362 2.471655 2.773031 1.402763 2.408495 3.865970 0.000000 3.351075 3.738931 2.699472 3.789277 2.167245 3.380899 1.093780 3.865944 4.307424 2.138058 0.000000 5.204616 5.210542 5.216750 5.219784 2.867965 2.423185 2.423089 1.397843 3.395656 1.397567 3.395464 0.000000 5.481176 5.293562 5.899013 5.266873 3.450711 2.168060 3.862050 1.089236 2.456273 3.397374 4.955179 2.156610 0.000000 5.469694 5.668808 5.048224 5.709412 3.450546 3.862181 2.168372 3.397373 4.955166 1.089196 2.456239 2.156316 4.299680 0.000000 6.291501 6.277761 6.284017 6.288475 3.954862 3.412318 3.412349 2.162762 4.291640 2.162603 4.291526 1.086897 2.489827 2.489652 0.000000 1.932579 2.288102 2.318108 2.284161 4.268890 5.157052 5.169541 6.533993 4.987408 6.544268 5.011347 7.136756 7.283808 7.300157 8.223632 0.000000 3.081689 3.314133 3.455797 3.295952 5.410682 6.222515 6.334953 7.615030 5.942498 7.708718 6.154651 8.275769 8.310504 8.463200 9.362033 1.165474 0.000000 5.5326617 0.5341902 0.4887851 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= 231 231 231 231 231 MxSgAt= 17 MxSgA2= 17. 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 17 17 17 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 -0.0093396039 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 17 17 17 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 -0.0093395161 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 17 17 17 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 -0.0093384083 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 17 17 17 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 -0.0093376397 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 17 17 17 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 -0.0093368024 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 17 17 17 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 -0.0093364004 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 17 17 17 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 -0.0093364072 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 17 17 17 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 -0.0093364631 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 17 17 17 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 -0.0093365736 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 17 17 17 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 -0.0093364156 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 17 17 17 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 -0.0093362945 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 17 17 17 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 -0.0093362211 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 17 17 17 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 -0.0093362197 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= 222 RedAO= T EigKep= 3.24D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 231 231 231 231 231 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -364.189953188280 -364.297623548352 -0.107670360071 -364.456018674146 -0.158395125794 -364.207733926648 0.248284747498 -364.477480407795 -0.269746481148 -364.501642858510 -0.024162450715 -364.501769326592 -0.000126468082 -364.501775875065 -0.000006548473 -364.501778013134 -0.000002138069 -364.501778040000 -0.000000026865 -364.501778047448 -0.000000007448 -364.501778047900 -0.000000000453 -364.501778047995 -0.000000000094 -364.501778047994 0.000000000001 -364.501778048 14 3.628735703850e+02 -1.545261825928e+03 4.738554444604e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 393216000 LenX= 86738089 LenY= 86684287 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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. 