Gaussian 09 GINC-KIMIK2026 CBGUSER 000177790 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 145.5453 0 1 AuxInfo=1/0/N:9,10,6,7,8,3,5,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:16ClNC3C3C3C3C3C3C3C3HHHHHH/rB:;;s2s3;s1s3;s3;s4;s2s5;s6;s7s9;s2;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25186.inp" -scrdir="/scratch/" chk=000177790.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000177790 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 2 2 3 3 3 4 5 6 6 7 7 8 9 9 10 5 4 8 11 4 5 6 7 8 9 12 10 13 14 10 15 16 1.6999 1.3768 1.369 1.0106 1.3965 1.423 1.4089 1.3994 1.3759 1.3997 1.0863 1.3976 1.0849 1.0812 1.3936 1.0868 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 4 4 8 4 4 5 2 2 3 1 1 3 3 3 9 4 4 10 2 2 5 6 6 10 7 7 9 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 8 11 11 5 6 6 3 7 7 3 8 8 9 12 12 10 13 13 5 14 14 10 15 15 9 16 16 110.1802 124.8559 124.9638 107.0648 118.77 134.1652 107.1107 130.2266 122.6628 125.8128 126.4676 107.7197 119.1999 121.0416 119.7585 117.55 121.4605 120.9895 107.9246 120.4141 131.6613 120.7755 119.5278 119.6967 121.0419 119.4041 119.5541 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 8 8 11 11 4 4 11 11 5 5 6 6 4 4 6 6 4 4 5 5 2 2 3 3 1 1 3 3 3 3 12 12 4 4 13 13 6 6 15 15 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 4 4 4 4 8 8 8 8 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 3 7 3 7 5 14 5 14 2 7 2 7 1 8 1 8 9 12 9 12 10 13 10 13 2 14 2 14 10 15 10 15 9 16 9 16 7 16 7 16 -0.0073 -179.9971 179.9947 0.0049 -0.0014 179.9974 179.9966 -0.0046 0.0128 -179.9964 -179.9864 0.0044 -179.9883 -0.0138 0.0106 179.9852 -0.0231 179.9943 179.9781 -0.0046 -179.9975 -0.0052 0.014 -179.9937 179.9838 -0.0149 0.0094 -179.9892 0.0235 -179.9847 -179.9936 -0.0018 -0.0138 179.9897 179.9938 -0.0027 -0.0047 179.9918 -179.9965 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 94 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2926 NPrTT= 14762 LenC2= 2788 LenP2D= 10106. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 6.31D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01938 0.02003 0.02030 0.02042 0.02055 0.02083 0.02102 0.02108 0.02128 0.02136 0.02151 0.02158 0.02284 0.15150 0.16000 0.16000 0.16002 0.16018 0.16082 0.18566 0.22006 0.22548 0.24441 0.24815 0.25129 0.29449 0.35168 0.35200 0.35258 0.35419 0.36000 0.38927 0.39796 0.41489 0.44150 0.45407 0.45867 0.46062 0.46313 0.47793 0.49988 0.52065 RFO step: Lambda=-1.03421333D-06. 1 2 0.00047059 0.00000019 0.00000014 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 3.39853 2.64914 2.65262 1.92273 2.72515 2.72621 2.68068 2.66989 2.62693 2.65863 2.06918 2.66242 2.07081 2.05429 2.69876 2.07022 2.07039 1.91184 2.19022 2.18113 1.84705 2.08761 2.34853 1.87771 2.27835 2.12712 2.19170 2.18758 1.90391 2.06870 2.10024 2.11425 2.05017 2.12206 2.11095 1.88427 2.13446 2.26446 2.11535 2.09005 2.07778 2.11741 2.08357 2.08220 -0.00003 3.14158 -3.14157 0.00004 0.00003 -3.14158 3.14157 -0.00004 0.00002 -3.14159 -3.14158 0.00000 3.14158 0.00000 0.00000 -3.14159 -0.00002 -3.14157 3.14156 0.00001 