Gaussian 09 GINC-KIMIK2069 CBGUSER 000276270 EM64L-G09RevD.01 19-Mar-2018 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 341.1260999999998 0 1 AuxInfo=1/0/N:22,21,19,20,18,17,15,16,14,13,11,12,8,7,6,9,5,10,24,23,1,2,4,3/E:(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,24.1/rA:37ClClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s4s9;s5s10;s8;s6;s12s13;s7;s9;s8;s12;s15;s16s19;s17;s18s21;s3s4;s1s2s23;s11;s13;s14;s15;s16;s17;s18;s4;s19;s20;s21;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2723.inp" -scrdir="/scratch/" chk=000276270.chk nprocshared=4 mem=3GB #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 000276270 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 35 35 16 14 12 12 12 12 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 34.9688527 34.9688527 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 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 3 3 0 2 0 0 0 0 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 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 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 R38 R39 R40 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 23 24 24 24 23 10 23 32 6 8 11 7 13 9 15 12 17 10 16 11 25 14 18 14 26 27 19 28 20 29 21 30 22 31 20 33 34 22 35 36 24 37 1.752 1.7679 1.2096 1.4369 1.3998 1.0287 1.4023 1.4523 1.4348 1.4511 1.4399 1.4166 1.4273 1.4156 1.4258 1.4574 1.4248 1.369 1.1002 1.44 1.4253 1.3616 1.0923 1.0894 1.3762 1.0927 1.3769 1.0915 1.377 1.0942 1.377 1.0887 1.4174 1.0895 1.0889 1.4191 1.089 1.089 1.5432 1.12 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 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 A63 A64 A65 A66 10 10 23 6 6 8 5 5 7 6 6 9 5 5 12 7 7 10 4 4 9 5 5 10 8 8 14 6 6 14 12 12 13 7 7 19 9 9 20 8 8 21 12 12 22 15 15 20 16 16 19 17 17 22 18 18 21 3 3 4 1 1 1 2 2 23 4 4 4 5 5 5 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 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 23 32 32 8 11 11 7 13 13 9 15 15 12 17 17 10 16 16 9 11 11 10 25 25 14 18 18 14 26 26 13 27 27 19 28 28 20 29 29 21 30 30 22 31 31 20 33 33 19 34 34 22 35 35 21 36 36 4 24 24 2 23 37 23 37 37 125.256 115.092 119.4852 120.0176 119.6183 120.364 119.7045 119.2298 121.0656 120.303 121.1524 118.5444 119.2662 122.1061 118.6277 118.2764 119.1374 122.586 117.1448 122.0492 120.8024 121.2915 117.6272 121.0813 119.4342 119.702 120.8638 121.3274 118.1653 120.5073 120.7243 118.2042 121.0714 121.2798 118.6137 120.1065 121.1147 119.4975 119.3874 120.8434 118.8319 120.3246 120.3995 118.8994 120.7011 120.0318 120.7652 119.2029 119.8908 120.831 119.2781 120.2948 120.5958 119.1094 120.1326 120.7871 119.0803 124.9203 121.3939 113.5997 107.96 109.0008 109.1405 110.7564 108.9634 110.9555 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 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 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 23 23 32 32 10 10 32 32 8 8 11 11 6 6 11 11 6 6 8 8 5 5 13 13 5 5 7 7 6 6 15 15 6 6 9 9 5 5 17 17 5 5 12 12 7 7 16 16 7 7 10 10 4 4 9 9 8 8 18 18 8 8 14 14 6 6 26 26 7 7 28 28 9 9 29 29 8 8 30 30 12 12 31 31 15 15 33 33 17 17 35 35 3 3 3 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 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 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 10 10 10 10 23 23 23 23 6 6 6 6 8 8 8 8 11 11 11 11 7 7 7 7 13 13 13 13 9 9 9 9 15 15 15 15 12 12 12 12 17 17 17 17 10 10 10 10 16 16 16 16 11 11 11 11 14 14 14 14 18 18 18 18 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 22 22 22 22 24 24 24 24 24 24 9 11 9 11 3 24 3 24 7 13 7 13 12 17 12 17 10 25 10 25 9 15 9 15 14 26 14 26 10 16 10 16 19 28 19 28 14 18 14 18 21 30 21 30 4 11 4 11 20 29 20 29 5 25 5 25 13 27 13 27 22 31 22 31 12 27 12 27 20 33 20 33 19 34 19 34 22 35 22 35 21 36 21 36 16 34 16 34 18 36 18 36 1 2 37 1 2 37 -176.3185 4.3776 -1.0607 179.6354 -2.0821 -178.7343 -177.1479 6.1999 -179.6585 0.2527 0.4706 -179.6182 -0.2545 179.6933 179.6155 -0.4368 -0.1552 179.933 179.9744 0.0626 -0.2025 179.656 179.888 -0.2535 -0.0861 179.9125 179.8239 -0.1775 -0.3654 179.5001 179.7725 -0.362 -179.6709 0.2651 0.1901 -179.874 0.0879 -179.9525 -179.8616 0.0979 179.978 -0.1087 -0.074 179.8394 -178.6263 0.6868 1.5131 -179.1738 0.286 -179.4843 -179.8545 0.3752 178.8463 -1.2449 -0.4326 179.4762 0.0788 -179.9678 -179.8803 0.0731 -0.054 179.9745 179.9049 -0.0666 -0.082 179.9659 179.9195 -0.0326 0.0702 179.9811 -179.8648 0.0461 -0.0251 -179.9399 179.7454 -0.1693 0.0045 179.9647 -179.9076 0.0526 -0.0165 -179.983 179.9544 -0.012 -0.1547 179.7614 179.933 -0.1509 0.0417 -179.9913 -179.9191 0.0478 14.0126 132.6498 -106.2004 -169.2031 -50.5659 70.584 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|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-06 214 222 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 37 37 37 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= 15931 NPrTT= 80741 LenC2= 13269 LenP2D= 41607. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 7.23D-05 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00184 0.00243 0.01402 0.01454 0.01514 0.01568 0.01616 0.01649 0.01682 0.01690 0.01714 0.01721 0.01737 0.01756 0.01934 0.01956 0.01959 0.01969 0.02000 0.02017 0.02029 0.02055 0.02072 0.02107 0.02116 0.02155 0.02161 0.02216 0.02239 0.02247 0.02287 0.03370 0.07569 0.09912 0.13551 0.15766 0.15987 0.16000 0.16000 0.16000 0.16000 0.16003 0.16008 0.16046 0.16056 0.16183 0.16371 0.18713 0.21933 0.22001 0.22413 0.22571 0.22611 0.22799 0.23321 0.23823 0.24289 0.24532 0.24787 0.24899 0.24982 0.25059 0.25506 0.26184 0.27111 0.28508 0.31712 0.33649 0.34385 0.34519 0.34600 0.34640 0.34873 0.34891 0.34924 0.34937 0.34950 0.34969 0.35025 0.36943 0.37217 0.37986 0.38538 0.38650 0.39177 0.39491 0.39665 0.39886 0.40947 0.41582 0.42024 0.42180 0.42559 0.42943 0.43575 0.44389 0.47602 0.47833 0.47943 0.49167 0.49216 0.50260 0.51108 0.58468 0.95004 RFO step: Lambda=-5.55756485D-08. 