Gaussian 09 GINC-KIMIK2033 CBGUSER 000207074 EM64L-G09RevD.01 9-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 293.6623999999998 0 1 AuxInfo=1/0/N:16,22,14,13,21,11,9,10,20,18,7,8,17,5,6,19,12,4,15,1,3,2/E:(7,8)(11,12)/CRV:9.3,10.3,13.3,16.3,17.3,19.3/rA:52ClONCCCCCCCCC3CCC3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s3;s3;s7;s8;s9s10;s4;s6;s6;s2s12;s13;s12;s15;s1s17;s18s19;s2;s21;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s16;s16;s17;s18;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18396.inp" -scrdir="/scratch/" chk=000207074.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000207074 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 35 16 14 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 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 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 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 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 16 17 17 18 18 19 20 21 21 21 22 22 22 19 15 21 5 7 8 5 6 12 23 24 25 13 14 26 9 27 28 10 29 30 11 31 32 11 33 34 35 36 15 17 16 37 38 39 40 41 18 42 43 44 19 45 20 46 20 47 22 48 49 50 51 52 1.7273 1.3773 1.4642 1.5002 1.5 1.5015 1.5527 1.5559 1.5124 1.1224 1.1114 1.1136 1.5444 1.5336 1.1226 1.5378 1.1122 1.111 1.5384 1.1108 1.1115 1.5336 1.1045 1.1086 1.5337 1.1087 1.1043 1.106 1.1053 1.4258 1.3939 1.5263 1.1088 1.108 1.0973 1.0963 1.0945 1.3985 1.0956 1.0961 1.0957 1.4026 1.0926 1.4012 1.0851 1.3897 1.0895 1.5162 1.1034 1.1033 1.096 1.0988 1.0993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 15 5 5 7 5 5 5 6 6 12 3 3 3 4 4 24 4 4 4 13 13 14 3 3 3 9 9 27 3 3 3 10 10 29 7 7 7 11 11 31 8 8 8 11 11 33 9 9 9 10 10 35 4 4 15 6 6 6 16 16 37 6 6 6 39 39 40 2 2 12 13 13 13 42 42 43 12 12 19 15 15 20 1 1 17 18 18 19 2 2 2 22 22 48 21 21 21 50 50 51 2 3 3 3 4 4 4 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 7 8 8 6 12 23 12 23 23 4 24 25 24 25 25 13 14 26 14 26 26 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 11 33 34 33 34 34 10 35 36 35 36 36 15 17 17 16 37 38 37 38 38 39 40 41 40 41 41 12 18 18 42 43 44 43 44 44 19 45 45 20 46 46 17 20 20 19 47 47 22 48 49 48 49 49 50 51 52 51 52 52 118.389 111.2119 110.8142 110.8069 111.1635 110.3574 107.4072 110.8173 107.9245 109.0555 108.6736 113.6519 109.7728 110.256 108.7157 105.6513 112.1662 110.9914 107.3844 110.6135 107.1379 108.344 109.9724 107.7796 112.6941 109.4116 109.9049 106.9715 109.8601 112.78 107.7167 109.8094 109.2911 107.2816 111.1101 109.6823 109.2298 110.6322 109.6085 106.4595 111.1097 109.2016 109.7145 109.5167 110.612 106.5715 109.7951 110.1762 110.2061 110.1973 110.1936 106.2192 122.613 119.81 117.5768 114.7096 109.116 108.538 109.2489 109.2692 105.5615 111.3815 111.5568 111.2159 107.2107 107.8047 107.4605 113.9725 124.0632 121.9626 111.0195 111.5668 111.7051 107.3245 107.5648 107.4381 120.0895 120.1259 119.7832 119.3966 121.5856 119.0178 118.6798 119.1716 122.1486 118.8234 120.2517 120.9249 102.9548 108.54 108.4376 112.8008 112.8467 110.8076 111.3575 111.3433 111.2753 108.0739 108.0407 106.5447 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D138 D139 D140 D141 D142 D143 21 21 15 15 15 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 6 6 6 12 12 12 23 23 23 5 5 5 12 12 12 23 23 23 5 5 6 6 23 23 4 4 4 14 14 14 26 26 26 4 4 4 13 13 13 26 26 26 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 4 4 17 17 4 4 15 15 6 6 6 37 37 37 38 38 38 2 2 12 12 12 12 45 45 15 15 46 46 1 1 17 17 2 2 2 48 48 48 49 49 49 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 15 15 21 21 21 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 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 11 11 11 11 11 11 11 11 11 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 12 18 22 48 49 4 24 25 4 24 25 9 27 28 9 27 28 10 29 30 10 29 30 3 24 25 3 24 25 3 24 25 13 14 26 13 14 26 13 14 26 15 17 15 17 15 17 16 37 38 16 37 38 16 37 38 39 40 41 39 40 41 39 40 41 11 31 32 11 31 32 11 31 32 11 33 34 11 33 34 11 33 34 10 35 36 10 35 36 10 35 36 9 35 36 9 35 36 9 35 36 2 18 2 18 19 45 19 45 42 43 44 42 43 44 42 43 44 20 46 20 46 1 20 1 20 19 47 19 47 18 47 18 47 50 51 52 50 51 52 50 51 52 178.1839 -2.2815 -178.7186 -58.9456 61.5024 -93.2193 29.9411 148.0026 143.0576 -93.7819 24.2795 176.3975 57.1951 -60.6033 -59.8752 -179.0777 63.1239 -176.1494 60.997 -57.1933 59.8955 -62.9581 178.8517 -151.1662 83.6564 -31.7254 85.4579 -39.7195 -155.1013 -33.311 -158.4885 86.1298 -174.4529 61.249 -57.0032 -51.3405 -175.6386 66.1092 68.0058 -56.2923 -174.5445 62.9757 -116.8424 -60.6011 119.5808 -179.2653 0.9166 -61.1647 61.762 176.3249 63.3431 -173.7303 -59.1674 -178.7613 -55.8347 58.7282 -58.6961 61.0612 -178.9767 176.1286 -64.1141 55.848 58.9734 178.7307 -61.3071 57.4998 -179.8676 -63.5418 175.6992 -61.6681 54.6577 -67.1234 55.5093 171.8351 -57.5936 63.3146 179.7773 66.995 -172.0968 -55.6341 -175.5781 -54.6699 61.7928 -55.0185 66.5275 -176.5792 -177.1008 -55.5548 61.3385 65.8002 -172.6538 -55.7605 55.1047 -66.4286 176.6729 -65.6179 172.8488 55.9504 177.2138 55.6805 -61.2179 -0.8429 179.6116 178.9791 -0.5665 -179.6882 0.7326 0.4847 -179.0945 -178.0669 62.2696 -58.0059 59.0779 -60.5856 179.1389 -55.9523 -175.6159 64.1087 -179.2661 0.6999 0.2327 -179.8013 179.9087 -0.0846 -0.5106 179.496 0.1841 -179.8981 -179.7828 0.135 179.7448 -0.1724 -0.2619 179.8209 179.8422 -59.4642 59.2373 63.0581 -176.2483 -57.5468 -63.4732 57.2205 175.922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 306 312 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 52 52 52 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= 19306 NPrTT= 94946 LenC2= 17284 LenP2D= 53428. