Gaussian 09 GINC-KIMIK2131 CBGUSER 000087060 EM64L-G09RevD.01 16-Jun-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 135.5306 1 1 AuxInfo=1/0/N:7,8,5,6,9,4,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.2/rA:13ClN2N1C3C3C3C3C3C3HHHH/rB:;s2;s2;s4;s4;s5;s6;s1s7s8;s5;s6;s7;s8;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30929.inp" -scrdir="/scratch/" chk=000087060.chk nprocshared=8 mem=31GB #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 000087060 1 2 3 4 5 6 7 8 9 10 11 12 13 35 14 14 12 12 12 12 12 12 1 1 1 1 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 2 4 4 5 5 6 6 7 7 8 8 9 3 4 5 6 7 10 8 11 9 12 9 13 1.7209 1.0926 1.3796 1.3947 1.3949 1.3949 1.0867 1.3949 1.0868 1.395 1.0871 1.3949 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 5 4 4 7 4 4 8 5 5 9 6 6 9 1 1 7 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 5 6 6 7 10 10 8 11 11 9 12 12 9 13 13 7 8 8 119.9971 119.9966 120.0063 119.993 120.4444 119.5626 120.0007 120.4358 119.5636 120.0098 119.1877 120.8025 119.9981 119.1985 120.8035 119.9957 120.0122 119.9921 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 A19 A20 3 3 2 2 4 4 11 11 -1 -2 179.9895 estimate D2E/DX2|estimate D2E/DX2 180.0024 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2 2 6 6 2 2 5 5 4 4 10 10 4 4 11 11 5 5 12 12 6 6 13 13 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 7 10 7 10 8 11 8 11 9 12 9 12 9 13 9 13 1 8 1 8 1 7 1 7 -179.9761 0.0144 0.0095 180.0 179.9809 -0.0022 -0.0047 -179.9878 -0.0095 179.9878 179.9999 -0.0028 0.0 -179.9939 179.9832 -0.0107 179.998 0.0047 0.0007 -179.9925 -179.9932 0.0 0.0006 179.9938 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 67 100 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 13 13 13 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= 2211 NPrTT= 11226 LenC2= 2076 LenP2D= 7632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 6.70D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01961 0.02156 0.02156 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02158 0.08474 0.14726 0.15219 0.16000 0.16020 0.18901 0.22079 0.22326 0.25000 0.25617 0.30753 0.34982 0.35160 0.35188 0.35508 0.40565 0.42458 0.44072 0.46479 0.46503 0.47153 0.50710 1.21930 RFO step: Lambda=-1.18202759D-07. 1 2 0.00016863 0.00000004 0.00000004 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3.35752 2.19131 2.60043 2.70640 2.70640 2.64290 2.06714 2.64290 2.06715 2.68737 2.06607 2.68737 2.06607 2.07018 2.07018 2.14283 2.06031 2.11277 2.11011 2.06031 2.11277 2.11011 2.08730 2.09636 2.09952 2.08730 2.09636 2.09952 2.07743 2.07743 2.12833 3.14170 3.14171 3.14158 0.00000 -0.00001 -3.14158 -3.14158 0.00000 0.00000 3.14158 0.00001 -3.14157 3.14159 0.00001 0.00000 3.14158 -3.14158 0.00000 -3.14157 -0.00001 0.00001 3.14157 3.14157 0.00001 -0.00001 -3.14158 -0.00001 -0.00021 -0.00011 0.00009 0.00009 0.00002 0.00002 0.00002 0.00002 0.00007 0.00001 0.00007 0.00001 0.00002 0.00002 -0.00004 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00002 0.00002 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 -0.00021 -0.00011 0.00003 0.00003 -0.00004 0.00008 -0.00004 0.00008 0.00009 0.00001 0.00009 0.00001 0.00004 0.00004 -0.00007 0.00005 0.00009 -0.00014 0.00005 0.00009 -0.00014 0.00004 -0.00018 0.00014 0.00004 -0.00018 0.00014 0.00005 0.00005 -0.00010 -0.00007 0.00004 -0.00002 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00005 0.00004 -0.00015 0.00016 0.00015 0.00008 -0.00002 0.00008 -0.00002 0.00005 0.00002 0.00005 0.00002 0.00008 0.00008 -0.00015 0.00005 -0.00004 -0.00001 0.00005 -0.00004 -0.00001 0.00008 -0.00002 -0.00007 0.00008 -0.00002 -0.00007 0.00006 0.00006 -0.00012 -0.00003 -0.00060 0.00004 0.00000 -0.00001 -0.00005 -0.00003 0.00000 0.00001 0.00004 -0.00001 -0.00004 0.00003 0.00000 0.00000 0.00003 -0.00003 0.00000 -0.00005 0.00003 -0.00003 0.00005 0.00006 -0.00002 0.00003 -0.00005 -0.00010 -0.00017 -0.00026 0.00019 0.00019 0.00004 0.00005 0.00004 0.00005 0.00015 0.00003 0.00015 0.00003 0.00011 0.00011 -0.00023 0.00010 0.00005 -0.00015 0.00010 0.00005 -0.00015 0.00012 -0.00020 0.00008 0.00012 -0.00020 0.00008 0.00011 0.00011 -0.00022 -0.00011 -0.00056 0.00002 0.00000 -0.00001 -0.00003 -0.00002 0.00000 0.00002 0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00004 0.00002 -0.00002 0.00004 0.00004 -0.00002 0.00002 -0.00004 3.35741 2.19114 2.60017 2.70659 2.70659 2.64294 2.06720 2.64294 2.06720 2.68752 2.06610 2.68752 2.06610 2.07029 2.07029 2.14260 2.06041 2.11282 2.10995 2.06041 2.11282 2.10995 2.08742 2.09617 2.09960 2.08742 2.09617 2.09960 2.07754 2.07754 2.12811 3.14159 3.14115 -3.14159 0.00000 -0.00002 3.14157 3.14159 0.00000 0.00002 -3.14157 0.00000 3.14159 -3.14159 0.00000 -0.00001 -3.14159 3.14158 0.00000 3.14157 0.00001 -0.00001 -3.14157 -3.14157 -0.00001 0.00001 3.14157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000207 0.000041 0.000676 0.000169 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.286940e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 2 4 4 5 5 6 6 7 7 8 8 9 3 4 5 6 7 10 8 11 9 12 9 13 1.7767 1.1596 1.3761 1.4322 1.4322 1.3986 1.0939 1.3986 1.0939 1.4221 1.0933 1.4221 1.0933 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 2 2 5 4 4 7 4 4 8 5 5 9 6 6 9 1 1 7 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 5 6 6 7 10 10 8 11 11 9 12 12 9 13 13 7 8 8 118.6126 118.6125 122.7749 118.0469 121.0527 120.9003 118.0469 121.0528 120.9003 119.5934 120.1127 120.2939 119.5935 120.1127 120.2939 119.0279 119.0278 121.9444 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A19 3 2 4 11 -1 180.0062 -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 2 2 6 6 2 2 5 5 4 4 10 10 4 4 11 11 5 5 12 12 6 6 13 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 7 10 7 10 8 11 8 11 9 12 9 12 9 13 9 13 1 8 1 8 1 7 1 -180.0009 -0.0001 -0.0004 180.0004 180.0007 -0.0001 0.0002 -180.0006 0.0005 180.0011 -180.0003 0.0003 -0.0002 -180.0008 180.0006 0.0 180.0012 -0.0005 0.0006 -180.0011 -180.0014 0.0003 -0.0007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 135.5306 AuxInfo=1/0/N:7,8,5,6,9,4,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.2/rA:13ClN2N1C3C3C3C3C3C3HHHH/rB:;s2;s2;s4;s4;s5;s6;s1s7s8;s5;s6;s7;s8;/rC:;;;;;;;;;;;;; 0.000000 5.890300 0.000000 6.982900 1.092600 0.000000 4.510700 1.379600 2.472200 0.000000 4.000100 2.402610 3.391937 1.394722 0.000000 4.000126 2.402797 3.391959 1.394945 2.416000 0.000000 2.703272 3.675891 