1 2 0.00059408 0.00000062 0.00000023 0.00000009 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 R38 R39 R40 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 A63 A64 A65 A66 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 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 3.54182 3.56879 2.39655 2.68976 2.60097 1.93404 2.70685 2.76564 2.71058 2.76400 2.72392 2.73071 2.70520 2.72769 2.70503 2.75197 2.70604 2.62961 2.05774 2.71994 2.70286 2.61732 2.06531 2.07186 2.64278 2.06527 2.64229 2.07148 2.64662 2.06664 2.64184 2.07201 2.68775 2.06929 2.06905 2.69490 2.07001 2.06988 2.90249 2.06998 2.24370 2.03544 2.00349 2.09714 2.08458 2.10146 2.08331 2.07356 2.12631 2.10050 2.12481 2.05788 2.07870 2.14764 2.05685 2.06222 2.07859 2.14237 2.05492 2.11748 2.11078 2.12496 2.10174 2.05648 2.07990 2.09425 2.10904 2.12102 2.09371 2.06845 2.11606 2.06945 2.09768 2.12855 2.08975 2.06489 2.12020 2.11913 2.04385 2.11639 2.10004 2.06675 2.10855 2.07226 2.10238 2.09297 2.09572 2.09450 2.08818 2.09607 2.09894 2.10407 2.08893 2.09018 2.08626 2.10271 2.09422 2.21932 2.04855 2.01478 1.91373 1.91906 1.86177 1.97512 1.86450 1.92560 3.11417 -0.03110 0.01084 -3.13444 -0.01785 3.08730 3.08607 -0.09197 3.13813 -0.00183 -0.00430 3.13893 0.00213 -3.13824 -3.13862 0.00420 0.00418 -3.14042 -3.13826 0.00033 -0.00022 -3.14047 3.13969 -0.00056 0.00009 3.14104 -3.13983 0.00112 0.00484 -3.13574 -3.13804 0.00456 3.13766 -0.00404 -0.00262 3.13886 -0.00070 3.14150 3.13972 -0.00126 3.14147 0.00101 0.00109 -3.13937 3.13282 -0.00510 -0.00982 3.13544 -0.00349 3.13671 3.13917 -0.00382 -3.13717 0.00735 0.00062 -3.13805 -0.00103 3.14140 3.13995 -0.00081 0.00070 -3.14106 -3.14027 0.00116 0.00136 -3.14108 -3.13959 0.00115 -0.00058 -3.14130 3.14113 0.00041 0.00026 3.14152 -3.14000 0.00126 -0.00035 3.14134 3.14013 -0.00137 0.00006 3.14156 -3.14136 0.00014 0.00180 -3.13946 -3.14067 0.00126 -0.00025 3.14144 3.14125 -0.00025 1.65705 -2.47960 -0.39172 -1.45183 0.69470 2.78258 -0.00005 -0.00001 -0.00008 -0.00001 0.00007 0.00001 0.00002 0.00001 -0.00002 -0.00004 -0.00004 0.00001 -0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00004 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00004 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00027 0.00007 -0.00001 0.00005 0.00013 0.00002 0.00000 0.00000 -0.00004 -0.00003 -0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00003 0.00002 0.00006 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00005 0.00002 0.00010 -0.00009 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00004 0.00005 -0.00001 -0.00004 0.00003 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00002 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0.00002 -0.00004 0.00007 0.00000 -0.00143 -0.00135 -0.00146 -0.00136 -0.00128 -0.00139 -0.00005 -0.00005 -0.00008 -0.00008 0.00002 0.00001 0.00003 0.00004 -0.00001 -0.00008 -0.00006 0.00001 -0.00005 0.00004 0.00000 -0.00004 -0.00004 0.00003 0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00013 0.00000 -0.00004 0.00005 -0.00002 -0.00004 -0.00004 0.00008 0.00001 0.00003 -0.00005 0.00002 -0.00004 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00002 0.00003 0.00005 -0.00007 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00005 -0.00001 -0.00002 0.00003 -0.00001 -0.00003 0.00004 0.00002 0.00002 -0.00004 0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00004 0.00000 -0.00004 0.00004 -0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00002 -0.00003 0.00005 -0.00002 0.00002 -0.00003 0.00003 0.00000 0.00001 -0.00002 0.00036 0.00035 0.00052 0.00051 -0.00034 -0.00047 -0.00050 -0.00063 -0.00007 0.00000 0.00007 0.00014 -0.00007 -0.00003 -0.00021 -0.00017 -0.00010 0.00003 0.00004 0.00018 0.00004 0.00015 -0.00004 0.00008 0.00005 0.00005 0.00012 0.00013 -0.00011 -0.00015 -0.00022 -0.00026 0.00008 0.00005 0.00019 0.00016 0.00010 0.00006 0.00006 0.00002 -0.00004 -0.00012 0.00000 -0.00008 0.00006 0.00007 0.00011 0.00012 0.00015 0.00022 0.00010 0.00018 0.00004 -0.00009 0.00003 -0.00010 -0.00005 -0.00005 -0.00001 -0.00001 0.00000 -0.00002 -0.00005 -0.00006 -0.00002 -0.00002 -0.00003 -0.00003 0.00000 -0.00007 0.00003 -0.00004 0.00005 -0.00003 -0.00002 -0.00010 -0.00003 0.00000 0.00005 0.00008 -0.00003 -0.00005 -0.00001 -0.00003 -0.00012 -0.00004 -0.00005 0.00003 0.00005 0.00007 0.00002 0.00003 0.00053 0.00053 0.00053 0.00065 0.00065 0.00065 -0.00033 0.00002 -0.00009 -0.00003 0.00015 0.00003 0.00004 0.00003 -0.00006 -0.00011 -0.00009 0.00002 -0.00006 0.00003 -0.00002 0.00000 -0.00002 0.00009 0.00000 -0.00003 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00004 -0.00001 -0.00001 -0.00008 0.00002 0.00007 -0.00004 -0.00004 -0.00004 -0.00004 0.00008 0.00002 0.00003 -0.00005 0.00003 -0.00007 0.00003 0.00001 0.00002 -0.00003 -0.00001 -0.00004 0.00004 0.00003 0.00002 -0.00006 0.00005 0.00005 -0.00010 -0.00002 0.00000 0.00002 0.00001 0.00002 -0.00003 0.00001 0.00005 -0.00006 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00002 0.00002 0.00004 -0.00006 0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00004 0.00000 -0.00003 0.00002 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 -0.00011 0.00018 -0.00007 0.00010 -0.00008 0.00005 0.00000 -0.00011 0.00005 0.00145 0.00161 0.00186 0.00202 -0.00070 -0.00091 -0.00111 -0.00132 0.00020 0.00027 0.00036 0.00042 -0.00028 -0.00035 -0.00044 -0.00051 -0.00044 -0.00048 -0.00028 -0.00033 0.00012 0.00005 0.00006 -0.00001 -0.00007 -0.00009 -0.00001 -0.00003 -0.00053 -0.00044 -0.00047 -0.00038 0.00024 0.00019 0.00017 0.00012 0.00011 0.00004 0.00017 0.00011 -0.00002 -0.00017 -0.00009 -0.00024 0.00063 0.00047 0.00054 0.00038 0.00032 0.00065 0.00042 0.00074 -0.00015 -0.00011 0.00001 0.00006 0.00009 0.00003 0.00015 0.00010 -0.00004 -0.00003 -0.00011 -0.00009 -0.00011 -0.00006 -0.00008 -0.00003 0.00011 -0.00001 0.00016 0.00004 -0.00004 0.00000 -0.00035 -0.00031 0.00000 -0.00002 0.00015 0.00013 -0.00005 0.00000 -0.00006 -0.00002 -0.00018 -0.00022 -0.00006 -0.00010 0.00007 0.00002 0.00008 0.00004 -0.00090 -0.00082 -0.00094 -0.00071 -0.00064 -0.00075 3.54149 3.56881 2.39646 2.68973 2.60112 1.93408 2.70688 2.76568 2.71052 2.76389 2.72383 2.73074 2.70513 2.72773 2.70500 2.75196 2.70602 2.62970 2.05774 2.71991 2.70284 2.61733 2.06533 2.07185 2.64278 2.06529 2.64230 2.07147 2.64663 2.06663 2.64183 2.07200 2.68771 2.06928 2.06904 2.69485 2.07000 2.06986 2.90241 2.07000 2.24376 2.03540 2.00345 2.09710 2.08454 2.10155 2.08333 2.07359 2.12626 2.10053 2.12474 2.05791 2.07871 2.14766 2.05682 2.06222 2.07855 2.14242 2.05496 2.11750 2.11072 2.12501 2.10179 2.05638 2.07988 2.09425 2.10906 2.12103 2.09373 2.06842 2.11607 2.06950 2.09762 2.12855 2.08974 2.06490 2.12022 2.11910 2.04387 2.11641 2.10008 2.06669 2.10855 2.07225 2.10239 2.09296 2.09569 2.09453 2.08818 2.09604 2.09896 2.10408 2.08891 2.09020 2.08626 2.10271 2.09422 2.21921 2.04873 2.01471 1.91383 1.91898 1.86182 1.97512 1.86439 1.92565 3.11562 -0.02949 0.01270 -3.13242 -0.01855 3.08639 3.08496 -0.09328 3.13834 -0.00156 -0.00394 3.13935 0.00184 -3.13859 -3.13906 0.00369 0.00374 -3.14090 -3.13854 0.00001 -0.00009 -3.14041 3.13975 -0.00057 0.00002 3.14094 -3.13983 0.00109 0.00431 -3.13618 -3.13851 0.00418 3.13790 -0.00386 -0.00245 3.13898 -0.00060 3.14154 3.13990 -0.00115 3.14145 0.00084 0.00100 -3.13961 3.13346 -0.00462 -0.00928 3.13582 -0.00317 3.13736 3.13958 -0.00308 -3.13732 0.00724 0.00063 -3.13799 -0.00094 3.14143 3.14010 -0.00071 0.00066 -3.14108 -3.14037 0.00106 0.00125 -3.14113 -3.13968 0.00112 -0.00046 -3.14130 3.14129 0.00045 0.00022 3.14152 -3.14035 0.00095 -0.00035 3.14132 3.14028 -0.00123 0.00002 3.14156 -3.14142 0.00012 0.00162 -3.13967 -3.14073 0.00116 -0.00018 3.14146 3.14133 -0.00021 1.65616 -2.48042 -0.39266 -1.45254 0.69407 2.78183 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000013 0.005260 0.000594 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.472032e-08 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 R38 R39 R40 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 23 24 24 24 23 10 23 32 6 8 11 7 13 9 15 12 17 10 16 11 25 14 18 14 26 27 19 28 20 29 21 30 22 31 20 33 34 22 35 36 24 37 1.8742 1.8885 1.2682 1.4234 1.3764 1.0235 1.4324 1.4635 1.4344 1.4626 1.4414 1.445 1.4315 1.4434 1.4314 1.4563 1.432 1.3915 1.0889 1.4393 1.4303 1.385 1.0929 1.0964 1.3985 1.0929 1.3982 1.0962 1.4005 1.0936 1.398 1.0965 1.4223 1.095 1.0949 1.4261 1.0954 1.0953 1.5359 1.0954 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A63 A64 A65 A66 10 10 23 6 6 8 5 5 7 6 6 9 5 5 12 7 7 10 4 4 9 5 5 10 8 8 14 6 6 14 12 12 13 7 7 19 9 9 20 8 8 21 12 12 22 15 15 20 16 16 19 17 17 22 18 18 21 3 3 4 1 1 1 2 2 23 4 4 4 5 5 5 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 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 23 32 32 8 11 11 7 13 13 9 15 15 12 17 17 10 16 16 9 11 11 10 25 25 14 18 18 14 26 26 13 27 27 19 28 28 20 29 29 21 30 30 22 31 31 20 33 33 19 34 34 22 35 35 21 36 36 4 24 24 2 23 37 23 37 37 128.5545 116.6219 114.7913 120.1573 119.4377 120.4049 119.3651 118.8063 121.8286 120.3497 121.7426 117.9077 119.1006 123.0508 117.8486 118.1567 119.0944 122.7489 117.7385 121.3225 120.9386 121.7511 120.4209 117.8277 119.1692 119.9915 120.8392 121.5253 119.961 118.5137 121.2411 118.5706 120.1883 121.9568 119.7339 118.3093 121.4788 121.4173 117.1039 121.2605 120.3237 118.4158 120.8108 118.7317 120.4576 119.9182 120.076 120.0057 119.6437 120.0959 120.2604 120.5546 119.6871 119.7582 119.534 120.4763 119.9897 127.1577 117.3731 115.4383 109.6486 109.9541 106.6713 113.1663 106.8281 110.329 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 23 23 32 32 10 10 32 32 8 8 11 11 6 6 11 11 6 6 8 8 5 5 13 13 5 5 7 7 6 6 15 15 6 6 9 9 5 5 17 17 5 5 12 12 7 7 16 16 7 7 10 10 4 4 9 9 8 8 18 18 8 8 14 14 6 6 26 26 7 7 28 28 9 9 29 29 8 8 30 30 12 12 31 31 15 15 33 33 17 17 35 35 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 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 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 10 10 10 10 23 23 23 23 6 6 6 6 8 8 8 8 11 11 11 11 7 7 7 7 13 13 13 13 9 9 9 9 15 15 15 15 12 12 12 12 17 17 17 17 10 10 10 10 16 16 16 16 11 11 11 11 14 14 14 14 18 18 18 18 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 22 22 22 22 24 24 24 24 24 9 11 9 11 3 24 3 24 7 13 7 13 12 17 12 17 10 25 10 25 9 15 9 15 14 26 14 26 10 16 10 16 19 28 19 28 14 18 14 18 21 30 21 30 4 11 4 11 20 29 20 29 5 25 5 25 13 27 13 27 22 31 22 31 12 27 12 27 20 33 20 33 19 34 19 34 22 35 22 35 21 36 21 36 16 34 16 34 18 36 18 36 1 2 37 1 2 178.4291 -1.782 0.6208 -179.5903 -1.0226 176.8891 176.8191 -5.2692 179.8018 -0.1046 -0.2464 179.8472 0.1218 -179.8078 -179.8295 0.2409 0.2392 -179.9326 -179.8091 0.019 -0.0124 -179.9355 179.8911 -0.032 0.0052 179.9681 -179.8988 0.064 0.2773 -179.6647 -179.7967 0.2613 179.7748 -0.2315 -0.1501 179.8436 -0.0404 179.9947 179.8929 -0.072 179.9928 0.0579 0.0624 -179.8725 179.4976 -0.2921 -0.5626 179.6477 -0.1997 179.7205 179.861 -0.2187 -179.7466 0.421 0.0356 -179.7968 -0.0589 179.9887 179.9057 -0.0467 0.0403 -179.9693 -179.924 0.0663 0.0779 -179.9705 -179.8855 0.0661 -0.033 -179.983 179.9733 0.0233 0.0149 179.9957 -179.9086 0.0722 -0.0199 