Gaussian 09 GINC-KIMIK2079 CBGUSER 000278329 EM64L-G09RevD.01 25-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 235.60489999999987 0 1 AuxInfo=1/0/N:17,16,14,10,12,11,13,7,8,5,6,9,15,1,4,3,2/E:(4,5,6,7)(8,9)(10,11)/CRV:13.3,17.1/rA:38ClO1NNCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s5s6;s5s7;s5s8;s6s7;s6s8;s7s8;s2s3s4;s4;s1s16;s5;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s3;s4;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25467.inp" -scrdir="/scratch/" chk=000278329.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 000278329 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 35 16 14 14 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 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 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 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 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 3 3 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 10 10 11 11 12 12 13 13 14 14 16 16 16 17 17 17 15 9 15 33 15 16 34 9 10 11 18 9 12 13 19 10 12 14 20 11 13 14 21 22 23 24 25 26 27 28 29 30 31 32 17 35 36 37 38 1.7939 1.2235 1.4906 1.4084 1.019 1.4305 1.4826 1.0234 1.556 1.5441 1.5418 1.1131 1.5544 1.5449 1.5428 1.1128 1.5449 1.5453 1.5445 1.1125 1.5443 1.5442 1.5445 1.1126 1.1252 1.1042 1.1045 1.1028 1.1051 1.1042 1.1042 1.1051 1.103 1.1036 1.1037 1.527 1.1148 1.121 1.1089 1.1055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 9 9 15 15 15 16 9 9 9 10 10 11 9 9 9 12 12 13 10 10 10 12 12 14 11 11 11 13 13 14 3 3 3 5 5 6 5 5 5 7 7 23 5 5 5 8 8 25 6 6 6 7 7 27 6 6 6 8 8 29 7 7 7 8 8 31 2 2 3 4 4 4 17 17 35 1 1 1 16 16 37 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 15 33 33 16 34 34 10 11 18 11 18 18 12 13 19 13 19 19 12 14 20 14 20 20 13 14 21 14 21 21 5 6 22 6 22 22 7 23 24 23 24 24 8 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 8 31 32 31 32 32 3 4 4 17 35 36 35 36 36 16 37 38 37 38 38 118.2534 115.0516 119.5287 116.0407 117.8607 113.2745 107.5154 110.9329 109.3331 109.4233 109.7832 109.8177 107.3834 111.0746 109.4751 109.2995 109.9133 109.6629 109.6786 109.3305 109.4567 109.3914 109.4114 109.5589 109.6117 109.4072 109.4966 109.3125 109.4957 109.5034 112.5999 109.5152 107.0158 109.487 108.754 109.4001 109.6733 110.0207 110.4062 110.2395 110.4747 105.973 109.7964 110.7683 109.7968 110.6188 110.0553 105.7358 109.7361 110.5016 109.9595 110.3675 110.1905 106.0302 109.81 109.7811 110.7883 110.0709 110.5821 105.7384 109.4919 110.2879 110.2417 110.2885 110.2599 106.2318 123.1249 121.7718 115.1028 113.2812 107.4106 108.72 110.9624 109.0783 107.1851 109.1492 107.7224 107.7503 111.9507 111.8569 108.2415 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 15 15 15 33 33 33 9 9 33 33 16 16 34 34 15 15 15 34 34 34 10 10 10 11 11 11 18 18 18 9 9 9 11 11 11 18 18 18 9 9 9 10 10 10 18 18 18 12 12 12 13 13 13 19 19 19 9 9 9 13 13 13 19 19 19 9 9 9 12 12 12 19 19 19 12 12 12 14 14 14 20 20 20 10 10 10 14 14 14 20 20 20 10 10 10 12 12 12 20 20 20 13 13 13 14 14 14 21 21 21 11 11 11 14 14 14 21 21 21 11 11 11 13 13 13 21 21 21 4 4 4 35 35 35 36 36 36 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 16 16 16 9 9 9 9 9 9 15 15 15 15 15 15 15 15 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 5 6 22 5 6 22 2 4 2 4 2 3 2 3 17 35 36 17 35 36 3 6 22 3 6 22 3 6 22 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 3 5 22 3 5 22 3 5 22 7 27 28 7 27 28 7 27 28 8 29 30 8 29 30 8 29 30 5 23 24 5 23 24 5 23 24 6 27 28 6 27 28 6 27 28 8 31 32 8 31 32 8 31 32 5 25 26 5 25 26 5 25 26 6 29 30 6 29 30 6 29 30 7 31 32 7 31 32 7 31 32 1 37 38 1 37 38 1 37 38 84.8578 -153.0764 -34.5865 -65.4618 56.6039 175.0939 13.7443 -165.9881 162.7104 -17.022 13.2409 -167.0228 152.3292 -27.9344 79.2519 -157.8534 -42.1822 -61.6777 61.2169 176.8881 -174.8188 63.0995 -56.3891 65.5724 -56.5093 -175.9979 -55.685 -177.7667 62.7447 -60.8276 177.7532 61.1345 59.7388 -61.6804 -178.2991 -179.6729 58.9079 -57.7108 58.8231 -63.6417 179.9494 -59.6377 177.8975 61.4886 179.795 57.3302 -59.0787 173.0091 -63.0798 56.0104 -67.5326 56.3785 175.4687 53.7168 177.6278 -63.2819 60.9468 -60.9851 -177.6937 -59.641 178.4271 61.7186 179.9579 58.026 -58.6825 -58.5259 -179.6702 63.9153 59.7808 -61.3635 -177.778 -179.665 59.1907 -57.2238 59.9237 -178.7888 -61.9974 -60.019 61.2686 178.0599 179.9687 -58.7438 58.0475 -60.0261 61.9858 178.7533 59.8794 -178.1087 -61.3412 179.9013 -58.0867 58.6807 60.0957 -178.3702 -61.3731 -60.0232 61.5108 178.508 -179.9547 -58.4206 58.5765 -60.0372 62.5162 178.9921 59.8152 -177.6314 -61.1555 179.8309 -57.6157 58.8602 59.8294 -179.2006 -62.7339 -60.0808 60.8891 177.3559 179.9619 -59.0682 57.3986 -59.9668 178.4996 61.491 60.0691 -61.4646 -178.4731 -179.9783 58.488 -58.5205 63.8746 -55.2933 -176.9812 -57.0341 -176.2021 62.1101 -174.8927 65.9393 -55.7486 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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 38 38 38 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= 11026 NPrTT= 54375 LenC2= 9850 LenP2D= 32189. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.27D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00257 0.00417 0.00674 0.00853 0.00919 0.00930 0.00984 0.01071 0.01073 0.01317 0.01487 0.01666 0.02651 0.02675 0.03773 0.03882 0.03913 0.04108 0.04402 0.04497 0.04584 0.04596 0.04630 0.04639 0.04674 0.04694 0.04702 0.04836 0.05005 0.05163 0.05330 0.05448 0.05529 0.05596 0.05790 0.06022 0.06033 0.06119 0.07190 0.07191 0.07457 0.07762 0.07789 0.07804 0.07817 0.07841 0.07969 0.08398 0.08607 0.08659 0.09074 0.09173 0.09555 0.11625 0.12827 0.14611 0.15283 0.15593 0.15867 0.16003 0.16247 0.19929 0.21875 0.22151 0.22581 0.22962 0.24258 0.24785 0.24997 0.25135 0.25292 0.25405 0.25517 0.25906 0.25976 0.27707 0.27889 0.27993 0.28384 0.29215 0.29992 0.31232 0.32066 0.32194 0.32276 0.32331 0.32333 0.32547 0.32779 0.33085 0.33126 0.33145 0.33193 0.33221 0.33224 0.33250 0.33276 0.33320 0.33362 0.33540 0.34232 0.35998 0.41723 0.43842 0.44382 0.45888 0.93067 RFO step: Lambda=-5.98448895D-08. 1 2 0.00066272 0.00000029 0.00000027 0.00000014 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 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 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 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 3.60052 2.40723 2.78706 2.62662 1.92877 2.65179 2.76028 1.93027 2.95025 2.93560 2.93304 2.09050 2.94026 2.93774 2.93973 2.09357 2.93486 2.93505 2.93560 2.09359 2.93718 2.93636 2.93662 2.09395 2.09085 2.09463 2.09453 2.09592 2.09414 2.09430 2.09472 2.09443 2.09936 2.09548 2.09489 2.89115 2.09042 2.09244 2.07746 2.07954 2.11929 2.06434 2.09613 2.10521 2.11035 2.04995 1.89047 1.92668 1.88921 1.91095 1.91957 1.92652 1.89104 1.93372 1.90075 1.89980 1.91673 1.92155 1.90820 1.90871 1.91337 1.90960 1.91054 1.91336 1.90706 1.91111 1.91485 1.90664 1.91111 1.91301 1.97309 1.94103 1.84494 1.90713 1.88561 1.90967 1.91540 1.91590 1.91935 1.92111 1.92334 1.86828 1.91640 1.92662 1.91465 1.92387 1.92007 1.86161 1.91772 1.91960 1.91328 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-0.00030 -0.00010 0.00015 -0.00022 -0.00009 0.00017 -0.00021 3.60103 2.40712 2.78718 2.62657 1.92874 2.65191 2.76037 1.93026 2.95023 