Gaussian 09 GINC-KIMIK2021 CBGUSER 000233119 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 289.6290999999998 0 1 AuxInfo=1/0/N:15,16,17,18,11,12,13,14,21,20,7,8,9,10,6,19,1,5,4,3,2/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,16.3,19.1/rA:35ClOOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s2s7;s2s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s3s4s5;s3;s1s20;s6;s5;s11;s12;s13;s14;s15;s16;s17;s18;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25015.inp" -scrdir="/scratch/" chk=000233119.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000233119 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 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 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 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 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 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 20 20 20 21 21 21 9 10 19 20 19 6 19 23 7 8 22 9 11 10 12 13 14 15 24 16 25 17 26 18 27 17 28 18 29 30 31 21 32 33 34 35 1.7862 1.396 1.3912 1.3981 1.4523 1.2136 1.4983 1.3885 1.0209 1.5109 1.5082 1.1295 1.4003 1.4048 1.4022 1.4046 1.4037 1.4049 1.3946 1.0971 1.3945 1.0919 1.393 1.0874 1.3921 1.0879 1.4035 1.0888 1.4039 1.0884 1.0904 1.0906 1.5215 1.1058 1.1095 1.1058 1.1078 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 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 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 9 19 6 6 19 5 5 5 7 7 8 6 6 9 6 6 10 2 2 7 2 2 8 7 7 15 8 8 16 9 9 17 10 10 18 11 11 17 12 12 18 13 13 15 14 14 16 3 3 4 3 3 3 21 21 32 1 1 1 20 20 34 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 10 20 19 23 23 7 8 22 8 22 22 9 11 11 10 12 12 7 13 13 8 14 14 15 24 24 16 25 25 17 26 26 18 27 27 17 28 28 18 29 29 15 30 30 16 31 31 4 5 5 21 32 33 32 33 33 20 34 35 34 35 35 117.4611 115.4723 119.1124 117.0912 119.1292 110.5994 107.1284 107.5612 111.8299 109.3518 110.2648 121.336 120.9825 117.6794 121.2297 121.0012 117.7651 123.3859 113.642 122.9706 123.6101 113.689 122.7007 120.4642 119.3066 120.2278 120.5413 119.249 120.2078 117.9089 120.0117 122.0793 118.0871 119.8448 122.068 120.4596 119.7799 119.7603 120.3824 119.923 119.6945 120.5072 119.6924 119.7999 120.5211 119.7154 119.7633 123.2259 108.2241 128.3382 107.5817 102.5361 109.883 112.7722 112.6914 110.817 108.1686 108.4727 107.3806 112.0621 111.7905 108.805 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|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 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 10 10 9 9 20 20 19 19 19 19 19 19 23 23 23 6 6 23 23 5 5 8 8 22 22 5 5 7 7 22 22 6 6 11 11 6 6 9 9 6 6 12 12 6 6 10 10 2 2 7 7 2 2 8 8 7 7 24 24 8 8 25 25 9 9 26 26 10 10 27 27 11 11 28 28 12 12 29 29 3 3 3 32 32 32 33 33 33 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 20 20 20 20 20 9 9 10 10 19 19 20 20 20 6 6 6 6 6 6 19 19 19 19 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 7 13 8 14 4 5 21 32 33 7 8 22 7 8 22 3 4 3 4 9 11 9 11 9 11 10 12 10 12 10 12 2 13 2 13 15 24 15 24 2 14 2 14 16 25 16 25 17 26 17 26 18 27 18 27 17 28 17 28 18 29 18 29 15 30 15 30 16 31 16 31 13 30 13 30 14 31 14 31 1 34 35 1 34 35 1 34 35 6.8372 -172.735 -7.2205 172.6518 -13.5951 171.2984 -92.1246 148.7705 30.8946 79.8882 -158.0034 -39.4693 -75.7132 46.3952 164.9293 -169.7743 15.4455 -14.6725 170.5473 109.51 -69.9585 -9.7974 170.734 -132.219 48.3125 -111.8911 67.3717 9.4446 -171.2927 131.3431 -49.3942 2.1027 -178.3643 -178.4118 1.1211 178.5314 -1.032 -0.956 179.4807 -1.3653 178.7736 179.3489 -0.5122 -178.9224 0.5729 0.3652 179.8604 179.122 -0.7507 -0.4523 179.6751 -179.6346 0.2396 0.239 -179.8867 0.1603 -179.6659 179.7197 -0.1065 0.0394 179.9657 -179.451 0.4753 -0.3938 179.8334 179.4761 -0.2967 0.1867 -179.9743 -179.6846 0.1544 0.538 -179.6894 -179.6358 0.1368 -0.3249 179.8362 179.7487 -0.0902 57.7751 177.302 -60.2451 170.1062 -70.3669 52.086 -63.5028 56.0241 178.477 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|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|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-06 197 210 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 35 35 35 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= 12561 NPrTT= 64028 LenC2= 11067 LenP2D= 35442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 5.42D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00161 0.00345 0.00467 0.00985 0.01388 0.01503 0.01707 0.01795 0.01815 0.01879 0.02010 0.02011 0.02070 0.02074 0.02076 0.02077 0.02099 0.02102 0.02109 0.02110 0.02117 0.02119 0.02137 0.02142 0.04754 0.05210 0.05536 0.05640 0.05903 0.06483 0.06848 0.07084 0.11465 0.13971 0.14615 0.15523 0.15951 0.15987 0.15999 0.16000 0.16000 0.16002 0.16004 0.16014 0.16051 0.16434 0.20767 0.20968 0.21968 0.21999 0.22164 0.22490 0.22775 0.23018 0.24058 0.24467 0.24628 0.24934 0.25118 0.25570 0.26214 0.29930 0.30560 0.30869 0.31548 0.31772 0.32831 0.32975 0.33046 0.33133 0.33683 0.34022 0.34588 0.34749 0.34786 0.34964 0.35038 0.35042 0.35107 0.38751 0.40571 0.41265 0.41542 0.41649 0.43909 0.44153 0.44265 0.44899 0.45323 0.45429 0.45881 0.45946 0.46014 0.46529 0.46769 0.49035 0.52422 0.87916 RFO step: Lambda=-3.88666606D-09. 