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 4.67D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00253 0.00296 0.00348 0.00411 0.00446 0.00515 0.00550 0.00558 0.00669 0.00716 0.01139 0.01257 0.01482 0.01753 0.02011 0.02090 0.02108 0.02119 0.02128 0.02140 0.02147 0.02198 0.02792 0.02897 0.03538 0.03798 0.03984 0.04283 0.04351 0.04461 0.04738 0.04765 0.04875 0.04902 0.05041 0.05073 0.05277 0.05402 0.05455 0.05478 0.05500 0.05578 0.05603 0.05682 0.05772 0.05836 0.05876 0.05891 0.06035 0.06185 0.06574 0.07861 0.07919 0.07958 0.08159 0.08867 0.08980 0.09082 0.09254 0.09437 0.11049 0.11864 0.11932 0.12558 0.12943 0.13590 0.15215 0.15287 0.15557 0.15838 0.15914 0.15949 0.15984 0.16000 0.16006 0.16012 0.16026 0.16108 0.16129 0.16209 0.17033 0.17924 0.19244 0.19871 0.20994 0.21233 0.21863 0.22474 0.22980 0.23204 0.23999 0.24555 0.25035 0.25124 0.26331 0.26471 0.27465 0.27813 0.28163 0.28554 0.28930 0.29359 0.29986 0.30325 0.30715 0.31141 0.31332 0.31571 0.31749 0.31789 0.32239 0.32424 0.32477 0.32580 0.32694 0.32764 0.32805 0.32859 0.33017 0.33046 0.33143 0.33227 0.33273 0.33322 0.33349 0.33553 0.33775 0.33835 0.33939 0.34134 0.34158 0.34192 0.34335 0.34368 0.34515 0.34721 0.34871 0.35047 0.35578 0.36553 0.37042 0.40036 0.42428 0.43549 0.45558 0.46236 0.47486 0.49951 0.59732 RFO step: Lambda=-1.28388999D-07. 1 2 3 0.00149030 0.00000109 0.00000000 0.00000043 0.00000012 0.00000012 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 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 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 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 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 D138 D139 D140 D141 D142 D143 3.45850 2.66611 2.78894 2.80051 2.80246 2.80094 2.95419 2.96820 2.89098 2.09607 2.08661 2.11003 2.94154 2.93092 2.09344 2.91689 2.09013 2.12452 2.91443 2.12527 2.08999 2.92144 2.09277 2.09209 2.92133 2.09225 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-0.00016 0.00000 0.00003 0.00019 -0.00010 0.00001 -0.00026 -0.00015 0.00017 0.00006 0.00001 -0.00010 0.00017 0.00010 0.00018 0.00026 0.00019 0.00027 0.00022 0.00015 0.00023 3.45850 2.66605 2.78879 2.80059 2.80235 2.80112 2.95389 2.96822 2.89099 2.09609 2.08669 2.11005 2.94152 2.93083 2.09345 2.91676 2.09013 2.12456 2.91441 2.12527 2.09002 2.92152 2.09273 2.09211 2.92134 2.09227 2.09259 2.09817 2.09104 2.70171 2.67102 2.92185 2.09171 2.09697 2.08785 2.09138 2.09091 2.67521 2.08962 2.08831 2.08845 2.66027 2.06793 2.67139 2.06585 2.64990 2.06655 2.88539 2.09656 2.09700 2.08857 2.08529 2.08516 2.06313 1.98275 1.97167 1.94678 1.95070 1.90853 1.87090 2.00532 1.86228 1.85847 1.96083 1.89923 1.93967 1.88827 1.90878 1.86377 1.97630 1.93691 1.87162 1.92847 1.85686 1.88901 1.93594 1.88890 1.94493 1.92002 1.89958 1.87347 1.94057 1.93444 1.90024 1.90235 1.91910 1.86568 1.93413 1.91066 1.89400 1.93170 1.91053 1.88167 1.92887 1.89771 1.91154 1.91153 1.93175 1.88151 1.92109 1.90887 1.92865 1.90711 1.93024 1.86695 2.15008 2.08348 2.04880 2.02127 1.90233 1.87930 1.90097 1.89854 1.85432 1.96120 1.94624 1.92507 1.87579 1.87367 1.87823 2.02625 2.14220 2.11472 1.92718 1.94857 1.95249 1.87103 1.87506 1.88600 2.11164 2.07874 2.09272 2.10211 2.11245 2.06862 2.07750 2.08213 2.12355 2.06546 2.10567 2.11205 1.86557 1.91091 1.91108 1.94055 1.94103 1.89444 1.92016 1.93341 1.93255 1.89230 1.89273 1.89160 3.14096 -0.00564 3.13998 -1.03947 1.03558 -2.60227 -0.51172 1.53577 1.44086 -2.75178 -0.70428 3.00328 0.89550 -1.16054 -1.02714 -3.13492 1.09222 -2.99234 1.17196 -0.87542 1.03224 -1.08664 -3.13403 -2.83903 1.34724 -0.67661 1.20376 -0.89315 -2.91700 -0.80430 -2.90121 1.35812 -2.91096 1.19172 -0.86812 -0.72308 -2.90358 1.31976 1.33227 -0.84824 -2.90807 1.18841 -1.90856 -1.02126 2.16497 -3.07875 0.10747 -1.10581 1.04419 3.04866 1.07925 -3.05394 -1.04946 3.12590 -1.00729 0.99718 -1.11440 0.99301 3.07888 2.96156 -1.21420 0.87166 0.93485 3.04227 -1.15505 0.98285 3.11832 -1.11539 3.07213 -1.07558 0.97389 -1.16294 0.97253 3.02201 -0.98706 1.11155 -3.11973 1.15047 -3.03410 -0.98220 -3.09290 -0.99428 1.05762 -0.94122 1.15419 -3.07823 -3.06438 -0.96897 1.08179 1.14715 -3.04063 -0.98986 0.94053 -1.15594 3.07661 -1.14978 3.03694 0.98630 3.06129 0.96482 -1.08582 0.02452 -3.11215 3.12232 -0.01436 3.11186 -0.01585 0.01233 -3.11538 -3.12117 1.08229 -1.03381 1.01130 -1.06843 3.09866 -1.00273 -3.08246 1.08463 -3.12973 0.01031 0.00661 -3.13653 -3.14013 -0.00255 -0.01253 3.12505 0.00354 -3.14115 -3.13654 0.00195 3.13196 -0.00652 -0.00561 3.13909 3.13977 -1.05143 1.04778 1.05508 -3.13612 -1.03691 -1.05824 1.03375 3.13296 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000015 0.008631 0.001490 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.054532e-07 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 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 16 17 17 18 18 19 20 21 21 21 22 22 22 19 15 21 5 7 8 5 6 12 23 24 25 13 14 26 9 27 28 10 29 30 11 31 32 11 33 34 35 36 15 17 16 37 38 39 40 41 18 42 43 44 19 45 20 46 20 47 22 48 49 50 51 52 1.8302 1.4108 1.4758 1.482 1.483 1.4822 1.5633 1.5707 1.5298 1.1092 1.1042 1.1166 1.5566 1.551 1.1078 