5214 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=313439317. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 393216000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 48 vectors produced by pass 0 Test12= 1.13D-14 1.85D-09 XBig12= 2.28D-01 2.03D-01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.13D-14 1.85D-09 XBig12= 2.54D-02 4.05D-02. 48 vectors produced by pass 2 Test12= 1.13D-14 1.85D-09 XBig12= 4.38D-04 5.73D-03. 48 vectors produced by pass 3 Test12= 1.13D-14 1.85D-09 XBig12= 4.37D-06 4.91D-04. 48 vectors produced by pass 4 Test12= 1.13D-14 1.85D-09 XBig12= 1.30D-08 2.11D-05. 48 vectors produced by pass 5 Test12= 1.13D-14 1.85D-09 XBig12= 1.65D-11 9.55D-07. 15 vectors produced by pass 6 Test12= 1.13D-14 1.85D-09 XBig12= 2.69D-14 3.07D-08. 4 vectors produced by pass 7 Test12= 1.13D-14 1.85D-09 XBig12= 9.65D-16 5.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.67D-16 Solved reduced A of dimension 307 with 54 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 278.622 -8.743 173.187 -2.875 -1.636 102.266 2.05353351e+00 -3.18530997e-01 -9.80820770e-02 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 6 7 -0.001059682 -0.000248038 0.000017165 0.000355723 0.000007033 0.000028959 0.000247207 -0.000062527 -0.000002697 0.000392615 0.000011604 -0.000005538 0.000520903 0.000303713 -0.000018940 0.000320662 0.000373927 -0.000108488 0.000132326 -0.000655697 -0.000025927 -0.000317102 0.000480994 0.000011848 -0.000257671 -0.000170439 0.000025441 -0.000400365 -0.000299295 0.000065828 -0.000110508 0.000272203 0.000004971 -0.000275917 0.000031029 0.000011366 0.000154628 -0.000395641 0.000004161 0.000243164 0.000318822 -0.000018685 0.000359429 -0.000042485 -0.000004685 -0.006121737 -0.001105963 0.000148610 0.005816328 0.001180760 -0.000133388 0.006121737 0.001235735 (Enter /mnt/data/applications/G16/g16/l716.exe) Closed 1 1 1 -364.501819505381 -364.501820429156 -0.000000923775 -364.501820443712 -0.000000014556 -364.501820443842 -0.000000000129 -364.501820444159 -0.000000000317 -364.501820444207 -0.000000000048 -364.501820444212 -0.000000000006 -364.501820444214 -0.000000000002 -364.501820444210 0.000000000004 -364.501820444 9 3.628813440584e+02 -1.544759216320e+03 4.736002127739e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 393216000 LenX= 86738089 LenY= 86684287 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) PT13241.700S 2020-05-13T18:34:12.000+02:00 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 6 7 8 10 12 16 17 C C C C C C C C N 0.644489 0.051363 -0.002685 -0.365216 -0.034183 -0.117318 -0.085147 -0.667566 -0.423737 -1.00000 -10.14462 -10.13476 -10.13471 -10.09965 -0.85776 -0.81504 -0.70983 -0.70108 -0.67336 -0.56413 -0.55334 -0.47954 -0.41746 -0.41507 -0.40990 -0.39901 -0.39628 -0.38548 -0.35173 -0.33540 -0.31477 -0.30217 -0.30068 -0.29995 -0.22596 -0.21555 -0.14989 0.01308 