1 2 0.00085896 0.00000044 0.00000026 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 3.56565 2.67189 2.66680 2.68168 2.78661 2.37723 2.80559 2.59209 1.93067 2.88956 2.88432 2.09247 2.67305 2.67860 2.67461 2.67778 2.66879 2.67011 2.66223 2.07169 2.66217 2.07185 2.66022 2.06738 2.65949 2.06735 2.67966 2.06853 2.67980 2.06871 2.06971 2.06968 2.87526 2.09138 2.08686 2.08150 2.07813 2.06699 2.02128 2.12631 2.08286 2.06815 1.93904 1.93387 1.81247 1.95375 1.90438 1.91490 2.12682 2.09849 2.05782 2.12636 2.10053 2.05629 2.14396 2.01343 2.12579 2.14623 2.01293 2.12401 2.11522 2.07173 2.09622 2.11869 2.06759 2.09688 2.08178 2.07465 2.12676 2.08400 2.07279 2.12639 2.08966 2.09478 2.09874 2.08761 2.09695 2.09863 2.09608 2.08852 2.09858 2.09572 2.08871 2.09875 2.17203 1.90159 2.20943 1.91571 1.86011 1.90868 1.90288 1.95956 1.91425 1.94130 1.84891 1.84214 1.93746 1.95437 1.93472 0.02626 -3.11117 -0.02939 3.10782 -0.16552 2.99270 -2.03379 2.19114 0.12312 1.86380 -2.23594 -0.18113 -1.15984 1.02361 3.07841 -3.10243 0.05624 -0.07783 3.08084 2.10722 -1.02210 -0.06502 3.08885 -2.18797 0.96590 -2.11305 1.02496 0.06207 -3.08311 2.17895 -0.96622 0.02438 -3.12165 -3.12921 0.00795 3.12635 -0.01036 -0.00345 -3.14015 -0.01826 3.12800 3.12683 -0.01010 -3.13234 0.00217 0.00581 3.14033 3.13131 -0.00790 -0.00616 3.13781 -3.13054 0.00781 0.00673 -3.13811 -0.00271 3.14097 3.13392 -0.00558 0.00174 -3.13867 -3.13265 0.01012 -0.00027 -3.14009 3.13887 -0.00095 0.00117 3.13929 -3.13708 0.00104 0.00461 -3.13876 -3.13908 0.00074 -0.00531 3.13977 3.13510 -0.00301 1.20607 -3.02306 -0.85044 -3.04564 -0.99157 1.18105 -0.92074 1.13332 -2.97724 -0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 -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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00004 0.00003 0.00002 -0.00001 -0.00001 0.00000 -0.00001 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0.00022 0.00032 0.00027 0.00002 0.00004 -0.00002 0.00000 -0.00004 0.00001 0.00001 0.00006 -0.00008 -0.00007 -0.00003 -0.00002 0.00006 0.00007 0.00002 0.00002 0.00002 0.00003 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00006 -0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00007 -0.00011 -0.00010 -0.00007 -0.00011 -0.00010 -0.00008 -0.00011 -0.00010 -0.00002 -0.00001 0.00001 0.00001 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 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0.00071 -0.00023 -0.00025 0.00028 0.00026 -0.00018 -0.00015 -0.00020 -0.00018 -0.00020 -0.00017 0.00029 0.00023 0.00026 0.00019 0.00032 0.00025 -0.00003 0.00001 -0.00005 -0.00001 0.00000 0.00003 0.00002 0.00005 -0.00009 -0.00010 -0.00003 -0.00004 0.00009 0.00010 0.00003 0.00004 0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00004 -0.00005 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00003 0.00000 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00003 -0.00001 -0.00002 0.00000 -0.00003 -0.00003 -0.00007 -0.00001 -0.00001 -0.00005 -0.00002 -0.00002 -0.00005 3.56557 2.67185 2.66684 2.68171 2.78656 2.37722 2.80560 2.59208 1.93067 2.88953 2.88433 2.09247 2.67306 2.67859 2.67459 2.67777 2.66880 2.67010 2.66223 2.07169 2.66218 2.07185 2.66021 2.06738 2.65950 2.06735 2.67965 2.06853 2.67980 2.06871 2.06971 2.06968 2.87530 2.09138 2.08686 2.08151 2.07812 2.06698 2.02128 2.12634 2.08288 2.06814 1.93898 1.93392 1.81245 1.95375 1.90445 1.91486 2.12681 2.09850 2.05781 2.12636 2.10053 2.05629 2.14397 2.01344 2.12577 2.14621 2.01293 2.12404 2.11523 2.07172 2.09622 2.11868 2.06761 2.09687 2.08179 2.07463 2.12676 2.08398 2.07281 2.12639 2.08965 2.09478 2.09876 2.08762 2.09694 2.09862 2.09608 2.08852 2.09858 2.09572 2.08871 2.09874 2.17202 1.90156 2.20948 1.91573 1.86011 1.90869 1.90289 1.95950 1.91427 1.94128 1.84894 1.84216 1.93742 1.95441 1.93470 0.02648 -3.11098 -0.02955 3.10767 -0.16547 2.99273 -2.03398 2.19093 0.12289 1.86507 -2.23468 -0.17991 -1.15908 1.02435 3.07912 -3.10266 0.05599 -0.07755 3.08110 2.10704 -1.02225 -0.06522 3.08867 -2.18816 0.96573 -2.11275 1.02519 0.06232 -3.08291 2.17927 -0.96597 0.02435 -3.12164 -3.12926 0.00793 3.12635 -0.01033 -0.00343 -3.14010 -0.01835 3.12790 3.12680 -0.01014 -3.13225 0.00227 0.00584 3.14036 3.13134 -0.00786 -0.00616 3.13782 -3.13054 0.00781 0.00674 -3.13810 -0.00272 3.14095 3.13389 -0.00563 0.00175 -3.13868 -3.13266 0.01011 -0.00025 -3.14008 3.13888 -0.00095 0.00120 3.13930 -3.13705 0.00105 0.00460 -3.13876 -3.13908 0.00075 -0.00535 3.13976 3.13507 -0.00301 1.20604 -3.02309 -0.85050 -3.04564 -0.99159 1.18100 -0.92076 1.13330 -2.97730 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000003 0.003306 0.000859 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.974705e-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 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 20 20 20 21 21 21 9 10 19 20 19 6 19 23 7 8 22 9 11 10 12 13 14 15 24 16 25 17 26 18 27 17 28 18 29 30 31 21 32 33 34 35 1.8869 1.4139 1.4112 1.4191 1.4746 1.258 1.4847 1.3717 1.0217 1.5291 1.5263 1.1073 1.4145 1.4175 1.4153 1.417 1.4123 1.413 1.4088 1.0963 1.4088 1.0964 1.4077 1.094 1.4073 1.094 1.418 1.0946 1.4181 1.0947 1.0952 1.0952 1.5215 1.1067 1.1043 1.1015 1.0997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 9 19 6 6 19 5 5 5 7 7 8 6 6 9 6 6 10 2 2 7 2 2 8 7 7 15 8 8 16 9 9 17 10 10 18 11 11 17 12 12 18 13 13 15 14 14 16 3 3 4 3 3 3 21 21 32 1 1 1 20 20 34 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 10 20 19 23 23 7 8 22 8 22 22 9 11 11 10 12 12 7 13 13 8 14 14 15 24 24 16 25 25 17 26 26 18 