1.5436 1.106 1.1242 1.5423 1.1246 1.106 1.546 1.1074 1.1071 1.5459 1.1072 1.1074 1.1103 1.1065 1.4297 1.4135 1.5462 1.1069 1.1097 1.1048 1.1067 1.1065 1.4157 1.1058 1.1051 1.1052 1.4078 1.0943 1.4136 1.0932 1.4023 1.0936 1.5269 1.1094 1.1097 1.1052 1.1035 1.1034 -DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 15 5 5 7 5 5 5 6 6 12 3 3 3 4 4 24 4 4 4 13 13 14 3 3 3 9 9 27 3 3 3 10 10 29 7 7 7 11 11 31 8 8 8 11 11 33 9 9 9 10 10 35 4 4 15 6 6 6 16 16 37 6 6 6 39 39 40 2 2 12 13 13 13 42 42 43 12 12 19 15 15 20 1 1 17 18 18 19 2 2 2 22 22 48 21 21 21 50 50 51 2 3 3 3 4 4 4 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 7 8 8 6 12 23 12 23 23 4 24 25 24 25 25 13 14 26 14 26 26 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 11 33 34 33 34 34 10 35 36 35 36 36 15 17 17 16 37 38 37 38 38 39 40 41 40 41 41 12 18 18 42 43 44 43 44 44 19 45 45 20 46 46 17 20 20 19 47 47 22 48 49 48 49 49 50 51 52 51 52 52 118.2204 113.6103 112.9866 111.5481 111.757 109.3417 107.1909 114.9051 106.7054 106.4927 112.367 108.8115 111.1405 108.1836 109.3571 106.7801 113.2436 110.9699 107.2317 110.4996 106.39 108.227 110.9217 108.2328 111.4349 110.0026 108.8426 107.337 111.1841 110.833 108.8747 108.9977 109.9573 106.9 110.8193 109.4787 108.5084 110.6788 109.4684 107.8102 110.5119 108.7333 109.5247 109.524 110.6788 107.8042 110.0718 109.3706 110.5096 109.2682 110.5891 106.9664 123.1931 119.3725 117.3876 115.8123 108.997 107.6756 108.9187 108.7774 106.24 112.3643 111.5124 110.3 107.4748 107.3551 107.615 116.094 122.7431 121.1621 110.4208 111.6439 111.8691 107.2027 107.4326 108.0599 120.9897 119.105 119.9004 120.4433 121.0356 118.5211 119.0322 119.3 121.6674 118.3447 120.6436 121.0114 106.897 109.4893 109.4896 111.1808 111.2151 108.5428 110.0249 110.7767 110.7223 108.4198 108.4446 108.3794 -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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D137 D138 D139 D140 D141 D142 21 21 15 15 15 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 6 6 6 12 12 12 23 23 23 5 5 5 12 12 12 23 23 23 5 5 6 6 23 23 4 4 4 14 14 14 26 26 26 4 4 4 13 13 13 26 26 26 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 4 4 17 17 4 4 15 15 6 6 6 37 37 37 38 38 38 2 2 12 12 12 12 45 45 15 15 46 46 1 1 17 17 2 2 2 48 48 48 49 49 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 15 15 21 21 21 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 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 11 11 11 11 11 11 11 11 11 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 12 18 22 48 49 4 24 25 4 24 25 9 27 28 9 27 28 10 29 30 10 29 30 3 24 25 3 24 25 3 24 25 13 14 26 13 14 26 13 14 26 15 17 15 17 15 17 16 37 38 16 37 38 16 37 38 39 40 41 39 40 41 39 40 41 11 31 32 11 31 32 11 31 32 11 33 34 11 33 34 11 33 34 10 35 36 10 35 36 10 35 36 9 35 36 9 35 36 9 35 36 2 18 2 18 19 45 19 45 42 43 44 42 43 44 42 43 44 20 46 20 46 1 20 1 20 19 47 19 47 18 47 18 47 50 51 52 50 51 52 50 51 180.0361 -0.2767 179.832 -59.6326 59.2553 -149.0563 -29.2763 88.0283 82.5671 -157.6529 -40.3483 172.0504 51.2865 -66.5134 -58.8389 -179.6027 62.5973 -171.4147 67.1847 -50.1256 59.1461 -62.2545 -179.5647 -162.6585 77.1971 -38.7459 68.9796 -51.1648 -167.1077 -46.0786 -166.223 77.834 -166.7701 68.2855 -49.7216 -41.4275 -166.3719 75.621 76.3561 -48.5883 -166.5954 68.0645 -109.3804 -58.526 124.0291 -176.4297 6.1254 -63.3742 59.8164 174.6594 61.8238 -174.9856 -60.1426 179.0846 -57.7249 57.1181 -63.9022 56.8415 176.3547 169.6209 -69.6354 49.8778 53.4989 174.2426 -66.2442 56.2959 178.6551 -63.9233 176.0072 -61.6336 55.788 -66.6506 55.7087 173.1302 -56.5659 63.6766 -178.7539 65.9016 -173.8559 -56.2864 -177.2193 -56.9768 60.5927 -53.9256 66.1322 -176.3663 -175.5831 -55.5253 61.9762 65.7198 -174.2224 -56.7209 53.8988 -66.221 176.2926 -65.8688 174.0114 56.525 175.4069 55.2871 -62.1994 1.3872 -178.3053 178.8796 -0.813 178.2939 -0.8995 0.7018 -178.4915 -178.8648 61.9745 -59.2678 57.9036 -61.2571 177.5006 -57.4864 -176.6472 62.1105 -179.3035 0.5985 0.3682 -179.7298 -179.9068 -0.1459 -0.7198 179.0412 0.2087 -179.9752 -179.6957 0.1204 179.438 -0.3774 -0.3224 179.8623 179.8856 -60.2482 60.0232 60.4364 -179.6974 -59.426 -60.6454 59.2208 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 293.6623999999998 AuxInfo=1/0/N:16,22,14,13,21,11,9,10,20,18,7,8,17,5,6,19,12,4,15,1,3,2/E:(7,8)(11,12)/CRV:9.3,10.3,13.3,16.3,17.3,19.3/rA:52ClONCCCCCCCCC3CCC3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s3;s3;s7;s8;s9s10;s4;s6;s6;s2s12;s13;s12;s15;s1s17;s18s19;s2;s21;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s16;s16;s17;s18;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2398508 0.1979132 0.1596078 -9.94627 -9.90930 -9.90910 -9.90809 -9.90370 -9.90294 -9.89909 -9.89882 -9.89709 -9.89110 -9.88445 -9.87940 -9.87889 -9.87692 -9.87584 -9.86784 -9.86638 -9.17644 -7.00164 -6.98830 -6.98788 -0.98390 -0.82281 -0.81900 -0.77105 -0.73702 -0.71238 -0.70751 -0.69331 -0.66568 -0.65888 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5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 1.4470 -2.5333 2.9894 4.1771 -135.8743 -148.3783 -135.0941 -1.5952 7.6979 0.9155 3.9079 -8.5961 4.6881 -1.5952 7.6979 0.9155 -11.4323 -83.5151 51.6224 -6.4319 -21.5997 36.1818 15.7774 -17.9714 26.9343 4.3217 -4877.2657 -3928.9120 -2238.9344 -219.2808 103.9578 -209.7978 54.1784 109.2021 -9.1902 -1421.4040 -1139.5673 -993.7597 6.6469 56.8134 -79.1325 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 293.6623999999998 AuxInfo=1/0/N:16,22,14,13,21,11,9,10,20,18,7,8,17,5,6,19,12,4,15,1,3,2/E:(7,8)(11,12)/CRV:9.3,10.3,13.3,16.3,17.3,19.3/rA:52ClONCCCCCCCCC3CCC3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s3;s3;s7;s8;s9s10;s4;s6;s6;s2s12;s13;s12;s15;s1s17;s18s19;s2;s21;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s16;s16;s17;s18;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2280707 0.1946046 0.1596927 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= 275 277 277 277 278 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 19306 NPrTT= 94946 LenC2= 17230 LenP2D= 52972. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 5.18D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 277 278 278 279 279 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1330.25548471952 -1330.39539192639 -0.139907206870 -1330.72976714407 -0.334375217674 -1330.72372706823 0.006040075838 -1330.74145013355 -0.017723065320 -1330.74363312585 -0.002182992299 -1330.74369087536 -0.000057749509 -1330.74370022917 -0.000009353817 -1330.74351255974 0.000187669437 -1330.74351281957 -0.000000259836 -1330.74351307141 -0.000000251837 -1330.74351345973 -0.000000388315 -1330.74351348354 -0.000000023811 -1330.74351348434 -0.000000000801 -1330.74351348444 -0.000000000098 -1330.74351348450 -0.000000000065 -1330.74351348450 0.000000000000 -1330.74351348 17 1.325620459484e+03 -7.296978392112e+03 2.550861779118e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306118. IVT= 270942 IEndB= 270942 NGot= 939524096 MDV= 73286619 LenX= 73286619 LenY= 73203234 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.69284075e-01 -9.96659374e-01 1.17613788e+00 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 17 8 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009528482 0.042774754 -0.018740436 0.003619315 -0.008945966 0.005974206 -0.001561098 -0.012592714 0.016078319 0.004161274 -0.004939697 -0.000889028 -0.006482465 0.000438925 -0.008214273 0.008121151 -0.006773642 0.006324520 0.003091998 0.007687450 -0.012907201 0.001389265 0.005925724 -0.011918592 0.001286607 0.005865922 0.001320057 -0.002897564 -0.004619286 -0.003188134 -0.005713368 0.002439705 -0.000405444 -0.001390291 0.001270769 -0.002355344 0.008284184 -0.000069309 0.005402666 -0.002027563 -0.001239832 -0.000128630 -0.006983967 0.001172205 -0.010428714 -0.000871828 0.002134559 -0.003631951 -0.000004692 0.004993663 -0.002471976 0.002117688 0.000423321 0.003417935 0.002922865 -0.022084128 0.007002615 0.004383676 0.003558761 0.005775188 -0.005068299 -0.005640415 -0.005898977 0.003436834 -0.006751430 0.005270324 0.002953491 -0.002930871 0.010214994 -0.003219872 0.001441503 -0.000704351 -0.004931763 0.007440411 0.001409797 -0.004593495 0.002692260 -0.008889748 -0.004038754 -0.004162250 0.001441463 -0.000553676 -0.004898767 0.004590764 0.000500383 -0.001122904 0.006097930 0.000392881 0.001625820 0.002357729 0.000282372 0.001050621 0.002334365 0.000858242 -0.001646849 -0.000086169 0.001872399 0.000221241 0.000879010 -0.001312991 -0.002278892 0.000764987 0.001261197 -0.001541759 0.002211797 -0.001312825 0.000610661 -0.000348916 -0.000454582 -0.000133275 -0.000573876 0.000160756 -0.001289032 -0.000375906 -0.001420312 -0.005027471 0.000108500 -0.003669211 0.001712179 -0.005003551 0.005876910 -0.004574583 -0.001483407 0.004672936 0.002843713 -0.003251743 -0.003178462 0.004243963 0.000700197 -0.001787337 -0.003817761 -0.004322855 -0.000804716 -0.000352714 -0.000921950 0.003039935 -0.000715615 0.004627479 0.000698953 0.002965895 0.000728828 0.003716529 0.000862248 0.003349088 0.002201330 0.000908464 0.004909348 0.003456161 -0.001400209 0.005066366 -0.003681887 0.001336658 0.001564915 0.002730170 0.000907976 -0.002782214 0.042774754 0.006029264 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1330.76043103636 -1330.76054171936 -0.000110683002 -1330.76063890707 -0.000097187708 -1330.76063786153 0.000001045536 -1330.76064069064 -0.000002829114 -1330.76064073215 -0.000000041501 -1330.76064083284 -0.000000100692 -1330.76064083331 -0.000000000470 -1330.76064083351 -0.000000000201 -1330.76064083353 -0.000000000017 -1330.76064083 10 1.324812558854e+03 -7.239761593949e+03 2.522736942293e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306118. IVT= 270942 IEndB= 270942 NGot= 939524096 MDV= 73286619 LenX= 73286619 LenY= 73203234 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= 41616 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 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 V V V V V V V V V -100.690593 -18.792864 -13.974585 -9.963968 -9.962265 -9.952764 -9.914117 -9.913516 -9.911166 -9.907431 -9.907194 -9.906921 -9.905731 -9.900044 -9.899121 -9.890891 -9.883476 -9.882174 -9.881273 -9.879617 -9.874880 -9.871248 -9.169618 -6.995296 -6.981622 -6.981447 -0.967706 -0.830122 -0.798955 -0.757055 -0.732067 -0.707633 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1.974338 2.396653 2.110866 2.210037 2.242728 2.134001 1.970696 2.188274 2.268298 2.210247 2.059862 2.148226 1.918484 2.332734 2.124056 1.980266 2.185272 2.240588 2.677411 2.126602 2.582501 2.252643 2.284584 2.644508 2.395521 2.661829 2.076947 2.272274 2.617554 2.603147 2.762181 2.713361 2.659426 2.877693 2.653031 2.785428 2.957434 2.814348 2.835042 2.883432 2.988393 2.998310 3.012019 2.984000 2.942793 2.969486 