4.721548 2.415798 1.394900 2.789631 0.000000 2.703451 3.676117 4.721644 2.416085 2.789904 1.394900 2.416000 0.000000 1.720900 4.169400 5.262000 2.789800 2.416208 2.416022 1.394959 1.394909 0.000000 4.853245 2.647704 3.401754 2.159226 1.086736 3.403799 2.150010 3.876617 3.398039 0.000000 4.853512 2.647808 3.401550 2.159418 3.403799 1.086835 3.876443 2.150102 3.397990 4.306600 0.000000 2.866537 4.546184 5.532413 3.395404 2.146258 3.876619 1.087066 3.406498 2.163486 2.461203 4.963449 0.000000 2.866847 4.546415 5.532467 3.395672 3.876805 2.146302 3.406431 1.086979 2.163379 4.963535 2.461403 4.313900 0.000000 5.6932359 0.6913413 0.6164807 -10.12998 -10.12995 -10.11026 -10.11024 -9.36282 -7.18853 -7.17557 -7.17313 -1.34120 -1.05231 -1.00784 -0.94072 -0.89925 -0.82724 -0.78441 -0.72405 -0.70508 -0.69877 -0.64284 -0.62634 -0.62172 -0.59621 -0.58559 -0.55776 -0.54019 -0.51966 -0.49746 -0.43887 -0.43763 -0.41875 -0.32234 -0.31885 -0.24246 -0.21458 -0.15244 -0.11743 -0.09427 -0.06599 -0.03883 -0.03445 -0.00844 -0.00065 0.04287 0.04894 0.07475 0.09100 0.09471 0.13440 0.13644 0.14589 0.15558 0.17122 0.18022 0.19467 0.20277 0.20550 0.20732 0.23442 0.24523 0.26664 0.26835 0.28272 0.29741 0.31660 0.34453 0.40412 0.42970 0.43074 0.45238 0.49195 0.49306 0.53421 0.56364 0.56684 0.62338 0.66217 0.71617 0.76331 0.76802 0.79270 0.85919 0.90375 0.98518 1.01920 1.04539 1.12951 1.17220 1.26984 5.69932 5.73358 5.73402 8.67211 22.03478 22.29423 22.36166 22.41133 22.47964 22.57418 30.98438 31.34012 217.58435 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.88294 -14.39368 -14.36540 -10.19271 -10.16038 -10.12998 -10.12995 -10.11026 -10.11024 -9.36282 -7.18853 -7.17557 -7.17313 -1.34120 -1.05231 -1.00784 -0.94072 -0.89925 -0.82724 -0.78441 -0.72405 -0.70508 -0.69877 -0.64284 -0.62634 -0.62172 -0.59621 -0.58559 -0.55776 -0.54019 -0.51966 -0.49746 -0.43887 -0.43763 -0.41875 -0.32234 -0.31885 -0.24246 -0.21458 -0.15244 -0.11743 -0.09427 -0.06599 -0.03883 -0.03445 -0.00844 -0.00065 0.04287 0.04894 0.07475 0.09100 0.09471 0.13440 0.13644 0.14589 0.15558 0.17122 0.18022 0.19467 0.20277 0.20550 0.20732 0.23442 0.24523 0.26664 0.26835 0.28272 0.29741 0.31660 0.34453 0.40412 0.42970 0.43074 0.45238 0.49195 0.49306 0.53421 0.56364 0.56684 0.62338 0.66217 0.71617 0.76331 0.76802 0.79270 0.85919 0.90375 0.98518 1.01920 1.04539 1.12951 1.17220 1.26984 5.69932 5.73358 5.73402 8.67211 22.03478 22.29423 22.36166 22.41133 22.47964 22.57418 30.98438 31.34012 217.58435 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11683 0.00164 0.00000 0.00000 0.00001 0.00410 0.02164 0.02087 0.00000 0.01578 0.00000 -0.00500 0.00000 0.00000 0.01146 0.00000 0.00524 -0.00373 0.00001 0.00000 -0.00604 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01031 0.00423 0.00000 0.00162 0.00286 -0.00001 0.00000 0.00035 0.00001 0.00912 0.00000 -0.00313 0.00000 0.00000 0.00000 0.00000 0.00052 0.00000 0.00065 -0.00001 0.00001 0.00644 0.00001 -0.00164 -0.00440 0.00000 0.00000 0.00000 0.00749 0.00000 0.01111 0.00000 0.00002 0.00088 0.00001 0.00755 -0.00005 0.00000 -0.00011 0.00000 0.00000 0.00649 0.00439 -0.00276 -0.00437 0.00000 0.00000 -0.02166 0.00000 0.01242 -0.01288 0.00001 -0.00156 -0.00605 0.00000 -0.00447 