27 27 17 28 28 18 29 29 15 30 30 16 31 31 4 5 5 21 32 33 32 33 33 20 34 35 34 35 35 118.4297 115.8105 121.8287 119.3392 118.496 111.0987 110.8027 103.8471 111.9419 109.113 109.7158 121.8579 120.2343 117.9042 121.8313 120.3516 117.8168 122.8398 115.3611 121.7987 122.97 115.3326 121.6969 121.1931 118.7016 120.1047 121.3922 118.4643 120.1422 119.2771 118.8685 121.8542 119.4042 118.7622 121.8333 119.7288 120.022 120.2492 119.6113 120.1461 120.2425 120.0964 119.6636 120.2399 120.0761 119.6741 120.2495 124.4482 108.9528 126.5913 109.7622 106.5763 109.3592 109.0271 112.2743 109.6782 111.2281 105.9349 105.5471 111.0081 111.9772 110.8516 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 10 10 9 9 20 20 19 19 19 19 19 19 23 23 23 6 6 23 23 5 5 8 8 22 22 5 5 7 7 22 22 6 6 11 11 6 6 9 9 6 6 12 12 6 6 10 10 2 2 7 7 2 2 8 8 7 7 24 24 8 8 25 25 9 9 26 26 10 10 27 27 11 11 28 28 12 12 29 29 3 3 3 32 32 32 33 33 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 20 20 20 20 9 9 10 10 19 19 20 20 20 6 6 6 6 6 6 19 19 19 19 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 7 13 8 14 4 5 21 32 33 7 8 22 7 8 22 3 4 3 4 9 11 9 11 9 11 10 12 10 12 10 12 2 13 2 13 15 24 15 24 2 14 2 14 16 25 16 25 17 26 17 26 18 27 18 27 17 28 17 28 18 29 18 29 15 30 15 30 16 31 16 31 13 30 13 30 14 31 14 31 1 34 35 1 34 35 1 34 1.5043 -178.2568 -1.6839 178.0648 -9.4838 171.4691 -116.5278 125.5428 7.0545 106.788 -128.1099 -10.3782 -66.4537 58.6484 176.3801 -177.7562 3.2224 -4.4595 176.5191 120.7348 -58.5619 -3.7254 176.9779 -125.3614 55.342 -121.0687 58.7261 3.5561 -176.649 124.8448 -55.3603 1.3968 -178.8571 -179.2907 0.4553 179.1266 -0.5934 -0.1975 -179.9174 -1.0461 179.2209 179.1541 -0.5789 -179.4698 0.1245 0.3331 179.9274 179.411 -0.4527 -0.3529 179.7834 -179.3668 0.4476 0.3854 -179.8002 -0.1555 179.9643 179.5605 -0.3197 0.0998 -179.8326 -179.4878 0.5798 -0.0153 -179.9141 179.8442 -0.0546 0.067 179.8682 -179.7415 0.0597 0.2643 -179.8376 -179.8558 0.0424 -0.3045 179.8955 179.6278 -0.1722 69.1025 -173.2085 -48.7264 -174.502 -56.8131 67.6691 -52.7545 64.9345 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 289.6290999999998 AuxInfo=1/0/N:15,16,17,18,11,12,13,14,21,20,7,8,9,10,6,19,1,5,4,3,2/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,16.3,19.1/rA:35ClOOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s2s7;s2s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s3s4s5;s3;s1s20;s6;s5;s11;s12;s13;s14;s15;s16;s17;s18;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.258428 0.000000 2.937256 5.925191 0.000000 2.970923 5.686458 2.299275 0.000000 3.825295 3.890889 2.257545 2.343277 0.000000 4.530075 2.957243 3.663967 2.907858 1.498327 0.000000 4.163271 2.461915 4.280887 3.484555 2.474049 1.510937 0.000000 5.905102 2.461941 4.653147 4.265420 2.418792 1.508158 2.500435 0.000000 5.143961 1.395987 5.341957 4.854700 3.488654 2.538592 1.400310 2.816094 0.000000 6.573047 1.391212 5.634740 5.417493 3.454165 2.536423 2.812505 1.402172 2.382320 0.000000 3.340264 3.709909 4.341894 3.212637 3.143916 2.538016 1.404763 3.814450 2.400366 4.211559 0.000000 6.812173 3.708983 5.048997 4.743286 3.052448 2.535644 3.815547 1.404577 4.215655 2.402886 5.031584 0.000000 5.459438 2.343204 6.267286 5.778138 4.684731 3.846131 2.463827 4.213880 1.403652 3.617827 2.817617 5.608116 0.000000 7.914151 2.340910 6.751387 6.686580 4.634648 3.843360 4.211595 2.463421 3.620454 1.404928 5.605008 2.816179 4.670301 0.000000 3.764275 4.155100 5.411386 4.447611 4.407915 3.819203 2.430005 4.923232 2.762655 5.008859 1.394636 6.232507 2.427975 6.334092 0.000000 8.099588 4.154337 6.248154 6.127514 4.317565 3.817118 4.923910 2.430667 5.013568 2.766704 6.231845 1.394507 6.337181 2.427737 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5.360981 2.506353 7.421225 4.362497 7.876921 0.000000 9.392406 5.314944 6.435298 6.108735 5.077513 4.728832 5.977087 3.452726 6.170926 3.906433 7.247552 2.175317 7.530179 3.440246 8.437885 1.094713 8.558490 2.184753 5.759179 7.576791 8.869814 4.910648 5.251479 7.424961 2.509095 7.879729 4.361968 9.398526 0.000000 7.177977 4.556989 7.695353 7.248880 6.146941 5.470340 3.941417 6.213571 3.426338 5.817873 3.438958 7.625025 2.169642 6.941313 2.185094 8.522483 1.095243 8.219724 6.929506 8.645679 8.547531 5.930563 6.210994 4.348511 8.136697 2.527245 6.935168 2.521029 9.591095 0.000000 10.619385 4.554757 7.933239 7.701653 6.143857 5.469119 6.213478 3.942895 5.819063 3.427875 7.625193 3.437995 6.941079 2.169397 8.521038 2.185254 8.219178 1.095227 7.202524 9.269682 10.362928 5.936378 6.118929 8.138914 4.348708 6.935924 2.526677 9.589485 2.521195 9.109690 0.000000 3.799136 8.315193 2.080977 3.548195 4.271541 5.620803 6.547480 6.463025 7.782029 7.715718 6.475145 6.309930 8.779475 8.665093 7.631086 7.426227 8.709121 8.534403 3.183096 1.106710 2.153553 5.588494 4.372334 5.701625 5.506198 9.734561 9.636225 7.845167 7.595379 9.636750 9.440490 0.000000 2.973864 7.794782 2.115094 2.276416 3.821911 4.905547 5.707637 6.023326 7.071780 7.319436 5.410879 6.065059 8.002996 8.430188 6.562990 7.352976 7.778851 8.441665 2.473890 1.104317 2.192788 4.609846 4.283495 4.475735 5.260833 9.036139 9.401506 6.677432 7.647561 8.694451 9.436820 1.807600 0.000000 2.432016 9.338198 3.413121 4.618067 5.491787 6.767636 7.229660 7.940401 8.485756 9.075917 6.676940 8.144839 9.168076 10.220645 7.506693 9.393030 8.726149 10.360138 4.406325 2.174843 1.101483 6.734551 5.561471 5.788110 7.462610 10.177133 11.098195 7.380836 9.733781 9.469373 11.344464 2.481914 2.581367 0.000000 2.425259 8.217682 2.647966 4.551829 4.589471 5.974467 6.350888 7.030483 7.449413 8.015177 5.960728 7.341299 8.112923 9.113725 6.757177 8.519550 7.799722 9.336942 3.867917 2.185573 1.099697 6.231407 4.361904 5.292182 6.835696 9.042376 9.915964 6.787526 8.949314 8.546934 10.296687 2.566258 3.109779 1.812434 0.000000 0.3995814 0.1828436 0.1322672 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= 240 240 240 240 240 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 12561 NPrTT= 64028 LenC2= 10868 LenP2D= 34576. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 5.83D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 239 239 239 239 239 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1357.02675409339 -1356.99822291561 0.028531177780 -1357.24241169147 -0.244188775864 -1357.21738462519 0.025027066279 -1357.34323136710 -0.125846741908 -1357.35387496169 -0.010643594585 -1357.35488569090 -0.001010729214 -1357.35506285934 -0.000177168435 -1357.35506995019 -0.000007090854 -1357.35526057993 -0.000190629736 -1357.35526029379 0.000000286132 -1357.35526098660 -0.000000692806 -1357.35526115708 -0.000000170476 -1357.35526118409 -0.000000027013 -1357.35526118497 -0.000000000881 -1357.35526118511 -0.000000000141 -1357.35526118512 -0.000000000004 -1357.35526119 17 1.352717222253e+03 -6.763774238831e+03 2.265472582275e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255379. IVT= 203120 IEndB= 203120 NGot= 939524096 MDV= 477803206 LenX= 477803206 LenY= 477742249 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.80519941e-01 -5.07147724e-01 -6.89715845e-01 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 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.018337549 0.035672757 0.001321351 -0.002768596 0.000758597 -0.003226106 -0.003727513 -0.011745890 -0.012830298 0.002972848 0.022035744 0.058875086 0.003669617 0.011277111 0.013565051 0.006834962 -0.006291950 0.008185193 -0.002040168 -0.001797635 0.004000790 -0.000341991 0.003304672 0.004234994 -0.006893886 0.006450677 -0.007430774 -0.008972785 -0.001740278 -0.005917526 0.007164499 -0.000088738 0.008329382 0.004502185 -0.001375565 0.004097910 0.001247505 -0.000114617 -0.000120382 0.000449420 -0.000812727 -0.000288228 0.006218869 0.008329287 0.003063160 0.000844396 -0.010976443 0.004379284 -0.002125872 0.011867339 -0.004254437 -0.009112663 -0.008166621 -0.003507534 -0.020812217 -0.035866692 -0.044925797 0.008401555 -0.009222614 0.000102906 0.029407887 -0.013775174 -0.012937500 0.002372600 -0.001473381 -0.014815007 0.002462469 -0.001126809 -0.000638168 -0.002661511 -0.000021502 -0.000599034 0.002350731 -0.000009927 0.001383513 -0.003341793 -0.000801840 -0.002132038 -0.001960303 0.002300609 -0.002070112 0.002435672 0.003144984 0.001354584 0.000112562 -0.004237538 0.001731871 -0.000817941 0.003395859 -0.001054383 -0.002468555 -0.002229124 -0.000725471 0.005364504 0.005708909 0.001369100 0.000888617 0.001306354 -0.003801190 -0.001429166 -0.002220011 0.000582627 0.000111611 -0.001457824 0.004697183 0.058875086 0.011133615 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1357.37799278426 -1357.37800759343 -0.000014809166 -1357.37800745702 0.000000136415 -1357.37800771349 -0.000000256476 -1357.37800772891 -0.000000015414 -1357.37800773064 -0.000000001734 -1357.37800773116 -0.000000000515 -1357.37800773128 -0.000000000120 -1357.37800773124 0.000000000031 -1357.37800773 9 1.351763167182e+03 -6.608958851122e+03 2.188484305047e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255379. IVT= 203120 IEndB= 203120 NGot= 939524096 MDV= 477803206 LenX= 477803206 LenY= 477742249 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= 30381 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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 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 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 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 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 -100.690880 -18.815602 -18.805867 -18.751156 -14.035619 -10.050067 -9.976426 -9.974267 -9.971582 -9.967294 -9.965822 -9.927134 -9.924286 -9.917061 -9.915403 -9.914181 -9.914055 -9.911756 -9.911470 -9.910821 -9.907771 -9.169492 -6.995397 -6.981636 -6.981297 -1.011348 -1.000352 -0.933128 -0.865557 -0.792516 -0.785117 -0.776168 -0.729201 -0.701970 -0.688328 -0.685644 -0.668045 -0.629516 -0.586198 -0.584730 -0.568401 -0.545775 -0.544154 -0.517656 -0.504945 -0.502976 -0.465526 -0.445965 -0.438142 -0.436217 -0.423392 -0.420160 -0.412446 -0.404024 -0.399672 -0.393077 -0.388361 -0.386831 -0.381766 -0.370177 -0.365908 -0.347337 -0.342816 -0.341429 -0.337619 -0.320614 -0.311104 -0.308207 -0.301999 -0.290772 -0.265364 -0.255886 -0.249303 -0.246182 -0.241056 -0.238649 -0.228280 -0.219763 -0.195033 -0.057757 -0.049585 -0.041100 -0.034256 -0.022149 -0.008294 0.044406 0.055435 0.078815 0.085068 0.086553 0.093594 0.094336 0.097461 0.109114 0.126090 0.127462 0.129625 0.135625 0.136623 0.140141 0.143498 0.153206 0.160999 0.170791 0.175995 0.187498 0.190462 0.193786 0.212052 0.213359 0.222477 0.224980 0.232455 0.248423 0.252221 0.257731 0.258972 0.263063 0.272035 0.277387 0.282131 0.283314 0.295062 0.297289 0.309668 