0.01363 0.02317 0.02942 0.04094 0.05059 0.05543 0.05833 0.06308 0.06741 0.07058 0.07778 0.08745 0.08932 0.09743 0.10098 0.10353 0.10794 0.12166 0.13232 0.14409 0.14599 0.15500 0.15575 0.16046 0.16854 0.17943 0.18693 0.19150 0.19948 0.20858 0.20983 0.21957 0.22432 0.22505 0.22710 0.23195 0.24079 0.24589 0.24911 0.25044 0.25426 0.25878 0.27166 0.28201 0.28250 0.29387 0.31522 0.32580 0.33333 0.35548 0.36419 0.36515 0.38439 0.47028 0.47436 0.51009 0.53081 0.55045 0.55728 0.56140 0.56601 0.58441 0.58682 0.59458 0.60755 0.62272 0.62353 0.63753 0.64793 0.64987 0.66252 0.66743 0.68206 0.70103 0.71388 0.71609 0.72962 0.74070 0.75830 0.76516 0.77078 0.82671 0.83590 0.85745 0.85938 0.87267 0.88091 0.90320 0.90836 0.91043 0.91137 0.94145 0.97485 0.98895 1.00529 1.03723 1.05186 1.06332 1.07460 1.16710 1.22969 1.24012 1.25472 1.25601 1.28344 1.29202 1.31946 1.34570 1.34660 1.40576 1.47771 1.54880 1.56198 1.57862 1.58475 1.58758 1.59320 1.67495 1.69743 1.71381 1.77406 1.79498 1.80917 1.84047 1.86855 1.87379 1.95367 1.96795 2.01155 2.02218 2.03484 2.03979 2.11534 2.11672 2.26226 2.26448 2.27307 2.31548 2.32480 2.37055 2.40547 2.43237 2.43677 2.48855 2.53320 2.56626 2.58600 2.63653 2.67825 2.68056 2.77835 2.78993 2.81788 2.88819 2.90554 2.90945 2.92154 2.93737 3.01555 3.09620 3.13172 3.14156 3.16253 3.20260 3.21800 3.31843 3.32215 3.33648 3.34289 3.36030 3.44624 3.61964 3.64084 3.73019 3.97610 4.00417 4.03791 4.04472 4.57577 4.80426 23.31820 23.49271 23.86090 23.88815 24.02153 24.05272 24.05780 24.15983 35.80090 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C H H H C C C C H C H C H H H C N -0.202205 0.306798 0.301670 0.304990 0.040886 -0.204531 -0.571640 -0.258454 0.205509 -0.334376 0.201374 -0.314719 0.222286 0.222243 0.230236 -0.723928 -0.426139 -1.00000 2.05634146e+00 -3.67819706e-01 -8.52670941e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.2267 -0.9349 -0.2167 5.3141 -114.4860 -56.3637 -61.8793 5.0182 1.0573 -0.2341 -36.9097 21.2127 15.6970 5.0182 1.0573 -0.2341 3.5490 -7.2433 -2.6350 -50.9105 -20.0572 -6.0215 -72.0549 -2.5805 -1.2579 0.0389 -3935.1231 -355.8371 -88.2733 185.6978 34.5467 109.2391 -0.3565 19.0440 0.9075 -578.1898 -593.9269 -84.9141 -2.9007 6.3711 40.4853 0 -364.5018204 1.098E-9 5.228E-6 -27.441445,15.7711111,11.6703339,3.730882,0.7860846,-0.174045 C01 [X(C8H8N1)] 4.0762307 -0.3012504 -0.0528974 0.000003781 -0.000008229 -0.000001125 -0.000000878 -0.000006778 -0.000003246 -0.000003923 -0.000006610 0.000003232 0.000000870 -0.000003055 0.000002586 0.000002016 -0.000002196 0.000000620 0.000002103 0.000001035 -0.000002400 -0.000005508 0.000004556 0.000002135 0.000004077 0.000005951 -0.000002964 0.000006286 0.000000090 -0.000004328 -0.000002875 0.000006655 0.000001400 -0.000006077 0.000001316 0.000003882 0.000001036 0.000008223 -0.000001216 0.000006757 0.000007042 -0.000005126 -0.000005473 0.000008534 0.000002918 0.000001252 0.000011361 -0.000001633 0.000000677 -0.000012269 0.000003401 -0.000004121 -0.000015625 0.000001866 110.0923 AuxInfo=1/0/N:12,8,10,6,7,5;16,17;1/E:(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.2;1.1,2.1;1.3/rA:17C3HHHC2C3C3C3HC3HC3HHHC1N1/rB:s1;s1;s1;;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;;s16;/rC:;;;;;;;;;;;;;;;;; Gaussian 16 GINC-KIMIK2038 LMORAN