3.14159 -0.00002 0.00002 3.14159 3.14158 0.00001 -0.00002 -3.14159 0.00002 -3.14157 3.14157 -0.00002 -0.00001 3.14158 -3.14159 0.00001 -0.00001 3.14159 3.14159 0.00000 0.00002 -0.00032 -0.00012 -0.00012 -0.00012 -0.00019 0.00016 0.00008 0.00008 0.00005 -0.00003 0.00003 -0.00006 0.00003 -0.00019 -0.00005 -0.00002 0.00022 -0.00015 -0.00007 0.00001 -0.00014 0.00013 -0.00006 0.00000 0.00006 0.00013 -0.00019 0.00006 0.00009 -0.00003 -0.00006 0.00002 -0.00001 -0.00001 -0.00023 -0.00001 0.00025 -0.00001 -0.00003 0.00004 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00019 -0.00003 0.00002 0.00000 0.00002 -0.00007 -0.00002 -0.00001 -0.00004 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00001 -0.00004 0.00001 0.00003 0.00003 -0.00001 -0.00002 0.00000 -0.00004 0.00004 0.00000 -0.00003 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00022 -0.00070 -0.00019 -0.00025 -0.00022 -0.00044 0.00037 0.00019 0.00023 0.00012 -0.00007 0.00007 -0.00016 0.00007 -0.00037 -0.00015 -0.00005 0.00085 -0.00069 -0.00017 0.00004 -0.00057 0.00053 -0.00036 0.00008 0.00029 0.00049 -0.00085 0.00036 0.00038 -0.00009 -0.00029 0.00004 -0.00004 -0.00001 -0.00090 -0.00036 0.00126 -0.00005 -0.00019 0.00024 -0.00009 -0.00002 0.00011 0.00005 0.00003 0.00001 -0.00001 -0.00005 -0.00003 -0.00001 0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00003 -0.00003 0.00004 -0.00001 0.00000 0.00003 -0.00003 0.00000 0.00002 -0.00001 0.00003 0.00000 -0.00003 -0.00003 0.00002 0.00003 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00041 -0.00072 -0.00017 -0.00025 -0.00020 -0.00051 0.00035 0.00018 0.00019 0.00010 -0.00008 0.00005 -0.00017 0.00006 -0.00038 -0.00016 -0.00006 0.00083 -0.00067 -0.00015 0.00001 -0.00056 0.00055 -0.00034 0.00006 0.00027 0.00049 -0.00089 0.00041 0.00038 -0.00012 -0.00026 0.00005 -0.00003 -0.00001 -0.00090 -0.00034 0.00125 -0.00005 -0.00016 0.00021 -0.00008 -0.00001 0.00009 0.00005 0.00003 0.00001 -0.00001 -0.00005 -0.00003 -0.00001 0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00003 -0.00003 0.00004 -0.00001 0.00000 0.00003 -0.00002 0.00000 0.00002 -0.00001 0.00003 0.00000 -0.00003 -0.00003 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 3.39894 2.64842 2.65245 1.92248 2.72495 2.72570 2.68103 2.67007 2.62712 2.65874 2.06910 2.66247 2.07064 2.05435 2.69838 2.07006 2.07033 1.91266 2.18955 2.18097 1.84706 2.08704 2.34908 1.87737 2.27842 2.12739 2.19219 2.18668 1.90432 2.06908 2.10012 2.11399 2.05022 2.12202 2.11094 1.88336 2.13412 2.26570 2.11530 2.08989 2.07799 2.11733 2.08357 2.08229 0.00002 -3.14158 -3.14156 0.00003 -0.00002 3.14158 3.14156 -0.00003 -0.00001 3.14159 3.14158 0.00000 -3.14159 0.00000 0.00000 3.14159 0.00001 3.14159 -3.14158 0.00000 -3.14159 0.00000 -0.00001 3.14159 -3.14158 0.00000 0.00001 -3.14159 -0.00001 3.14158 -3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000315 0.000083 0.001810 0.000471 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.658200e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 2 2 3 3 3 4 5 6 6 7 7 8 9 9 10 5 4 8 11 4 5 6 7 8 9 12 10 13 14 10 15 16 1.7984 1.4019 