2.93560 2.93301 2.09048 2.94026 2.93777 2.93971 2.09359 2.93484 2.93506 2.93559 2.09359 2.93718 2.93635 2.93663 2.09395 2.09084 2.09465 2.09454 2.09590 2.09415 2.09430 2.09473 2.09444 2.09937 2.09549 2.09489 2.89100 2.09042 2.09244 2.07744 2.07953 2.11931 2.06432 2.09623 2.10523 2.11045 2.04985 1.89051 1.92658 1.88916 1.91102 1.91962 1.92651 1.89105 1.93372 1.90079 1.89977 1.91671 1.92155 1.90819 1.90872 1.91337 1.90961 1.91053 1.91337 1.90707 1.91111 1.91485 1.90663 1.91111 1.91300 1.97300 1.94100 1.84504 1.90715 1.88559 1.90969 1.91539 1.91594 1.91938 1.92111 1.92334 1.86822 1.91642 1.92653 1.91464 1.92389 1.92009 1.86166 1.91773 1.91960 1.91330 1.92110 1.92049 1.87113 1.91690 1.90759 1.94536 1.92189 1.91975 1.85140 1.91292 1.92119 1.92006 1.92051 1.91853 1.87029 2.14701 2.13116 2.00501 1.97989 1.93034 1.85589 1.91496 1.88783 1.89170 1.91930 1.83572 1.83149 1.96177 1.96092 1.94564 1.56589 -2.56433 -0.49330 -1.48817 0.66479 2.73582 -0.00498 3.13572 3.04751 -0.09498 0.04299 -3.09771 2.97872 -0.16199 1.84381 -2.27921 -0.22894 -1.09886 1.06130 3.11157 -3.03054 1.08111 -0.99517 1.16054 -1.01100 -3.08729 -0.94971 -3.12125 1.08566 -1.06017 3.10944 1.05837 1.04166 -1.07191 -3.12298 -3.12169 1.04792 -1.00315 1.04243 -1.08210 -3.12862 -1.03728 3.12138 1.07486 3.13024 1.00572 -1.04081 3.01467 -1.07836 0.98290 -1.18558 1.00458 3.06583 0.93041 3.12057 -1.10136 1.05762 -1.05979 -3.11295 -1.04655 3.11922 1.06607 3.13185 1.01444 -1.03872 -1.02798 -3.13819 1.10415 1.04971 -1.06050 -3.10135 -3.13167 1.04130 -0.99955 1.04406 -3.12866 -1.07210 -1.04643 1.06404 3.12059 3.13851 -1.03421 1.02235 -1.04240 1.07411 3.13250 1.04754 -3.11913 -1.06075 -3.13860 -1.02208 1.03630 1.04665 -3.12193 -1.06477 -1.04297 1.07164 3.12880 -3.13828 -1.02368 1.03348 -1.04856 1.07753 3.12577 1.03906 -3.11803 -1.06979 3.13925 -1.01784 1.03040 1.03811 3.13968 -1.10918 -1.05228 1.04930 3.08362 3.13577 -1.04584 0.98849 -1.04311 3.12506 1.06924 1.04479 -1.07023 -3.12605 3.13876 1.02375 -1.03208 1.10781 -0.93097 3.14081 -1.06073 -3.09951 0.97227 -3.12110 1.12331 -1.08810 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000145 0.000013 0.004413 0.000663 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.852952e-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 3 3 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 10 10 11 11 12 12 13 13 14 14 16 16 16 17 17 17 15 9 15 33 15 16 34 9 10 11 18 9 12 13 19 10 12 14 20 11 13 14 21 22 23 24 25 26 27 28 29 30 31 32 17 35 36 37 38 1.9053 1.2739 1.4748 1.3899 1.0207 1.4033 1.4607 1.0215 1.5612 1.5535 1.5521 1.1062 1.5559 1.5546 1.5556 1.1079 1.5531 1.5532 1.5535 1.1079 1.5543 1.5539 1.554 1.1081 1.1064 1.1084 1.1084 1.1091 1.1082 1.1083 1.1085 1.1083 1.1109 1.1089 1.1086 1.5299 1.1062 1.1073 1.0993 1.1004 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 9 9 15 15 15 16 9 9 9 10 10 11 9 9 9 12 12 13 10 10 10 12 12 14 11 11 11 13 13 14 3 3 3 5 5 6 5 5 5 7 7 23 5 5 5 8 8 25 6 6 6 7 7 27 6 6 6 8 8 29 7 7 7 8 8 31 2 2 3 4 4 4 17 17 35 1 1 1 16 16 37 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 15 33 33 16 34 34 10 11 18 11 18 18 12 13 19 13 19 19 12 14 20 14 20 20 13 14 21 14 21 21 5 6 22 6 22 22 7 23 24 23 24 24 8 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 8 31 32 31 32 32 3 4 4 17 35 36 35 36 36 16 37 38 37 38 38 121.4264 118.2779 120.0995 120.6199 120.9144 117.4532 108.3161 110.3908 108.244 109.4897 109.9831 110.3817 108.3485 110.7941 108.9049 108.8508 109.8207 110.0966 109.3318 109.3611 109.628 109.4122 109.4659 109.6277 109.2667 109.4983 109.7126 109.2425 109.4983 109.6074 113.0497 111.213 105.7072 109.2706 108.0377 109.4158 109.7444 109.7729 109.9708 110.0713 110.1994 107.0446 109.8019 110.3869 109.7011 110.2295 110.0117 106.6625 109.8775 109.9853 109.623 110.0703 110.0359 107.2095 109.8308 109.2983 111.4586 110.1145 109.995 106.0785 109.6021 110.0763 110.0109 110.0362 109.9234 107.1615 123.0165 122.1043 114.8793 113.4402 110.6028 106.3324 109.7201 108.1592 108.3893 109.9761 105.1887 104.9438 112.3966 112.3407 111.4714 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 15 15 15 33 33 33 9 9 33 33 16 16 34 34 15 15 15 34 34 34 10 10 10 11 11 11 18 18 18 9 9 9 11 11 11 18 18 18 9 9 9 10 10 10 18 18 18 12 12 12 13 13 13 19 19 19 9 9 9 13 13 13 19 19 19 9 9 9 12 12 12 19 19 19 12 12 12 14 14 14 20 20 20 10 10 10 14 14 14 20 20 20 10 10 10 12 12 12 20 20 20 13 13 13 14 14 14 21 21 21 11 11 11 14 14 14 21 21 21 11 11 11 13 13 13 21 21 21 4 4 4 35 35 35 36 36 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 16 16 9 9 9 9 9 9 15 15 15 15 15 15 15 15 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 5 6 22 5 6 22 2 4 2 4 2 3 2 3 17 35 36 17 35 36 3 6 22 3 6 22 3 6 22 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 3 5 22 3 5 22 3 5 22 7 27 28 7 27 28 7 27 28 8 29 30 8 29 30 8 29 30 5 23 24 5 23 24 5 23 24 6 27 28 6 27 28 6 27 28 8 31 32 8 31 32 8 31 32 5 25 26 5 25 26 5 25 26 6 29 30 6 29 30 6 29 30 7 31 32 7 31 32 7 31 32 1 37 38 1 37 38 1 37 89.7693 -146.8717 -28.2145 -85.1443 38.2148 156.872 -0.2618 179.6807 174.5604 -5.4972 2.4729 -177.4701 170.6708 -9.2722 105.6209 -130.6065 -13.1316 -62.9741 60.7985 178.2735 -173.6283 61.9463 -57.0142 66.505 -57.9204 -176.8809 -54.4091 -178.8344 62.2051 -60.7433 178.1589 60.6399 59.6864 -61.4114 -178.9305 -178.8602 60.0421 -57.477 59.7209 -62.0068 -179.2641 -59.4358 178.8365 61.5792 179.3514 57.6237 -59.6336 172.7156 -61.7905 56.3106 -67.9388 57.555 175.6561 53.2966 178.7904 -63.1085 60.5994 -60.7184 -178.3575 -59.9618 178.7204 61.0813 179.4409 58.1232 -59.516 -58.9029 -179.808 63.2596 60.1402 -60.765 -177.6974 -179.4326 59.6622 -57.2701 59.8187 -179.2634 -61.427 -59.9572 60.9606 178.7971 179.8226 -59.2596 58.5768 -59.7237 61.543 179.4817 60.0208 -178.7124 -60.7738 -179.8271 -58.5603 59.3784 59.9667 -178.8768 -61.0083 -59.7598 61.3967 179.2652 -179.8128 -58.6564 59.2121 -60.0749 61.7469 179.0974 59.5373 -178.6409 -61.2904 179.8699 -58.3083 59.0422 59.4828 179.8948 -63.5459 -60.2872 60.1249 176.6842 179.6695 -59.9184 56.6409 -59.7655 179.0538 61.2625 59.8616 -61.3191 -179.1104 179.8378 58.6571 -59.1342 63.4833 -53.3447 179.9725 -60.7697 -177.5976 55.7195 -178.8209 64.3511 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 235.60489999999987 AuxInfo=1/0/N:17,16,14,10,12,11,13,7,8,5,6,9,15,1,4,3,2/E:(4,5,6,7)(8,9)(10,11)/CRV:13.3,17.1/rA:38ClO1NNCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s5s6;s5s7;s5s8;s6s7;s6s8;s7s8;s2s3s4;s4;s1s16;s5;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s3;s4;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.641049 0.000000 4.859606 2.315976 0.000000 3.161027 2.320809 2.395669 0.000000 7.291813 3.512631 2.534943 4.424161 0.000000 6.905552 4.203073 2.487220 4.869305 2.539919 0.000000 9.119278 5.486082 4.343459 6.622709 2.525317 2.527296 0.000000 8.303850 5.581582 3.683001 5.782041 2.524790 2.525804 2.522511 0.000000 6.216147 2.811250 1.490633 3.755762 1.556032 1.554418 2.937239 2.984151 0.000000 8.595233 4.520958 3.850335 5.839237 1.544096 2.968342 1.544925 2.956385 2.500338 0.000000 7.722607 4.633485 3.083708 4.863622 1.541766 2.963941 2.956183 1.544277 2.551961 2.518851 0.000000 8.271365 5.071998 3.818343 6.181013 2.965418 1.544911 1.545340 2.957027 2.497577 