0.310605 0.313502 0.322748 0.327900 0.330380 0.335738 0.342786 0.356338 0.358457 0.361186 0.361714 0.363894 0.368407 0.375272 0.382589 0.387560 0.398036 0.400989 0.407524 0.407688 0.414396 0.431524 0.433440 0.441587 0.454697 0.471976 0.474932 0.480802 0.485891 0.493552 0.504666 0.510656 0.531750 0.544438 0.554555 0.591395 0.599622 0.601252 0.611546 0.617725 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5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74383 1.22404 0.97397 1.01235 1.08300 0.92641 1.79974 1.78560 1.80200 0.22794 0.22908 0.22786 0.88059 0.70064 0.90859 0.91801 0.64953 0.96359 1.13229 0.85936 0.94399 0.91012 1.19599 0.98561 1.26427 0.37288 0.16881 0.44130 1.13237 0.85936 0.94723 0.89220 0.96379 1.28674 1.17275 0.16976 0.47621 0.39845 1.13252 0.85920 0.97247 0.85564 1.26993 1.08908 1.02606 0.43869 0.41026 0.23464 1.15913 0.83114 0.82297 0.70347 0.94664 1.18819 0.98554 0.09336 0.47808 0.14752 1.17428 0.81393 0.72189 0.69336 0.79952 0.88553 0.93562 0.01162 0.08041 0.19712 1.17430 0.81394 0.74715 0.38570 0.88620 0.90350 0.82467 -0.12023 -0.10676 0.14749 1.17430 0.81393 0.74582 0.39766 0.87759 0.91205 0.82632 -0.13641 -0.09203 0.15353 1.17441 0.81378 0.76862 0.36693 0.85758 0.83914 0.84589 0.10134 -0.03473 0.16980 1.17441 0.81379 0.76888 0.36526 0.93316 0.77320 0.83615 0.04057 0.02024 0.17536 1.17438 0.81401 0.75276 0.57276 0.91256 0.91363 0.78885 0.20372 -0.00042 0.22590 1.17438 0.81402 0.75256 0.56607 0.91488 0.90947 0.79013 0.18392 0.02636 0.22974 1.17434 0.81408 0.75006 0.54361 0.91677 0.90136 0.81314 0.17219 0.03680 0.23422 1.17434 0.81408 0.75015 0.54419 0.90633 0.91081 0.81358 0.18705 0.02455 0.23125 1.17439 0.81414 0.75196 0.53449 0.89021 0.92901 0.79333 0.07113 0.10559 0.19839 1.17439 0.81415 0.75180 0.53162 0.88257 0.93367 0.79682 0.02031 0.15142 0.20444 1.17442 0.81415 0.75584 0.54081 0.88406 0.93342 0.78468 0.01948 0.11700 0.19641 1.17442 0.81415 0.75585 0.54051 0.89778 0.92053 0.78393 0.08167 0.06165 0.18890 1.17452 0.81431 0.80225 0.13493 0.83912 0.78141 0.84864 0.06117 0.15292 0.08738 1.17439 0.81420 0.74669 0.59850 0.70915 0.92728 0.95698 0.04249 0.13046 0.14558 1.17446 0.81413 0.73705 0.75559 0.91556 0.72571 0.95049 0.17999 0.07495 0.21417 0.50504 0.20725 0.48758 0.18936 0.51332 0.22514 0.51472 0.23684 0.51152 0.22938 0.51139 0.22865 0.51528 0.25176 0.51550 0.25342 0.51543 0.25151 0.51537 0.25108 0.51121 0.26256 0.50207 0.22695 0.50789 0.23376 0.50803 0.21695 Mulliken charges: 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 Cl O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.056752 -0.274620 -0.298848 -0.288496 -0.356048 -0.313277 0.344038 0.327237 0.097234 0.098964 -0.358150 -0.361530 -0.356567 -0.356314 -0.262647 -0.261188 -0.220260 -0.219388 0.303337 -0.245705 -0.542087 0.287718 0.323064 0.261546 0.248440 0.259095 0.259967 0.232952 0.231084 0.233057 0.233550 0.226236 0.270979 0.258353 0.275024 0.00000 4.28437692e-01 -7.45226749e-01 -8.11721708e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0890 -1.8942 -2.0632 3.0051 -108.7234 -117.0002 -134.9449 -6.6483 -2.2592 -1.1498 11.4994 3.2227 -14.7221 -6.6483 -2.2592 -1.1498 11.2549 -33.4133 -35.1717 -79.0291 -71.6372 -41.3465 -37.8604 -10.1775 -4.3647 4.1756 -5485.7086 -3062.5981 -468.7802 -676.6386 -139.2729 -472.4806 57.6794 -195.4529 129.0214 -1627.5256 -1186.0233 -689.5304 45.5523 10.0135 -173.9290 0 -1357.3780077 5.296E-9 7.266E-6 8.5495187,2.3959746,-10.9454933,-4.9428647,-1.6796949,-0.854884 C01 [X(C16H14Cl1N1O3)] 0.4284377 -0.7452267 -0.8117217 @ 0.000003672 -0.000013606 0.000000015 0.000004807 0.000013124 -0.000005567 0.000026604 -0.000003992 0.000003532 0.000003232 -0.000003858 -0.000009310 0.000008622 0.000013990 -0.000004600 -0.000003329 0.000000450 -0.000000131 0.000007105 -0.000004946 -0.000001115 -0.000004174 0.000000501 0.000000178 -0.000012219 -0.000010750 -0.000002844 0.000005792 -0.000017902 0.000004224 -0.000006217 0.000000137 -0.000000546 0.000003923 0.000000438 -0.000001552 0.000000210 -0.000000216 0.000000239 -0.000000142 0.000002824 -0.000004755 -0.000004600 0.000000700 -0.000001102 0.000001104 -0.000000783 -0.000002925 -0.000001579 -0.000002341 0.000000743 0.000005508 -0.000004814 -0.000002489 -0.000015874 0.000008375 0.000018870 -0.000025535 -0.000009260 -0.000002033 -0.000005596 0.000034130 0.000005041 0.000000078 -0.000002649 0.000000128 0.000001858 -0.000001819 0.000002820 -0.000001838 -0.000000299 0.000000269 0.000001076 -0.000001822 -0.000000089 -0.000001752 -0.000003318 -0.000001608 0.000002657 -0.000004863 -0.000002823 -0.000003739 -0.000000786 0.000001959 0.000003367 -0.000001896 -0.000002735 -0.000004217 -0.000002278 -0.000000081 0.000004259 -0.000003677 -0.000003640 -0.000001172 0.000005368 0.000001023 0.000002206 0.000008862 0.000003837 0.000001901 0.000001760 0.000003805 0.000004004 0.000005214 0.000003262 289.6290999999998 AuxInfo=1/0/N:15,16,17,18,11,12,13,14,21,20,7,8,9,10,6,19,1,5,4,3,2/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,16.3,19.1/rA:35ClOOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s2s7;s2s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s3s4s5;s3;s1s20;s6;s5;s11;s12;s13;s14;s15;s16;s17;s18;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000233119 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H14ClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 289.6290999999998 