1.4037 1.0175 1.4421 1.4426 1.4186 1.4128 1.3901 1.4069 1.095 1.4089 1.0958 1.0871 1.4281 1.0955 1.0956 -DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 4 4 8 4 4 5 2 2 3 1 1 3 3 3 9 4 4 10 2 2 5 6 6 10 7 7 9 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 8 11 11 5 6 6 3 7 7 3 8 8 9 12 12 10 13 13 5 14 14 10 15 15 9 16 16 109.5403 125.4904 124.9693 105.8282 119.6111 134.5607 107.585 130.5399 121.8751 125.575 125.339 109.086 118.5278 120.3347 121.1375 117.4663 121.5849 120.9488 107.9606 122.2956 129.7438 121.2009 119.7511 119.048 121.3188 119.3799 119.3013 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 11 11 4 4 11 11 5 5 6 6 4 4 6 6 4 4 5 5 2 2 3 3 1 1 3 3 3 3 12 12 4 4 13 13 6 6 15 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 4 4 4 4 8 8 8 8 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 3 7 3 7 5 14 5 14 2 7 2 7 1 8 1 8 9 12 9 12 10 13 10 13 2 14 2 14 10 15 10 15 9 16 9 16 7 16 7 -0.002 -180.0009 -179.9989 0.0022 0.0019 180.0008 179.9988 -0.0023 0.0012 180.0003 180.0008 -0.0001 -180.0007 -0.0001 -0.0002 180.0004 -0.0011 180.0013 -180.0016 0.0008 -180.0002 -0.0014 0.001 179.9998 -180.0005 0.0008 -0.0011 -179.9999 0.0013 180.0012 -180.0011 -0.0012 -0.0008 -180.0008 -179.9996 0.0004 -0.0003 -180.0004 -180.0002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 145.5453 AuxInfo=1/0/N:9,10,6,7,8,3,5,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:16ClNC3C3C3C3C3C3C3C3HHHHHH/rB:;;s2s3;s1s3;s3;s4;s2s5;s6;s7s9;s2;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;; 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0.00074 0.00001 0.00159 0.00083 0.00122 0.00012 0.00191 -0.00054 -0.00029 0.00171 0.00197 0.00021 0.00011 0.00000 0.00010 -0.00842 0.00008 -0.00964 -0.00167 -0.00267 -0.00866 -0.00150 0.00138 0.00222 -0.02702 -0.03702 -0.07013 0.02601 0.00001 -0.00203 0.02506 -0.12630 0.14339 -0.00008 -0.10121 0.00016 0.01371 0.00000 0.00000 -0.00001 -0.00004 0.00002 0.00006 -0.01473 0.04232 -0.73349 -0.53418 -0.00081 0.14732 -0.04122 0.29245 0.20986 0.76105 -0.00491 -0.24128 0.73115 -0.99641 0.00142 -0.10872 0.00045 -0.11861 -0.01576 0.54211 -0.13305 -0.00002 0.36199 3.09172 -0.00075 0.71865 -0.40978 -0.00120 0.77787 0.18171 -0.00801 0.00031 0.25484 0.26671 0.00178 -0.83015 0.00141 -1.33395 3.21823 -1.29853 -0.35875 0.72423 0.00067 0.74245 0.89172 1.02873 -0.07606 -0.12760 0.28671 0.57249 -0.70749 -0.21463 -0.20822 -0.46025 0.55184 0.39022 2.06499 1.92446 0.32146 -2.39519 0.78621 1.38845 2.41651 -1.84302 -0.00004 -0.01029 -0.02488 -0.01567 -0.09839 0.03361 -0.11111 -0.04863 0.01415 0.01211 -0.04670 -0.01972 -0.09012 -0.00293 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 1 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 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74380 1.22406 0.97432 1.00932 1.09103 0.90255 1.79443 1.79178 1.80301 0.22748 0.22762 0.22745 0.82356 0.79057 0.92553 0.75563 0.71856 0.96187 1.15906 0.83117 0.82832 0.69978 0.98571 1.00511 1.16288 0.09836 0.15757 0.45603 1.17423 0.81390 0.75512 0.34523 0.90727 0.93089 0.82791 -0.24752 -0.14613 0.21301 