ch3c6h5-cn-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 0 0 110.0923 AuxInfo=1/0/N:12,8,10,6,7,5;16,17;1/E:(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.2;1.1,2.1;1.3/rA:17C3HHHC2C3C3C3HC3HC3HHHC1N1/rB:s1;s1;s1;;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;;s16;/rC:;;;;;;;;;;;;;;;;; ch3c6h5-cn-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 16 17 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 14 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 2 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 4.5500000 (Enter /mnt/data/applications/G16/g16/l101.exe) Structure from the checkpoint file: "/scratch/Gau-26651.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 1 1 2 3 4 5 5 6 6 7 7 8 8 10 10 12 16 2 3 4 5 16 5 5 5 6 7 8 9 10 11 12 13 12 14 15 17 1.0747 1.0745 1.0747 2.3367 1.9326 2.4777 2.4838 2.4774 1.4083 1.4077 1.4025 1.0936 1.4028 1.0938 1.3978 1.0892 1.3976 1.0892 1.0869 1.1655 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A34 2 2 2 3 3 4 1 1 2 2 2 2 3 3 3 4 4 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 16 3 4 16 4 16 16 6 7 3 4 6 7 4 6 7 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 17 119.2177 118.9557 94.7707 119.2669 96.697 94.5211 122.8243 122.1184 43.8821 43.8863 108.6711 130.2441 43.8972 148.3153 96.623 107.1138 132.7763 115.0545 123.1344 119.5399 117.3256 123.1505 119.5544 117.2951 119.8387 120.4219 119.7394 119.8309 120.4309 119.7382 118.991 120.5002 120.5088 167.8365 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A35 A36 5 5 1 1 16 16 2 2 -1 -2 179.329 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.4726 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 D40 D41 6 7 2 3 4 1 1 2 2 3 3 4 4 7 7 1 1 2 2 3 3 4 4 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 14 5 5 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 16 16 16 16 16 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 17 17 17 17 17 8 9 8 9 8 9 8 9 8 9 10 11 10 11 10 11 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 -3.3813 177.2108 -65.5702 174.2317 54.0292 -179.37 0.5698 -155.5739 24.3659 178.7183 -1.3419 158.211 -21.8492 0.0327 179.9725 179.3679 -0.5876 149.1236 -30.8319 -179.3445 0.7 -151.0926 28.9519 -0.0395 -179.995 -0.0093 179.9801 -179.9504 0.039 0.0228 -179.9871 179.9793 -0.0307 -0.0097 179.9875 -179.9992 -0.002 0.0033 -179.994 -179.9868 0.016 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.07577 0.00002 0.00041 0.00072 0.00241 0.00397 0.01032 0.01331 0.01347 0.01403 0.01701 0.01705 0.02140 0.02203 0.02418 0.02547 0.02990 0.04423 0.05804 0.05824 0.09710 0.10283 0.10661 0.10750 0.12141 0.12257 0.12610 0.12933 0.19113 0.19320 0.26289 0.28082 0.32446 0.32728 0.32856 0.34282 0.34446 0.34472 0.35077 0.37869 0.38734 0.43327 0.44147 0.47975 1.15739 R5 R4 A6 A3 A5 1 -0.73086 0.51806 0.22580 0.22491 0.21674 A34 A4 A2 A1 A18 Angle between quadratic step and forces= 85.96 degrees. 