0.00005 0.11070 -0.00072 0.00003 0.00000 0.00034 0.00000 -0.00025 -0.00021 0.00010 -1.51600 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0.11164 -0.12462 -0.02127 -0.03319 0.07046 -0.04085 0.02218 -0.05780 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 N 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 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 N 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 0.74387 1.22396 0.97535 1.00892 1.10727 0.92162 1.78179 1.80491 1.80058 0.22809 0.22595 0.22709 0.66735 0.96429 0.89924 0.45328 0.90855 0.89088 1.15951 0.83037 0.90405 0.49182 1.06369 0.97065 0.99574 -0.02318 0.29504 0.27598 1.16065 0.82916 0.98405 0.86032 1.04670 0.72396 0.86072 0.10046 0.10082 0.13812 1.17419 0.81418 0.76870 0.21740 0.73209 0.99150 0.93515 -0.02186 -0.27463 0.21257 1.17437 0.81405 0.76308 0.55151 0.94039 0.93939 0.74352 0.10011 0.09653 0.19912 1.17437 0.81405 0.76307 0.55159 0.94035 0.93929 0.74350 0.10009 0.09646 0.19914 1.17436 0.81407 0.76057 0.51547 0.91658 0.95719 0.75449 -0.01756 0.05581 0.18571 1.17436 0.81407 0.76058 0.51543 0.91659 0.95724 0.75450 -0.01755 0.05588 0.18570 1.17444 0.81392 0.76603 0.62638 0.83937 0.97391 0.76607 -0.06139 0.05507 0.23216 0.50797 0.19372 0.50793 0.19383 0.50569 0.18544 0.50572 0.18535 2.6658 0.0001 -0.0004 2.6658 -34.5701 -42.2389 -56.9043 -0.0012 0.0006 -0.0001 10.0010 2.3322 -12.3332 -0.0012 0.0006 -0.0001 79.2055 0.0050 0.0048 24.6829 -0.0009 -0.0008 29.0664 0.0011 0.0007 -0.0012 -1552.7003 -226.5107 -57.3512 -0.0143 -0.0033 -0.0219 -0.0024 -0.0239 -0.0021 -304.0609 -291.3802 -63.7482 -0.0001 -0.0057 -0.0060 0 0 0 0 0 0 0 0 0 0 0 0 0 135.5306 AuxInfo=1/0/N:7,8,5,6,9,4,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.2/rA:13ClN2N1C3C3C3C3C3C3HHHH/rB:;s2;s2;s4;s4;s5;s6;s1s7s8;s5;s6;s7;s8;/rC:;;;;;;;;;;;;; 0.000000 5.927189 0.000000 7.086779 1.159590 0.000000 4.551104 1.376086 2.535675 0.000000 4.064600 2.415007 3.458117 1.432164 0.000000 4.064600 2.415007 3.458207 1.432165 2.514532 0.000000 2.762454 3.677049 4.784387 2.427063 1.398560 2.865207 0.000000 2.762453 3.677049 4.784451 2.427063 2.865206 1.398560 2.486919 0.000000 1.776721 4.150468 5.310058 2.774383 2.437770 2.437771 1.422097 1.422097 0.000000 4.935834 2.669191 3.459680 2.205424 1.093886 3.502500 2.173446 3.958941 3.438173 0.000000 4.935832 2.669191 3.459839 2.205426 3.502501 1.093886 3.958942 2.173446 3.438174 4.402777 0.000000 2.900496 4.573306 5.619455 3.427802 2.164621 3.958265 1.093316 3.472321 2.187760 2.508850 5.052085 0.000000 2.900494 4.573306 5.619551 3.427803 3.958264 2.164621 3.472321 1.093316 2.187760 5.052083 2.508850 4.367522 0.000000 5.3521087 0.6770857 0.6010482 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= 102 102 102 102 102 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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= 2211 NPrTT= 11226 LenC2= 2075 LenP2D= 7586. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 8.13D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 102 102 102 102 102 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -799.578088344773 -799.443529174791 0.134559169982 -799.516440749322 -0.072911574531 -799.406452660205 0.109988089117 -799.731923438246 -0.325470778041 -799.730439709060 0.001483729186 -799.733389444308 -0.002949735248 -799.733531063426 -0.000141619118 -799.733541661612 -0.000010598186 -799.733543774382 -0.000002112770 -799.733546049589 -0.000002275206 -799.733537997046 0.000008052543 -799.733538042826 -0.000000045780 -799.733537743142 0.000000299684 -799.733538171861 -0.000000428719 -799.733538194594 -0.000000022733 -799.733538195200 -0.000000000605 -799.733538195315 -0.000000000115 -799.733538195318 -0.000000000003 -799.733538195325 -0.000000000006 -799.733538195 20 7.974801378226e+02 -2.758225344461e+03 7.167791838882e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17064600. IVT= 53768 IEndB= 53768 NGot= 4160749568 MDV= 4144612845 LenX= 4144612845 LenY= 4144601168 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.04879558e+00 3.43983673e-05 -1.72221264e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 17 7 7 6 6 6 6 6 6 1 1 1 1 -0.027661470 0.000011866 -0.000003026 -0.172452000 -0.000003569 0.000047229 0.175875424 0.000023004 -0.000035203 0.008239496 0.000141626 -0.000003447 -0.003751802 -0.029776361 -0.000012312 -0.003606441 0.029719612 -0.000018980 0.009594870 -0.017350217 0.000008118 0.009651288 0.017294831 0.000005924 0.005293281 -0.000063228 -0.000003990 0.001614661 -0.005567385 0.000000042 0.001581693 0.005510686 0.000008238 -0.002181456 -0.003680769 0.000004997 -0.002197545 0.003739904 0.000002410 0.175875424 0.040578782 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -799.749482857322 -799.749565223423 -0.000082366100 -799.749567017227 -0.000001793805 -799.749567877927 -0.000000860700 -799.749568104605 -0.000000226677 -799.749568112137 -0.000000007533 -799.749568117904 -0.000000005766 -799.749568118905 -0.000000001002 -799.749568118903 0.000000000003 -799.749568118904 -0.000000000001 -799.749568119 10 7.967943794834e+02 -2.742661203090e+03 7.095299166557e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17064600. IVT= 53768 IEndB= 53768 NGot= 4160749568 MDV= 4144612845 LenX= 4144612845 LenY= 4144601168 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.885240 -14.381124 -14.358209 -10.198085 -10.171794 -10.138404 -10.138379 -10.118694 -10.118673 -9.363752 -7.189791 -7.176633 -7.174214 -1.284498 -1.042278 -0.995083 -0.933501 -0.901634 -0.820601 -0.778115 -0.722686 -0.675966 -0.672802 -0.642080 -0.619680 -0.613554 -0.595308 -0.592590 -0.550198 -0.538253 -0.522713 -0.489226 -0.443373 -0.438792 -0.420169 -0.332715 -0.332485 -0.247266 -0.226146 -0.177760 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-0.10488 -0.11864 0.00084 -0.05318 0.00001 0.00000 -0.07902 -0.04620 0.01056 0.00014 0.15003 -0.01557 0.00000 -0.01196 0.04814 -0.00004 0.12540 0.05175 0.09321 -0.01986 0.00000 0.01784 -0.08609 -0.01261 0.00041 -0.14686 0.03782 0.21062 0.19986 -0.10141 -0.45424 0.73127 0.56107 0.00233 0.81685 -0.03489 0.81192 0.00000 0.01922 0.00571 0.04003 0.02579 -0.01234 0.00805 -0.00064 0.00177 -0.01424 0.00106 0.00141 0.00735 0.00013 0.00099 0.00053 -0.00058 0.00312 -0.00146 0.00101 -0.00169 0.00077 0.00379 0.00010 0.00000 -0.00072 0.00568 -0.01376 -0.00788 -0.00697 -0.01357 0.00965 0.00923 -0.00583 0.00704 0.00000 0.00540 0.02986 0.03184 -0.07444 0.07901 0.00000 -0.08049 0.12007 0.00000 0.00000 0.02625 0.00000 0.06660 0.00000 0.00000 0.00002 -0.26857 -0.27317 0.00015 0.26058 0.09793 -0.64165 -0.56610 0.57833 -0.56157 -0.67306 -0.00001 0.18088 0.68635 -0.49185 0.00001 0.00003 0.50952 -1.74801 -1.02049 0.11483 -1.56839 0.00026 -0.00002 -0.67884 0.90533 0.69759 0.00078 0.75718 -0.83524 0.00001 -0.86941 1.96556 -0.00091 2.14676 0.10193 0.92970 -1.56617 -0.00007 -0.55852 -1.57529 0.60127 -0.99120 -0.36550 0.27651 -0.91877 -1.32334 1.61526 0.96350 -1.93800 -1.99853 0.25422 -2.44963 0.21749 -2.80338 0.00000 -0.04381 0.09029 -0.28018 -0.09334 0.09884 -0.11866 -0.03008 0.02241 0.07177 -0.04234 -0.02364 -0.05691 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 N 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 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 N 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 0.74389 1.22393 0.97557 1.00912 1.10914 0.92342 1.78089 1.80484 1.80055 0.22842 0.22613 0.22727 0.65201 0.96123 0.89669 0.47535 0.91892 0.89778 1.15958 0.83045 0.90095 0.55162 1.04186 0.95509 0.98558 -0.05410 0.31855 0.29757 1.16083 0.82908 0.99926 0.89469 0.98537 0.70163 0.87147 0.10026 0.11989 0.16754 1.17428 0.81421 0.76882 0.28099 0.73301 0.97078 0.91403 -0.03384 -0.25583 0.21435 1.17443 0.81407 0.76547 0.56347 0.93437 0.92545 0.73531 0.09533 0.08958 0.19966 1.17443 0.81407 0.76547 0.56348 0.93437 0.92545 0.73531 0.09532 0.08959 0.19966 1.17440 0.81410 0.76181 0.52867 0.91512 0.94653 0.74771 -0.01919 0.05064 0.18996 1.17440 0.81410 0.76181 0.52867 0.91512 0.94653 0.74770 -0.01919 0.05063 0.18996 1.17456 0.81394 0.76484 0.65987 0.81091 0.95746 0.74879 -0.04370 0.03398 0.23309 0.50290 0.19654 0.50290 0.19654 0.50193 0.18831 0.50193 0.18831 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl N N C C C C C C H H H H 0.144847 0.012855 0.169982 0.419191 -0.297144 -0.297151 -0.109744 -0.109743 -0.153749 0.300560 0.300560 0.309769 0.309768 1.00000 8.69016519e-01 1.96771342e-05 2.27387688e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2088 0.0001 0.0001 2.2088 -35.4042 -41.4162 -57.4382 0.0001 0.0001 0.0001 9.3487 3.3367 -12.6854 0.0001 0.0001 0.0001 76.2148 0.0003 -0.0003 24.4641 0.0004 0.0001 28.7525 -0.0001 -0.0001 0.0000 -1587.3626 -233.7482 -58.3534 0.0022 -0.0092 -0.0011 -0.0002 -0.0062 -0.0007 -312.0636 -300.8190 -66.6375 -0.0001 -0.0020 -0.0002 0 -799.7495681 3.464E-9 6.062E-5 6.9504983,2.4807515,-9.4312498,0.0000408,0.0000548,0.0000559 C01 [X(C6H4Cl1N2)] 1.7925093 0.0000186 0.0000121 @ 0.000012762 -0.000000120 -0.000000772 0.000094683 -0.000009094 0.000008775 -0.000206949 0.000004307 -0.000004926 0.000242568 0.000006612 -0.000003043 -0.000046053 -0.000049226 -0.000000199 -0.000046956 0.000047153 -0.000000246 0.000034220 -0.000022931 -0.000000055 0.000033869 0.000023175 -0.000000055 -0.000132925 0.000000634 0.000001990 -0.000002252 -0.000025311 -0.000000337 -0.000002142 0.000024876 -0.000000457 0.000009676 -0.000019777 -0.000000412 0.000009498 0.000019701 -0.000000263 135.5306 AuxInfo=1/0/N:7,8,5,6,9,4,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.2/rA:13ClN2N1C3C3C3C3C3C3HHHH/rB:;s2;s2;s4;s4;s5;s6;s1s7s8;s5;s6;s7;s8;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000087060 