1.17425 0.81393 0.76312 0.27074 0.91239 0.87892 0.84194 -0.07310 -0.01894 0.19991 1.17417 0.81402 0.73113 0.66547 0.87996 0.86734 0.91435 -0.00665 0.04538 0.27712 1.17435 0.81407 0.75122 0.53570 0.92218 0.94084 0.76401 0.08642 0.16459 0.24195 1.17430 0.81417 0.74760 0.50522 0.90927 0.94239 0.79756 0.03887 0.16667 0.25606 1.17428 0.81421 0.75440 0.43425 0.87816 0.90049 0.84703 0.12367 0.07951 0.23676 1.17436 0.81417 0.75361 0.50653 0.92472 0.93177 0.77532 0.04324 0.06807 0.25246 1.17437 0.81417 0.75545 0.50439 0.94153 0.91647 0.76913 0.12845 -0.04047 0.24868 0.49700 0.19220 0.51835 0.23047 0.51956 0.24795 0.51405 0.21712 0.51980 0.25012 0.51986 0.25094 -0.6454 3.1971 -0.0005 3.2616 -61.6104 -52.3623 -69.3144 4.9533 -0.0015 -0.0008 -0.5147 8.7334 -8.2187 4.9533 -0.0015 -0.0008 -66.0375 52.3629 0.0001 -16.1042 21.1754 0.0001 -14.0079 9.6443 -0.0041 0.0010 -1358.0896 -548.9684 -76.1585 109.4554 -0.0158 96.7389 -0.0022 -0.0009 0.0042 -317.0390 -271.9263 -133.3629 -0.0026 -0.0045 22.7153 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 145.5453 AuxInfo=1/0/N:9,10,6,7,8,3,5,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:16ClNC3C3C3C3C3C3C3C3HHHHHH/rB:;;s2s3;s1s3;s3;s4;s2s5;s6;s7s9;s2;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;; 0.000000 4.006380 0.000000 2.886926 2.294860 0.000000 4.053493 1.401864 1.442089 0.000000 1.798423 2.259696 1.442648 2.301248 0.000000 3.513462 3.631834 1.418556 2.472551 2.639207 0.000000 5.336683 2.556575 2.495514 1.412847 3.655318 2.889287 0.000000 2.838804 1.403708 2.307628 2.291716 1.390111 3.710765 3.677747 0.000000 4.908934 4.183123 2.428563 2.803072 3.840889 1.406889 2.473105 4.665310 0.000000 5.662940 3.768952 2.824303 2.411908 4.231943 2.469932 1.408892 4.651905 1.428120 0.000000 4.932138 1.017466 3.278752 2.157924 3.237847 4.561018 2.921203 2.154709 4.941733 4.283892 0.000000 3.255664 4.481107 2.186366 3.469758 2.984972 1.094962 3.984249 4.269957 2.184361 3.467006 5.460926 0.000000 6.246059 2.900976 3.494388 2.195172 4.493493 3.985095 1.095825 4.224793 3.469139 2.184898 2.878828 5.080054 0.000000 3.188476 2.186949 3.372558 3.322196 2.246445 4.755938 4.666215 1.087086 5.750398 5.713591 2.569083 5.226096 5.087632 0.000000 5.622121 5.277783 3.425652 3.898282 4.780696 2.170053 3.452560 5.708659 1.095512 2.181504 6.032307 2.516753 4.357872 6.787787 0.000000 6.747394 4.699729 3.919673 3.409740 5.325593 3.451593 2.167923 5.688216 2.184346 1.095604 5.076270 4.359468 2.509990 6.731783 2.496230 0.000000 2.2430203 0.8814846 0.6328003 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 119 119 119 119 119 MxSgAt= 16 MxSgA2= 16. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2926 NPrTT= 14762 LenC2= 2781 LenP2D= 10025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 6.80D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 119 119 119 119 119 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -822.531166249233 -822.580299532375 -0.049133283142 -822.669057868441 -0.088758336066 -822.666033952946 0.003023915495 -822.678827757792 -0.012793804846 -822.681050457495 -0.002222699703 -822.681085875958 -0.000035418463 -822.681095611163 -0.000009735205 -822.681096271282 -0.000000660120 -822.681087500774 0.000008770508 -822.681087552465 -0.000000051691 -822.681087585644 -0.000000033179 -822.681087671021 -0.000000085377 -822.681087673067 -0.000000002045 -822.681087673365 -0.000000000298 -822.681087673374 -0.000000000009 -822.681087673379 -0.000000000005 -822.681087673 17 8.202958704896e+02 -3.035367803837e+03 8.430328275154e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27388993. IVT= 63222 IEndB= 63222 NGot= 939524096 MDV= 913103445 LenX= 913103445 LenY= 913088604 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. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.53911260e-01 1.25783329e+00 -1.95052634e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.032937710 -0.036675381 0.000002080 -0.010232790 0.028250261 0.000002237 -0.002998761 -0.030579983 0.000008583 -0.015409014 0.019203633 -0.000020926 -0.014257780 0.018726093 -0.000030866 -0.000407110 -0.008982963 0.000034611 -0.004240910 0.004883103 0.000013541 0.021481084 0.004083932 0.000008748 0.008152956 -0.019657909 -0.000019299 -0.012175098 0.017924446 -0.000000899 -0.000153856 0.005991769 0.000002033 0.003685831 -0.005264940 -0.000000617 -0.002895699 0.006833195 -0.000000344 0.005815896 -0.001481992 0.000003253 -0.003490824 -0.004636681 -0.000002261 -0.005811635 0.001383417 0.000000125 0.036675381 0.012245741 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -822.691044263827 -822.691074448490 -0.000030184663 -822.691069174480 0.000005274010 -822.691077568761 -0.000008394282 -822.691077806185 -0.000000237423 -822.691077830419 -0.000000024234 -822.691077836201 -0.000000005782 -822.691077836591 -0.000000000390 -822.691077836647 -0.000000000056 -822.691077836644 0.000000000003 -822.691077837 10 8.195624949373e+02 -3.012532459767e+03 8.320655048838e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27387728. IVT= 63222 IEndB= 63222 NGot= 939524096 MDV= 913103445 LenX= 913103445 LenY= 913088604 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. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74383 1.22403 0.97471 1.00964 1.09129 0.91659 1.79341 1.79108 1.80310 0.22799 0.22813 0.22772 0.80510 0.77561 0.92319 0.78108 0.75413 0.97819 1.15911 0.83119 0.82510 0.72728 0.96762 0.99425 1.16064 0.12150 0.16953 0.46409 1.17430 0.81396 0.75395 0.38843 0.89371 0.91534 0.82071 -0.25548 -0.14177 0.22095 1.17433 0.81399 0.76101 0.31585 0.89867 0.85941 0.83361 -0.08241 -0.02163 0.20700 1.17432 0.81403 0.72672 0.71592 0.84789 0.83831 0.89789 -0.03001 0.03562 0.27601 1.17437 0.81409 0.75125 0.54562 0.91726 0.93445 0.76302 0.09040 0.15510 0.24272 1.17433 0.81419 0.74773 0.51728 0.90044 0.93665 0.79388 0.03460 0.15457 0.25933 1.17434 0.81425 0.75491 0.45135 0.87084 0.88518 0.84109 0.12327 0.07232 0.24423 1.17440 0.81420 0.75334 0.52179 0.91815 0.91928 0.76946 0.04148 0.07042 0.25653 1.17442 0.81420 0.75509 0.52201 0.93425 0.90296 0.76335 0.12704 -0.03602 0.25330 0.49260 0.19559 0.51348 0.23518 0.51433 0.25601 0.51006 0.21844 0.51576 0.25984 