1 2 0.00028246 0.00000015 0.00000009 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 A36 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 D40 D41 2.03096 2.03043 2.03098 4.41578 3.65205 4.68220 4.69365 4.68151 2.66127 2.66019 2.65032 2.06665 2.65084 2.06695 2.64154 2.05836 2.64102 2.05828 2.05394 2.20243 2.08074 2.07617 1.65406 2.08160 1.68768 1.64971 2.14369 2.13137 0.76589 0.76596 1.89667 2.27319 0.76615 2.58859 1.68639 1.86949 2.31738 2.00808 2.14910 2.08637 2.04772 2.14938 2.08662 2.04719 2.09158 2.10176 2.08985 2.09144 2.10192 2.08983 2.07678 2.10313 2.10328 2.92930 3.12988 3.16729 -0.05902 3.09291 -1.14442 3.04092 0.94299 -3.13060 0.00995 -2.71528 0.42527 3.11922 -0.02342 2.76130 -0.38134 0.00057 3.14111 3.13056 -0.01026 2.60270 -0.53812 -3.13015 0.01222 -2.63706 0.50531 -0.00069 -3.14151 -0.00016 3.14124 -3.14073 0.00068 0.00040 -3.14137 3.14123 -0.00054 -0.00017 3.14137 -3.14158 -0.00003 0.00006 -3.14149 -3.14136 0.00028 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 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-0.00004 -0.00004 -0.00000 -0.00000 -0.00006 -0.00007 0.00006 0.00006 -0.00016 -0.00017 -0.00015 -0.00016 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00003 -0.00003 -0.00015 0.00016 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00007 -0.00000 0.00001 0.00007 0.00023 -0.00024 0.00002 -0.00002 0.00010 -0.00010 -0.00000 0.00025 -0.00025 0.00032 -0.00031 0.00001 -0.00001 0.00001 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 0.00007 -0.00008 -0.00014 0.00203 0.00218 0.00222 0.00222 0.00221 0.00007 0.00007 0.00001 0.00001 0.00030 0.00031 -0.00004 -0.00004 -0.00000 -0.00000 -0.00006 -0.00007 0.00006 0.00006 -0.00016 -0.00017 -0.00015 -0.00016 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.03095 2.03043 2.03097 4.41578 3.65201 4.68217 4.69349 4.68167 2.66127 2.66019 2.65032 2.06664 2.65084 2.06695 2.64154 2.05836 2.64102 2.05828 2.05394 2.20243 2.08075 2.07616 1.65399 2.08160 1.68769 1.64978 2.14392 2.13113 0.76590 0.76594 1.89677 2.27309 0.76615 2.58884 1.68614 1.86981 2.31708 2.00809 2.14909 2.08637 2.04772 2.14938 2.08661 2.04719 2.09158 2.10176 2.08985 2.09144 2.10192 2.08983 2.07679 2.10312 2.10327 2.92937 3.12980 3.16716 -0.05698 3.09509 -1.14220 3.04314 0.94520 -3.13053 0.01002 -2.71527 0.42528 3.11953 -0.02311 2.76126 -0.38138 0.00057 3.14111 3.13050 -0.01032 2.60276 -0.53806 -3.13031 0.01205 -2.63722 0.50515 -0.00068 -3.14150 -0.00016 3.14124 -3.14073 0.00068 0.00039 -3.14138 3.14123 -0.00054 -0.00017 3.14138 -3.14157 -0.00003 0.00006 -3.14148 -3.14136 0.00028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.001140 0.000283 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.290488e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 1 1 2 3 4 5 5 6 6 7 7 8 8 10 10 12 16 2 3 4 5 16 5 5 5 6 7 8 9 10 11 12 13 12 14 15 17 1.0747 1.0745 1.0747 2.3367 1.9326 2.4777 2.4838 2.4774 1.4083 1.4077 1.4025 1.0936 1.4028 1.0938 1.3978 1.0892 1.3976 1.0892 1.0869 1.1655 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A34 2 2 2 3 3 4 1 1 2 2 2 2 3 3 3 4 4 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 16 3 4 16 4 16 16 6 7 3 4 6 7 4 6 7 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 17 119.2177 118.9557 94.7707 119.2669 96.697 94.5211 122.8243 122.1184 43.8821 43.8863 108.6711 130.2441 43.8972 148.3153 96.623 107.1138 132.7763 115.0545 123.1344 119.5399 117.3256 123.1505 119.5544 117.2951 119.8387 120.4219 119.7394 119.8309 120.4309 119.7382 118.991 120.5002 120.5088 167.8365 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A35 5 1 16 2 -1 179.329 -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 D39 D40 6 7 2 3 4 1 1 2 2 3 3 4 4 7 7 1 1 