Gaussian 09 GINC-KIMIK2023 CBGUSER 000248273 EM64L-G09RevD.01 27-Jan-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 319.6764999999998 0 1 AuxInfo=1/0/N:19,16,18,14,21,10,12,17,9,13,23,24,20,15,22,6,7,4,8,5,11,1,3,2/CRV:3.3,11.2,12.2,14.3/rA:53ClOOCCCCCCCCCCCC3CCC3CCCCC2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s5;s7s9;s2s5;s4;s11s12;s6;s8;s5;s8;s14s15;s8;s15;s17;s3s20s21;s11;s1s23;s4;s6;s7;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11322.inp" -scrdir="/scratch/" chk=000248273.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 000248273 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 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R54 R55 R56 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 16 16 17 17 17 18 19 19 19 20 20 20 21 21 21 22 23 24 11 52 22 53 5 6 12 25 9 11 16 7 14 26 8 10 27 15 17 19 10 28 29 30 31 13 23 13 32 33 34 35 18 36 37 18 20 38 39 40 21 41 42 43 44 45 46 22 47 48 22 49 50 51 24 1.606 1.4382 0.9781 1.435 0.9738 1.5595 1.5342 1.5392 1.1222 1.5359 1.579 1.5336 1.5539 1.5404 1.1158 1.5678 1.5449 1.1191 1.5273 1.5544 1.5406 1.5383 1.1073 1.1046 1.1095 1.1072 1.5558 1.4576 1.5426 1.101 1.1032 1.1068 1.1018 1.4953 1.1088 1.1112 1.3399 1.5055 1.0959 1.0978 1.0946 1.5293 1.1083 1.1066 1.09 1.0945 1.0962 1.0959 1.536 1.1091 1.1092 1.5339 1.1057 1.1069 1.1141 1.2058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 11 22 5 5 5 6 6 12 4 4 4 9 9 11 4 4 4 7 7 14 6 6 6 8 8 10 7 7 7 15 15 17 5 5 5 10 10 28 7 7 7 9 9 30 2 2 2 5 5 13 4 4 4 13 13 32 11 11 11 12 12 34 6 6 6 18 18 36 8 8 18 5 5 5 38 38 39 8 8 8 21 21 41 14 14 15 8 8 8 44 44 45 15 15 15 22 22 47 17 17 17 22 22 49 3 3 3 20 20 21 2 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 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 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 52 53 6 12 25 12 25 25 9 11 16 11 16 16 7 14 26 14 26 26 8 10 27 10 27 27 15 17 19 17 19 19 10 28 29 28 29 29 9 30 31 30 31 31 5 13 23 13 23 23 13 32 33 32 33 33 12 34 35 34 35 35 18 36 37 36 37 37 18 20 20 38 39 40 39 40 40 21 41 42 41 42 42 15 43 43 44 45 46 45 46 46 22 47 48 47 48 48 22 49 50 49 50 50 20 21 51 21 51 51 110.9963 111.7027 111.2354 104.2944 107.7358 118.5384 107.4292 107.1224 107.3012 100.3764 113.7669 116.8474 110.4602 107.8992 108.7049 110.6428 109.8386 109.6319 109.1832 108.8205 110.3037 112.6979 107.0902 111.6676 107.2652 107.5195 109.9734 107.5779 111.2837 110.094 107.4866 110.4392 110.0106 110.5536 110.8511 109.7863 109.7944 105.7634 114.123 109.6438 109.1807 109.0661 108.7743 105.7109 112.3039 104.4937 108.4259 105.3075 113.3974 112.5866 104.5527 111.7949 111.3704 111.6168 111.1144 106.4991 106.9706 108.8583 111.2976 111.8371 111.7348 106.1683 112.7295 109.4283 110.3423 109.8869 108.6598 105.5428 123.2663 116.6382 120.01 111.574 111.5126 111.429 107.5873 107.8371 106.6605 113.6232 109.1086 109.4504 109.1484 109.307 105.9154 124.4463 114.1974 121.3533 111.4569 110.9949 111.6037 107.4975 107.5098 107.5727 111.7203 111.5893 108.9901 108.9668 110.3238 105.046 109.7801 110.5681 110.4562 110.5714 109.7555 105.642 109.903 110.3087 101.736 111.1828 111.481 111.8519 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A111 A112 A113 A114 11 1 11 1 23 24 23 24 24 23 24 23 3 41 3 41 -1 -1 -2 -2 181.1097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.7741 180.241 180.0624 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 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 52 52 52 53 53 53 6 6 6 12 12 12 25 25 25 5 5 5 12 12 12 25 25 25 5 5 5 6 6 6 25 25 25 4 4 4 11 11 11 16 16 16 4 4 4 9 9 9 16 16 16 4 4 4 9 9 9 11 11 11 4 4 4 14 14 14 26 26 26 4 4 4 7 7 7 26 26 26 6 6 6 10 10 10 27 27 27 6 6 6 8 8 8 27 27 27 7 7 17 17 19 19 7 7 7 15 15 15 19 19 19 7 7 7 15 15 15 17 17 17 5 5 5 28 28 28 29 29 29 2 2 2 5 5 5 23 23 23 4 4 4 32 32 32 33 33 33 6 6 36 36 37 37 8 8 20 20 8 8 8 18 18 18 8 8 8 41 41 41 42 42 42 15 15 15 47 47 47 48 48 48 17 17 17 49 49 49 50 50 50 2 2 2 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 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 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 11 11 11 22 22 22 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 5 13 23 20 21 51 9 11 16 9 11 16 9 11 16 7 