179.9855 179.9162 -0.0783 0.0037 179.9983 -179.9864 0.0081 0.1031 -179.8776 -179.9469 0.0724 -0.0143 179.9911 179.9802 -0.0143 94.9421 -142.0704 -22.4441 -83.1838 39.8036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 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8.710209 9.738555 2.188885 1.094893 10.054952 10.525793 6.240713 6.663373 6.821445 6.077922 8.409948 4.323500 2.446869 8.569996 10.308546 4.264930 2.521652 0.000000 8.827961 9.516572 5.697560 7.056375 4.705749 5.953255 7.202956 3.456229 7.400983 6.386038 5.015079 3.929002 6.197220 5.368321 8.471691 8.788441 2.163565 3.430298 9.677059 9.820707 1.095402 2.187304 6.756556 8.092165 4.412255 7.264157 5.973798 8.626107 9.191766 2.463484 4.344627 8.073660 10.624985 10.854129 0.000000 10.838526 11.397079 7.788431 8.659572 5.426639 6.246392 7.686703 3.963592 8.321758 7.668977 6.298696 3.454671 5.893276 4.662833 8.689397 9.753260 3.443123 2.169663 10.041225 10.525546 2.189747 1.095332 8.676692 10.128997 6.074931 6.793691 4.805254 8.523169 10.386927 4.329554 2.509331 9.622203 10.828758 11.613717 2.517268 0.000000 2.427061 2.442160 2.536327 3.358426 6.556185 7.433547 7.111111 7.333225 5.813473 4.660567 5.127513 8.763946 8.840532 9.408665 8.274777 5.983401 6.978469 9.685858 8.377317 7.326094 8.100890 9.404191 2.174386 1.095386 4.591788 9.596505 10.503930 9.255912 5.268459 5.976200 10.749397 3.529880 9.406803 7.694065 8.100193 10.289500 0.000000 0.2893974 0.1253777 0.0919080 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= 266 266 266 267 267 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 15931 NPrTT= 80741 LenC2= 13265 LenP2D= 41418. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 7.90D-05 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 266 267 267 267 267 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1818.34959540996 -1818.15159851946 0.197996890502 -1818.52178628307 -0.370187763606 -1818.53468119107 -0.012894908003 -1818.64618189775 -0.111500706675 -1818.68807004959 -0.041888151841 -1818.69029689170 -0.002226842113 -1818.69108243910 -0.000785547403 -1818.69115882589 -0.000076386791 -1818.69116616402 -0.000007338121 -1818.69117038998 -0.000004225963 -1818.69136206932 -0.000191679337 -1818.69138352737 -0.000021458050 -1818.69138210309 0.000001424272 -1818.69138370268 -0.000001599590 -1818.69138371571 -0.000000013031 -1818.69138371654 -0.000000000825 -1818.69138371658 -0.000000000035 -1818.69138371660 -0.000000000025 -1818.69138371653 0.000000000070 -1818.69138372 20 1.812793942731e+03 -8.522499315883e+03 2.768025486515e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260580 IEndB= 260580 NGot= 402653184 MDV= 402489051 LenX= 402489051 LenY= 402409086 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.04424676e-02 1.41393323e+00 4.47451487e-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 36 37 17 17 8 7 6 6 6 6 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 0.007834586 -0.047383546 0.000950204 0.027952423 0.035425682 -0.027409506 -0.047648490 -0.053471558 -0.002472715 -0.004570360 0.001493428 -0.001397713 0.005335091 -0.011383683 0.000452222 -0.005811522 0.015042338 -0.000851754 -0.011603028 0.005633293 -0.000671804 0.012465242 -0.005651460 0.000671723 0.009898116 -0.010009197 0.000894196 0.022665499 0.005707558 0.002209702 -0.018653358 -0.018714810 0.000059746 -0.013129889 0.008182519 -0.000784990 0.015370866 0.012807326 0.000036860 -0.013680764 -0.011353926 -0.000030007 -0.013493415 -0.007322650 -0.000114322 0.002695973 -0.015293028 0.001100139 0.015725409 0.006121571 0.000385602 -0.001345480 0.012554483 -0.000526093 0.008577903 0.011832177 -0.000233963 0.003869523 0.013834433 -0.000528829 -0.008463372 -0.011306675 0.000108080 -0.004171160 -0.014064668 0.000402467 0.034893982 0.061078313 0.006615030 -0.015359258 0.010033434 0.034190210 0.005069817 0.011147348 -0.000092188 -0.004186371 -0.000846921 -0.000079941 -0.004079700 0.002216580 -0.000252790 0.002286682 0.002681866 -0.000104576 0.004361641 0.003398136 -0.000263970 -0.002860717 -0.002891470 -0.000020228 -0.004510372 0.002330389 -0.000268885 -0.001860120 -0.009102663 -0.000696930 -0.001022794 0.003729020 -0.000215493 0.004001497 0.001666101 -0.000007313 0.001153269 -0.004208228 0.000177394 -0.004135059 -0.002042950 -0.000081556 -0.003572290 -0.001868560 -0.011148009 0.061078313 0.014163201 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1818.71980575254 -1818.71983589158 -0.000030139034 -1818.71983527865 0.000000612924 -1818.71983603608 -0.000000757423 -1818.71983611952 -0.000000083442 -1818.71983612998 -0.000000010466 -1818.71983613038 -0.000000000397 -1818.71983613043 -0.000000000051 -1818.71983613045 -0.000000000023 -1818.71983613 9 1.811626249947e+03 -8.478253065481e+03 2.746477225500e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260580 IEndB= 260580 NGot= 402653184 MDV= 402489051 LenX= 402489051 LenY= 402409086 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 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 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 V V V V V V V V V V V V V V V V V V V V V V V V -100.729694 -100.723703 -18.773765 -14.070408 -10.041487 -10.038673 -9.970378 -9.938384 -9.934341 -9.928493 -9.927905 -9.926131 -9.924096 -9.922050 -9.921580 -9.919927 -9.918971 -9.913337 -9.912927 -9.911414 -9.911225 -9.910746 -9.910602 -9.908935 -9.208297 -9.202193 -7.034118 -7.028600 -7.020442 -7.020235 -7.014263 -7.013629 -0.985984 -0.895871 -0.832347 -0.814254 -0.794146 -0.765164 -0.761868 -0.743663 -0.712832 -0.707242 -0.682104 -0.668632 -0.665453 -0.644073 -0.603211 -0.586419 -0.578383 -0.557492 -0.554235 -0.535440 -0.517900 -0.493625 -0.474756 -0.466582 -0.464526 -0.456120 -0.441752 -0.429341 -0.424381 -0.421714 -0.404866 -0.400164 -0.398188 -0.391489 -0.383799 -0.381027 -0.375983 -0.370101 -0.367457 -0.361441 -0.346818 -0.344169 -0.326360 -0.315957 -0.315376 -0.307837 -0.304467 -0.301855 -0.297709 -0.292209 -0.286562 -0.280093 -0.273776 -0.256015 -0.248060 -0.236955 -0.223925 -0.213250 -0.189936 -0.103383 -0.081310 -0.078204 -0.071241 -0.062407 -0.023958 -0.021606 0.004856 0.037790 0.040125 0.046004 0.081742 0.088555 0.097808 0.099800 0.107303 0.114731 0.120863 0.121081 0.127279 0.132170 0.137051 0.151855 0.158860 0.159811 0.173907 0.184442 0.192365 0.198044 0.205780 0.209287 0.209892 0.213759 0.223253 0.228952 0.235389 0.241279 0.248327 0.255535 0.260847 0.266932 0.268661 0.273126 0.280037 0.284460 0.286360 0.291394 0.304577 0.305443 0.310748 0.318661 0.319634 0.324563 0.328290 0.332153 0.334361 0.338199 0.347163 0.348657 0.349910 0.358181 0.358953 0.366002 0.370199 0.371234 0.376634 0.379369 0.385144 0.390677 0.397929 0.403861 0.406904 0.407529 0.408858 0.419694 0.422773 0.437168 0.444642 0.452658 0.456130 0.460516 0.474101 0.481259 0.490291 0.500330 0.505669 0.520002 0.526655 0.542780 0.545343 0.556157 0.572671 0.574925 0.582548 0.586640 0.597523 0.605114 0.606253 0.614199 0.616358 0.620644 0.628496 0.641354 0.651475 0.665122 0.668555 0.669509 0.684346 0.699588 0.709342 0.722507 0.725568 0.742492 0.757329 0.770116 0.780391 0.814678 0.823876 0.849228 0.863832 0.879882 0.892209 0.918246 0.924433 0.943297 0.949035 0.954585 0.966741 0.969008 0.977923 0.997751 1.003802 1.011559 1.033420 1.038327 1.047485 1.069675 1.105928 1.123827 1.136293 1.140087 1.159525 1.173055 1.179630 1.206295 1.208275 1.231903 1.240858 1.277655 1.301461 1.307188 1.354893 1.367647 1.407814 1.434211 1.441857 1.512704 1.531269 1.717098 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|36 H 1S|2S|37 H 1S|2S 0.74386 1.22398 0.97465 1.01152 1.09238 0.92007 1.80054 1.80295 1.78313 0.22771 0.22739 0.22922 0.89272 0.92515 0.66969 0.92534 0.95100 0.55873 0.74386 1.22399 0.97460 1.01153 1.08932 0.92259 1.79670 1.79292 1.79716 0.22808 0.22833 0.22798 0.84258 0.79532 0.84965 0.86429 0.76741 0.84368 1.13255 0.85914 0.97731 0.86715 1.20264 1.13564 1.02841 0.34883 0.29834 0.38136 1.15911 0.83113 0.82357 0.74071 0.99749 0.98927 1.14261 0.17410 0.09813 0.45779 1.17432 0.81368 0.74741 0.50201 0.91751 0.91798 0.77405 -0.14401 -0.32280 0.21746 1.17432 0.81374 0.74820 0.48911 0.91318 0.91557 0.78134 -0.07221 -0.20967 0.21138 1.17434 0.81373 0.74918 0.48802 0.90850 0.92040 0.77554 -0.15640 -0.10633 0.21472 1.17433 0.81372 0.74885 0.49356 0.90951 0.91999 0.77620 -0.06700 -0.07792 0.21704 1.17430 0.81377 0.74616 0.50859 0.92261 0.90009 0.79518 -0.21942 -0.07461 0.21453 1.17432 0.81385 0.75594 0.33814 0.83817 0.92057 0.82702 -0.01146 -0.19522 0.20720 1.17427 0.81384 0.74235 0.62040 0.90629 0.97252 0.76769 0.31112 0.19941 0.23655 1.17434 0.81379 0.75489 0.45311 0.91930 0.92096 0.76988 -0.32614 -0.13387 0.20168 1.17434 0.81396 0.74739 0.56051 0.91538 0.94467 0.76545 0.05454 0.19256 0.24884 1.17437 0.81394 0.74960 0.57314 0.94437 0.91441 0.75662 0.22677 0.12235 0.24870 1.17436 0.81397 0.75107 0.55713 0.94641 0.91539 0.75733 0.16126 0.05452 0.24294 1.17434 0.81401 0.74813 0.54327 0.92136 0.92602 0.77759 0.10593 0.08542 0.26249 1.17436 0.81398 0.75155 0.55179 0.94761 0.91415 0.75667 0.12048 0.05191 0.23989 1.17437 0.81398 0.75204 0.56088 0.92760 0.92788 0.75937 0.14471 0.13160 0.25108 1.17440 0.81409 0.75344 0.53988 0.91244 0.94196 0.75424 -0.01584 0.14917 0.24219 1.17440 0.81410 0.75305 0.55065 0.93152 0.92338 0.75268 0.10105 0.04826 0.23535 1.17441 0.81408 0.75303 0.54388 0.91179 0.94099 0.75201 -0.02433 0.15526 0.24478 1.17441 0.81413 0.75417 0.54104 0.92835 0.92574 0.75212 0.09268 0.02614 0.24156 1.17448 0.81422 0.78740 0.20194 0.88183 0.84852 0.77151 -0.07949 0.08866 0.16266 1.17473 0.81367 0.72787 1.00856 0.82816 0.89887 0.74487 0.12967 0.27172 0.13457 0.50899 0.19559 0.51978 0.25534 0.51574 0.24757 0.51952 0.25167 0.52150 0.27356 0.51830 0.24122 0.51636 0.24025 0.49008 0.18395 0.51562 0.25055 0.51568 0.24919 0.51576 0.25298 0.51589 0.25333 0.50183 0.13794 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 36 37 Cl Cl O N C C C C 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 0.039963 0.000008 -0.231369 -0.413902 0.402401 0.235021 0.218323 0.091725 0.218797 0.331468 -0.744438 0.452046 -0.417640 -0.524278 -0.374371 -0.358546 -0.322396 -0.443523 -0.265983 -0.284440 -0.265908 -0.250336 0.348272 -0.732694 0.295419 0.224879 0.236687 0.228814 0.204933 0.240475 0.243390 0.325967 0.233824 0.235134 0.231261 0.230784 0.360231 0.00000 -3.90423011e-01 1.07485756e+00 8.17449960e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9924 2.7320 0.2078 2.9141 -137.9538 -137.6746 -160.6418 5.3839 2.9356 -3.1805 7.4696 7.7488 -15.2184 5.3839 2.9356 -3.1805 -334.0213 87.4966 -15.5555 -93.2010 21.0730 2.3020 -65.9289 3.9813 -4.4289 -4.2132 -9789.3216 -3984.6944 -473.6767 302.0006 -9.9593 294.7076 1.7789 -86.5213 85.9286 -2165.6964 -1848.5156 -886.0200 -34.2146 1.2289 18.9670 0 -1818.7198361 5.978E-9 2.627E-5 5.5534818,5.7610455,-11.3145273,4.0027612,2.1825825,-2.3646332 C01 [X(C20H13Cl2N1O1)] -0.390423 1.0748576 0.081745 @ -0.000022338 0.000003286 0.000052893 -0.000003603 -0.000002659 0.000002768 0.000029533 0.000083029 -0.000001025 -0.000050864 0.000047402 -0.000016496 0.000035100 -0.000041918 0.000007622 -0.000006359 0.000052556 -0.000014896 -0.000035198 0.000010953 -0.000000849 0.000006497 -0.000012638 0.000001143 0.000018236 -0.000011685 -0.000005946 0.000068111 0.000012472 -0.000007080 -0.000072088 0.000008438 0.000000690 -0.000031502 0.000011975 -0.000003342 0.000043841 -0.000012417 0.000000597 -0.000006232 -0.000025722 -0.000000696 -0.000007563 -0.000033704 0.000003185 -0.000006976 -0.000000029 0.000001196 0.000003069 0.000020378 0.000000767 0.000007532 -0.000002322 -0.000001892 0.000028394 0.000000467 -0.000000687 -0.000020596 0.000018944 -0.000005404 -0.000025749 -0.000000774 -0.000002224 0.000017639 -0.000009866 0.000000939 0.000029590 -0.000163285 0.000019688 -0.000007607 0.000027098 -0.000057860 0.000011693 0.000006386 0.000008315 -0.000005515 0.000005557 -0.000005897 0.000006715 0.000005469 -0.000002770 -0.000008783 0.000001983 -0.000001908 -0.000006548 0.000002300 -0.000000505 -0.000006871 -0.000005973 -0.000001562 0.000004555 -0.000003993 -0.000001621 0.000004543 0.000011552 0.000022568 -0.000007621 -0.000004782 -0.000003348 -0.000001258 -0.000004478 0.000000632 0.000006546 0.000002166 0.000002291 0.000004141 0.000002509 -0.000000143 0.000007536 0.000001325 0.000010856 341.1260999999998 AuxInfo=1/0/N:22,21,19,20,18,17,15,16,14,13,11,12,8,7,6,9,5,10,24,23,1,2,4,3/E:(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,24.1/rA:37ClClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s4s9;s5s10;s8;s6;s12s13;s7;s9;s8;s12;s15;s16s19;s17;s18s21;s3s4;s1s2s23;s11;s13;s14;s15;s16;s17;s18;s4;s19;s20;s21;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000276270 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C20H13Cl2NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 341.1260999999998 0 1 AuxInfo=1/0/N:22,21,19,20,18,17,15,16,14,13,11,12,8,7,6,9,5,10,24,23,1,2,4,3/E:(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,24.1/rA:37ClClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s4s9;s5s10;s8;s6;s12s13;s7;s9;s8;s12;s15;s16s19;s17;s18s21;s3s4;s1s2s23;s11;s13;s14;s15;s16;s17;s18;s4;s19;s20;s21;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3961.inp" -scrdir="/scratch/" chk=000276270-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 000276270 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 35 35 16 14 12 12 12 12 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 34.9688527 34.9688527 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 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 3 3 0 2 0 0 0 0 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 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 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| 0.000238 0.000058 0.018846 0.004181 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.978438e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2101.4298086470 282 652 282 91 91 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 37 37 37 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 0 0 341.1260999999998 AuxInfo=1/0/N:22,21,19,20,18,17,15,16,14,13,11,12,8,7,6,9,5,10,24,23,1,2,4,3/E:(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,24.1/rA:37ClClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s4s9;s5s10;s8;s6;s12s13;s7;s9;s8;s12;s15;s16s19;s17;s18s21;s3s4;s1s2s23;s11;s13;s14;s15;s16;s17;s18;s4;s19;s20;s21;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.075659 0.000000 3.510558 3.944419 0.000000 3.432749 3.079130 2.368832 0.000000 6.727820 6.772935 4.272286 3.776620 0.000000 7.396636 7.217722 5.379138 4.294597 1.432401 0.000000 6.892981 6.455578 5.452502 3.776739 2.499169 1.462643 0.000000 7.655723 7.902373 4.860915 4.968219 1.463516 2.509971 3.843801 0.000000 5.577888 5.033584 4.462823 2.465001 2.895193 2.522560 1.445032 4.358617 0.000000 4.682972 4.419401 3.031292 1.423361 2.468700 2.871356 2.488956 3.799098 1.456278 0.000000 5.373066 5.433052 2.914845 2.453899 1.434375 2.475638 2.854723 2.514793 2.478061 1.391531 0.000000 9.014079 9.218898 6.302934 6.253434 2.506028 2.885216 4.347840 1.443434 5.224742 4.974624 3.821288 0.000000 8.793588 8.644813 6.696119 5.735595 2.473718 1.441437 2.537879 2.862194 3.850878 4.312258 3.785651 2.461262 0.000000 9.491467 9.515497 7.073790 6.544650 2.856808 2.466538 3.807681 2.486033 4.989096 5.150913 4.291072 1.439331 1.385027 0.000000 7.908798 7.308124 6.807205 4.929475 3.820440 2.528187 1.431528 5.037680 2.464508 3.788131 4.285746 5.248219 2.975971 4.360969 0.000000 5.536641 4.651881 5.214086 2.893957 4.326935 3.822836 2.480122 5.790417 1.431974 2.535246 3.798782 6.618954 5.017944 6.261596 2.811391 0.000000 7.512343 7.972301 4.448102 5.237144 2.544792 3.837914 5.043745 1.431437 5.268660 4.361848 2.970383 2.462295 4.292452 3.778793 6.335681 6.674844 0.000000 10.036405 10.372561 7.167052 7.456676 3.817840 4.315477 5.778111 2.488620 6.623861 6.257353 5.002937 1.430290 3.765114 2.495609 6.646431 8.030140 2.827201 0.000000 7.865926 7.043915 7.298891 5.144195 4.973871 3.815455 2.474730 6.294044 2.849506 4.305421 5.142572 6.616612 4.374443 5.759449 1.398496 2.438289 7.518453 8.025657 0.000000 6.764551 5.792806 6.603675 4.292176 5.181439 4.328255 2.865621 6.615339 2.469151 3.813801 4.947177 7.213402 5.235485 6.588284 2.441897 1.398241 7.667317 8.643679 1.422294 0.000000 8.703332 9.268243 5.601764 6.610945 3.823027 4.977494 6.291386 2.468032 6.633750 5.762259 4.370749 2.833601 5.126622 4.272919 7.505524 8.050418 1.400533 2.440004 8.754170 8.997537 0.000000 9.907466 10.401555 6.881726 7.615008 4.331306 5.177952 6.608715 2.868311 7.226429 6.590049 5.228525 2.459369 4.920369 3.775607 7.646287 8.657957 2.454760 1.398003 8.984592 9.439250 1.426077 0.000000 2.799413 2.864933 1.268201 1.376375 4.440810 5.272438 5.003917 5.354225 3.788031 2.522379 3.006901 6.753822 6.683398 7.296522 6.240331 4.256598 5.249057 7.792810 6.517367 5.653432 6.521678 7.702443 0.000000 1.874248 1.888523 2.399712 2.463658 5.951830 6.691442 6.238054 6.887049 4.890218 3.845953 4.522382 8.286989 8.122098 8.801252 7.342569 4.971686 6.727429 9.318165 7.381977 6.304140 