0 1 AuxInfo=1/0/N:15,16,17,18,11,12,13,14,21,20,7,8,9,10,6,19,1,5,4,3,2/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,16.3,19.1/rA:35ClOOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s2s7;s2s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s3s4s5;s3;s1s20;s6;s5;s11;s12;s13;s14;s15;s16;s17;s18;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25905.inp" -scrdir="/scratch/" chk=000233119-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 000233119 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 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 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 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 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| 0.000150 0.000037 0.090799 0.021758 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.345362e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1711.3333383439 246 572 246 79 79 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 289.6290999999998 AuxInfo=1/0/N:15,16,17,18,11,12,13,14,21,20,7,8,9,10,6,19,1,5,4,3,2/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,16.3,19.1/rA:35ClOOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s2s7;s2s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s3s4s5;s3;s1s20;s6;s5;s11;s12;s13;s14;s15;s16;s17;s18;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.777701 0.000000 3.253613 6.282778 0.000000 3.879772 5.894564 2.369795 0.000000 4.481183 4.063719 2.271498 2.349722 0.000000 5.471950 2.990547 3.690129 2.916086 1.484656 0.000000 5.488999 2.483773 4.523786 3.852714 2.485305 1.529091 0.000000 6.863459 2.483671 4.631834 4.087866 2.478592 1.526314 2.532179 0.000000 6.700826 1.413902 5.717478 5.229006 3.599977 2.573367 1.414516 2.855342 0.000000 7.822641 1.411211 5.801392 5.397604 3.596534 2.571294 2.853493 1.415343 2.427033 0.000000 4.634723 3.748087 4.565089 3.810565 3.059753 2.555395 1.417454 3.857558 2.426252 4.268531 0.000000 7.459761 3.745834 4.784886 4.278491 3.054534 2.554080 3.858315 1.417017 4.269691 2.425471 5.084607 0.000000 7.155330 2.388339 6.719446 6.280696 4.777906 3.878188 2.469947 4.264969 1.412265 3.684340 2.822552 5.676722 0.000000 9.124455 2.386278 6.860986 6.555235 4.774137 3.875884 4.263798 2.470055 3.685272 1.412962 5.676332 2.819483 4.772214 0.000000 5.247899 4.220998 5.757874 5.142320 4.376134 3.858834 2.462186 4.991744 2.809450 5.095142 1.408794 6.312364 2.448356 6.443832 0.000000 8.808885 4.220435 6.014699 5.655164 4.372190 3.858391 4.993431 2.464185 5.097998 2.811738 6.313454 1.408762 6.445662 2.447839 7.447611 0.000000 6.515271 3.688041 6.732643 6.240411 5.087653 4.375115 2.846177 5.152610 2.433242 4.857627 2.444739 6.558180 1.407726 6.061468 1.418013 7.501407 0.000000 9.560896 3.686384 6.948935 6.659720 5.084067 4.373898 5.152858 2.847672 4.859361 2.435091 6.558566 2.443322 6.061981 1.407341 7.500357 1.418090 7.284533 0.000000 3.669766 5.349544 1.419085 1.257979 1.371673 2.496733 3.458753 3.606889 4.752709 4.857970 3.595739 3.882815 5.837834 6.006685 4.927610 5.237475 5.905671 6.160742 0.000000 2.820334 7.656237 1.474614 2.794597 3.624188 4.929446 5.703869 5.965884 6.985630 7.193804 5.488761 6.028961 7.907766 8.267893 6.606657 7.264216 7.738959 8.295482 2.451634 0.000000 1.886860 8.267479 2.450870 3.887161 4.464315 5.768493 6.210800 6.932232 7.436596 8.026093 5.730213 7.209008 8.141323 9.177826 6.601703 8.463054 7.768540 9.369232 3.480310 1.521525 0.000000 5.493350 3.786142 3.869026 2.386665 2.053577 1.107285 2.161706 2.167029 3.309588 3.311788 2.815170 2.824116 4.520470 4.523107 4.160593 4.168992 4.855453 4.861414 2.482978 4.878626 5.832140 0.000000 4.639087 4.076588 2.363708 3.231673 1.021666 2.175874 2.871047 2.809634 3.720744 3.677319 3.486776 3.391436 4.820845 4.757092 4.637088 4.534750 5.199356 5.110383 2.064580 3.824214 4.486328 2.987294 0.000000 3.770179 4.643381 3.955136 3.018372 2.896339 2.737633 2.168775 4.225384 3.417930 4.927946 1.096291 5.255869 3.918826 6.335512 2.176209 6.590856 3.440481 7.048784 2.995616 4.667725 4.908828 2.710176 3.478492 0.000000 7.006148 4.640125 4.208769 3.600146 2.887027 2.733738 4.224172 2.165844 4.927229 3.416013 5.253206 1.096373 6.334318 3.915826 6.587599 2.176651 7.046418 3.439812 3.338475 5.302211 6.603606 2.717802 3.376973 5.193759 0.000000 8.187519 2.566054 7.659715 7.295180 5.669349 4.736898 3.446785 4.846266 2.164081 3.974704 3.916146 6.214072 1.094013 4.801851 3.452255 6.785278 2.191833 6.178280 6.810315 8.900147 9.135261 5.420335 5.623782 5.012347 6.992105 0.000000 9.889546 2.562815 7.779607 7.522812 5.666257 4.734261 4.843918 3.446484 3.974189 2.163529 6.213014 3.913045 4.800313 1.093995 6.782503 3.451692 6.176659 2.191252 6.949674 9.209189 10.034476 5.421205 5.571940 6.992490 5.009297 4.579331 0.000000 5.001955 5.315451 6.129390 5.506207 5.080223 4.728700 3.450533 5.974888 3.904062 6.167871 2.173940 7.246142 3.440689 7.528185 1.094621 8.437523 2.184679 8.557217 5.401470 6.772487 6.576472 4.901630 5.360981 2.506352 7.421225 4.362497 7.876921 0.000000 9.392405 5.314944 6.435298 6.108735 5.077513 4.728831 5.977086 3.452726 6.170926 3.906434 7.247552 2.175318 7.530180 3.440246 8.437885 1.094714 8.558490 2.184753 5.759179 7.576791 8.869814 4.910648 5.251479 7.424960 2.509095 7.879730 4.361968 9.398526 0.000000 7.177977 4.556989 7.695352 7.248879 6.146941 5.470340 3.941417 6.213571 