14 26 7 14 26 7 14 26 13 32 33 13 32 33 13 32 33 10 28 29 10 28 29 10 28 29 2 13 23 2 13 23 2 13 23 38 39 40 38 39 40 38 39 40 8 10 27 8 10 27 8 10 27 18 36 37 18 36 37 18 36 37 15 17 19 15 17 19 15 17 19 9 30 31 9 30 31 9 30 31 18 20 18 20 18 20 21 41 42 21 41 42 21 41 42 44 45 46 44 45 46 44 45 46 7 30 31 7 30 31 7 30 31 12 34 35 12 34 35 12 34 35 11 34 35 11 34 35 11 34 35 15 43 15 43 15 43 14 43 14 43 22 47 48 22 47 48 22 49 50 22 49 50 22 49 50 3 21 51 3 21 51 3 21 51 3 20 51 3 20 51 3 20 51 -66.5827 179.7912 59.5088 62.2744 -60.6657 -179.4974 -65.432 172.0259 57.0624 165.6701 43.1281 -71.8355 52.0625 -70.4796 174.5569 60.2527 -179.3098 -59.1506 -178.8936 -58.456 61.7032 -57.4277 63.0098 -176.831 -36.0956 -157.0072 83.9859 -160.4306 78.6578 -40.3491 77.9481 -42.9635 -161.9704 59.5206 -61.8991 -178.8535 171.1812 49.7615 -67.1928 -65.0035 173.5768 56.6225 -147.076 -33.9509 89.575 97.358 -149.5169 -25.991 -27.7553 85.3697 -151.1044 -52.7263 67.6121 -173.326 68.0129 -171.6487 -52.5868 -163.155 -42.8166 76.2453 -176.3352 -50.7802 67.2523 62.6042 -171.8408 -53.8083 -56.5234 69.0317 -172.9358 -164.1608 73.2352 -42.4741 -44.2779 -166.8819 77.4088 75.0728 -47.5313 -163.2405 -48.3539 -168.2607 70.6388 -174.4904 65.6027 -55.4977 67.9494 -51.9575 -173.0579 48.8231 -73.8521 170.7702 173.636 50.9608 -64.4169 -68.9569 168.3679 52.9902 18.5737 -164.7948 136.9406 -46.4279 -102.7203 73.9112 169.5316 47.4977 -67.9775 49.7013 -72.3326 172.1923 -68.84 169.1261 53.651 175.8477 -64.3598 55.6261 -63.6831 56.1094 176.0953 56.4373 176.2298 -63.7843 -53.2849 69.7047 -175.4552 68.592 -168.4183 -53.5783 -175.5387 -52.549 62.291 131.3907 10.3799 -106.2982 12.8902 -108.1206 135.2013 -111.1499 127.8392 11.1612 13.9824 133.0839 -108.0547 135.0121 -105.8864 12.975 -106.2703 12.8312 131.6926 14.5796 -166.0492 136.9262 -43.7025 -108.0548 71.3165 -1.4057 179.2659 -177.9284 2.7431 49.5996 171.8684 -72.5734 -133.6528 -11.384 104.1742 -56.6202 65.6408 -177.7864 65.3917 -172.3474 -55.7745 -179.1902 -56.9293 59.6436 -176.5693 -54.1453 71.4095 59.6705 -177.9055 -52.3507 -55.1651 67.2589 -167.1862 -179.9784 57.8325 -67.5154 57.7626 -64.4265 170.2256 -58.3915 179.4193 54.0715 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 318 318 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 53 53 53 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= 21321 NPrTT= 105701 LenC2= 18573 LenP2D= 58385. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 6.88D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00168 0.00261 0.00388 0.00447 0.00554 0.00591 0.00614 0.00759 0.00870 0.00997 0.01228 0.01254 0.01492 0.01660 0.01721 0.02294 0.02325 0.02529 0.02712 0.03132 0.03497 0.03555 0.03729 0.03867 0.03969 0.04266 0.04298 0.04419 0.04580 0.04654 0.04659 0.04706 0.04737 0.04780 0.04822 0.04856 0.04865 0.04966 0.05008 0.05211 0.05309 0.05354 0.05397 0.05433 0.05481 0.05517 0.05558 0.05601 0.05612 0.05631 0.05965 0.06034 0.06129 0.06539 0.06842 0.06989 0.07152 0.07340 0.07734 0.07880 0.07955 0.08036 0.08203 0.08318 0.08619 0.08806 0.09246 0.09418 0.09514 0.09540 0.09992 0.10327 0.10820 0.11340 0.11897 0.12674 0.13682 0.14125 0.14634 0.15154 0.15590 0.15913 0.15956 0.15999 0.16003 0.16013 0.16051 0.16069 0.16184 0.16348 0.17423 0.17839 0.18668 0.19462 0.20053 0.21549 0.22238 0.22670 0.24436 0.25980 0.26351 0.26850 0.26977 0.27336 0.27712 0.28033 0.28106 0.28230 0.28436 0.28650 0.28752 0.28917 0.29089 0.29531 0.30030 0.31400 0.31562 0.31746 0.31973 0.32040 0.32327 0.32488 0.32651 0.32718 0.32756 0.32807 0.32828 0.32895 0.32920 0.32928 0.32993 0.33012 0.33141 0.33204 0.33464 0.33479 0.33704 0.33963 0.34128 0.34205 0.34279 0.34339 0.34652 0.34799 0.36856 0.37643 0.40103 0.42556 0.51817 0.52684 0.54774 1.02067 RFO step: Lambda=-1.03214332D-07. 