2.526415 3.565940 0.000000 7.366261 5.176787 3.049222 5.273887 2.965380 1.542809 2.955375 1.544216 2.553655 3.567096 2.523928 2.518438 0.000000 9.469884 6.264615 4.687713 6.924918 2.959077 2.960818 1.544510 1.544529 3.570072 2.520320 2.521003 2.521608 2.519478 0.000000 4.106001 1.223475 1.408397 1.430466 3.297723 3.753808 5.380400 4.953026 2.488606 4.584626 4.072288 4.920231 4.451544 5.888629 0.000000 2.710553 2.754564 3.726733 1.482637 5.611192 6.151680 7.835733 7.207034 4.959081 6.930706 6.209419 7.372205 6.703320 8.275298 2.471154 0.000000 1.793917 3.340548 4.356071 2.513896 6.503045 6.547230 8.465035 8.012461 5.547895 7.713747 7.211778 7.750085 7.256002 9.022843 3.211495 1.527018 0.000000 7.107968 3.075430 2.757554 4.076322 1.113051 3.506389 3.495512 3.494958 2.192457 2.187810 2.186209 3.971815 3.972077 3.968324 3.040247 5.091475 6.130225 0.000000 6.414641 4.314833 2.683819 4.870853 3.507620 1.112805 3.497995 3.494305 2.192703 3.976268 3.969604 2.190019 2.184944 3.969054 3.843820 6.070321 6.213009 4.354658 0.000000 10.108371 6.326146 5.387186 7.643157 3.492222 3.493586 1.112524 3.491119 3.936034 2.183924 3.963054 2.183701 3.961243 2.184883 6.352294 8.798091 9.388543 4.343548 4.345574 0.000000 8.817541 6.468721 4.461574 6.362479 3.491378 3.492430 3.490696 1.112556 3.996717 3.962157 2.183896 3.963362 2.183831 2.184206 5.723518 7.819317 8.679058 4.342506 4.341419 4.340393 0.000000 6.262193 2.418215 2.114144 4.000363 2.193857 2.200932 3.264947 3.975936 1.125165 2.691247 3.516216 2.694684 3.522760 4.271242 2.584965 4.948724 5.370540 2.537782 2.551854 4.063288 5.037167 0.000000 9.410869 5.254141 4.693416 6.502006 2.184232 3.976625 2.187758 3.354875 3.474040 1.104181 2.772664 3.492005 4.318374 2.773166 5.339311 7.561141 8.477263 2.517085 5.026940 2.514828 4.177185 3.705164 0.000000 8.588552 4.258213 4.110025 5.956650 2.189402 3.377404 2.191005 3.969527 2.745634 1.104510 3.486807 2.790120 4.327226 3.489294 4.604287 6.876946 7.546769 2.515463 4.204784 2.514106 5.017123 2.459524 1.763626 0.000000 7.024914 4.470600 2.790742 4.189746 2.190641 3.378673 3.970692 2.190961 2.835220 3.488422 1.102773 4.330098 2.793301 3.489151 3.691121 5.571719 6.645448 2.516116 4.203037 5.018430 2.512725 3.865602 3.774967 4.345419 0.000000 8.607483 5.352737 4.076316 5.626282 2.180019 3.972154 3.351486 2.185540 3.510910 2.767469 1.105126 4.315575 3.489204 2.770754 4.898430 6.894460 8.015588 2.513649 5.020924 4.175078 2.513286 4.350913 2.561888 3.771387 1.760239 0.000000 8.255806 4.854747 4.079355 6.301526 3.373183 2.191107 2.189777 3.969359 2.742799 2.788390 4.324660 1.104208 3.487408 3.489174 4.947834 7.334174 7.585514 4.197651 2.521408 2.512250 5.017521 2.463198 3.792665 2.596697 5.064019 5.048657 0.000000 8.898899 6.058199 4.648972 7.024996 3.973869 2.184167 2.187501 3.355841 3.471094 3.491529 4.317732 1.104184 2.771047 2.774573 5.831028 8.248702 8.534947 5.022992 2.517321 2.513359 4.179142 3.709872 4.343394 3.794061 5.056457 5.041351 1.764051 0.000000 8.053061 6.148483 4.031142 6.229831 3.971910 2.180698 3.347534 2.185651 3.511541 4.313928 3.489322 2.765200 1.105078 2.766870 5.435885 7.648663 8.083835 5.021911 2.512568 4.169144 2.514777 4.357939 5.039031 5.048729 3.798800 4.339945 3.770443 2.558059 0.000000 6.620255 5.053407 2.755202 4.678224 3.384000 2.191953 3.971271 2.190579 2.840405 4.334004 2.794630 3.488761 1.102956 3.487815 4.122915 6.138426 6.698500 4.210315 2.514279 5.017909 2.510809 3.875400 5.059675 5.069407 2.610985 3.798617 4.347492 3.773159 1.760376 0.000000 10.045067 7.106420 5.400806 7.701350 3.969705 3.359906 2.187598 2.187624 4.323784 3.487183 3.487516 2.777006 2.774435 1.103631 6.685035 9.081324 9.728221 5.020556 4.186538 2.514408 2.514029 4.997196 3.777513 4.344229 4.344104 3.775463 3.780374 2.572326 2.562814 3.774462 0.000000 10.231378 6.839508 5.414967 7.510794 3.357074 3.971042 2.187095 2.187345 4.323257 2.773781 2.776132 3.488023 3.486257 1.103746 6.514254 8.833008 9.705914 4.184939 5.021131 2.514763 2.513860 4.994069 2.568492 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 36 H 1S 2S 37 H 1S 2S 38 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74381 1.22407 0.97349 1.01260 1.07841 0.92292 1.80139 1.78530 1.80207 0.22770 0.22855 0.22764 0.90318 0.70367 0.91187 0.94328 0.57771 0.96270 1.13241 0.85930 0.96649 0.83701 1.27590 1.05370 1.09432 0.43417 0.21747 0.39624 1.15919 0.83107 0.81955 0.76003 0.95735 0.97817 1.16416 0.17090 0.14550 0.43912 1.15925 0.83107 0.82731 0.73893 0.94147 0.95857 1.18004 0.14378 0.13870 0.46446 1.17432 0.81408 0.71989 0.58816 0.87491 0.87410 0.87125 0.06353 0.05638 0.08692 1.17431 0.81408 0.71865 0.59258 0.87950 0.85557 0.88576 0.06134 0.00895 0.14410 1.17432 0.81417 0.71997 0.57889 0.88828 0.86906 0.85958 0.10113 0.05316 0.02980 1.17431 0.81416 0.71975 0.57817 0.86084 0.89108 0.86566 0.01735 0.10862 0.04724 1.17439 0.81405 0.72514 0.62187 0.78329 0.90201 0.88979 0.00958 0.10935 0.05465 1.17428 0.81417 0.72063 0.64942 0.87587 0.89201 0.89867 0.11620 0.17202 0.16729 1.17427 0.81417 0.72022 0.64568 0.89927 0.87737 0.89187 0.20708 0.10612 0.16458 1.17428 0.81416 0.72066 0.64657 0.87505 0.90536 0.88511 0.11490 0.19605 0.14648 1.17427 0.81417 0.72042 0.64599 0.89716 0.88499 0.88559 0.20720 0.15240 0.12185 1.17428 0.81418 0.72132 0.64329 0.88228 0.87737 0.90600 0.15711 0.10660 0.19295 1.17447 0.81437 0.79362 0.15428 0.85837 0.86562 0.78268 0.07404 0.07257 0.15853 1.17433 0.81430 0.73101 0.61614 0.80959 0.92656 0.89007 0.07286 0.24389 0.10124 1.17438 0.81413 0.73502 0.75095 0.94592 0.75355 0.92928 0.25040 0.07142 0.17189 0.51530 0.24850 0.51526 0.26337 0.51753 0.28447 0.51782 0.28356 0.50565 0.23719 0.51627 0.28407 0.51615 0.27053 0.51879 0.28104 0.51561 0.27618 0.51652 0.27205 0.51675 0.28246 0.51563 0.27322 0.52027 0.28703 0.51723 0.28004 0.51711 0.28019 0.50033 0.21972 0.49607 0.22065 0.50860 0.24637 0.49980 0.24342 0.50511 0.20042 0.50879 0.22617 1.4915 -1.4868 0.7931 2.2504 -108.0143 -111.8920 -110.2005 -3.6670 -4.6618 -1.5460 2.0213 -1.8564 -0.1649 -3.6670 -4.6618 -1.5460 123.0200 12.5260 13.6928 42.1883 54.7958 30.7035 43.0855 12.3982 6.5342 6.8584 -7092.3734 -837.3978 -708.0269 -281.3770 -147.3141 47.8584 -43.4244 -0.3136 -36.8307 -1288.8469 -1275.8815 -248.4192 -32.3334 -12.0194 -4.4180 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 0 235.60489999999987 AuxInfo=1/0/N:17,16,14,10,12,11,13,7,8,5,6,9,15,1,4,3,2/E:(4,5,6,7)(8,9)(10,11)/CRV:13.3,17.1/rA:38ClO1NNCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s5s6;s5s7;s5s8;s6s7;s6s8;s7s8;s2s3s4;s4;s1s16;s5;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s3;s4;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.168064 0.000000 5.210718 2.341831 0.000000 3.238476 2.343477 2.354202 0.000000 7.668930 3.548181 2.532897 4.561417 0.000000 7.228576 4.258631 2.501340 4.787075 2.541967 0.000000 9.505463 5.549958 4.367456 6.677274 2.540726 2.543812 0.000000 8.550938 5.642853 3.711297 5.872880 2.541521 2.544508 2.539266 0.000000 6.592496 2.859384 1.474848 3.737288 1.561205 1.555918 2.968866 3.000006 0.000000 9.016163 4.565921 3.859399 5.956032 1.553454 2.977102 1.553060 2.974765 2.524856 0.000000 7.998860 4.672835 3.092480 5.033129 1.552098 2.974032 2.976157 1.554291 2.556349 2.535960 0.000000 