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C6H4ClN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 135.5306 1 1 AuxInfo=1/0/N:7,8,5,6,9,4,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.2/rA:13ClN2N1C3C3C3C3C3C3HHHH/rB:;s2;s2;s4;s4;s5;s6;s1s7s8;s5;s6;s7;s8;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31617.inp" -scrdir="/scratch/" chk=000087060-Freq.chk nprocshared=8 mem=31GB #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 000087060 1 2 3 4 5 6 7 8 9 10 11 12 13 35 14 14 12 12 12 12 12 12 1 1 1 1 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 0 0 0 0 0 0 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 (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| 0.000243 0.000061 0.000485 0.000183 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.130499e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 436.5873467106 106 244 106 35 35 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 135.5306 AuxInfo=1/0/N:7,8,5,6,9,4,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.2/rA:13ClN2N1C3C3C3C3C3C3HHHH/rB:;s2;s2;s4;s4;s5;s6;s1s7s8;s5;s6;s7;s8;/rC:;;;;;;;;;;;;; 0.000000 5.927189 0.000000 7.086779 1.159590 0.000000 4.551103 1.376086 2.535676 0.000000 4.064600 2.415008 3.458118 1.432165 0.000000 4.064600 2.415007 3.458207 1.432165 2.514533 0.000000 2.762453 3.677049 4.784387 2.427062 1.398560 2.865207 0.000000 2.762453 3.677048 4.784452 2.427062 2.865206 1.398560 2.486918 0.000000 1.776721 4.150468 5.310058 2.774382 2.437770 2.437771 1.422096 1.422097 0.000000 4.935833 2.669191 3.459681 2.205425 1.093886 3.502501 2.173447 3.958941 3.438173 0.000000 4.935832 2.669190 3.459838 2.205425 3.502501 1.093886 3.958941 2.173447 3.438174 4.402777 0.000000 2.900496 4.573306 5.619455 3.427802 2.164621 3.958265 1.093316 3.472321 2.187760 2.508850 5.052084 0.000000 2.900494 4.573306 5.619551 3.427803 3.958265 2.164621 3.472321 1.093317 2.187760 5.052084 2.508850 4.367522 0.000000 C6H4ClN2(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 135.5306 AuxInfo=1/0/N:7,8,5,6,9,4,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.2/rA:13ClN2N1C3C3C3C3C3C3HHHH/rB:;s2;s2;s4;s4;s5;s6;s1s7s8;s5;s6;s7;s8;/rC:;;;;;;;;;;;;; 5.3521088 0.6770858 0.6010482 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= 2211 NPrTT= 11226 LenC2= 2075 LenP2D= 7586. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 8.13D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 102 102 102 102 102 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -799.592703124525 -799.466348131578 0.126354992947 -799.494138399778 -0.027790268200 -799.426190016539 0.067948383239 -799.746548779164 -0.320358762625 -799.741924695343 0.004624083821 -799.749070720349 -0.007146025006 -799.749580072261 -0.000509351912 -799.749588946432 -0.000008874170 -799.749590199191 -0.000001252760 -799.749567703893 0.000022495298 -799.749564283634 0.000003420259 -799.749568014886 -0.000003731252 -799.749567948832 0.000000066054 -799.749568109701 -0.000000160869 -799.749568118356 -0.000000008655 -799.749568118539 -0.000000000183 -799.749568118564 -0.000000000025 -799.749568118572 -0.000000000008 -799.749568119 19 7.967943788026e+02 -2.742661218611e+03 7.095299249790e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=17064772. IVT= 53940 IEndB= 53940 NGot= 4160749568 MDV= 4144612673 LenX= 4144612673 LenY= 4144600996 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= 5671 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= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 4160749328 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=17051792. 