3.426338 5.817872 3.438958 7.625024 2.169641 6.941313 2.185094 8.522483 1.095243 8.219724 6.929506 8.645679 8.547531 5.930562 6.210994 4.348510 8.136697 2.527245 6.935168 2.521030 9.591095 0.000000 10.619385 4.554757 7.933238 7.701653 6.143856 5.469118 6.213477 3.942895 5.819063 3.427875 7.625193 3.437995 6.941079 2.169396 8.521038 2.185253 8.219178 1.095227 7.202523 9.269682 10.362928 5.936378 6.118928 8.138913 4.348707 6.935925 2.526677 9.589485 2.521196 9.109690 0.000000 3.799136 8.315193 2.080977 3.548195 4.271541 5.620802 6.547479 6.463024 7.782029 7.715719 6.475145 6.309930 8.779474 8.665093 7.631085 7.426227 8.709120 8.534403 3.183096 1.106709 2.153553 5.588494 4.372334 5.701625 5.506198 9.734561 9.636225 7.845166 7.595379 9.636749 9.440490 0.000000 2.973864 7.794783 2.115094 2.276416 3.821911 4.905547 5.707637 6.023326 7.071780 7.319436 5.410879 6.065059 8.002996 8.430188 6.562990 7.352976 7.778851 8.441665 2.473891 1.104316 2.192788 4.609846 4.283495 4.475736 5.260833 9.036140 9.401506 6.677431 7.647561 8.694451 9.436820 1.807599 0.000000 2.432016 9.338198 3.413122 4.618068 5.491787 6.767637 7.229660 7.940401 8.485757 9.075918 6.676940 8.144840 9.168077 10.220646 7.506693 9.393030 8.726149 10.360138 4.406326 2.174843 1.101483 6.734552 5.561471 5.788111 7.462610 10.177133 11.098196 7.380836 9.733781 9.469373 11.344464 2.481914 2.581367 0.000000 2.425259 8.217682 2.647966 4.551828 4.589470 5.974466 6.350888 7.030483 7.449413 8.015176 5.960727 7.341298 8.112922 9.113725 6.757177 8.519550 7.799721 9.336942 3.867917 2.185573 1.099697 6.231406 4.361904 5.292182 6.835696 9.042376 9.915964 6.787525 8.949314 8.546934 10.296687 2.566257 3.109778 1.812434 0.000000 C16H14ClNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 289.6290999999998 AuxInfo=1/0/N:15,16,17,18,11,12,13,14,21,20,7,8,9,10,6,19,1,5,4,3,2/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,16.3,19.1/rA:35ClOOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s2s7;s2s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s3s4s5;s3;s1s20;s6;s5;s11;s12;s13;s14;s15;s16;s17;s18;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3995814 0.1828436 0.1322672 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= 12561 NPrTT= 64028 LenC2= 10868 LenP2D= 34576. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 5.83D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 239 239 239 239 239 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1357.06129260562 -1356.98089656583 0.080396039790 -1357.25800539412 -0.277108828293 -1357.20886147284 0.049143921281 -1357.34990336992 -0.141041897077 -1357.37657113303 -0.026667763112 -1357.37784895931 -0.001277826283 -1357.37806231455 -0.000213355237 -1357.37807546058 -0.000013146032 -1357.37805341315 0.000022047429 -1357.37805294628 0.000000466873 -1357.37805383592 -0.000000889639 -1357.37805393143 -0.000000095512 -1357.37805396701 -0.000000035584 -1357.37805396807 -0.000000001056 -1357.37805396817 -0.000000000103 -1357.37805396822 -0.000000000045 -1357.37805397 17 1.351762828708e+03 -6.608957811641e+03 2.188483590622e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255783. IVT= 203524 IEndB= 203524 NGot= 939524096 MDV= 477802802 LenX= 477802802 LenY= 477741845 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= 30381 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469062777. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 4.60D+02 9.43D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 1.04D+02 2.29D+00. 105 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 4.88D-01 6.87D-02. 105 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 2.15D-04 1.38D-03. 85 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 5.55D-08 2.07D-05. 16 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 6.61D-12 2.05D-07. 3 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 1.65D-15 3.36D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 524 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.105 13.712 244.104 23.372 -4.040 110.191 405.301 10.470 444.406 77.693 -16.811 214.024 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3100.200S 2017-12-14T20:33:47.000+01:00 -100.69089 -18.81561 -18.80587 -18.75116 -14.03562 -10.05008 -9.97645 -9.97427 -9.97158 -9.96730 -9.96582 -9.92715 -9.92429 -9.91707 -9.91541 -9.91418 -9.91406 -9.91176 -9.91148 -9.91082 -9.90778 -9.16950 -6.99540 -6.98164 -6.98130 -1.01135 -1.00036 -0.93313 -0.86556 -0.79252 -0.78512 -0.77617 -0.72920 -0.70197 -0.68833 -0.68565 -0.66805 -0.62952 -0.58620 -0.58473 -0.56841 -0.54578 -0.54416 -0.51766 -0.50495 -0.50298 -0.46553 -0.44597 -0.43815 -0.43622 -0.42340 -0.42016 -0.41245 -0.40403 -0.39968 -0.39308 -0.38837 -0.38684 -0.38177 -0.37018 -0.36591 -0.34734 -0.34282 -0.34143 -0.33763 -0.32062 -0.31111 -0.30821 -0.30201 -0.29078 -0.26537 -0.25589 -0.24930 -0.24618 -0.24106 -0.23865 -0.22828 -0.21976 -0.19503 -0.05776 -0.04959 -0.04110 -0.03425 -0.02215 -0.00831 0.04440 0.05540 0.07881 0.08506 0.08654 0.09359 0.09433 0.09746 0.10910 0.12608 0.12745 0.12962 0.13562 0.13662 0.14014 0.14350 0.15321 0.16100 0.17078 0.17600 0.18749 0.19045 0.19378 0.21201 0.21332 0.22247 0.22498 0.23242 0.24842 0.25216 0.25768 0.25895 0.26303 0.27202 0.27737 0.28207 0.28329 0.29503 0.29729 0.30963 0.31059 0.31348 0.32275 0.32788 0.33037 0.33571 0.34271 0.35632 0.35846 0.36119 0.36168 0.36386 0.36837 