0.51575 0.26049 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl N C C C C C C C C H H H H H H -0.048822 -0.420293 0.415905 0.240159 -0.296704 -0.388286 -0.332992 -0.231796 -0.239040 -0.210605 0.311803 0.251342 0.229659 0.271502 0.224405 0.223763 0.00000 -3.44715399e-01 1.29918835e+00 9.61334753e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8762 3.3022 0.0000 3.4165 -61.8045 -52.1808 -69.9414 5.3222 -0.0003 -0.0005 -0.4956 9.1281 -8.6325 5.3222 -0.0003 -0.0005 -70.5982 54.7786 0.0065 -17.5292 23.1196 0.0025 -15.0223 10.0706 0.0016 -0.0002 -1412.0706 -572.4315 -77.4130 122.9477 0.0072 107.6021 0.0004 0.0115 0.0052 -330.6907 -283.7310 -139.6629 -0.0007 0.0022 26.1777 0 -822.6910778 5.81E-9 1.509E-4 -0.3684625,6.7865186,-6.418056,3.9569386,-0.0002002,-0.0003534 C01 [X(C8H6Cl1N1)] -0.3447154 1.2991884 0.0000096 @ 0.000087571 0.000051277 -0.000000108 -0.000101346 -0.000432429 0.000003186 0.000447560 0.000190333 0.000000228 0.000166060 0.000157408 -0.000003365 -0.000565004 -0.000067905 0.000000808 -0.000120048 -0.000014002 0.000003252 -0.000073399 0.000090992 0.000001410 0.000313499 0.000117534 -0.000002462 -0.000194334 0.000111206 -0.000001067 0.000022238 -0.000197796 -0.000000330 -0.000033826 -0.000120689 0.000000026 -0.000023667 0.000019007 -0.000000996 0.000023706 -0.000056624 -0.000000442 -0.000031168 0.000130001 0.000000037 0.000061253 0.000018946 -0.000000212 0.000020905 0.000002740 0.000000035 145.5453 AuxInfo=1/0/N:9,10,6,7,8,3,5,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:16ClNC3C3C3C3C3C3C3C3HHHHHH/rB:;;s2s3;s1s3;s3;s4;s2s5;s6;s7s9;s2;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000177790 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C8H6ClN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 145.5453 0 1 AuxInfo=1/0/N:9,10,6,7,8,3,5,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:16ClNC3C3C3C3C3C3C3C3HHHHHH/rB:;;s2s3;s1s3;s3;s4;s2s5;s6;s7s9;s2;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16405.inp" -scrdir="/scratch/" chk=000177790-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000177790 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000581 0.000155 0.002651 0.000665 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.268982e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 538.2133880111 120 276 120 39 39 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 145.5453 AuxInfo=1/0/N:9,10,6,7,8,3,5,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:16ClNC3C3C3C3C3C3C3C3HHHHHH/rB:;;s2s3;s1s3;s3;s4;s2s5;s6;s7s9;s2;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;; 0.000000 4.006380 0.000000 2.886926 2.294860 0.000000 4.053492 1.401864 1.442088 0.000000 1.798423 2.259697 1.442648 2.301247 0.000000 3.513462 3.631835 1.418555 2.472550 2.639207 0.000000 5.336683 2.556575 2.495513 1.412847 3.655319 2.889287 0.000000 2.838804 1.403708 2.307627 2.291715 1.390111 3.710765 3.677747 0.000000 4.908934 4.183123 2.428563 2.803072 3.840889 1.406889 2.473105 4.665310 0.000000 5.662940 3.768953 2.824303 2.411909 4.231943 2.469931 1.408893 4.651905 1.428120 