2.932616 2.937334 2.869783 2.778013 2.769123 2.683310 2.631478 2.743694 2.752427 2.854994 2.863146 2.645065 2.643906 2.854893 2.794855 2.689224 2.826140 2.773530 2.769109 2.825385 2.757861 2.816416 2.845618 2.787982 2.747329 2.904948 2.708511 2.693039 2.889461 2.961632 2.797039 2.817119 2.804512 2.928164 2.834636 3.011067 2.996807 2.986435 3.555970 3.826118 5.488393 16.519621 16.515408 16.581523 34.866626 57.406157 57.408337 57.406181 57.414567 57.411329 57.407010 57.412816 57.396636 57.383046 57.398180 57.401399 57.382008 57.388688 57.385953 57.385106 57.396451 57.399369 57.387947 57.388125 80.072230 105.840886 561.938505 1.324812558854D+03 PT26620.600S Thu Nov 9 13:30:40 2017 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 0.74380 1.22406 0.97425 1.00996 1.08490 0.92512 1.80197 1.78724 1.79998 0.22753 0.22807 0.22741 0.91208 0.73182 0.88978 0.95054 0.61604 0.89590 1.13229 0.85934 0.94005 0.91404 1.22255 1.10356 1.12544 0.39162 0.30230 0.28895 1.15953 0.83070 0.83753 0.79342 0.88824 0.94254 1.14306 0.06549 0.09743 0.32316 1.17431 0.81388 0.72157 0.65046 0.88482 0.86123 0.88475 0.03723 0.03332 0.13338 1.17433 0.81403 0.72509 0.70837 0.80544 0.89454 0.92839 0.05230 0.15228 0.21082 1.17433 0.81407 0.71936 0.59244 0.86125 0.85401 0.89805 0.05210 0.02937 0.08868 1.17434 0.81414 0.73107 0.63844 0.91391 0.85751 0.85537 0.11477 0.12009 0.14959 1.17436 0.81419 0.73274 0.62677 0.83953 0.85121 0.93018 0.05897 0.13634 0.20841 1.17428 0.81422 0.72372 0.62101 0.85686 0.88698 0.92206 0.05424 0.15245 0.20070 1.17428 0.81422 0.72425 0.61777 0.87690 0.88886 0.89914 0.10494 0.12950 0.16592 1.17428 0.81427 0.72456 0.60510 0.89324 0.87592 0.89461 0.16493 0.09735 0.15591 1.17434 0.81377 0.75404 0.39964 0.81237 0.93364 0.85907 0.09395 -0.12129 -0.12321 1.17429 0.81418 0.72287 0.63302 0.88361 0.90379 0.87321 0.15845 0.14132 0.08486 1.17421 0.81425 0.72379 0.70743 0.91690 0.89620 0.90974 0.22257 0.19718 0.20947 1.17436 0.81374 0.76891 0.32297 0.86750 0.80384 0.89618 0.11832 -0.00734 0.01368 1.17420 0.81435 0.72484 0.68059 0.91876 0.91653 0.88996 0.22803 0.22008 0.16522 1.17433 0.81391 0.74885 0.53272 0.83426 0.91334 0.89255 0.22512 0.03523 0.24334 1.17426 0.81403 0.74407 0.53839 0.85036 0.91226 0.89970 0.24865 -0.00673 0.20250 1.17433 0.81393 0.74644 0.64265 0.88372 0.82103 0.90375 0.17748 -0.03928 0.06900 1.17433 0.81403 0.74758 0.53909 0.82596 0.93908 0.87111 0.15279 0.12697 0.04461 1.17440 0.81416 0.74969 0.60750 0.87888 0.92953 0.78337 0.13773 0.08626 0.08814 1.17420 0.81430 0.72600 0.68801 0.93649 0.86056 0.93395 0.22504 0.11845 0.21996 0.50827 0.25681 0.51254 0.24023 0.51556 0.29030 0.50995 0.24146 0.51515 0.24842 0.51507 0.30634 0.51547 0.31263 0.51613 0.27765 0.51538 0.29388 0.51173 0.28285 0.51168 0.28560 0.51568 0.29445 0.51487 0.29515 0.51658 0.27203 0.51499 0.26532 0.51586 0.29286 0.51753 0.27487 0.51569 0.26544 0.51561 0.26584 0.51502 0.26835 0.51796 0.24780 0.51629 0.26327 0.51391 0.21526 0.51982 0.22915 0.51471 0.23623 0.51650 0.27052 0.51678 0.27142 0.51154 0.27515 0.51010 0.25761 0.50996 0.25781 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 39 40 41 42 43 44 45 46 47 48 49 50 51 52 Cl O N 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 H H H H H H H H H H H H H H H H H 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5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 0.74383 1.22403 0.97454 1.01036 1.08583 0.92940 1.80072 1.78832 1.79861 0.22791 0.22851 0.22794 0.89271 0.73873 0.86724 0.94536 0.69740 0.90130 1.13233 0.85934 0.94074 0.92250 1.19930 1.11736 1.11321 0.37208 0.34384 0.28781 1.15937 0.83088 0.82652 0.76228 0.91637 1.19343 0.90744 0.06344 0.37615 0.03036 1.17433 0.81388 0.72093 0.65953 0.87411 0.85456 0.89105 0.08280 0.01546 0.11618 1.17433 0.81406 0.72664 0.69108 0.82161 0.87700 0.92969 0.07194 0.17725 0.17250 1.17435 0.81410 0.72094 0.59437 0.85529 0.84877 0.89846 0.03512 0.04468 0.06617 1.17436 0.81420 0.73252 0.62403 0.90134 0.90880 0.81243 0.13264 0.16856 0.09250 1.17434 0.81419 0.73133 0.62707 0.85863 0.89816 0.86969 0.07778 0.16906 0.13796 1.17429 0.81422 0.72401 0.62390 0.86773 0.89617 0.89445 0.07533 0.17052 0.15287 1.17429 0.81422 0.72399 0.62673 0.88048 0.89918 0.87926 0.09910 0.16768 0.13093 1.17431 0.81428 0.72426 0.61293 0.88366 0.91352 0.85527 0.15989 0.20012 0.06010 1.17438 0.81381 0.75406 0.41666 0.81980 0.91797 0.84674 0.02292 -0.11866 -0.10450 1.17431 0.81419 0.72251 0.64701 0.87699 0.90432 0.86732 0.15729 0.13910 0.08989 1.17425 0.81428 0.72286 0.71414 0.91027 0.89123 0.90093 0.22527 0.20156 0.21022 1.17442 0.81375 0.76641 0.37976 0.85942 0.81206 0.86701 0.10535 0.00630 0.03372 1.17424 0.81436 0.72305 0.69289 0.91531 0.91025 0.87954 0.23177 0.22101 0.16294 1.17437 0.81394 0.75252 0.54043 0.84043 0.90088 0.88064 0.22211 0.01446 0.25492 1.17430 0.81406 0.74459 0.54288 0.85477 0.90066 0.88686 0.24176 -0.00463 0.20838 1.17447 0.81395 0.74341 0.67405 0.86734 0.80496 0.86938 0.14576 -0.03579 0.06907 1.17436 0.81405 0.74916 0.55005 0.82670 0.93954 0.85416 0.13031 0.14496 0.06227 1.17442 0.81420 0.74694 0.61027 0.85952 0.93409 0.78683 0.12773 0.10393 0.08808 1.17422 0.81432 0.72499 0.69255 0.93051 0.86432 0.92407 0.22192 0.12953 0.21066 0.51794 0.28013 0.51460 0.24330 0.51522 0.29043 0.51588 0.25313 0.51770 0.27212 0.51073 0.32644 0.51016 0.32029 0.51905 0.27923 0.51404 0.29904 0.51171 0.27953 0.51182 0.28203 0.51402 0.29690 0.51312 0.30044 