8.647902 5.138024 3.839712 6.131696 2.974841 1.554586 1.553163 2.973590 2.522000 2.534037 3.582131 0.000000 7.593273 5.241511 3.079394 5.251432 2.978188 1.555638 2.971837 1.553852 2.561144 3.583891 2.534582 2.529728 0.000000 9.777026 6.329712 4.717011 7.010114 2.977086 2.982145 1.553452 1.553993 3.596477 2.534733 2.538328 2.535617 2.533958 0.000000 4.468951 1.273852 1.389949 1.403266 3.370090 3.744841 5.435122 5.009900 2.498970 4.656359 4.146890 4.935239 4.468116 5.950149 0.000000 2.821809 2.830298 3.714960 1.460676 5.735293 6.124187 7.919278 7.274714 4.982747 7.062867 6.326933 7.383281 6.693698 8.359406 2.488120 0.000000 1.905312 3.766153 4.596665 2.500438 6.847204 6.769471 8.795940 8.251880 5.838646 8.092290 7.492047 8.029277 7.434945 9.309438 3.477384 1.529933 0.000000 7.498850 3.078832 2.731491 4.276950 1.106245 3.493996 3.505587 3.509638 2.177730 2.193529 2.197443 3.970086 3.976913 3.985188 3.122822 5.262710 6.503817 0.000000 6.724777 4.363725 2.694738 4.690898 3.502062 1.107872 3.508219 3.511271 2.182946 3.976774 3.975166 2.193649 2.198126 3.987626 3.794231 5.975315 6.377258 4.331560 0.000000 10.510262 6.385324 5.405525 7.689922 3.504384 3.505670 1.107882 3.503535 3.965044 2.189828 3.980177 2.187822 3.972909 2.190168 6.402501 8.883186 9.731736 4.352863 4.352245 0.000000 8.997167 6.523765 4.488050 6.468869 3.505518 3.507013 3.503431 1.108072 4.005419 3.977908 2.192143 3.975520 2.188988 2.190523 5.778282 7.882937 8.878458 4.358576 4.357034 4.350384 0.000000 6.699235 2.451547 2.069518 3.925707 2.175150 2.188517 3.290064 3.975595 1.106430 2.704427 3.500854 2.716805 3.515804 4.286568 2.561320 4.955842 5.697402 2.498576 2.531530 4.093615 5.029431 0.000000 9.822659 5.292047 4.700250 6.673521 2.192453 3.987506 2.195949 3.367497 3.496683 1.108432 2.784323 3.503449 4.333477 2.783083 5.426244 7.731091 8.872074 2.530942 5.030597 2.525479 4.188426 3.719287 0.000000 9.053165 4.293076 4.106501 6.040225 2.194960 3.374147 2.197551 3.986960 2.763511 1.108375 3.503668 2.788160 4.337408 3.504951 4.660973 7.002262 7.948871 2.517515 4.190141 2.523016 5.032504 2.475344 1.782509 0.000000 7.232653 4.495118 2.784130 4.373313 2.199659 3.374857 3.990347 2.199574 2.820740 3.507912 1.109112 4.338584 2.791857 3.508757 3.752879 5.673230 6.871361 2.530094 4.193240 5.036274 2.524648 3.831406 3.795029 4.361767 0.000000 8.882097 5.383497 4.083075 5.849927 2.190142 3.985510 3.371843 2.196074 3.518850 2.784188 1.108173 4.334124 3.503459 2.788905 4.987269 7.052519 8.317840 2.531892 5.029496 4.194769 2.525552 4.340062 2.572496 3.792003 1.778488 0.000000 8.682302 4.910266 4.090020 6.219427 3.373707 2.196054 2.195895 3.986179 2.762761 2.787156 4.336216 1.108256 3.500298 3.504460 4.947268 7.334049 7.886378 4.183797 2.521128 2.518475 5.030641 2.491200 3.798068 2.581918 5.067338 5.061924 0.000000 9.234087 6.127919 4.670800 6.940330 3.983451 2.191550 2.195620 3.362426 3.491980 3.503208 4.329028 1.108480 2.770069 2.782083 5.833757 8.228829 8.772179 5.023037 2.524647 2.523341 4.180920 3.734797 4.358515 3.800333 5.058224 5.056911 1.784346 0.000000 8.250664 6.214187 4.064449 6.172408 3.982977 2.188154 3.352469 2.197123 3.517841 4.323646 3.504560 2.762657 1.108327 2.775442 5.441499 7.613206 8.229346 5.026075 2.525710 4.168860 2.529181 4.350963 5.049415 5.049736 3.806529 4.359679 3.772454 2.539491 0.000000 6.792212 5.128627 2.801885 4.656480 3.405750 2.217801 3.997567 2.197534 2.855467 4.361081 2.804231 3.513717 1.110934 3.504709 4.144386 6.116396 6.834914 4.224039 2.544911 5.038866 2.507612 3.875776 5.081631 5.092145 2.602949 3.809395 4.375247 3.783966 1.773296 0.000000 10.321886 7.175246 5.432202 7.745278 3.989192 3.379865 2.196695 2.196655 4.349006 3.504367 3.507134 2.788154 2.784506 1.108881 6.732357 9.133644 9.980340 5.038422 4.205618 2.522250 2.521917 5.014465 3.793874 4.360847 4.363435 3.799197 3.796524 2.574428 2.564945 3.785865 0.000000 10.535827 6.892196 5.436815 7.642580 3.369147 3.991552 2.195619 2.194968 4.345447 2.782723 2.787416 3.504285 3.502630 1.108567 6.585566 8.947765 10.010422 4.199641 5.039511 2.524671 2.523108 5.005240 2.570598 3.793124 3.796872 2.578609 4.358734 3.794267 3.788477 4.358684 1.784369 0.000000 5.048450 3.246125 1.020660 2.524559 3.042388 2.687085 4.720542 3.516029 2.154811 4.420037 3.097162 4.184447 2.764404 4.759399 2.096815 3.983766 4.810691 3.366613 2.815650 5.806829 4.089835 2.966729 5.204508 4.851011 2.546349 4.121853 4.635497 4.855658 3.695416 2.148633 5.374348 5.500455 0.000000 2.921525 3.253439 2.547746 1.021457 4.893460 4.808521 6.882190 5.761614 4.020076 6.338511 5.095781 6.274670 5.028734 7.030167 2.117863 2.133697 2.843975 4.775663 4.638138 7.939383 6.226329 4.408543 7.070521 6.557601 4.318048 5.962807 6.497421 6.969985 5.867951 4.261255 7.674677 7.706052 2.300484 0.000000 2.998867 3.681569 4.395761 2.120006 6.278833 6.876647 8.595780 7.723495 5.714019 7.683295 6.689100 8.179451 7.264768 8.900936 3.276541 1.106203 2.169449 5.727464 6.808621 9.589224 8.220289 5.810230 8.249671 7.711376 5.915413 7.315946 8.217596 9.031605 8.208533 6.598563 9.705788 9.410279 4.516348 2.522759 0.000000 3.802768 2.316129 3.880252 2.066217 5.557330 6.217326 7.759494 7.420075 4.920566 6.759134 6.361571 7.312106 6.956140 8.355494 2.504449 1.107270 2.150039 4.947884 6.154416 8.651010 8.125320 4.703312 7.382006 6.561397 5.846488 7.011726 7.142663 8.238145 7.922072 6.532209 9.195379 8.886863 4.391561 2.984468 1.795147 0.000000 2.436461 3.552795 4.408354 2.757316 6.668387 6.317177 8.388049 8.081470 5.497756 7.783976 7.446807 7.488913 7.148229 9.022614 3.375709 2.197938 1.099346 6.431848 5.811024 9.269746 8.791405 5.223029 8.648400 7.553893 6.953307 8.339717 7.246470 8.187477 7.875735 6.653522 9.636100 9.793812 4.726371 3.142099 3.102327 2.544840 0.000000 2.433628 4.489186 5.607069 3.457930 7.746145 7.805778 9.750247 9.274222 6.807920 8.963531 8.437961 9.017576 8.506070 10.310803 4.399713 2.198089 1.100444 7.305547 7.426204 10.660214 9.906389 6.590906 9.703049 8.755135 7.813776 9.210123 8.814375 9.788109 9.317101 7.916299 11.014129 10.977270 5.864565 3.853068 2.513105 2.531347 1.818015 0.000000 1.0554843 0.1678383 0.1608040 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= 214 214 214 215 215 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11026 NPrTT= 54375 LenC2= 9776 LenP2D= 31893. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.27D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 212 212 212 212 212 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1151.42062818211 -1151.38333065950 0.037297522619 -1151.70595295231 -0.322622292814 -1151.64122948737 0.064723464942 -1151.78487843646 -0.143648949096 -1151.80019014066 -0.015311704193 -1151.80052295646 -0.000332815799 -1151.80055498234 -0.000032025882 -1151.80055959938 -0.000004617044 -1151.80119467758 -0.000635078195 -1151.80119940238 -0.000004724809 -1151.80119892279 0.000000479596 -1151.80119970655 -0.000000783760 -1151.80119972005 -0.000000013502 -1151.80119972883 -0.000000008779 -1151.80119972938 -0.000000000552 -1151.80119972943 -0.000000000045 -1151.80119972940 0.000000000025 -1151.80119973 18 1.147311596546e+03 -5.497325675606e+03 1.801423808988e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 402653184 MDV= 106986514 LenX= 106986514 LenY= 106937673 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.86794889e-01 -5.84965144e-01 3.12010433e-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 38 17 8 7 7 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 1 1 1 1 1 1 1 -0.012535650 -0.034706282 -0.011449536 -0.000715177 0.062406697 -0.010489029 -0.000365732 0.012732059 0.004196942 0.000295691 0.009111483 -0.008447030 -0.004211432 0.007212043 0.002350653 -0.003073919 0.004721563 -0.006517007 0.006944441 0.004547263 -0.002567711 0.002852057 -0.007859995 0.004429655 -0.009710117 -0.001379301 -0.007320336 0.001879034 0.003535308 0.001036560 0.000971401 -0.000599722 0.002410256 0.002673241 -0.000214565 -0.003678624 0.000636221 -0.002033206 -0.000502514 0.002902071 -0.000742992 0.000386372 0.000241938 -0.064914244 0.012211368 0.005529420 0.006033572 0.015719325 0.006599869 0.034097023 0.000768754 0.000822352 -0.001750940 -0.003518910 0.000625300 0.002144119 0.003416818 -0.002053212 -0.001311314 0.000768779 -0.000696035 0.001942056 -0.001186269 0.000460733 -0.010940921 0.006285636 0.002014271 -0.000389933 0.002588057 -0.001633017 0.001320009 -0.002043202 -0.003398839 -0.002692714 0.001036974 0.001380706 0.001088979 0.001150562 -0.001815234 0.002623355 -0.000137964 0.002122094 -0.002458715 -0.000918295 0.001289542 -0.000437494 -0.001608418 -0.003069662 -0.002833427 0.001827655 0.000902221 -0.002075088 -0.002794251 0.000918444 0.001281376 0.003035248 -0.003506145 -0.003182685 0.001075857 0.002753767 -0.003082916 0.001438425 0.000892422 0.002559995 -0.005761733 0.000365518 -0.010276120 -0.004294705 -0.000878596 -0.001759284 0.005478016 0.001590015 -0.001715041 0.001623625 0.064914244 0.010599692 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1151.81213439826 -1151.81227240383 -0.000138005576 -1151.81226940724 0.000002996596 -1151.81227334673 -0.000003939489 -1151.81271650876 -0.000443162028 -1151.81271967934 -0.000003170580 -1151.81271925671 0.000000422622 -1151.81271987255 -0.000000615840 -1151.81271991054 -0.000000037988 -1151.81271991420 -0.000000003655 -1151.81271991453 -0.000000000330 -1151.81271991451 0.000000000021 -1151.81271991452 -0.000000000017 -1151.81271991 13 1.146938340011e+03 -5.458029170309e+03 1.782031229780e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 402653184 MDV= 106986514 LenX= 106986514 LenY= 106937673 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -100.688665 -18.717304 -14.017832 -14.013191 -10.016550 -9.959232 -9.943907 -9.927253 -9.901684 -9.898611 -9.895939 -9.894341 -9.891999 -9.888786 -9.886521 -9.886355 -9.884355 -9.167358 -6.992770 -6.979857 -6.979361 -0.946543 -0.846636 -0.832639 -0.781174 -0.764403 -0.694558 -0.693105 -0.690545 -0.667298 -0.605749 -0.597937 -0.571352 -0.540180 -0.530829 -0.522989 -0.516533 -0.505222 -0.473133 -0.449235 -0.423859 -0.407224 -0.404359 -0.400056 -0.398524 -0.395743 -0.374075 -0.369165 -0.363180 -0.358356 -0.348961 -0.345037 -0.343534 -0.340712 -0.338502 -0.323768 -0.302583 -0.288947 -0.286948 -0.285115 -0.283227 -0.259813 -0.255113 -0.246413 -0.244327 -0.241438 -0.211193 -0.203454 -0.197598 -0.032065 0.015106 0.039721 0.073356 0.091268 0.096890 0.102907 0.103630 0.104118 0.107632 0.110419 0.122973 0.124198 0.133225 0.137341 0.144521 0.147804 0.152568 0.158111 0.162350 0.164700 0.173783 0.186232 0.191166 0.191535 0.194297 0.199965 0.201021 0.211223 0.212155 0.216475 0.223081 0.225715 0.231401 0.236977 0.244701 0.248516 0.263564 0.265090 0.271717 0.274463 0.284869 0.290233 0.293064 0.300231 0.305744 0.318374 0.322817 0.335961 0.348865 0.351385 0.359681 0.378062 0.387192 0.390463 0.405868 0.411205 0.420117 0.433201 0.436764 0.454258 0.462954 0.482819 0.485176 0.486167 0.493733 0.498611 0.507718 0.513839 0.514129 0.520465 0.540230 0.555905 0.561357 0.587200 0.595212 0.606650 0.653198 0.670534 0.675643 0.694183 0.702497 0.708311 0.727787 0.754095 0.765499 0.777634 0.783554 0.801483 0.824293 0.830743 0.841675 0.851577 0.861408 0.882787 0.911049 0.944105 0.957184 0.959793 0.977595 1.001893 1.020699 1.041111 1.053588 1.072229 1.074955 1.086129 1.098468 1.106583 1.121146 1.143865 1.151456 1.167848 1.177769 1.185995 1.195595 1.206946 1.215337 1.241206 1.259804 1.283029 1.309642 1.348734 1.369577 1.427598 1.453299 1.474918 1.498930 1.621077 1.711933 5.900712 5.911062 5.923342 8.638126 22.391564 22.446911 22.481343 22.593394 22.597062 22.602372 22.605218 22.677682 22.678292 22.683187 22.689793 22.691954 22.709743 31.486433 31.540434 41.569521 217.508694 137.017172 29.118181 22.046349 22.045320 15.960246 15.958015 15.958510 15.958849 15.958193 15.959191 15.959148 15.957374 15.958048 15.957332 15.957326 15.957530 15.957330 21.398251 20.480155 20.496865 20.497639 2.310404 2.201981 1.808242 1.396674 2.441212 1.486483 1.400758 1.509018 1.929335 1.595339 1.425730 1.645221 1.596072 1.342683 1.312526 1.420896 1.443921 1.085466 1.129568 1.201562 1.323706 1.306902 1.051752 1.236389 1.206222 1.264540 1.268286 1.239502 1.122826 1.423828 1.177490 1.353782 1.362841 1.585345 1.794082 1.392056 1.301485 1.308864 1.328108 1.258849 2.313825 2.305638 1.378635 1.367627 1.341427 2.110216 2.240774 1.864055 2.408396 2.267039 1.309459 1.239030 1.332586 1.254754 1.231336 1.106651 1.162698 1.120191 1.139885 1.393338 1.167109 1.184828 0.978463 1.353886 1.283359 1.311760 1.352009 1.535877 1.475259 1.429879 1.332237 1.324703 1.372409 1.442156 1.358527 1.181015 1.499230 1.201031 1.558755 1.563514 1.566294 1.677301 1.576965 1.852507 1.174168 1.187949 1.625393 1.602267 1.480864 1.483493 1.253658 1.272449 1.277548 1.333485 1.595760 1.764105 1.588382 1.660709 1.802260 2.040152 2.500767 1.916589 2.396408 2.074856 1.964857 2.326811 2.176145 2.137328 2.512031 2.425960 2.356113 2.337142 2.290361 2.127456 2.617667 2.427583 2.772670 2.198068 2.183197 2.371759 2.182279 2.355681 2.222862 2.158527 2.901704 1.956568 2.269064 1.661484 1.624738 2.681759 2.734735 2.471596 2.047643 2.121521 2.432869 2.092994 2.708257 2.931470 2.263922 2.485574 3.000391 2.778988 2.808181 2.966469 3.116362 3.059397 3.028295 3.081766 2.949131 3.049483 3.099388 3.117672 2.914321 3.013780 3.021171 2.844427 2.792580 2.766529 2.843164 2.785696 2.823531 2.799749 2.786809 2.753289 2.811596 2.817308 2.773556 2.785905 2.865216 2.814915 2.959418 2.872649 3.652613 3.230793 3.006086 3.140458 3.726736 5.075643 16.522379 16.540228 16.548104 34.750304 57.397279 57.422445 57.408242 57.407649 57.395346 57.415767 57.412682 57.399258 57.360207 57.396791 57.385106 57.385629 57.390271 80.073265 80.073678 105.845836 561.684170 1.146938340011D+03 PT3957.300S 2018-03-25T14:50:48.000+02:00 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 38 Cl O N N 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 H H H H H H H -0.030357 -0.267013 -0.425050 -0.383584 -0.123535 -0.134845 -0.088354 -0.077177 -0.084111 -0.480561 -0.500644 -0.478627 -0.504045 -0.475388 0.251441 -0.379982 -0.596935 0.236196 0.221371 0.198003 0.198616 0.257157 0.199658 0.213317 0.200164 0.208206 0.211434 0.200793 0.211150 0.192697 0.202734 0.202702 0.279948 0.283287 0.245032 0.256785 0.294478 0.265038 0.00000 -9.95923 -9.94391 -9.92725 -9.90168 -9.89861 -9.89594 -9.89434 -9.89200 -9.88879 -9.88652 -9.88636 -9.88436 -9.16736 -6.99277 -6.97986 -6.97936 -0.94654 -0.84664 -0.83264 -0.78117 -0.76440 -0.69456 -0.69310 -0.69054 -0.66730 -0.60575 -0.59794 -0.57135 -0.54018 -0.53083 -0.52299 -0.51653 -0.50522 -0.47313 -0.44924 -0.42386 -0.40722 -0.40436 -0.40006 -0.39852 -0.39574 -0.37407 -0.36917 -0.36318 -0.35836 -0.34896 -0.34504 -0.34353 -0.34071 -0.33850 -0.32377 -0.30258 -0.28895 -0.28695 -0.28512 -0.28323 -0.25981 -0.25511 -0.24641 -0.24433 -0.24144 -0.21119 -0.20345 -0.19760 -0.03207 0.01511 0.03972 0.07336 0.09127 0.09689 0.10291 0.10363 0.10412 0.10763 0.11042 0.12297 0.12420 0.13323 0.13734 0.14452 0.14780 0.15257 0.15811 0.16235 0.16470 0.17378 0.18623 0.19117 0.19153 0.19430 0.19996 0.20102 0.21122 0.21215 0.21648 0.22308 0.22571 0.23140 0.23698 0.24470 0.24852 0.26356 0.26509 0.27172 0.27446 0.28487 0.29023 0.29306 0.30023 0.30574 0.31837 0.32282 0.33596 0.34887 0.35139 0.35968 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 36 H 1S 2S 37 H 1S 2S 38 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74382 1.22405 0.97380 1.01277 1.07810 0.93200 1.80109 1.78387 1.80256 0.22804 0.22925 0.22799 0.89540 0.67805 0.91355 0.96468 0.60753 0.99459 1.13250 0.85924 0.96863 0.85714 1.28302 1.00863 1.09614 0.45714 0.23237 0.42376 1.15910 0.83118 0.81454 0.73447 0.96529 0.96645 1.19278 0.17469 0.12207 0.48718 1.15910 0.83127 0.81641 0.70536 0.94988 0.96611 1.20869 0.13502 0.14937 0.48402 1.17433 0.81408 0.72049 0.59356 0.86971 0.87211 0.87091 0.05429 0.06504 0.09336 1.17432 0.81409 0.71821 0.60380 0.87859 0.85204 0.88365 0.08441 0.01286 0.13585 1.17433 0.81417 0.72004 0.58450 0.88781 0.86537 0.85617 0.09957 0.05099 0.03340 1.17434 0.81417 0.71993 0.58413 0.85571 0.89176 0.86079 0.02128 0.11198 0.04415 1.17436 0.81406 0.72657 0.60594 0.78335 0.91366 0.88966 -0.00582 0.09766 0.04262 1.17430 0.81418 0.72027 0.65429 0.87318 0.88924 0.89418 0.11794 0.17281 0.16134 1.17429 0.81418 0.71984 0.65240 0.89932 0.87139 0.88639 0.19969 0.10222 0.16283 1.17430 0.81417 0.72061 0.65258 0.86738 0.90464 0.88290 0.10690 0.19824 0.14694 1.17430 0.81417 0.71992 0.65357 0.89010 0.87907 0.88436 0.19030 0.15134 0.12849 1.17430 0.81419 0.72090 0.64915 0.87798 0.87314 0.90303 0.15631 0.10549 0.18961 1.17449 0.81444 0.79228 0.12222 0.85250 0.86228 0.77875 0.09991 0.05923 0.16150 1.17428 0.81432 0.73199 0.60493 0.80743 0.93784 0.90314 0.03413 0.21010 0.11944 1.17451 0.81408 0.73997 0.75571 0.93526 0.68872 0.94680 0.20412 0.09650 0.19167 0.51726 0.24380 0.51753 0.26576 0.51896 0.28316 0.51920 0.28304 0.51306 0.22613 0.51443 0.28898 0.51453 0.27677 0.51527 0.28522 0.51455 0.28394 0.51473 0.27747 0.51477 0.28871 0.51424 0.27878 0.51759 0.30241 0.51514 0.28762 0.51502 0.28653 0.49863 0.22007 0.49410 0.21414 0.51194 0.24830 0.50026 0.23269 0.50887 0.21003 0.50979 0.22632 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 38 Cl O N N 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 H H H H H H H -0.091141 -0.318569 -0.447750 -0.405220 -0.127881 -0.157824 -0.086357 -0.078244 -0.042054 -0.471720 -0.482557 -0.468659 -0.485627 -0.464102 0.282398 -0.337595 -0.547334 0.238938 0.216709 0.197879 0.197762 0.260816 0.196592 0.208696 0.199518 0.201504 0.207794 0.196513 0.206982 0.179996 0.197238 0.198445 0.281306 0.291762 0.239756 0.267045 0.281099 0.263887 0.00000 5.88111654e-01 -7.14942967e-01 1.18358382e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4948 -1.8172 0.3008 2.3722 -109.7918 -114.2805 -109.3501 -5.1440 -3.9402 -1.8378 1.3490 -3.1397 1.7907 -5.1440 -3.9402 -1.8378 147.1679 12.4258 5.4595 51.2013 73.5020 23.7487 41.5822 12.7523 1.2466 7.6017 -7658.9765 -918.0984 -656.3741 -466.9407 -111.1144 -14.6851 -50.5617 13.0425 -40.7040 -1405.3643 -1328.6942 -255.9361 -34.7468 -5.6241 -25.7276 0 -1151.8127199 4.066E-9 3.305E-5 1.0029292,-2.3342924,1.3313632,-3.8244203,-2.9294359,-1.3663675 C01 [X(C13H21Cl1N2O1)] 0.5881117 -0.714943 0.1183584 @ -0.000020928 -0.000100113 0.000018943 -0.000004096 -0.000146761 -0.000013803 -0.000030362 -0.000035383 0.000053932 -0.000000901 -0.000071010 0.000028904 -0.000002462 0.000021552 -0.000007831 -0.000009517 -0.000020254 0.000007868 0.000001112 -0.000001586 -0.000011073 -0.000004176 0.000006541 0.000012045 0.000036468 0.000013175 -0.000022716 -0.000005710 0.000002222 -0.000024632 0.000001849 0.000013894 -0.000002015 0.000000490 -0.000012571 -0.000005308 0.000004337 0.000002256 0.000013072 -0.000002884 0.000008306 -0.000001993 0.000045979 0.000203440 -0.000033278 -0.000058536 0.000020373 -0.000041132 0.000048225 0.000089972 0.000053526 0.000000485 0.000011497 -0.000018603 -0.000003899 -0.000022512 0.000006733 -0.000005626 -0.000003472 -0.000021678 0.000007705 0.000019511 0.000020176 -0.000003529 -0.000017030 -0.000012901 0.000006281 0.000024924 -0.000025681 -0.000002157 0.000007881 -0.000031249 0.000002993 0.000025887 0.000007368 0.000006870 0.000034611 0.000000288 -0.000007805 -0.000023240 -0.000021532 -0.000000516 -0.000022549 -0.000007576 -0.000000358 -0.000011244 0.000019481 0.000002060 -0.000004156 0.000026961 0.000005000 -0.000000172 0.000003292 0.000006211 0.000017642 -0.000003093 -0.000000405 0.000006317 -0.000005641 -0.000005274 0.000002880 0.000021145 0.000009464 0.000011004 0.000009288 -0.000002244 -0.000003421 0.000004216 -0.000006882 -0.000030737 0.000007652 -0.000007263 -0.000017673 -0.000003155 235.60489999999987 AuxInfo=1/0/N:17,16,14,10,12,11,13,7,8,5,6,9,15,1,4,3,2/E:(4,5,6,7)(8,9)(10,11)/CRV:13.3,17.1/rA:38ClO1NNCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s5s6;s5s7;s5s8;s6s7;s6s8;s7s8;s2s3s4;s4;s1s16;s5;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s3;s4;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000278329 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C13H21ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 235.60489999999987 0 1 AuxInfo=1/0/N:17,16,14,10,12,11,13,7,8,5,6,9,15,1,4,3,2/E:(4,5,6,7)(8,9)(10,11)/CRV:13.3,17.1/rA:38ClO1NNCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s5s6;s5s7;s5s8;s6s7;s6s8;s7s8;s2s3s4;s4;s1s16;s5;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s3;s4;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9422.inp" -scrdir="/scratch/" chk=000278329-Freq.chk nprocshared=4 mem=3GB #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 000278329 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 35 16 14 14 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 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 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 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 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| 0.000830 0.000169 0.075279 0.027848 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.348350e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1377.2469186830 220 504 220 69 69 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 38 38 38 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 0 235.60489999999987 AuxInfo=1/0/N:17,16,14,10,12,11,13,7,8,5,6,9,15,1,4,3,2/E:(4,5,6,7)(8,9)(10,11)/CRV:13.3,17.1/rA:38ClO1NNCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s5s6;s5s7;s5s8;s6s7;s6s8;s7s8;s2s3s4;s4;s1s16;s5;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s3;s4;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.168065 0.000000 5.210717 2.341831 0.000000 