0.000000 4.932138 1.017466 3.278752 2.157925 3.237847 4.561018 2.921203 2.154710 4.941733 4.283893 0.000000 3.255663 4.481107 2.186366 3.469757 2.984972 1.094963 3.984249 4.269957 2.184362 3.467007 5.460927 0.000000 6.246059 2.900976 3.494387 2.195172 4.493493 3.985095 1.095825 4.224793 3.469139 2.184898 2.878828 5.080055 0.000000 3.188475 2.186948 3.372557 3.322195 2.246444 4.755938 4.666215 1.087085 5.750397 5.713590 2.569083 5.226096 5.087632 0.000000 5.622120 5.277783 3.425652 3.898282 4.780696 2.170053 3.452561 5.708659 1.095512 2.181504 6.032308 2.516754 4.357872 6.787787 0.000000 6.747394 4.699730 3.919673 3.409741 5.325594 3.451593 2.167924 5.688216 2.184345 1.095605 5.076271 4.359469 2.509991 6.731783 2.496230 0.000000 C8H6ClN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 145.5453 AuxInfo=1/0/N:9,10,6,7,8,3,5,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:16ClNC3C3C3C3C3C3C3C3HHHHHH/rB:;;s2s3;s1s3;s3;s4;s2s5;s6;s7s9;s2;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;; 2.2430205 0.8814846 0.6328004 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2926 NPrTT= 14762 LenC2= 2781 LenP2D= 10025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 6.80D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 118 118 118 118 118 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -822.555549417532 -822.596094830177 -0.040545412645 -822.674009633107 -0.077914802930 -822.669369809566 0.004639823541 -822.688361241911 -0.018991432344 -822.690883877609 -0.002522635699 -822.690942412420 -0.000058534810 -822.690955737057 -0.000013324637 -822.690956743408 -0.000001006352 -822.691088964127 -0.000132220719 -822.691088990660 -0.000000026533 -822.691089016926 -0.000000026266 -822.691089139852 -0.000000122926 -822.691089141704 -0.000000001852 -822.691089141831 -0.000000000126 -822.691089141867 -0.000000000036 -822.691089141868 -0.000000000001 -822.691089142 17 8.195624302004e+02 -3.012532437671e+03 8.320655303174e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27387924. IVT= 63418 IEndB= 63418 NGot= 939524096 MDV= 913103249 LenX= 913103249 LenY= 913088408 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. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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. MDV= 939523812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27378609. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 6.19D-15 1.96D-09 XBig12= 2.94D+02 1.20D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 6.19D-15 1.96D-09 XBig12= 5.71D+01 1.20D+00. 48 vectors produced by pass 2 Test12= 6.19D-15 1.96D-09 XBig12= 6.37D-01 1.71D-01. 48 vectors produced by pass 3 Test12= 6.19D-15 1.96D-09 XBig12= 4.38D-04 3.18D-03. 39 vectors produced by pass 4 Test12= 6.19D-15 1.96D-09 XBig12= 1.19D-07 3.91D-05. 10 vectors produced by pass 5 Test12= 6.19D-15 1.96D-09 XBig12= 8.94D-12 3.25D-07. 