7.953818 9.181332 1.535932 0.000000 5.078473 5.373314 2.142553 2.651894 2.196564 3.466309 3.943364 2.745534 3.450800 2.129970 1.088910 4.179596 4.666610 4.940805 5.374062 4.662631 2.631861 5.140060 6.198125 5.901482 3.975432 5.068204 2.661298 4.179728 0.000000 9.440845 9.170637 7.579821 6.370441 3.466643 2.201299 2.774438 3.954936 4.211114 4.967668 4.671737 3.440936 1.092916 2.134940 2.643851 5.152119 5.384753 4.629410 3.976710 5.071532 6.184867 5.875183 7.438770 8.813174 5.625957 0.000000 10.565381 10.584720 8.158738 7.624851 3.953185 3.460183 4.692002 3.472278 5.964572 6.222285 5.387449 2.187030 2.155806 1.096380 5.007212 7.171207 4.646806 2.709882 6.385255 7.356927 4.895634 4.103410 8.392732 9.896076 6.021390 2.458091 0.000000 8.909716 8.373738 7.637402 5.907815 4.180880 2.758880 2.189882 5.174333 3.460784 4.673742 4.937951 5.077912 2.632620 3.957379 1.092892 3.903997 6.562293 6.396787 2.144723 3.422647 7.599167 7.534160 7.177087 8.349504 6.016301 1.937489 4.395446 0.000000 4.776750 3.702576 4.948379 2.589064 4.998433 4.727427 3.486330 6.440913 2.211025 2.806121 4.189175 7.411325 6.006164 7.192176 3.906758 1.096182 7.154032 8.791901 3.414473 2.133854 8.552079 9.295745 3.826867 4.236408 4.868590 6.213253 8.145422 4.998976 0.000000 6.622308 7.152917 3.460632 4.593908 2.796092 4.217585 5.198524 2.196759 5.117380 3.976156 2.652334 3.463209 4.962560 4.675666 6.582646 6.449908 1.093618 3.920371 7.636696 7.581051 2.148305 3.434612 4.383811 5.805737 1.949281 6.045409 5.618716 6.974527 6.770556 0.000000 11.050574 11.350712 8.238524 8.409809 4.685005 4.932756 6.374349 3.473870 7.368087 7.152501 5.961967 2.180757 4.090083 2.709141 7.061802 8.737296 3.923600 1.096460 8.459591 9.218709 3.440453 2.170402 8.821505 10.352016 6.183518 4.761651 2.460046 6.649533 9.568311 5.016827 0.000000 3.339091 2.541309 3.220701 1.023451 4.559588 4.832390 4.023207 5.848127 2.586977 2.092592 3.348626 7.064446 6.259097 7.206958 4.950214 2.462484 6.219623 8.326012 4.879733 3.807366 7.603664 8.564588 2.030566 2.509601 3.663686 6.757563 8.260883 6.002552 1.822201 5.610298 9.239898 0.000000 8.832727 7.954739 8.391255 6.214428 5.944628 4.692548 3.462899 7.200580 3.944525 5.400393 6.210104 7.377033 5.010089 6.376574 2.165585 3.429894 8.478952 8.752553 1.095020 2.186253 9.668589 9.796941 7.589962 8.400641 7.274617 4.403058 6.860992 2.465591 4.311010 8.659055 9.083273 5.891915 0.000000 7.031157 5.898544 7.297383 4.934702 6.249482 5.423145 3.960514 7.692574 3.459143 4.698286 5.920338 8.308280 6.305363 7.667173 3.434168 2.165464 8.710209 9.738556 2.188885 1.094894 10.054953 10.525793 6.240714 6.663373 6.821445 6.077922 8.409948 4.323500 2.446869 8.569996 10.308546 4.264931 2.521652 0.000000 8.827960 9.516571 5.697560 7.056375 4.705748 5.953255 7.202955 3.456228 7.400982 6.386038 5.015079 3.929002 6.197220 5.368320 8.471691 8.788441 2.163564 3.430298 9.677059 9.820706 1.095402 2.187305 6.756556 8.092164 4.412254 7.264157 5.973798 8.626106 9.191766 2.463484 4.344627 8.073659 10.624984 10.854129 0.000000 10.838526 11.397078 7.788431 8.659572 5.426638 6.246392 7.686702 3.963592 8.321757 7.668977 6.298696 3.454671 5.893276 4.662832 8.689397 9.753260 3.443122 2.169663 10.041224 10.525546 2.189747 1.095332 8.676692 10.128996 6.074930 6.793691 4.805253 8.523169 10.386926 4.329554 2.509331 9.622202 10.828757 11.613717 2.517268 0.000000 2.427060 2.442161 2.536328 3.358426 6.556185 7.433548 7.111111 7.333225 5.813473 4.660567 5.127513 8.763947 8.840532 9.408666 8.274777 5.983401 6.978470 9.685858 8.377317 7.326094 8.100890 9.404191 2.174387 1.095386 4.591789 9.596505 10.503931 9.255912 5.268459 5.976201 10.749397 3.529881 9.406803 7.694065 8.100193 10.289500 0.000000 C20H13Cl2NO 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 0 0 341.1260999999998 AuxInfo=1/0/N:22,21,19,20,18,17,15,16,14,13,11,12,8,7,6,9,5,10,24,23,1,2,4,3/E:(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,24.1/rA:37ClClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s4s9;s5s10;s8;s6;s12s13;s7;s9;s8;s12;s15;s16s19;s17;s18s21;s3s4;s1s2s23;s11;s13;s14;s15;s16;s17;s18;s4;s19;s20;s21;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2893974 0.1253777 0.0919080 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= 15931 NPrTT= 80741 LenC2= 13265 LenP2D= 41418. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 7.90D-05 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 267 267 267 267 267 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1818.38316695161 -1817.35390920889 1.029257742723 -1818.32413815227 -0.970228943380 -1818.64739072861 -0.323252576346 -1818.66941529164 -0.022024563027 -1818.71753661679 -0.048121325150 -1818.71914368578 -0.001607068990 -1818.71949014466 -0.000346458879 -1818.71968675445 -0.000196609793 -1818.71969236676 -0.000005612310 -1818.71969730065 -0.000004933882 -1818.71976811151 -0.000070810865 -1818.71976758833 0.000000523183 -1818.71976846214 -0.000000873814 -1818.71976870743 -0.000000245287 -1818.71976878106 -0.000000073627 -1818.71976878847 -0.000000007417 -1818.71976878869 -0.000000000220 -1818.71976878882 -0.000000000127 -1818.71976878878 0.000000000043 -1818.71976879 20 1.811626701276e+03 -8.478253955701e+03 2.746477676989e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738148. IVT= 261040 IEndB= 261040 NGot= 939524096 MDV= 143118401 LenX= 143118401 LenY= 143038436 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= 39903 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523440 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807488322. 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.74D-14 1.00D-09 XBig12= 1.28D+03 2.41D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.74D-14 1.00D-09 XBig12= 2.69D+02 3.62D+00. 