1 2 0.00119137 0.00000086 0.00000083 0.00000052 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 R54 R55 R56 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 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 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 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 3.23613 2.80107 1.87492 2.78922 1.87483 2.94270 2.91266 2.93476 2.10611 2.92105 2.99895 2.93089 2.95358 2.92169 2.09739 2.98171 2.94401 2.10730 2.91768 2.96627 2.94977 2.93428 2.09393 2.09693 2.08899 2.09142 2.96675 2.79920 2.95481 2.08566 2.09133 2.08556 2.08250 2.85697 2.09505 2.10394 2.57155 2.88258 2.08415 2.08405 2.08585 2.92240 2.09759 2.09097 2.07962 2.08602 2.08801 2.08843 2.92100 2.08781 2.10363 2.90764 2.09893 2.09012 2.08837 2.32716 1.89586 1.88899 1.98979 1.81840 1.84928 2.06995 1.85447 1.86808 1.88571 1.74147 1.97633 2.04116 1.92998 1.88437 1.91760 1.92812 1.90560 1.91818 1.90645 1.88747 1.95679 1.96537 1.84232 1.97112 1.85203 1.86500 1.92359 1.89220 1.94610 1.88940 1.89798 1.91377 1.93110 1.90778 1.94068 1.90824 1.90535 1.86948 1.98499 1.91961 1.90838 1.89944 1.89239 1.85432 1.99142 1.86182 1.90073 1.79958 1.96079 1.94567 1.82336 1.95333 1.92730 1.95442 1.93661 1.87007 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-0.00037 -0.00033 0.00009 0.00015 0.00017 0.00006 0.00012 0.00014 0.00007 0.00013 0.00015 -0.00002 -0.00007 -0.00006 0.00006 0.00001 0.00002 0.00008 0.00002 0.00003 0.00015 0.00008 -0.00004 0.00007 -0.00006 0.00016 0.00005 -0.00006 -0.00002 -0.00006 -0.00006 0.00005 -0.00012 0.00008 0.00002 -0.00020 -0.00004 -0.00002 -0.00002 -0.00005 0.00014 0.00001 0.00002 -0.00001 0.00005 0.00000 0.00006 -0.00002 0.00003 0.00000 0.00003 -0.00002 0.00001 -0.00006 0.00007 -0.00004 0.00001 0.00004 -0.00004 0.00000 -0.00001 0.00004 -0.00003 0.00002 0.00002 -0.00003 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00009 0.00005 0.00004 -0.00009 0.00016 -0.00016 -0.00003 -0.00009 0.00009 0.00013 0.00003 -0.00019 0.00007 -0.00026 0.00004 0.00006 0.00031 -0.00013 -0.00002 0.00020 -0.00037 0.00014 -0.00012 -0.00002 0.00022 -0.00002 -0.00012 -0.00010 0.00021 0.00002 0.00002 -0.00008 0.00013 -0.00001 -0.00006 0.00000 0.00002 0.00001 -0.00022 0.00019 0.00009 0.00000 -0.00007 0.00004 -0.00004 -0.00012 0.00015 0.00008 -0.00011 0.00006 -0.00001 0.00009 -0.00004 0.00003 -0.00013 0.00000 0.00007 -0.00002 -0.00003 0.00003 -0.00005 0.00012 -0.00025 0.00026 -0.00005 0.00001 -0.00011 -0.00006 0.00002 0.00004 0.00003 0.00003 -0.00016 0.00004 -0.00006 0.00013 0.00003 0.00014 -0.00005 -0.00013 0.00006 -0.00005 0.00015 -0.00020 0.00004 -0.00003 -0.00002 -0.00002 0.00005 0.00008 -0.00005 -0.00008 0.00000 -0.00002 0.00017 -0.00005 -0.00001 0.00009 0.00004 -0.00005 -0.00014 0.00004 0.00001 0.00013 -0.00006 -0.00013 -0.00009 0.00002 0.00014 0.00014 0.00013 -0.00033 0.00028 -0.00010 -0.00027 -0.00005 0.00001 0.00008 0.00002 0.00004 0.00001 -0.00017 -0.00024 -0.00028 -0.00045 -0.00019 -0.00023 -0.00040 0.00057 0.00081 0.00084 0.00082 0.00106 0.00109 0.00076 0.00100 0.00103 -0.00001 0.00001 0.00012 -0.00023 -0.00022 -0.00011 -0.00010 -0.00009 0.00002 -0.00028 -0.00024 -0.00034 -0.00021 -0.00017 -0.00027 -0.00026 -0.00022 -0.00033 0.00038 0.00044 0.00045 0.00042 0.00048 0.00048 0.00060 0.00066 0.00066 -0.00244 -0.00235 -0.00227 -0.00259 -0.00251 -0.00243 -0.00265 -0.00256 -0.00249 -0.00058 -0.00089 -0.00073 -0.00065 -0.00097 -0.00081 -0.00074 -0.00105 -0.00089 0.00144 0.00160 0.00172 0.00135 0.00150 0.00163 0.00136 0.00152 0.00164 -0.00019 -0.00036 -0.00024 0.00025 0.00008 0.00020 0.00007 -0.00010 0.00001 0.00092 0.00096 0.00107 0.00077 0.00081 0.00092 0.00081 0.00085 0.00096 0.00038 0.00039 0.00034 0.00035 0.00050 0.00051 -0.00055 -0.00050 -0.00049 -0.00057 -0.00052 -0.00051 -0.00073 -0.00069 -0.00068 0.00033 0.00036 0.00026 0.00026 0.00028 0.00019 0.00054 0.00057 0.00047 -0.00037 -0.00058 -0.00062 -0.00029 -0.00051 -0.00055 -0.00030 -0.00051 -0.00056 -0.00034 -0.00034 -0.00032 -0.00044 -0.00044 -0.00042 -0.00057 -0.00058 -0.00055 0.00031 0.00037 0.00031 0.00031 0.00038 0.00032 0.00015 0.00021 0.00015 -0.00122 -0.00110 -0.00149 -0.00137 -0.00165 -0.00153 0.00031 0.00019 0.00030 0.00018 0.00004 0.00020 0.00017 0.00005 0.00020 0.00018 0.00031 0.00022 0.00023 0.00041 0.00032 0.00034 0.00032 0.00022 0.00024 -0.00028 -0.00032 -0.00020 -0.00034 -0.00039 -0.00027 -0.00038 -0.00043 -0.00031 0.00026 0.00020 0.00015 0.00024 0.00018 0.00013 0.00028 0.00022 0.00017 3.23628 2.80116 1.87489 2.78929 1.87477 2.94286 2.91271 2.93470 2.10609 2.92100 2.99889 2.93093 2.95347 2.92177 2.09742 2.98151 2.94397 2.10728 2.91765 2.96622 2.94991 2.93429 2.09395 2.09692 2.08904 2.09142 2.96681 2.79918 2.95484 2.08566 2.09136 2.08554 2.08251 