2 vectors produced by pass 6 Test12= 6.19D-15 1.96D-09 XBig12= 1.04D-15 6.76D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 243 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 136.935 6.726 112.921 -0.001 -0.002 39.173 263.780 16.115 252.764 -0.003 -0.004 55.776 (Enter /mnt/data/applications/G09/g09/l716.exe) PT394.500S 2017-09-14T12:33:07.000+02:00 -100.70325 -14.05513 -9.95110 -9.94846 -9.94712 -9.91567 -9.91276 -9.90670 -9.90653 -9.90204 -9.18210 -7.00811 -6.99382 -6.99375 -0.90992 -0.78721 -0.76745 -0.70583 -0.67539 -0.65644 -0.57313 -0.54757 -0.52143 -0.49431 -0.44670 -0.43030 -0.40392 -0.39046 -0.38682 -0.37991 -0.36657 -0.32401 -0.30658 -0.30513 -0.29855 -0.26608 -0.24173 -0.20911 -0.18509 -0.05210 -0.01754 -0.00618 0.01782 0.05269 0.10178 0.10764 0.11485 0.12839 0.14247 0.14801 0.15478 0.19219 0.20111 0.21572 0.22370 0.25729 0.26680 0.28199 0.29917 0.30944 0.31529 0.32291 0.34155 0.35042 0.35270 0.36414 0.38570 0.38605 0.38760 0.41875 0.41937 0.42096 0.42897 0.45025 0.45788 0.48472 0.50823 0.53603 0.55799 0.57220 0.59161 0.61499 0.62694 0.64824 0.69855 0.70097 0.71537 0.73438 0.78502 0.80808 0.82203 0.89606 0.91226 0.93012 0.95008 0.97515 1.04837 1.08310 1.11479 1.14297 1.17826 1.19044 1.24997 1.28486 1.43237 1.45787 5.88160 5.90457 5.91155 8.87621 22.26271 22.48802 22.54517 22.57042 22.62235 22.67569 22.71217 22.77741 31.48145 217.79040 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl N C C C C C C C C H H H H H H -0.048767 -0.420333 0.416014 0.240210 -0.296735 -0.388370 -0.333111 -0.231853 -0.239006 -0.210614 0.311803 0.251378 0.229670 0.271543 0.224406 0.223764 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl N C C C C C C C C -0.048767 -0.108529 0.416014 0.240210 -0.296735 -0.136992 -0.103441 0.039690 -0.014600 0.013150 0.00000 -6.20391005e-01 1.19240199e+00 9.77417882e-06 1.36934633e+02 6.72601678e+00 1.12920992e+02 -1.31870887e-03 -1.70555767e-03 3.91731247e+01 -5.4904 0.0006 0.0019 0.0024 5.2624 11.0430 134.3625 167.2727 215.8935 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 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 134.3606 167.2688 215.8931 301.0015 405.1733 420.3788 455.5105 499.7405 550.4037 574.1057 595.3721 632.7171 749.7325 755.5140 758.6774 785.0040 854.7389 862.7699 937.5490 974.6333 975.9288 1009.8021 1089.9275 1125.3252 1166.6795 1199.6134 1243.5875 1283.3900 1334.7581 1371.0094 1418.5675 1457.7264 1485.1990 1528.9886 1588.2192 1631.9731 3127.7505 3137.8591 3152.5505 3167.1793 3246.3463 3612.0330 5.3942 8.7670 4.0305 7.3378 11.3726 2.8804 4.3186 1.2028 7.1025 3.0171 3.3418 7.2168 1.5484 5.4582 2.7202 1.3928 1.4549 5.0775 1.3715 6.1870 1.3007 2.1170 1.6437 1.5032 1.0839 2.3559 1.5608 2.4086 2.0479 3.8213 2.4790 4.7182 2.9534 5.3533 6.2414 7.3056 1.0854 1.0893 1.0952 1.1002 1.0994 1.0810 0.0574 0.1445 0.1107 0.3917 1.1000 0.2999 0.5279 0.1770 1.2677 0.5859 0.6979 1.7022 0.5128 1.8356 0.9225 0.5057 0.6263 2.2268 0.7103 3.4627 0.7299 1.2719 1.1504 1.1216 0.8693 1.9975 1.4221 2.3374 2.1496 4.2320 2.9392 5.9071 3.8383 7.3736 9.2758 11.4640 6.2559 6.3194 6.4132 6.5025 6.8266 8.3099 0.8861 0.4088 10.3018 0.0953 3.2176 13.9959 3.3877 100.9510 0.0970 7.2410 0.0130 12.0854 99.0634 5.5298 35.4137 18.5199 1.2346 0.2215 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