111 vectors produced by pass 2 Test12= 1.74D-14 1.00D-09 XBig12= 1.70D+00 9.68D-02. 111 vectors produced by pass 3 Test12= 1.74D-14 1.00D-09 XBig12= 1.53D-03 4.38D-03. 99 vectors produced by pass 4 Test12= 1.74D-14 1.00D-09 XBig12= 5.97D-07 5.67D-05. 25 vectors produced by pass 5 Test12= 1.74D-14 1.00D-09 XBig12= 8.00D-11 1.26D-06. 3 vectors produced by pass 6 Test12= 1.74D-14 1.00D-09 XBig12= 2.44D-14 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 571 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 284.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 394.794 -47.602 341.266 2.625 2.657 116.370 771.629 -98.892 758.335 11.816 11.118 198.912 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4331.800S 2018-03-19T11:09:58.000+01:00 -100.72968 -100.72370 -18.77376 -14.07041 -10.04149 -10.03867 -9.97037 -9.93838 -9.93434 -9.92849 -9.92790 -9.92613 -9.92409 -9.92205 -9.92158 -9.91992 -9.91896 -9.91333 -9.91292 -9.91141 -9.91122 -9.91074 -9.91060 -9.90893 -9.20829 -9.20219 -7.03411 -7.02860 -7.02043 -7.02022 -7.01426 -7.01363 -0.98598 -0.89587 -0.83235 -0.81425 -0.79414 -0.76516 -0.76186 -0.74366 -0.71283 -0.70724 -0.68211 -0.66863 -0.66545 -0.64407 -0.60321 -0.58642 -0.57838 -0.55749 -0.55423 -0.53544 -0.51790 -0.49362 -0.47475 -0.46658 -0.46452 -0.45612 -0.44175 -0.42934 -0.42438 -0.42171 -0.40487 -0.40016 -0.39819 -0.39149 -0.38380 -0.38103 -0.37598 -0.37010 -0.36746 -0.36144 -0.34681 -0.34417 -0.32636 -0.31596 -0.31538 -0.30784 -0.30447 -0.30185 -0.29771 -0.29221 -0.28656 -0.28009 -0.27378 -0.25602 -0.24806 -0.23695 -0.22393 -0.21325 -0.18994 -0.10338 -0.08131 -0.07820 -0.07124 -0.06240 -0.02396 -0.02160 0.00486 0.03779 0.04013 0.04601 0.08175 0.08856 0.09782 0.09981 0.10730 0.11473 0.12087 0.12108 0.12728 0.13217 0.13705 0.15186 0.15886 0.15981 0.17391 0.18444 0.19236 0.19805 0.20579 0.20930 0.20989 0.21376 0.22326 0.22895 0.23540 0.24128 0.24834 0.25553 0.26085 0.26695 0.26867 0.27312 0.28003 0.28447 0.28635 0.29140 0.30458 0.30545 0.31076 0.31866 0.31964 0.32458 0.32829 0.33216 0.33438 0.33819 0.34717 0.34867 0.34992 0.35819 0.35896 0.36602 0.37022 0.37123 0.37666 0.37937 0.38517 0.39068 0.39795 0.40389 0.40690 0.40754 0.40890 0.41971 0.42278 0.43718 0.44466 0.45266 0.45614 0.46052 0.47412 0.48126 0.49029 0.50034 0.50567 0.51998 0.52666 0.54278 0.54536 0.55617 0.57270 0.57493 0.58256 0.58663 0.59753 0.60513 0.60626 0.61422 0.61638 0.62064 0.62851 0.64135 0.65148 0.66513 0.66857 0.66953 0.68435 0.69959 0.70935 0.72254 0.72559 0.74249 0.75735 0.77010 0.78039 0.81469 0.82389 0.84921 0.86384 0.87988 0.89220 0.91824 0.92443 0.94329 0.94903 0.95459 0.96675 0.96901 0.97791 0.99775 1.00381 1.01156 1.03343 1.03834 1.04748 1.06966 1.10591 1.12380 1.13628 1.14008 1.15951 1.17304 1.17960 1.20630 1.20826 1.23190 1.24084 1.27764 1.30145 1.30717 1.35489 1.36764 1.40782 1.43422 1.44187 1.51271 1.53127 1.71708 5.84935 5.87204 5.87483 5.88413 5.88613 5.90400 8.61997 8.67797 22.23738 22.37385 22.43499 22.48089 22.51807 22.52883 22.56191 22.57208 22.60802 22.62232 22.64204 22.67137 22.68336 22.70660 22.74537 22.76091 22.77135 22.77978 22.79012 22.82161 31.47776 41.52089 217.49691 217.55090 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 36 37 Cl Cl O N C C C C 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 0.039970 0.000031 -0.231364 -0.413832 0.401987 0.234961 0.218433 0.091795 0.218697 0.331339 -0.744062 0.452083 -0.417502 -0.524286 -0.374294 -0.358530 -0.322365 -0.443515 -0.266022 -0.284448 -0.265948 -0.250337 0.348200 -0.732668 0.295383 0.224858 0.236679 0.228780 0.204933 0.240445 0.243404 0.325961 0.233827 0.235132 0.231268 0.230782 0.360230 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 22 23 24 Cl Cl O N C C C C C C C C C C C C C C C C C C C C 0.039970 0.000031 -0.231364 -0.087871 0.401987 0.234961 0.218433 0.091795 0.218697 0.331339 -0.448679 0.452083 -0.192644 -0.287608 -0.145515 -0.153597 -0.081920 -0.200112 -0.032195 -0.049316 -0.034681 -0.019555 0.348200 -0.372438 0.00000 4.66639800e-01 1.04065372e+00 -1.17345401e-01 3.94793610e+02 -4.76015256e+01 3.41266149e+02 2.62476620e+00 2.65664252e+00 1.16369681e+02 -8.7877 -0.0018 -0.0012 0.0014 4.8347 6.3153 16.8366 29.6557 46.5654 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 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|A|A|A|A|A|A 16.6981 29.5840 46.5572 63.2616 65.0679 81.2171 108.3090 117.3721 158.5249 183.5588 203.6149 219.3200 247.0791 248.8269 274.5947 307.8720 340.9203 376.8282 385.4699 420.2512 430.5012 438.2880 482.6697 487.3471 513.2597 553.8556 559.3911 563.2399 565.0234 584.5881 621.0281 625.0695 671.4075 677.6845 685.7024 698.2197 703.8579 741.9616 751.7779 762.8054 767.0579 786.4072 811.3381 822.2594 841.1174 866.7511 884.6349 887.0117 898.2830 934.8709 946.7902 959.5304 960.5845 981.0386 989.7062 995.0945 1015.5217 1040.0664 1050.4897 1069.0406 1112.6992 1158.1107 1165.1688 1180.9297 1182.2430 1191.0667 1200.2362 1223.4746 1238.3686 1251.0479 1257.0096 1272.6793 1282.0547 1308.8015 1367.2458 1388.2971 1403.2519 1408.8432 1415.6684 1438.0939 1448.1933 1455.7097 1475.4736 1516.1093 1530.0780 1550.3879 1575.6434 1604.9597 1609.0575 1615.2625 1627.5944 1627.6699 3115.0410 3123.4665 3127.6322 3136.7546 3138.7780 3153.6640 3156.2862 3164.7724 3164.8975 3167.8699 3176.2267 3207.2202 3505.3237 15.9177 6.6433 7.3826 7.5099 7.2706 4.1030 4.6201 11.0967 5.0764 5.2459 6.1673 5.7484 14.0036 7.3377 4.4334 7.6395 3.7910 9.1311 7.8131 3.3369 2.9446 5.8579 3.6170 5.9394 7.0064 2.9564 5.7358 7.1752 3.3673 6.4902 2.5417 6.2324 5.4775 2.2368 4.7402 4.8731 2.7458 8.5286 1.2880 6.0011 1.4439 2.1279 1.7830 5.8534 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