2.85691 2.09512 2.10390 2.57156 2.88262 2.08411 2.08405 2.08584 2.92244 2.09756 2.09099 2.07964 2.08599 2.08803 2.08845 2.92099 2.08780 2.10362 2.90763 2.09891 2.09013 2.08834 2.32716 1.89586 1.88908 1.98984 1.81844 1.84919 2.07011 1.85431 1.86806 1.88562 1.74156 1.97647 2.04119 1.92980 1.88443 1.91734 1.92816 1.90566 1.91848 1.90632 1.88745 1.95699 1.96501 1.84246 1.97099 1.85200 1.86522 1.92356 1.89208 1.94600 1.88961 1.89800 1.91379 1.93102 1.90791 1.94067 1.90818 1.90534 1.86950 1.98500 1.91938 1.90857 1.89953 1.89239 1.85425 1.99147 1.86178 1.90061 1.79972 1.96087 1.94556 1.82342 1.95331 1.92739 1.95438 1.93665 1.86995 1.86098 1.87020 1.93457 1.95916 1.96270 1.87480 1.97000 1.91885 1.90666 1.91282 1.91037 1.84065 2.14603 2.03898 2.09818 1.94450 1.96032 1.92283 1.88153 1.88720 1.86411 1.99954 1.88961 1.90996 1.89178 1.90384 1.86431 2.17770 2.03617 2.06930 1.94611 1.93694 1.94551 1.86945 1.87176 1.89079 1.96026 1.92643 1.92552 1.91083 1.87396 1.86365 1.93357 1.92553 1.92281 1.90335 1.91070 1.86657 1.94622 1.95846 1.80096 1.92278 1.91579 1.91601 3.18765 3.14304 3.13574 3.13782 -1.37388 2.93408 0.83227 1.08633 -1.08030 3.14155 -1.05667 3.08545 1.08695 2.94380 0.80273 -1.19577 0.97619 -1.16488 3.11980 0.97372 3.09317 -1.11644 3.12521 -1.03854 1.03505 -1.05616 1.06329 3.13687 -0.56313 -2.68134 1.52026 -2.79752 1.36745 -0.71414 1.39090 -0.72731 -2.80890 1.00384 -1.09847 3.12423 2.94942 0.84711 -1.21337 -1.16800 3.01288 0.95240 -2.74192 -0.73000 1.36693 1.51466 -2.75660 -0.65967 -0.67397 1.33795 -2.84831 -1.06890 1.04405 3.11977 1.05006 -3.12018 -1.04445 -2.97996 -0.86701 1.20872 -3.09507 -0.84958 1.17919 1.06289 -2.97481 -0.94603 -1.00531 1.24017 -3.01423 -2.87285 1.26876 -0.74325 -0.75408 -2.89566 1.37551 1.32571 -0.81587 -2.82788 -0.78759 -2.85285 1.32200 -3.02993 1.18800 -0.92034 1.21551 -0.84974 -2.95808 0.86876 -1.26656 2.98684 3.10692 0.97160 -1.05818 -1.14635 3.00151 0.97173 0.24922 -2.89316 2.31598 -0.82640 -1.88887 1.25193 2.95311 0.83992 -1.18595 0.86643 -1.24676 3.01056 -1.20190 2.96810 0.94223 -2.95046 -0.86785 1.24141 -0.82599 1.25662 -2.91731 1.23713 -2.96344 -0.85418 -0.95147 1.19476 -3.07855 1.15068 -2.98627 -0.97640 -3.09258 -0.94635 1.06353 2.50430 0.40322 -1.63740 0.40122 -1.69985 2.54271 -1.70618 2.47593 0.43530 0.09091 2.13381 -2.03283 2.20842 -2.03186 0.08467 -1.98622 0.05669 2.17323 0.23136 -2.90571 2.37631 -0.76077 -1.89614 1.24997 0.03140 -3.11478 -3.10938 0.02762 0.89886 3.03656 -1.19109 -2.24349 -0.10579 1.94974 -0.98762 1.12180 -3.10448 1.12437 -3.04938 -0.99248 -3.13505 -1.02563 1.03128 -3.12786 -0.94127 1.17060 1.00882 -3.08777 -0.97590 -1.00814 1.17846 -2.99286 -3.11717 0.98641 -1.12533 1.04350 -1.13610 3.03535 -0.99319 3.11040 0.99866 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000010 0.007308 0.001191 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.751980e-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 R54 R55 R56 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 16 16 17 17 17 18 19 19 19 20 20 20 21 21 21 22 23 24 11 52 22 53 5 6 12 25 9 11 16 7 14 26 8 10 27 15 17 19 10 28 29 30 31 13 23 13 32 33 34 35 18 36 37 18 20 38 39 40 21 41 42 43 44 45 46 22 47 48 22 49 50 51 24 1.7125 1.4823 0.9922 1.476 0.9921 1.5572 1.5413 1.553 1.1145 1.5458 1.587 1.551 1.563 1.5461 1.1099 1.5779 1.5579 1.1151 1.544 1.5697 1.561 1.5528 1.1081 1.1096 1.1054 1.1067 1.5699 1.4813 1.5636 1.1037 1.1067 1.1036 1.102 1.5118 1.1087 1.1134 1.3608 1.5254 1.1029 1.1028 1.1038 1.5465 1.11 1.1065 1.1005 1.1039 1.1049 1.1052 1.5457 1.1048 1.1132 1.5387 1.1107 1.106 1.1051 1.2315 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 11 22 5 5 5 6 6 12 4 4 4 9 9 11 4 4 4 7 7 14 6 6 6 8 8 10 7 7 7 15 15 17 5 5 5 10 10 28 7 7 7 9 9 30 2 2 2 5 5 13 4 4 4 13 13 32 11 11 11 12 12 34 6 6 6 18 18 36 8 8 18 5 5 5 38 38 39 8 8 8 21 21 41 14 14 15 8 8 8 44 44 45 15 15 15 22 22 47 17 17 17 22 22 49 3 3 3 20 20 21 2 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 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 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 52 53 6 12 25 12 25 25 9 11 16 11 16 16 7 14 26 14 26 26 8 10 27 10 27 27 15 17 19 17 19 19 10 28 29 28 29 29 9 30 31 30 31 31 5 13 23 13 23 23 13 32 33 32 33 33 12 34 35 34 35 35 