2 2 3 3 4 4 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 5 5 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 16 16 16 16 16 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 17 17 17 17 17 8 9 8 9 8 9 8 9 8 9 10 11 10 11 10 11 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 -3.3813 177.2108 -65.5702 174.2317 54.0292 -179.37 0.5698 -155.5739 24.3659 178.7183 -1.3419 158.211 -21.8492 0.0327 179.9725 179.3679 -0.5876 149.1236 -30.8319 -179.3445 0.7 -151.0926 28.9519 -0.0395 -179.995 -0.0093 179.9801 -179.9504 0.039 0.0228 -179.9871 179.9793 -0.0307 -0.0097 179.9875 -179.9992 -0.002 0.0033 -179.994 -179.9868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 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 -0.0093362197 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 1.074739 0.000000 1.074455 1.853878 0.000000 1.074746 1.851637 1.854350 0.000000 2.336731 2.477711 2.483772 2.477350 0.000000 3.318313 3.218139 3.755714 3.189644 1.408282 0.000000 3.307532 3.553505 2.992877 3.585495 1.407713 2.375706 0.000000 4.657409 4.551786 4.953345 4.536706 2.471725 1.402487 2.772861 0.000000 3.369766 3.139673 4.076447 3.081039 2.167470 1.093622 3.380566 2.138023 0.000000 4.649903 4.798262 4.395341 4.827362 2.471655 2.773031 1.402763 2.408495 3.865970 0.000000 3.351075 3.738931 2.699472 3.789277 2.167245 3.380899 1.093780 3.865944 4.307424 2.138058 0.000000 5.204616 5.210542 5.216750 5.219784 2.867965 2.423185 2.423089 1.397843 3.395656 1.397567 3.395464 0.000000 5.481176 5.293562 5.899013 5.266873 3.450711 2.168060 3.862050 1.089236 2.456273 3.397374 4.955179 2.156610 0.000000 5.469694 5.668808 5.048224 5.709412 3.450546 3.862181 2.168372 3.397373 4.955166 1.089196 2.456239 2.156316 4.299680 0.000000 6.291501 6.277761 6.284017 6.288475 3.954862 3.412318 3.412349 2.162762 4.291640 2.162603 4.291526 1.086897 2.489827 2.489652 0.000000 1.932579 2.288102 2.318108 2.284161 4.268890 5.157052 5.169541 6.533993 4.987408 6.544268 5.011347 7.136756 7.283808 7.300157 8.223632 0.000000 3.081689 3.314133 3.455797 3.295952 5.410682 6.222515 6.334953 7.615030 5.942498 7.708718 6.154651 8.275769 8.310504 8.463200 9.362033 1.165474 0.000000 5.5326617 0.5341902 0.4887851 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= 222 RedAO= T EigKep= 3.24D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 231 231 231 231 231 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -364.501820444211 -364.501820444 1 3.628813442385e+02 -1.544759215766e+03 4.736002120404e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 393216000 LenX= 86738089 LenY= 86684287 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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. 5214 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=313405558. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 393216000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 1.13D-14 1.85D-09 XBig12= 2.51D+02 6.47D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.13D-14 1.85D-09 XBig12= 3.28D+01 1.39D+00. 51 vectors produced by pass 2 Test12= 1.13D-14 1.85D-09 XBig12= 8.96D-01 1.50D-01. 51 vectors produced by pass 3 Test12= 1.13D-14 1.85D-09 XBig12= 4.99D-03 8.77D-03. 51 vectors produced by pass 4 Test12= 1.13D-14 1.85D-09 XBig12= 1.34D-05 4.64D-04. 