0.51565 0.27114 0.51553 0.26265 0.51502 0.29894 0.51323 0.27341 0.51167 0.27585 0.51077 0.27371 0.51114 0.27536 0.51379 0.24894 0.51274 0.26828 0.51275 0.23012 0.51647 0.23833 0.51220 0.23767 0.51460 0.27614 0.51457 0.27710 0.50753 0.28193 0.50852 0.26211 0.50839 0.26053 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 39 40 41 42 43 44 45 46 47 48 49 50 51 52 Cl O N 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 H H H H H H H H H H H H H H H H H -0.082741 -0.288510 -0.066239 -0.202838 -0.456090 -0.052257 -0.361382 -0.358222 -0.393501 -0.395859 -0.398334 0.456817 -0.392931 -0.765001 0.181819 -0.725362 -0.394701 -0.363620 -0.126600 -0.245575 -0.245998 -0.687091 0.201932 0.242100 0.194354 0.230989 0.210184 0.162828 0.169546 0.201727 0.186920 0.208755 0.206153 0.189080 0.186443 0.213205 0.221817 0.186044 0.213362 0.212478 0.215512 0.213495 0.237270 0.218979 0.257129 0.245205 0.250134 0.209256 0.208322 0.210538 0.229370 0.231086 0.00000 5.42500444e-01 -1.07415584e+00 1.05410450e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3789 -2.7302 2.6793 4.0662 -133.0741 -150.9094 -135.0065 0.9255 9.4541 3.7500 6.5892 -11.2461 4.6568 0.9255 9.4541 3.7500 14.0768 -81.0588 75.6863 8.5741 -18.4881 44.8401 18.4200 -21.9448 40.6599 5.8870 -4960.5739 -3799.6925 -2500.9859 -45.3072 135.8451 -11.3084 147.6780 129.5798 61.0718 -1421.1613 -1183.0515 -1044.9643 30.8434 51.1729 -21.3681 0 -1330.7606408 9.845E-9 1.615E-5 4.8989182,-8.3611702,3.462252,0.6881118,7.0289024,2.7880363 C01 [X(C19H30Cl1N1O1)] 0.5425004 -1.0741558 1.0541045 @ 0.000002658 0.000000015 -0.000001977 0.000015273 -0.000010957 0.000027983 0.000014621 0.000065269 0.000051158 -0.000075768 -0.000020433 0.000059500 0.000039139 -0.000023995 -0.000029530 -0.000000867 -0.000020857 0.000003157 -0.000018868 0.000018479 -0.000026274 -0.000023116 -0.000016129 -0.000011724 0.000038872 -0.000021132 0.000009359 0.000009097 -0.000026506 0.000003963 -0.000021537 -0.000004408 -0.000017061 0.000019779 0.000019481 -0.000037475 -0.000002815 -0.000002594 0.000008322 0.000027821 0.000011875 0.000008104 -0.000008373 -0.000002352 0.000020000 -0.000005412 -0.000003354 0.000001378 0.000000746 -0.000026420 0.000007322 -0.000001847 -0.000019599 0.000002325 0.000004017 -0.000012465 0.000005903 -0.000000994 0.000012744 -0.000000563 -0.000014318 0.000041898 -0.000031263 -0.000011338 0.000005714 -0.000019880 0.000010038 0.000012649 -0.000006556 0.000015307 0.000001712 0.000017041 -0.000016667 -0.000001149 -0.000006714 0.000010421 0.000005264 0.000007943 0.000011782 0.000004156 -0.000001705 -0.000012963 -0.000008495 -0.000002219 0.000002233 -0.000003611 -0.000012435 0.000001873 -0.000007541 -0.000009922 0.000009038 -0.000006103 -0.000013463 -0.000007642 0.000009380 -0.000004816 0.000001470 0.000006871 -0.000008497 0.000005949 -0.000004891 -0.000005234 0.000002709 0.000000189 -0.000001818 -0.000004028 0.000005535 0.000005717 -0.000009948 0.000009419 0.000007415 -0.000003127 -0.000000906 0.000004957 -0.000000466 -0.000005204 -0.000002903 0.000003023 0.000001672 -0.000013851 -0.000003147 0.000002299 0.000007789 0.000004943 -0.000004847 -0.000000494 -0.000002459 0.000005144 0.000001385 -0.000004992 -0.000003002 0.000004416 0.000002992 -0.000009643 -0.000002108 0.000010947 -0.000005772 0.000003656 -0.000004282 0.000003111 -0.000003822 -0.000001002 0.000010959 -0.000006207 -0.000000418 0.000001485 0.000008149 -0.000006708 0.000018206 -0.000004125 -0.000005742 0.000001810 0.000002469 0.000004097 -0.000002971 0.000003223 293.6623999999998 AuxInfo=1/0/N:16,22,14,13,21,11,9,10,20,18,7,8,17,5,6,19,12,4,15,1,3,2/E:(7,8)(11,12)/CRV:9.3,10.3,13.3,16.3,17.3,19.3/rA:52ClONCCCCCCCCC3CCC3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s3;s3;s7;s8;s9s10;s4;s6;s6;s2s12;s13;s12;s15;s1s17;s18s19;s2;s21;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s16;s16;s17;s18;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000207074 EM64L-G09RevD.01 9-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C19H30ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 293.6623999999998 0 1 AuxInfo=1/0/N:16,22,14,13,21,11,9,10,20,18,7,8,17,5,6,19,12,4,15,1,3,2/E:(7,8)(11,12)/CRV:9.3,10.3,13.3,16.3,17.3,19.3/rA:52ClONCCCCCCCCC3CCC3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s3;s3;s7;s8;s9s10;s4;s6;s6;s2s12;s13;s12;s15;s1s17;s18s19;s2;s21;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s16;s16;s17;s18;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20402.inp" -scrdir="/scratch/" chk=000207074-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 000207074 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 35 16 14 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 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 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 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| 0.000592 0.000119 0.110207 0.023950 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.245999e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2061.4514644512 288 660 288 88 88 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 52 52 52 1.00e+00 60 F C19H30ClNO 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 293.6623999999998 AuxInfo=1/0/N:16,22,14,13,21,11,9,10,20,18,7,8,17,5,6,19,12,4,15,1,3,2/E:(7,8)(11,12)/CRV:9.3,10.3,13.3,16.3,17.3,19.3/rA:52ClONCCCCCCCCC3CCC3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s3;s3;s7;s8;s9s10;s4;s6;s6;s2s12;s13;s12;s15;s1s17;s18s19;s2;s21;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s16;s16;s17;s18;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2280707 0.1946046 0.1596927 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= 19306 NPrTT= 94946 LenC2= 17230 LenP2D= 52972. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 5.18D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 273 274 274 275 276 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1330.29418396700 -1330.42229128045 -0.128107313447 -1330.74603349724 -0.323742216788 -1330.74066568155 0.005367815691 -1330.75822681930 -0.017561137750 -1330.76062857604 -0.002401756741 -1330.76069377686 -0.000065200822 -1330.76070661817 -0.000012841309 -1330.76051739383 0.000189224336 -1330.76051789001 -0.000000496174 -1330.76051797881 -0.000000088799 -1330.76051849792 -0.000000519110 -1330.76051853042 -0.000000032507 -1330.76051853181 -0.000000001384 -1330.76051853213 -0.000000000323 -1330.76051853220 -0.000000000065 -1330.76051853217 0.000000000022 -1330.76051853 17 1.324812995310e+03 -7.239761787645e+03 2.522736809351e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878306602. IVT= 271426 IEndB= 271426 NGot= 939524096 MDV= 73286135 LenX= 73286135 LenY= 73202750 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= 41616 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 939523284 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878050249. 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.76D-14 1.00D-09 XBig12= 3.68D+02 9.25D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.76D-14 1.00D-09 XBig12= 8.78D+01 1.78D+00. 156 vectors produced by pass 2 Test12= 1.76D-14 1.00D-09 XBig12= 4.52D-01 9.24D-02. 156 vectors produced by pass 3 Test12= 1.76D-14 1.00D-09 XBig12= 1.93D-04 9.27D-04. 72 vectors produced by pass 4 Test12= 1.76D-14 1.00D-09 XBig12= 2.79D-08 1.30D-05. 3 vectors produced by pass 5 Test12= 1.76D-14 1.00D-09 XBig12= 1.55D-12 1.51D-07. 2 vectors produced by pass 6 Test12= 1.76D-14 1.00D-09 XBig12= 1.10D-15 2.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 701 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.954 10.604 248.844 17.271 2.647 208.680 319.811 18.429 442.167 58.639 11.047 352.236 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7066.700S Thu Nov 9 14:00:21 2017 -100.69059 -18.79289 -13.97459 -9.96397 -9.96227 -9.95275 -9.91412 -9.91352 -9.91118 -9.90742 -9.90719 -9.90691 -9.90574 -9.90004 -9.89912 -9.89088 -9.88346 -9.88217 -9.88126 -9.87961 -9.87487 -9.87124 -9.16962 -6.99530 -6.98162 -6.98145 -0.96772 -0.83012 -0.79895 -0.75705 -0.73206 -0.70763 -0.70616 -0.68905 -0.66912 -0.65728 -0.64558 -0.62651 -0.58648 -0.58439 -0.56049 -0.55113 -0.54312 -0.53314 -0.51392 -0.48895 -0.48000 -0.47142 -0.43760 -0.43556 -0.42637 -0.42394 -0.40595 -0.40093 -0.39683 -0.39583 -0.38889 -0.37929 -0.37088 -0.36196 -0.35917 -0.35556 -0.35473 -0.34981 -0.34518 -0.33753 -0.33182 -0.33166 -0.32635 -0.32474 -0.31972 -0.31706 -0.30298 -0.29914 -0.29368 -0.29203 -0.28020 -0.27474 -0.27206 -0.26529 -0.26431 -0.25847 -0.25617 -0.25412 -0.25265 -0.22191 -0.18827 -0.15092 -0.03973 -0.02756 -0.00503 0.04571 0.07184 0.08235 0.08738 0.09023 0.09207 0.09725 0.10663 0.10787 0.11360 0.11708 0.11775 0.12430 0.12598 0.13122 0.13488 0.13962 0.14218 0.14595 0.15168 0.15425 0.15873 0.16252 0.16461 0.16569 0.17039 0.17469 0.17767 0.17960 0.18463 0.18767 0.19303 0.19572 0.19855 0.20285 0.20677 0.20881 0.21143 0.21554 0.21759 0.22385 0.22994 0.23285 0.23692 0.24176 0.24306 0.24754 0.25225 0.25865 0.26552 0.26837 0.27092 0.28109 0.29122 0.29262 0.29670 0.30624 0.30969 0.31235 0.31616 0.32232 0.33103 0.33983 0.34073 0.34564 0.35529 0.35986 0.36408 0.37088 0.37263 0.37665 0.38178 0.38350 0.39110 0.39796 0.40701 0.41262 0.41625 0.42723 0.43110 0.43639 0.44406 0.44794 0.45100 0.46051 0.47318 0.47550 0.47639 0.48551 0.49338 0.50012 0.50965 0.51613 0.52525 0.53943 0.54736 0.55357 0.55630 0.56746 0.58829 0.59713 0.60556 0.60925 0.63738 0.64299 0.65035 0.67166 0.70071 0.70638 0.72259 0.74995 0.77714 0.79946 0.81358 0.84180 0.84834 0.85823 0.87570 0.88075 0.88822 0.90554 0.91683 0.92643 0.92961 0.93689 0.95714 0.96015 0.96872 0.98138 1.00156 1.01622 1.02070 1.03555 1.03838 1.04983 1.05356 1.06513 1.06856 1.07199 1.08633 1.09715 1.10311 1.11420 1.11918 1.13335 1.13533 1.14265 1.15767 1.16188 1.17562 1.17760 1.19095 1.20694 1.22042 1.23445 1.25422 1.25853 1.27482 1.27809 1.29976 1.30603 1.36061 1.37962 1.39728 1.41333 1.43132 1.46936 1.48810 1.55534 1.62852 1.82718 5.88838 5.92089 5.92365 8.83504 22.32882 22.49324 22.49951 22.52467 22.56253 22.58625 22.59747 22.60575 22.62065 22.63096 22.65864 22.67732 22.67877 22.68799 22.69171 22.69590 22.71852 22.74441 22.80004 31.57670 41.57926 217.73833 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 39 40 41 42 43 44 45 46 47 48 49 50 51 52 Cl O N 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 H H H H H H H H H H H H H H H H H -0.082776 -0.288537 -0.066017 -0.202115 -0.456846 -0.052419 -0.361089 -0.358045 -0.394035 -0.396245 -0.397766 0.456433 -0.392913 -0.764641 0.181984 -0.725287 -0.394297 -0.363855 -0.126554 -0.245529 -0.246090 -0.687066 0.201831 0.242259 0.194438 0.230991 0.210152 0.162735 0.169489 0.201699 0.186963 0.208832 0.206222 0.189133 0.186299 0.213164 0.221846 0.186003 0.213259 0.212370 0.215390 0.213472 0.237217 0.218942 0.257021 0.245241 