18 36 37 36 37 37 18 20 20 38 39 40 39 40 40 21 41 42 41 42 42 15 43 43 44 45 46 45 46 46 22 47 48 47 48 48 22 49 50 49 50 50 20 21 51 21 51 51 108.625 108.2312 114.0067 104.1868 105.9561 118.5991 106.2533 107.0333 108.0432 99.7787 113.2355 116.9501 110.58 107.9662 109.8705 110.4734 109.183 109.9034 109.2316 108.1441 112.1156 112.6077 105.5571 112.9366 106.1133 106.8568 110.2133 108.4151 111.5035 108.2547 108.7461 109.6508 110.6436 109.3078 111.193 109.3342 109.1683 107.1132 113.7315 109.9854 109.3422 108.8299 108.4258 106.2448 114.1002 106.6746 108.904 103.1081 112.3451 111.4787 104.4706 111.9174 110.4264 111.9798 110.9597 107.1472 106.6264 107.1507 110.8434 112.2533 112.4528 107.4207 112.8656 109.9564 109.2285 109.599 109.4558 105.4677 122.9621 116.8235 120.2144 111.4102 112.3166 110.1791 107.8012 108.132 106.7981 114.5638 108.2589 109.4357 108.3984 109.0786 106.8199 124.7642 116.6756 118.5597 111.5053 110.9799 111.4707 107.1087 107.2394 108.3373 112.3189 110.3764 110.3252 109.4729 107.3733 106.7797 110.7804 110.3223 110.1718 109.0618 109.4726 106.9456 111.5023 112.2149 103.1951 110.1725 109.7659 109.7712 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A111 A112 A113 11 1 11 23 24 23 24 23 24 3 41 3 -1 -1 -2 182.6309 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.0758 179.6834 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 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 52 52 52 53 53 53 6 6 6 12 12 12 25 25 25 5 5 5 12 12 12 25 25 25 5 5 5 6 6 6 25 25 25 4 4 4 11 11 11 16 16 16 4 4 4 9 9 9 16 16 16 4 4 4 9 9 9 11 11 11 4 4 4 14 14 14 26 26 26 4 4 4 7 7 7 26 26 26 6 6 6 10 10 10 27 27 27 6 6 6 8 8 8 27 27 27 7 7 17 17 19 19 7 7 7 15 15 15 19 19 19 7 7 7 15 15 15 17 17 17 5 5 5 28 28 28 29 29 29 2 2 2 5 5 5 23 23 23 4 4 4 32 32 32 33 33 33 6 6 36 36 37 37 8 8 20 20 8 8 8 18 18 18 8 8 8 41 41 41 42 42 42 15 15 15 47 47 47 48 48 48 17 17 17 49 49 49 50 50 2 2 2 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 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 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 11 11 11 22 22 22 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 5 13 23 20 21 51 9 11 16 9 11 16 9 11 16 7 14 26 7 14 26 7 14 26 13 32 33 13 32 33 13 32 33 10 28 29 10 28 29 10 28 29 2 13 23 2 13 23 2 13 23 38 39 40 38 39 40 38 39 40 8 10 27 8 10 27 8 10 27 18 36 37 18 36 37 18 36 37 15 17 19 15 17 19 15 17 19 9 30 31 9 30 31 9 30 31 18 20 18 20 18 20 21 41 42 21 41 42 21 41 42 44 45 46 44 45 46 44 45 46 7 30 31 7 30 31 7 30 31 12 34 35 12 34 35 12 34 35 11 34 35 11 34 35 11 34 35 15 43 15 43 15 43 14 43 14 43 22 47 48 22 47 48 22 49 50 22 49 50 22 49 50 3 21 51 3 21 51 3 21 51 3 20 51 3 20 51 3 20 -78.7119 168.1257 47.6884 62.2413 -61.901 179.9967 -60.5452 176.7831 62.2872 168.6808 46.0091 -68.4867 55.9422 -66.7295 178.7747 55.7577 177.1792 -64.0153 179.0143 -59.5643 59.2412 -60.5569 60.8646 179.6701 -32.2644 -153.6296 87.0979 -160.2729 78.3618 -40.9107 79.6984 -41.6668 -160.9394 57.5315 -62.9242 179.0249 169.0013 48.5457 -69.5052 -66.9064 172.6379 54.587 -157.1225 -41.851 78.2938 86.7597 -157.9687 -37.8239 -38.6501 76.6215 -163.2337 -61.1042 59.9541 178.8801 60.3124 -178.6294 -59.7033 -170.5873 -49.5291 69.397 -177.3012 -48.6265 67.6046 60.9365 -170.3888 -54.1576 -57.5578 71.117 -172.6519 -164.6848 72.6027 -42.6839 -43.2829 -165.9954 78.7181 75.8798 -46.8327 -162.1193 -45.1149 -163.4355 75.7588 -173.6166 68.0628 -52.7428 69.6397 -48.6809 -169.4865 49.7234 -72.6238 171.0721 177.9695 55.6222 -60.6819 -65.7277 171.925 55.6209 14.2572 -165.7881 132.6762 -47.3691 -108.2533 71.7014 169.232 48.1526 -67.9216 49.6755 -71.404 172.5218 -68.8217 170.0989 54.0247 -169.0681 -49.7447 71.1124 -47.3407 71.9826 -167.1603 70.8516 -169.825 -48.9679 -54.494 68.4882 -176.3522 65.9459 -171.0718 -55.9122 -177.1744 -54.1922 60.9674 143.5052 23.1225 -93.7982 23.0138 -97.3689 145.7104 -97.7241 141.8932 24.9725 5.1912 122.2372 -116.4906 126.5151 -116.4389 4.8334 -113.8104 3.2356 124.5079 13.3261 -166.4219 136.2379 -43.5101 -108.5468 71.7052 1.7817 -178.4747 -178.1716 1.5721 51.4987 173.9708 -68.2547 -128.5452 -6.0732 111.7013 -56.6045 64.2619 -177.8868 64.3982 -174.7354 -56.8842 -179.6434 -58.777 59.0743 -179.1977 -53.9122 67.082 57.8207 -176.8938 -55.8996 -57.7403 67.5452 -171.4606 -178.6154 56.5061 -64.4849 59.7744 -65.1041 173.9049 -56.9216 178.1999 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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 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0.01808 0.01239 -0.00443 -0.00026 0.00539 -0.01501 -0.00260 -0.00081 0.01030 0.00032 -0.00075 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 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 53 H 1S 2S 1 0.0447 -0.4745 1.5512 1.6228 -176.5602 -151.3502 -145.7729 12.2487 -7.9868 2.4873 -18.6657 6.5442 12.1215 12.2487 -7.9868 2.4873 -24.4783 -34.4338 -10.7167 -14.8208 -52.9685 56.9467 -10.1916 -16.2125 -13.6682 2.2086 -12102.2128 -2075.4817 -1310.9804 303.0558 -392.0388 -276.9661 -51.6472 96.3433 -29.8351 -2199.8985 -1945.9901 -588.2814 38.2404 -22.8939 -97.6973 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 0 319.6764999999998 AuxInfo=1/0/N:19,16,18,14,21,10,12,17,9,13,23,24,20,15,22,6,7,4,8,5,11,1,3,2/CRV:3.3,11.2,12.2,14.3/rA:53ClOOCCCCCCCCCCCC3CCC3CCCCC2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s5;s7s9;s2s5;s4;s11s12;s6;s8;s5;s8;s14s15;s8;s15;s17;s3s20s21;s11;s1s23;s4;s6;s7;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3914607 0.1069546 0.0991273 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= 284 285 286 286 287 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 21321 NPrTT= 105701 LenC2= 18504 LenP2D= 58017. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 7.33D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 287 288 288 288 288 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1426.01324422247 -1424.61685058305 1.396393639420 -1426.50636683293 -1.889516249872 -1426.58236353956 -0.075996706635 -1426.62362165810 -0.041258118539 -1426.63023703569 -0.006615377591 -1426.63063409039 -0.000397054700 -1426.63066423528 -0.000030144887 -1426.63066623861 -0.000002003334 -1426.63096104294 -0.000294804333 -1426.63097008155 -0.000009038610 -1426.63096876095 0.000001320605 -1426.63097034789 -0.000001586942 -1426.63097037327 -0.000000025379 -1426.63097037644 -0.000000003173 -1426.63097037689 -0.000000000447 -1426.63097037695 -0.000000000058 -1426.63097037691 0.000000000036 -1426.63097038 18 1.421414279623e+03 -8.007652714915e+03 2.827015141947e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303236 IEndB= 303236 NGot= 939524096 MDV= 939331443 LenX= 939331443 LenY= 939237366 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.75733077e-02 -1.86685737e-01 6.10282781e-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 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.025049072 0.066944575 -0.016311285 0.021037407 -0.017350976 0.012461098 -0.027013452 0.012297133 -0.013055188 -0.001546582 -0.002040627 0.003694315 0.001418636 0.007504377 -0.010622632 0.002219990 0.003729816 -0.005963875 -0.002498262 -0.003532499 0.000041933 0.006364836 0.005985367 -0.003254934 0.003056654 0.004023616 0.000798075 -0.001854042 0.002986481 0.007173479 -0.004831696 -0.001195604 -0.001742210 -0.003938553 -0.003099429 -0.006244616 0.004565430 -0.006004636 -0.006932432 0.007231617 -0.003893222 0.000056696 -0.008961223 0.003161522 0.005053765 -0.002122731 -0.007827326 -0.003747634 0.002563821 0.003256153 0.006266615 0.011296001 -0.005240875 -0.013041267 -0.000319989 -0.002512104 0.004021338 -0.001558222 -0.000787090 -0.007164739 0.001916286 0.008433051 -0.002280711 -0.000271130 -0.001072644 0.003781111 -0.015861119 -0.029849821 0.003559514 -0.008001249 -0.021667115 0.005401696 -0.000269096 -0.003410888 0.004460559 0.001084862 0.003839155 -0.004775424 -0.000458290 -0.003384179 0.001058245 -0.000130544 -0.001209956 -0.001898613 0.000450673 0.000539386 0.004105766 0.002631654 0.002564072 -0.001984473 0.000884901 0.000040579 0.000083993 -0.000915700 -0.000185619 -0.002370913 -0.001636665 -0.001498131 0.002083405 -0.000816470 0.003004243 0.002000444 -0.000164657 0.001897985 -0.000047869 0.000124579 0.000027402 -0.000786918 0.002613783 0.000752021 -0.000083081 -0.003380187 -0.000701859 0.002233023 0.001422899 -0.003051215 -0.000698704 0.001876741 0.002014138 0.005789506 -0.000255091 -0.000332799 -0.001712631 -0.000029305 -0.000547916 0.000376322 -0.008086525 -0.000642286 -0.003362175 -0.005559699 -0.001598652 0.001348926 0.001161163 -0.004919907 -0.001333919 -0.000565917 0.001447770 0.005477954 0.002532469 0.001290936 0.001034977 -0.003803958 0.002397576 0.004947604 -0.001619656 -0.003829073 -0.000550688 -0.000237642 0.000225800 -0.001701575 0.006417728 -0.004532623 0.005174371 0.000337951 0.007798429 0.008807156 -0.001551502 -0.010242513 0.010376621 0.066944575 0.008476988 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1426.65175685612 -1426.65177354481 -0.000016688688 -1426.65177380327 -0.000000258459 -1426.65177613803 -0.000002334764 -1426.65237467321 -0.000598535175 -1426.65238285061 -0.000008177403 -1426.65238030843 0.000002542182 -1426.65238308937 -0.000002780941 -1426.65238317289 -0.000000083526 -1426.65238317482 -0.000000001931 -1426.65238317501 -0.000000000182 -1426.65238317515 -0.000000000138 -1426.65238317504 0.000000000103 -1426.65238318 13 1.420249088109e+03 -7.955331198625e+03 2.801475316758e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303236 IEndB= 303236 NGot= 939524096 MDV= 939331443 LenX= 939331443 LenY= 939237366 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V -100.756667 -18.766302 -18.751755 -9.982899 -9.959715 -9.943770 -9.925006 -9.916312 -9.912652 -9.900333 -9.899304 -9.897701 -9.896729 -9.896499 -9.894997 -9.893896 -9.893282 -9.893158 -9.892571 -9.891735 -9.890746 -9.890366 -9.884960 -9.879591 -9.234933 -7.061841 -7.046137 -7.045965 -0.935335 -0.918898 -0.832591 -0.790676 -0.771028 -0.729248 -0.714845 -0.695031 -0.690994 -0.676418 -0.654435 -0.642979 -0.619863 -0.613444 -0.607586 -0.567007 -0.550775 -0.548385 -0.524679 -0.513068 -0.504249 -0.490863 -0.476977 -0.463088 -0.448027 -0.440283 -0.432317 -0.419244 -0.414473 -0.411234 -0.395807 -0.392511 -0.389363 -0.383787 -0.372300 -0.360362 -0.358691 -0.354257 -0.353193 -0.347773 -0.344233 -0.339378 -0.333766 -0.332539 -0.331601 -0.329336 -0.322522 -0.311771 -0.308699 -0.306208 -0.303566 -0.297266 -0.294386 -0.287064 -0.286550 -0.277062 -0.273693 -0.268457 -0.263085 -0.249975 -0.242242 -0.238958 -0.234101 -0.219335 -0.216690 -0.197227 -0.035537 -0.016639 -0.011743 0.003999 0.046004 0.048206 0.065358 0.079548 0.081623 0.083184 0.093316 0.097949 0.101129 0.104612 0.108658 0.115086 0.120346 0.122202 0.125418 0.128104 0.132167 0.133793 0.136682 0.140032 0.146024 0.149412 0.151750 0.154652 0.158072 0.164708 0.167335 0.169737 0.172765 0.179888 0.183001 0.187381 0.188079 0.191293 0.196280 0.201931 0.207534 0.209891 0.211361 0.215223 0.221598 0.228301 0.229084 0.235876 0.236711 0.242197 0.250099 0.252540 0.259243 0.261007 0.267859 0.276220 0.288897 0.293372 0.296447 0.304540 0.306629 0.308823 0.309883 0.316237 0.321278 0.333124 0.339899 0.342196 0.351090 0.358059 0.360315 0.366661 0.372239 0.384048 0.387725 0.389319 0.395765 0.405100 0.409173 0.418139 0.424871 0.425554 0.430068 0.438922 0.444252 0.449023 0.455335 0.461012 0.473975 0.483562 0.488671 0.496879 0.499936 0.509687 0.514458 0.523478 0.526438 0.528044 0.538686 0.551497 0.558856 0.565099 0.573264 0.579695 0.593778 0.601546 0.617064 0.622476 0.635994 0.640820 0.649588 0.654502 0.661302 0.666476 0.674304 0.686309 0.713298 0.724496 0.734738 0.746342 0.770360 0.780625 0.807201 0.822609 0.824115 0.835381 0.852876 0.862276 0.867974 0.887666 0.898669 0.903929 0.916245 0.933091 0.936965 0.950742 0.963842 0.967103 0.973639 0.990534 0.998214 1.010376 1.017068 1.027233 1.036435 1.044610 1.047130 1.059257 1.075800 1.088092 1.100101 1.106165 1.112216 1.112750 1.137321 1.144618 1.156531 1.164124 1.165814 1.177770 1.184258 1.189670 1.203792 1.218097 1.238348 1.243511 1.263889 1.276377 1.286710 1.297152 1.322241 1.325970 1.362581 1.373148 1.403203 1.449071 1.450847 1.471007 1.497059 1.547877 1.632637 1.656290 1.779007 1.823755 5.846516 5.848300 5.861023 8.834268 22.364343 22.434225 22.532934 22.555588 22.604239 22.612119 22.616299 22.633864 22.647410 22.659039 22.661832 22.680985 22.692781 22.708215 22.712648 22.726726 22.743929 22.758006 22.780598 22.793375 22.800449 41.535004 41.581169 217.746144 137.016966 29.117038 29.118277 15.959776 15.953177 15.960353 15.952415 15.958584 15.957677 15.955084 15.957923 15.956963 15.956566 15.956093 15.956942 15.955449 15.956328 15.956529 15.957314 15.956624 