49 vectors produced by pass 5 Test12= 1.13D-14 1.85D-09 XBig12= 2.07D-08 1.50D-05. 10 vectors produced by pass 6 Test12= 1.13D-14 1.85D-09 XBig12= 3.16D-11 8.48D-07. 2 vectors produced by pass 7 Test12= 1.13D-14 1.85D-09 XBig12= 4.06D-14 4.45D-08. 1 vectors produced by pass 8 Test12= 1.13D-14 1.85D-09 XBig12= 3.92D-15 1.96D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 317 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 279.891 -11.483 152.324 -2.924 -0.908 93.663 274.327 -7.986 171.605 -2.713 -1.152 102.019 (Enter /mnt/data/applications/G16/g16/l716.exe) PT5397.600S 2020-05-13T18:56:48.000+02:00 -10.14462 -10.13476 -10.13471 -10.09965 -0.85776 -0.81504 -0.70983 -0.70108 -0.67336 -0.56413 -0.55334 -0.47954 -0.41746 -0.41507 -0.40990 -0.39901 -0.39628 -0.38548 -0.35173 -0.33540 -0.31477 -0.30217 -0.30068 -0.29995 -0.22596 -0.21555 -0.14989 0.01308 0.01363 0.02317 0.02942 0.04094 0.05059 0.05543 0.05833 0.06308 0.06741 0.07058 0.07778 0.08745 0.08932 0.09743 0.10098 0.10353 0.10794 0.12166 0.13232 0.14409 0.14599 0.15500 0.15575 0.16046 0.16854 0.17943 0.18693 0.19150 0.19948 0.20858 0.20983 0.21957 0.22432 0.22505 0.22710 0.23195 0.24079 0.24589 0.24911 0.25044 0.25426 0.25878 0.27166 0.28201 0.28250 0.29387 0.31522 0.32580 0.33333 0.35548 0.36419 0.36515 0.38439 0.47028 0.47436 0.51009 0.53081 0.55045 0.55728 0.56140 0.56601 0.58441 0.58682 0.59458 0.60755 0.62272 0.62353 0.63753 0.64793 0.64987 0.66252 0.66743 0.68206 0.70103 0.71388 0.71609 0.72962 0.74070 0.75830 0.76516 0.77078 0.82671 0.83590 0.85745 0.85938 0.87267 0.88091 0.90320 0.90836 0.91043 0.91137 0.94145 0.97485 0.98895 1.00529 1.03723 1.05186 1.06332 1.07460 1.16710 1.22969 1.24012 1.25472 1.25601 1.28344 1.29202 1.31946 1.34570 1.34660 1.40576 1.47771 1.54880 1.56198 1.57862 1.58475 1.58758 1.59320 1.67495 1.69743 1.71381 1.77406 1.79498 1.80917 1.84047 1.86855 1.87379 1.95367 1.96795 2.01155 2.02218 2.03484 2.03979 2.11534 2.11672 2.26226 2.26448 2.27307 2.31548 2.32480 2.37055 2.40547 2.43237 2.43677 2.48855 2.53320 2.56626 2.58600 2.63653 2.67825 2.68056 2.77835 2.78993 2.81788 2.88819 2.90554 2.90945 2.92154 2.93737 3.01555 3.09620 3.13172 3.14156 3.16253 3.20260 3.21800 3.31843 3.32215 3.33648 3.34289 3.36030 3.44624 3.61964 3.64084 3.73019 3.97610 4.00417 4.03791 4.04472 4.57577 4.80426 23.31820 23.49271 23.86090 23.88815 24.02153 24.05272 24.05780 24.15983 35.80090 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C H H H C C C C H C H C H H H C N -0.202205 0.306798 0.301670 0.304990 0.040886 -0.204531 -0.571640 -0.258454 0.205509 -0.334376 0.201374 -0.314719 0.222286 0.222243 0.230236 -0.723928 -0.426139 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 6 7 8 10 12 16 17 C C C C C C C C N 0.711252 0.040886 0.000978 -0.370265 -0.036168 -0.112133 -0.084483 -0.723928 -0.426139 -1.00000 2.05634137e+00 -3.67819740e-01 -8.52670940e-02 2.79891168e+02 -1.14832309e+01 1.52323976e+02 -2.92419844e+00 -9.08064937e-01 9.36634472e+01 -686.5863 -5.4851 -0.0008 -0.0006 -0.0004 8.4210 18.2826 33.4887 34.2610 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 40 41 42 43 44 45 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -686.5859 30.5971 34.1255 58.3394 61.6338 69.4619 187.0840 323.5241 370.0241 377.6399 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