3.238476 2.343477 2.354201 0.000000 7.668929 3.548180 2.532897 4.561416 0.000000 7.228575 4.258630 2.501340 4.787075 2.541967 0.000000 9.505463 5.549958 4.367456 6.677274 2.540725 2.543812 0.000000 8.550938 5.642853 3.711298 5.872880 2.541521 2.544509 2.539266 0.000000 6.592496 2.859384 1.474849 3.737288 1.561204 1.555918 2.968865 3.000006 0.000000 9.016163 4.565920 3.859400 5.956032 1.553454 2.977103 1.553060 2.974765 2.524855 0.000000 7.998859 4.672834 3.092480 5.033128 1.552097 2.974032 2.976157 1.554292 2.556349 2.535960 0.000000 8.647902 5.138023 3.839712 6.131695 2.974840 1.554586 1.553163 2.973590 2.522000 2.534037 3.582132 0.000000 7.593274 5.241511 3.079394 5.251432 2.978188 1.555638 2.971837 1.553852 2.561143 3.583891 2.534582 2.529727 0.000000 9.777025 6.329712 4.717011 7.010114 2.977086 2.982145 1.553453 1.553993 3.596477 2.534733 2.538328 2.535617 2.533958 0.000000 4.468951 1.273852 1.389949 1.403266 3.370089 3.744840 5.435122 5.009900 2.498970 4.656359 4.146889 4.935239 4.468116 5.950149 0.000000 2.821808 2.830298 3.714959 1.460676 5.735293 6.124187 7.919277 7.274714 4.982746 7.062867 6.326932 7.383280 6.693698 8.359405 2.488119 0.000000 1.905312 3.766153 4.596665 2.500437 6.847204 6.769471 8.795940 8.251880 5.838647 8.092290 7.492046 8.029276 7.434945 9.309438 3.477384 1.529932 0.000000 7.498849 3.078831 2.731491 4.276949 1.106245 3.493996 3.505586 3.509639 2.177730 2.193529 2.197442 3.970086 3.976913 3.985189 3.122821 5.262709 6.503816 0.000000 6.724777 4.363725 2.694739 4.690898 3.502062 1.107872 3.508219 3.511272 2.182946 3.976774 3.975166 2.193649 2.198126 3.987626 3.794231 5.975314 6.377258 4.331560 0.000000 10.510262 6.385323 5.405526 7.689922 3.504384 3.505670 1.107883 3.503536 3.965044 2.189828 3.980177 2.187822 3.972909 2.190168 6.402501 8.883185 9.731736 4.352863 4.352244 0.000000 8.997167 6.523764 4.488049 6.468868 3.505518 3.507014 3.503431 1.108071 4.005419 3.977907 2.192143 3.975520 2.188988 2.190522 5.778282 7.882936 8.878458 4.358575 4.357034 4.350384 0.000000 6.699235 2.451547 2.069518 3.925707 2.175150 2.188517 3.290064 3.975596 1.106431 2.704428 3.500855 2.716805 3.515804 4.286569 2.561320 4.955842 5.697402 2.498576 2.531531 4.093615 5.029431 0.000000 9.822659 5.292046 4.700251 6.673520 2.192453 3.987506 2.195948 3.367497 3.496682 1.108431 2.784322 3.503448 4.333477 2.783083 5.426244 7.731091 8.872074 2.530942 5.030597 2.525478 4.188425 3.719287 0.000000 9.053164 4.293076 4.106501 6.040224 2.194960 3.374147 2.197550 3.986960 2.763510 1.108375 3.503668 2.788159 4.337407 3.504951 4.660972 7.002262 7.948870 2.517515 4.190140 2.523016 5.032503 2.475344 1.782509 0.000000 7.232652 4.495118 2.784130 4.373313 2.199659 3.374857 3.990346 2.199573 2.820740 3.507912 1.109112 4.338583 2.791857 3.508757 3.752880 5.673230 6.871361 2.530094 4.193240 5.036274 2.524647 3.831407 3.795029 4.361767 0.000000 8.882097 5.383496 4.083075 5.849926 2.190142 3.985510 3.371842 2.196074 3.518849 2.784187 1.108173 4.334124 3.503459 2.788905 4.987269 7.052518 8.317840 2.531892 5.029496 4.194769 2.525551 4.340062 2.572496 3.792003 1.778488 0.000000 8.682301 4.910265 4.090020 6.219426 3.373706 2.196054 2.195895 3.986179 2.762760 2.787156 4.336216 1.108256 3.500298 3.504460 4.947267 7.334048 7.886377 4.183797 2.521127 2.518476 5.030640 2.491199 3.798068 2.581918 5.067338 5.061924 0.000000 9.234087 6.127919 4.670800 6.940329 3.983451 2.191550 2.195620 3.362425 3.491980 3.503208 4.329028 1.108481 2.770068 2.782083 5.833757 8.228828 8.772179 5.023036 2.524647 2.523341 4.180919 3.734797 4.358514 3.800333 5.058223 5.056910 1.784347 0.000000 8.250664 6.214187 4.064449 6.172407 3.982977 2.188154 3.352470 2.197123 3.517841 4.323646 3.504561 2.762657 1.108327 2.775442 5.441499 7.613205 8.229345 5.026075 2.525710 4.168860 2.529181 4.350963 5.049415 5.049735 3.806528 4.359679 3.772454 2.539491 0.000000 6.792211 5.128627 2.801885 4.656480 3.405750 2.217802 3.997567 2.197535 2.855467 4.361082 2.804232 3.513717 1.110935 3.504709 4.144386 6.116395 6.834913 4.224039 2.544912 5.038866 2.507612 3.875776 5.081631 5.092145 2.602949 3.809395 4.375248 3.783966 1.773296 0.000000 10.321886 7.175246 5.432203 7.745278 3.989193 3.379866 2.196695 2.196655 4.349006 3.504367 3.507135 2.788154 2.784506 1.108882 6.732357 9.133644 9.980340 5.038422 4.205618 2.522250 2.521918 5.014465 3.793874 4.360846 4.363435 3.799197 3.796524 2.574427 2.564945 3.785866 0.000000 10.535827 6.892196 5.436816 7.642580 3.369147 3.991553 2.195619 2.194968 4.345448 2.782723 2.787416 3.504286 3.502631 1.108568 6.585567 8.947765 10.010423 4.199642 5.039512 2.524672 2.523108 5.005241 2.570598 3.793124 3.796872 2.578609 4.358735 3.794267 3.788478 4.358685 1.784369 0.000000 5.048449 3.246124 1.020659 2.524558 3.042388 2.687085 4.720542 3.516030 2.154811 4.420037 3.097162 4.184447 2.764404 4.759399 2.096815 3.983765 4.810690 3.366613 2.815651 5.806830 4.089835 2.966729 5.204508 4.851010 2.546349 4.121853 4.635497 4.855658 3.695416 2.148633 5.374348 5.500456 0.000000 2.921525 3.253440 2.547745 1.021457 4.893459 4.808521 6.882190 5.761614 4.020077 6.338511 5.095781 6.274670 5.028735 7.030167 2.117863 2.133697 2.843975 4.775662 4.638138 7.939383 6.226329 4.408543 7.070521 6.557600 4.318047 5.962806 6.497420 6.969985 5.867950 4.261255 7.674677 7.706052 2.300483 0.000000 2.998868 3.681569 4.395761 2.120007 6.278833 6.876647 8.595780 7.723495 5.714019 7.683295 6.689099 8.179451 7.264769 8.900936 3.276542 1.106204 2.169449 5.727463 6.808622 9.589224 8.220289 5.810231 8.249671 7.711375 5.915414 7.315946 8.217596 9.031605 8.208533 6.598563 9.705788 9.410279 4.516348 2.522760 0.000000 3.802768 2.316129 3.880251 2.066217 5.557330 6.217325 7.759494 7.420074 4.920566 6.759134 6.361571 7.312105 6.956140 8.355493 2.504449 1.107270 2.150038 4.947883 6.154416 8.651010 8.125319 4.703312 7.382006 6.561396 5.846488 7.011726 7.142663 8.238145 7.922072 6.532209 9.195378 8.886863 4.391560 2.984468 1.795148 0.000000 2.436460 3.552796 4.408353 2.757317 6.668387 6.317176 8.388048 8.081470 5.497756 7.783976 7.446807 7.488912 7.148229 9.022613 3.375709 2.197939 1.099347 6.431848 5.811024 9.269745 8.791404 5.223028 8.648399 7.553892 6.953307 8.339716 7.246469 8.187477 7.875734 6.653522 9.636100 9.793812 4.726370 3.142100 3.102328 2.544840 0.000000 2.433628 4.489186 5.607069 3.457931 7.746145 7.805778 9.750247 9.274222 6.807920 8.963531 8.437960 9.017576 8.506070 10.310804 4.399713 2.198089 1.100444 7.305546 7.426205 10.660214 9.906389 6.590907 9.703049 8.755135 7.813777 9.210123 8.814375 9.788109 9.317101 7.916298 11.014129 10.977270 5.864565 3.853069 2.513106 2.531348 1.818015 0.000000 C13H21ClN2O 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 0 235.60489999999987 AuxInfo=1/0/N:17,16,14,10,12,11,13,7,8,5,6,9,15,1,4,3,2/E:(4,5,6,7)(8,9)(10,11)/CRV:13.3,17.1/rA:38ClO1NNCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s5s6;s5s7;s5s8;s6s7;s6s8;s7s8;s2s3s4;s4;s1s16;s5;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s3;s4;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0554844 0.1678383 0.1608040 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= 11026 NPrTT= 54375 LenC2= 9776 LenP2D= 31893. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.27D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 212 212 212 212 212 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1151.43385509592 -1151.33218817363 0.101666922291 -1151.68318925492 -0.351001081294 -1151.62545424314 0.057735011781 -1151.76131938195 -0.135865138812 -1151.81238420698 -0.051064825033 -1151.81278274146 -0.000398534474 -1151.81292830573 -0.000145564271 -1151.81293422354 -0.000005917812 -1151.81243267606 0.000501547480 -1151.81243410194 -0.000001425875 -1151.81243371556 0.000000386378 -1151.81243469194 -0.000000976381 -1151.81243476337 -0.000000071430 -1151.81243476599 -0.000000002621 -1151.81243476646 -0.000000000472 -1151.81243476648 -0.000000000017 -1151.81243476650 -0.000000000020 -1151.81243477 18 1.146939897013e+03 -5.458030901492e+03 1.782031651030e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063859. IVT= 166834 IEndB= 166834 NGot= 402653184 MDV= 106986146 LenX= 106986146 LenY= 106937305 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= 24310 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300908182. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 1.73D+02 5.39D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 5.49D+01 2.50D+00. 114 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 1.62D-01 2.84D-02. 114 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 7.52D-05 5.98D-04. 61 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 5.28D-09 4.58D-06. 3 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 2.91D-13 3.52D-08. 1 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 2.93D-16 1.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 521 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.822 -1.356 149.581 -4.729 4.145 126.867 259.579 -7.535 279.778 -10.337 18.835 212.008 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2752.700S 2018-03-25T15:02:28.000+02:00 -100.68866 -18.71729 -14.01782 -14.01319 -10.01654 -9.95924 -9.94391 -9.92725 -9.90167 -9.89858 -9.89591 -9.89433 -9.89199 -9.88877 -9.88651 -9.88632 -9.88434 -9.16736 -6.99277 -6.97986 -6.97936 -0.94654 -0.84663 -0.83264 -0.78115 -0.76440 -0.69455 -0.69311 -0.69055 -0.66730 -0.60575 -0.59794 -0.57135 -0.54018 -0.53082 -0.52299 -0.51653 -0.50522 -0.47311 -0.44921 -0.42385 -0.40721 -0.40436 -0.40002 -0.39853 -0.39574 -0.37408 -0.36917 -0.36318 -0.35836 -0.34897 -0.34503 -0.34354 -0.34071 -0.33851 -0.32377 -0.30259 -0.28895 -0.28696 -0.28512 -0.28323 -0.25981 -0.25511 -0.24641 -0.24433 -0.24144 -0.21118 -0.20344 -0.19760 -0.03207 0.01512 0.03973 0.07339 0.09127 0.09689 0.10291 0.10364 0.10413 0.10765 0.11042 0.12298 0.12423 0.13323 0.13739 0.14452 0.14780 0.15258 0.15811 0.16235 0.16470 0.17379 0.18623 0.19118 0.19154 0.19430 0.19998 0.20104 0.21124 0.21217 0.21648 0.22308 0.22571 0.23142 0.23698 0.24471 0.24855 0.26356 0.26510 0.27172 0.27446 0.28488 0.29024 0.29307 0.30024 0.30575 0.31837 0.32283 0.33597 0.34887 0.35140 0.35968 0.37807 0.38722 0.39048 0.40591 0.41129 0.42011 0.43330 0.43681 0.45427 0.46297 0.48283 0.48519 0.48617 0.49378 0.49865 0.50774 0.51390 0.51417 0.52048 0.54024 0.55592 0.56139 0.58722 0.59522 0.60664 0.65323 0.67062 0.67572 0.69419 0.70256 0.70834 0.72787 0.75407 0.76558 0.77769 0.78354 0.80151 0.82431 0.83077 0.84178 0.85159 0.86143 0.88284 0.91107 0.94418 0.95725 0.95977 0.97760 1.00191 1.02073 1.04108 1.05356 1.07224 1.07495 1.08615 1.09849 1.10658 1.12115 1.14388 1.15151 1.16783 1.17776 1.18600 1.19560 1.20696 1.21540 1.24122 1.25987 1.28307 1.30969 1.34873 1.36957 1.42759 1.45332 1.47489 1.49896 1.62108 1.71194 5.90069 5.91105 5.92336 8.63812 22.39158 22.44693 22.48134 22.59341 22.59707 22.60239 22.60524 22.67770 22.67831 22.68320 22.68982 22.69197 22.70976 31.48644 31.54044 41.56954 217.50869 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 38 Cl O N N 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 H H H H H H H -0.091110 -0.318644 -0.447801 -0.405153 -0.128324 -0.156962 -0.085356 -0.076679 -0.041756 -0.471505 -0.482891 -0.469297 -0.486663 -0.465063 0.282509 -0.337649 -0.547405 0.238972 0.216538 0.197854 0.197633 0.260722 0.196419 0.208612 0.199552 0.201449 0.207849 0.196471 0.207002 0.180139 0.197232 0.198444 0.281294 0.291732 0.239759 0.267047 0.281117 0.263912 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 Cl O N N C C C C C C C C C C C C C -0.091110 -0.318644 -0.166507 -0.113421 0.110648 0.059575 0.112498 0.120955 0.218966 -0.066474 -0.081889 -0.064978 -0.099521 -0.069387 0.282509 0.169157 -0.002376 0.00000 -5.76294107e-01 -6.55375057e-01 -3.30743447e-01 1.90822124e+02 -1.35610697e+00 1.49580968e+02 -4.72904981e+00 4.14467415e+00 1.26866737e+02 -29.0295 -13.4382 -3.8018 -0.0017 0.0010 0.0013 16.3870 36.1500 45.6914 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 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|A|A|A 15.8421 28.5445 36.1184 60.0023 77.1093 101.4111 183.1147 233.3352 236.6304 266.5455 301.1678 321.5749 347.8880 364.9471 372.6254 419.7184 424.3332 433.6338 445.1294 462.4572 533.3933 564.9168 591.6678 628.2302 635.1291 663.8054 687.9233 709.9168 756.2974 789.0212 800.9501 813.1251 848.6992 867.8655 869.8897 901.1883 914.9168 927.7646 955.6943 961.8389 978.6985 986.3952 1015.5564 1036.4275 1038.0477 1044.5251 1067.2392 1071.3736 1093.1341 1099.4667 1101.1071 1106.7579 1110.9849 1114.5376 1151.3344 1175.0676 1186.1118 1208.2539 1213.4446 1240.2963 1253.1335 1268.9373 1287.2482 1292.0493 1298.3466 1299.2450 1304.6735 1314.7261 1322.5353 1324.6433 1338.0071 1343.8457 1350.9275 1355.6699 1362.7326 1366.8330 1376.1583 1433.9393 1439.0690 1451.3622 1456.6344 1461.8123 1469.6714 1471.9383 1484.4691 1502.6370 1624.0748 2947.3396 2962.3669 2964.4476 2965.8087 2967.0813 2993.1524 2993.6170 2994.3053 3002.7582 3009.3556 3014.8907 3018.3681 3020.1150 3024.7453 3027.4798 3029.8750 3051.9212 3063.3312 3152.0428 3544.3199 3551.7392 5.1728 4.1517 6.8347 6.6652 4.8641 3.3417 5.6617 4.8802 4.5471 2.0547 1.9433 1.6762 1.9367 2.3722 2.3742 2.3048 2.0028 2.5417 2.7619 2.8841 1.4087 4.0502 4.2159 3.6209 3.7635 3.5800 4.1490 9.7477 4.1183 2.8727 2.5329 2.7419 2.1194 1.5592 1.5960 2.0645 2.0892 2.1921 2.2506 2.2027 2.1989 2.3298 4.5636 1.9524 1.7968 1.7815 1.5605 2.0838 1.7702 1.3574 1.8198 1.2588 1.0122 1.0356 1.5619 1.2469 1.8772 1.0993 1.3268 1.3948 1.6957 1.7530 1.8794 1.9348 1.4715 1.8055 1.9274 1.4661 1.3224 1.3139 1.3979 1.4433 1.4374 1.4859 1.5975 1.3714 1.4123 1.1547 1.1024 1.2816 1.1503 1.1014 1.0998 1.1710 1.1224 2.1049 5.1148 1.0643 1.0632 1.0615 1.0614 1.0605 1.0837 1.0615 1.0824 1.0866 1.0945 1.0857 1.1000 1.1024 1.0923 1.1017 1.0992 1.0929 1.0660 1.1119 1.0772 1.0763 0.0008 0.0020 0.0053 0.0141 0.0170 0.0202 0.1119 0.1565 0.1500 0.0860 0.1038 0.1021 0.1381 0.1861 0.1942 0.2392 0.2125 0.2816 0.3224 0.3634 0.2361 0.7615 0.8696 0.8420 0.8945 0.9294 1.1568 2.8945 1.3879 1.0537 0.9574 1.0681 0.8994 0.6919 0.7116 0.9878 1.0304 1.1117 1.2111 1.2006 1.2409 1.3356 2.7731 1.2357 1.1407 1.1452 1.0472 1.4092 1.2463 0.9668 1.3000 0.9085 0.7361 0.7579 1.2199 1.0144 1.5560 0.9455 1.1511 1.2642 1.5689 1.6631 1.8349 1.9031 1.4615 1.7957 1.9330 1.4931 1.3628 1.3584 1.4745 1.5357 1.5456 1.6090 1.7478 1.5095 1.5758 1.3989 1.3451 1.5906 1.4380 1.3867 1.3996 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