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 5.92D-15 2.38D-09 XBig12= 1.32D+03 3.38D+01. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 5.92D-15 2.38D-09 XBig12= 3.87D+02 4.84D+00. 39 vectors produced by pass 2 Test12= 5.92D-15 2.38D-09 XBig12= 3.69D+00 5.39D-01. 39 vectors produced by pass 3 Test12= 5.92D-15 2.38D-09 XBig12= 8.08D-03 2.85D-02. 34 vectors produced by pass 4 Test12= 5.92D-15 2.38D-09 XBig12= 2.20D-06 3.08D-04. 9 vectors produced by pass 5 Test12= 5.92D-15 2.38D-09 XBig12= 6.90D-10 4.95D-06. 1 vectors produced by pass 6 Test12= 5.92D-15 2.38D-09 XBig12= 4.65D-14 5.07D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 200 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.465 0.001 72.587 0.002 0.000 30.389 592.280 0.004 145.536 0.011 0.000 42.430 (Enter /mnt/data/applications/G09/g09/l716.exe) PT192.600S 2017-06-16T16:51:28.000+02:00 -100.88524 -14.38112 -14.35821 -10.19809 -10.17179 -10.13840 -10.13838 -10.11869 -10.11867 -9.36375 -7.18979 -7.17663 -7.17421 -1.28450 -1.04228 -0.99508 -0.93350 -0.90163 -0.82060 -0.77811 -0.72269 -0.67597 -0.67280 -0.64208 -0.61968 -0.61355 -0.59531 -0.59259 -0.55020 -0.53825 -0.52271 -0.48923 -0.44337 -0.43879 -0.42017 -0.33271 -0.33248 -0.24727 -0.22615 -0.17776 -0.12017 -0.10900 -0.07459 -0.04452 -0.03866 -0.01320 -0.01040 0.03201 0.03841 0.07679 0.08298 0.09345 0.13300 0.13849 0.14502 0.14790 0.17074 0.17555 0.17776 0.19950 0.20240 0.20524 0.22954 0.24137 0.25285 0.26831 0.27422 0.28370 0.31005 0.33613 0.39815 0.40128 0.42296 0.43576 0.44411 0.48957 0.53097 0.55900 0.56177 0.61348 0.61612 0.71214 0.74692 0.75587 0.78044 0.84223 0.89162 0.97865 1.01538 1.05155 1.12494 1.15098 1.25348 5.69683 5.73119 5.73151 8.63483 22.03377 22.28402 22.34548 22.38235 22.47034 22.54155 31.01613 31.27987 217.53762 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl N N C C C C C C H H H H 0.144847 0.012855 0.169982 0.419191 -0.297144 -0.297152 -0.109743 -0.109743 -0.153749 0.300560 0.300561 0.309769 0.309767 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl N N C C C C C C 0.144847 0.012855 0.169982 0.419191 0.003416 0.003409 0.200025 0.200024 -0.153749 1.00000 -1.79250935e+00 1.68934181e-05 -1.16781700e-05 1.84465427e+02 7.75331563e-04 7.25868053e+01 2.05479067e-03 -1.93337192e-04 3.03885814e+01 -10.8114 -9.5727 -0.1894 -0.0016 0.0012 0.0014 83.5896 151.5564 229.1981 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 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 83.5893 151.5564 229.1979 291.0656 338.7441 388.2641 443.4652 538.0587 542.2109 582.6736 627.0418 696.0365 767.3286 812.3697 835.8629 970.9579 975.9184 989.2462 1080.5420 1124.9368 1164.5902 1206.6579 1301.2677 1367.8941 1440.0520 1444.4121 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