0.37523 0.38254 0.38753 0.39802 0.40097 0.40753 0.40765 0.41435 0.43152 0.43339 0.44156 0.45470 0.47196 0.47491 0.48078 0.48588 0.49353 0.50465 0.51065 0.53175 0.54443 0.55456 0.59139 0.59961 0.60124 0.61155 0.61772 0.62265 0.62964 0.63516 0.64430 0.67736 0.68769 0.69553 0.70543 0.70769 0.73566 0.73881 0.75540 0.79596 0.80493 0.81336 0.82275 0.82787 0.84625 0.85840 0.87027 0.87245 0.88933 0.91874 0.91997 0.94460 0.94683 0.95626 0.96397 0.96636 0.98411 1.00771 1.01807 1.03668 1.05862 1.06408 1.07986 1.09994 1.12170 1.12335 1.13956 1.15245 1.16903 1.18737 1.19668 1.20744 1.24624 1.27039 1.29482 1.32547 1.44434 1.47336 1.48711 1.49669 1.66843 1.72072 1.77735 5.90099 5.91892 5.92806 8.65837 22.27826 22.37832 22.38425 22.45432 22.51997 22.54203 22.56353 22.57786 22.57916 22.62610 22.66514 22.67052 22.68166 22.72909 22.77822 22.78281 31.49634 41.50316 41.54173 41.55082 217.53105 1-A. Mulliken charges: 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 Cl O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.056810 -0.274471 -0.298826 -0.288491 -0.355888 -0.313289 0.344261 0.327226 0.096859 0.098733 -0.358034 -0.361396 -0.356493 -0.356328 -0.262678 -0.261155 -0.220282 -0.219392 0.303093 -0.245535 -0.542081 0.287713 0.323077 0.261531 0.248424 0.259067 0.259966 0.232970 0.231069 0.233081 0.233563 0.226230 0.270916 0.258351 0.275020 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O O O N C C C C C C C C C C C C C C C C -0.056810 -0.274471 -0.298826 -0.288491 -0.032811 -0.025576 0.344261 0.327226 0.096859 0.098733 -0.096504 -0.112972 -0.097426 -0.096362 -0.029708 -0.030086 0.012799 0.014171 0.303093 0.251611 -0.008710 0.00000 1.87187348e-01 -7.34091123e-01 -9.07827398e-01 2.34105437e+02 1.37124327e+01 2.44103885e+02 2.33715954e+01 -4.03960970e+00 1.10190839e+02 -6.6195 -3.9298 -0.0018 -0.0014 0.0004 2.9414 10.9317 19.9678 23.5569 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.9015 19.9224 23.5117 42.9790 64.3512 76.3417 113.4133 122.8751 163.0555 194.2747 223.1248 244.8500 255.8530 297.9095 304.5859 329.9400 370.4282 403.9332 405.3035 449.8950 460.3444 509.7091 520.5947 556.3081 571.9006 595.3775 596.6216 607.8357 620.5282 649.5618 668.1789 692.0178 712.2762 724.5560 753.5874 766.7261 767.8984 808.5616 830.4778 860.6142 867.5881 872.5134 892.1339 926.2705 950.9530 954.3616 975.8997 984.0558 985.7390 997.7874 1031.3434 1034.3106 1055.6900 1090.7135 1091.4623 1116.8162 1168.3735 1169.5648 1174.6790 1180.1385 1188.4435 1208.2055 1213.8030 1229.0562 1231.2924 1243.4020 1284.4939 1300.7691 1318.9754 1324.4861 1359.1983 1389.9386 1393.5114 1430.9863 1441.3457 1447.3015 1454.0052 1471.8410 1475.0153 1483.2659 1581.8618 1603.1598 1612.2867 1632.7924 1668.6132 3003.2272 3004.4855 3056.2372 3079.6148 3129.6342 3131.7918 3141.8753 3141.9884 3142.0960 3159.8571 3160.8431 3173.6246 3174.0432 3556.7892 8.4119 8.1754 5.0914 10.0834 10.6530 4.7117 3.9643 3.9314 6.3467 6.2563 4.7265 4.8108 5.1909 5.0075 4.2947 3.4228 6.6478 4.7167 3.7745 2.8974 3.1923 3.6335 3.9977 3.0407 4.4850 4.6800 1.9851 4.6191 3.7873 6.8610 6.1451 10.9504 4.3114 3.8729 3.4799 1.3306 1.3809 3.7579 4.8076 1.8220 1.4675 2.0544 5.5368 2.4405 1.5108 1.4049 3.0221 1.3319 1.3430 2.1541 2.2663 1.9984 2.8871 3.6018 2.2870 2.2022 1.0792 1.1492 2.5438 1.5896 1.6151 2.0727 2.6680 1.7666 1.1507 2.0982 1.4508 1.1813 1.3117 1.6204 1.2959 6.9109 10.4132 1.1020 2.4800 2.4628 1.1191 1.7904 2.5411 2.4957 6.6787 7.5532 6.8444 7.2674 9.5973 1.0611 1.0806 1.0594 1.1028 1.0871 1.0874 1.0894 1.1092 1.0902 1.0944 1.0944 1.0999 1.1000 1.0777 0.0004 0.0019 0.0017 0.0110 0.0260 0.0162 0.0300 0.0350 0.0994 0.1391 0.1386 0.1699 0.2002 0.2618 0.2348 0.2195 0.5374 0.4534 0.3653 0.3455 0.3986 0.5562 0.6384 0.5544 0.8643 0.9774 0.4163 1.0055 0.8592 1.7056 1.6165 3.0897 1.2888 1.1979 1.1644 0.4609 0.4797 1.4475 1.9536 0.7951 0.6508 0.9215 2.5964 1.2337 0.8050 0.7539 1.6958 0.7599 0.7689 1.2635 1.4203 1.2596 1.8957 2.5246 1.6052 1.6184 0.8680 0.9262 2.0681 1.3044 1.3441 1.7827 2.3160 1.5723 1.0279 1.9112 1.4103 1.1776 1.3445 1.6748 1.4106 7.8664 11.9139 1.3296 3.0356 3.0395 1.3940 2.2851 3.2573 3.2350 9.8464 11.4376 10.4827 11.4154 15.7438 5.6389 5.7471 5.8304 6.1621 6.2735 6.2838 6.3361 6.4516 6.3418 6.4382 6.4420 6.5271 6.5293 8.0329 1.3233 0.5540 0.8020 1.6392 4.6224 3.9078 0.1492 1.6660 0.8335 1.3605 2.2710 7.8567 0.0944 0.9355 0.9876 27.9155 0.4580 0.1235 6.0154 14.4497 4.4327 16.7952 0.0346 13.0943 13.5617 21.2074 33.3771 18.8031 37.2447 1.3860 3.2811 19.3394 5.6651 1.4743 22.5240 45.5518 126.4038 2.7848 3.0860 9.6527 1.1794 9.1044 37.4664 9.5457 30.5768 6.2954 75.7614 0.4654 0.3797 89.8891 0.4391 12.1599 3.4541 105.1584 51.9443 49.0436 3.8120 20.1164 12.3115 120.5030 139.6047 91.1939 7.7483 46.2717 3.3372 215.0195 0.3278 12.2752 67.9573 6.7551 1.6178 6.7906 0.8794 10.8147 123.5201 5.6117 25.5984 406.5278 144.6740 15.9167 47.7549 9.4169 25.8477 0.7178 301.6101 48.5741 1.3805 29.2780 3.7271 1.3319 0.1061 9.1449 13.5765 8.1358 18.7739 13.4362 25.4147 7.1319 32.3691 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.03 -0.05 0.32 -0.05 0.00 0.08 -0.01 0.04 -0.17 -0.02 -0.18 -0.13 0.01 0.06 -0.10 0.03 0.04 -0.06 0.01 0.04 -0.08 0.03 0.02 0.00 -0.04 0.02 -0.01 -0.01 0.00 0.07 0.02 0.05 -0.16 0.06 0.02 0.01 -0.07 0.01 -0.02 -0.02 -0.02 0.14 -0.01 0.05 -0.18 0.06 0.00 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