0.250133 0.209279 0.208344 0.210529 0.229354 0.231095 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 Cl O N C C C C C C C C C C C C C C C C C C C -0.082776 -0.288537 -0.066017 -0.000284 -0.020149 0.178572 0.011798 0.013143 0.001760 -0.000890 0.001697 0.456433 0.014936 -0.123622 0.181984 -0.055656 -0.137276 -0.118613 -0.126554 0.004604 0.171534 -0.016088 0.00000 -4.96649779e-01 -1.23854942e+00 -8.82241877e-01 2.12953664e+02 1.06036707e+01 2.48843755e+02 1.72710132e+01 2.64732551e+00 2.08679589e+02 -23.4389 -12.2253 -10.0520 -1.1260 0.0013 0.0021 0.0023 12.1875 20.6324 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -21.1771 5.6188 20.5699 32.9677 49.9665 61.7194 84.1688 97.0562 101.3850 120.5083 128.1014 140.0563 146.6068 170.1834 194.1561 198.1475 237.7031 243.7417 249.2474 257.4423 269.3343 283.3053 300.6918 310.1603 338.5397 360.5001 378.0478 395.3166 410.7369 422.2475 450.4535 457.2254 482.5919 503.9656 539.8308 561.7060 594.4016 628.3678 639.7212 723.5434 739.7342 750.1252 770.2222 794.5449 803.7414 809.5630 818.6580 832.2496 850.4072 854.0520 886.6852 891.8996 902.5835 916.2358 920.3073 956.6791 965.4863 975.8332 985.2818 994.5929 1009.1530 1034.1601 1035.1485 1048.1043 1074.8250 1085.0432 1104.4519 1108.2743 1113.5733 1119.6051 1124.2362 1134.6521 1145.6095 1147.5699 1156.0527 1162.5827 1183.9794 1188.3275 1218.9818 1238.5698 1258.6704 1261.8520 1263.0150 1265.0403 1273.0901 1288.3651 1292.4702 1298.1392 1316.0838 1328.1788 1337.0371 1338.0012 1339.0725 1346.7460 1353.4809 1359.9530 1367.1012 1378.2128 1379.0470 1386.0910 1386.3417 1398.7272 1402.7880 1450.7383 1460.6182 1461.1238 1461.2424 1463.9438 1466.8291 1468.1699 1469.8434 1474.8372 1479.2940 1480.1516 1484.1055 1487.0352 1489.7870 1493.3875 1583.0055 1594.6079 2804.0973 2815.5138 2885.5295 2954.1728 2964.3352 2967.9339 2970.1506 2977.4312 2981.5123 2984.2860 2984.3981 2995.8960 3003.0360 3011.9321 3021.3035 3025.1535 3026.7680 3034.1946 3044.7768 3049.4697 3053.9262 3061.2226 3066.4205 3070.1848 3076.9819 3093.1653 3103.9308 3154.8914 3155.8020 3175.9023 3.1339 3.0503 5.1605 3.1761 4.3183 3.2702 3.0184 2.3186 3.4483 2.0080 2.2511 4.8182 1.4411 2.9943 3.4822 1.6632 1.9151 1.2299 2.3281 2.6459 2.5954 5.8700 3.4517 2.9470 2.8162 3.0448 2.0508 2.6436 4.2630 2.7402 2.8374 2.9947 2.9669 3.8167 2.7061 1.9651 3.5650 4.1332 6.8936 3.4548 3.8199 3.5918 1.1924 1.4903 1.5367 2.4809 3.4164 1.1163 1.9488 1.7962 1.4920 2.0114 3.1013 1.7687 1.3803 1.3566 2.0762 1.6008 2.3701 2.2273 1.4627 2.7207 2.6903 2.1726 1.6333 2.1214 2.3790 1.9545 2.3133 2.2750 2.2875 1.4363 1.8334 1.3199 2.1137 2.0327 1.5968 1.8594 2.9450 1.3477 1.2947 1.1584 1.3665 1.2361 1.1826 1.4338 1.4459 1.4261 1.3995 1.2739 1.4061 1.4376 1.4883 1.4523 1.3214 1.4659 1.4168 1.3039 2.9290 1.2268 1.4226 1.2941 2.8518 1.0912 1.0875 1.0782 1.0406 1.1272 1.1367 1.4828 1.1111 1.1084 1.0604 1.1244 1.0786 1.0696 1.0555 1.1648 7.3046 7.2574 1.0716 1.0700 1.0699 1.0553 1.0631 1.0585 1.0431 1.0651 1.0485 1.0606 1.0619 1.0362 1.0846 1.1073 1.0854 1.0893 1.0969 1.0945 1.1034 1.0894 1.1034 1.0986 1.0983 1.0984 1.0997 1.0989 1.1014 1.0902 1.0895 1.0969 0.0008 0.0001 0.0013 0.0020 0.0064 0.0073 0.0126 0.0129 0.0209 0.0172 0.0218 0.0557 0.0182 0.0511 0.0773 0.0385 0.0638 0.0431 0.0852 0.1033 0.1109 0.2776 0.1839 0.1670 0.1902 0.2331 0.1727 0.2434 0.4237 0.2879 0.3392 0.3689 0.4071 0.5711 0.4646 0.3653 0.7421 0.9615 1.6622 1.0656 1.2316 1.1908 0.4168 0.5543 0.5849 0.9580 1.3490 0.4556 0.8304 0.7719 0.6911 0.9427 1.4885 0.8748 0.6888 0.7315 1.1403 0.8982 1.3556 1.2982 0.8776 1.7144 1.6985 1.4062 1.1117 1.4715 1.7098 1.4144 1.6901 1.6802 1.7034 1.0895 1.4177 1.0241 1.6643 1.6187 1.3188 1.5470 2.5783 1.2181 1.2085 1.0867 1.2843 1.1655 1.1293 1.4022 1.4231 1.4160 1.4282 1.3241 1.4810 1.5163 1.5723 1.5519 1.4262 1.5973 1.5601 1.4592 3.2819 1.3887 1.6110 1.4917 3.3064 1.3532 1.3669 1.3561 1.3091 1.4233 1.4410 1.8832 1.4143 1.4205 1.3672 1.4514 1.3997 1.3935 1.3803 1.5305 10.7847 10.8728 4.9645 4.9975 5.2486 5.4264 5.5038 5.4936 5.4218 5.5631 5.4915 5.5654 5.5725 5.4793 5.7627 5.9184 5.8376 5.8736 5.9209 5.9370 6.0266 5.9690 6.0633 6.0655 6.0846 6.1000 6.1345 6.1945 6.2519 6.3932 6.3927 6.5183 0.0180 0.0109 0.0532 0.2497 0.2849 0.3186 0.8526 1.1630 0.2881 1.1282 0.2573 1.9535 0.2079 0.3164 0.2400 0.0519 0.1813 0.8093 0.5748 1.0852 1.5248 3.2721 1.7933 0.4428 1.5053 0.4858 0.5333 3.1518 0.6366 1.8892 0.3177 1.1190 2.8695 8.2640 9.0206 0.6633 2.1333 1.5062 35.5233 9.5324 3.1292 4.7295 12.2877 50.9624 0.5879 9.4705 26.5222 0.3340 2.3014 5.4591 12.9375 0.3442 19.2470 1.0270 0.3103 5.5228 7.2980 4.7692 9.4830 24.0630 14.0633 49.0255 13.7449 5.2140 2.9682 8.1973 64.5508 4.2482 4.1810 22.1791 39.6958 4.0492 10.1619 11.7700 35.3304 7.6595 11.9769 117.8853 69.3669 4.1161 2.0981 0.3730 3.2081 1.8082 2.0572 19.2250 13.2476 1.8443 7.6933 6.7504 13.7168 5.6878 2.2313 3.5301 1.9181 3.1741 1.9611 6.7133 11.3630 22.7075 2.8241 44.7705 9.0462 6.3425 14.8872 11.6063 13.8917 20.2761 16.1828 84.5590 12.6377 14.9711 15.1715 12.6674 14.7945 10.7633 5.4288 3.0874 2.2386 4.7306 49.8015 176.6213 109.2233 47.5177 41.3565 40.0258 32.4540 6.3728 37.9936 33.4584 29.7467 21.6601 21.1800 31.5931 70.1505 48.4025 23.1855 37.8110 21.3538 21.4575 95.8226 43.9563 61.9524 37.6022 64.4878 32.2624 33.9354 8.8302 3.0576 6.8880 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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