15.954937 15.956703 15.955696 15.955575 21.399204 20.478405 20.499630 20.499835 2.489147 2.515001 2.881517 1.333463 1.387974 1.447860 1.377290 1.751254 1.470758 1.586449 1.461922 1.527871 1.633473 1.395471 1.414064 1.455542 1.405585 1.410918 1.477936 1.421762 1.389429 1.573159 1.332161 2.091293 1.253934 1.180148 1.258760 1.088958 1.122882 1.103241 1.136509 1.043972 1.107748 1.126379 1.195717 1.169631 1.182595 1.127403 1.586125 1.649081 1.618408 1.236742 1.164382 1.309065 1.413864 1.452884 1.290519 1.450889 1.323316 1.284271 1.287438 1.415124 1.334066 1.410972 1.542142 1.309705 1.364889 1.590888 1.359476 1.710090 1.514519 1.669418 1.791039 1.998089 1.995290 1.506614 2.962632 1.760834 1.462097 1.689462 1.418851 1.316989 1.181776 1.171104 1.075384 1.161394 1.117963 1.239288 1.146203 1.189554 1.224106 1.238112 1.104826 1.110024 1.147095 1.335338 1.087527 1.128979 1.222696 1.513375 1.301455 1.422139 1.184762 1.621901 1.686057 1.212545 1.629930 1.469998 1.185444 1.402577 1.392629 1.267324 1.332175 1.496023 1.314179 1.370645 1.176509 1.448740 1.494949 1.301822 1.439874 1.344110 1.374078 1.451757 1.420186 1.700260 1.450221 1.416883 1.509898 1.589819 1.793001 1.653509 1.484078 1.569846 1.791058 1.489572 1.419354 1.849082 1.864959 1.435370 1.645375 1.467354 1.861652 1.497438 1.755256 1.616875 1.969989 1.924134 1.772733 1.955510 2.114521 2.108546 2.080536 2.222471 2.335105 1.983764 2.574071 2.448648 2.338966 1.929353 2.161005 2.012496 1.812279 2.078695 2.172701 2.309058 2.323372 1.968396 1.712413 2.157655 2.144453 1.884763 2.178624 2.134672 2.143632 2.213717 2.199142 2.081714 1.970445 2.097686 2.003016 1.938382 2.236397 2.217378 2.149597 2.240696 2.311948 2.456175 2.583663 2.471309 2.650750 1.979050 2.308157 2.153402 2.293259 2.296398 2.328887 2.145086 2.353119 2.524148 2.367149 3.319434 2.699138 2.976182 2.896667 2.822297 2.808106 2.892742 2.800232 2.955176 2.898057 2.933940 3.006457 2.987694 2.978810 2.774698 3.122061 3.086020 3.025603 2.883206 3.136313 2.759070 2.887558 3.015677 2.740413 3.010148 2.961639 3.152585 2.847559 2.763162 2.772117 2.765796 2.915932 2.676952 2.743887 2.722247 2.922019 2.743292 2.846476 2.935992 2.780906 2.724249 2.769396 2.854277 3.243405 2.787167 2.892143 2.865584 2.927356 2.959215 2.940058 3.237711 2.971712 3.280099 3.011888 3.230589 3.374984 3.304155 4.749012 5.207223 16.508960 16.508560 16.585197 34.902861 57.389036 57.397843 57.414482 57.408678 57.408828 57.409904 57.406230 57.401313 57.404366 57.392034 57.399552 57.383221 57.387649 57.401624 57.384458 57.396149 57.392047 57.399961 57.396147 57.435452 57.406923 105.847332 105.842385 562.018613 1.420249088109D+03 PT11387S 2018-01-27T18:17:40.000+01:00 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|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|53 H 1S|2S 0.74381 1.22405 0.97432 1.00882 1.11212 0.85976 1.80101 1.78592 1.80227 0.22667 0.22763 0.22660 0.91087 0.72321 0.92631 0.86399 0.53168 0.89456 1.13231 0.85939 0.94358 0.92330 1.23630 1.19869 1.02346 0.44912 0.43009 0.23961 1.13227 0.85953 0.94156 0.89685 1.02349 1.22671 1.21843 0.29533 0.41872 0.41353 1.17433 0.81389 0.71597 0.62984 0.87662 0.88576 0.85674 0.07042 0.11040 0.06040 1.17435 0.81378 0.71982 0.53202 0.83930 0.87252 0.87012 -0.08761 -0.07712 -0.01688 1.17428 0.81392 0.71727 0.59773 0.86952 0.88636 0.87352 0.04183 0.10785 0.04805 1.17433 0.81395 0.71581 0.61877 0.85805 0.87695 0.87626 0.00767 0.07960 0.11463 1.17432 0.81372 0.71443 0.61955 0.87033 0.85760 0.86334 -0.01999 -0.06483 -0.09822 1.17426 0.81405 0.71834 0.67381 0.86947 0.88857 0.91391 0.11976 0.15118 0.22254 1.17424 0.81409 0.71641 0.66878 0.86610 0.92047 0.88639 0.09159 0.23592 0.15891 1.17442 0.81366 0.74270 0.56568 0.85757 0.85876 0.82325 0.00426 0.07691 0.02134 1.17425 0.81417 0.72031 0.64103 0.85499 0.90247 0.91865 0.08749 0.18683 0.24836 1.17428 0.81408 0.72237 0.65376 0.89255 0.89262 0.88252 0.13672 0.19610 0.16205 1.17423 0.81411 0.72147 0.67235 0.88572 0.91620 0.88769 0.06843 0.23654 0.14124 1.17438 0.81384 0.74917 0.37286 0.89601 0.79965 0.89262 -0.16185 0.12509 -0.18370 1.17418 0.81420 0.72193 0.71441 0.93186 0.89913 0.90195 0.24041 0.20558 0.22058 1.17427 0.81409 0.71966 0.65962 0.87028 0.87679 0.92051 0.07047 0.14843 0.25274 1.17436 0.81396 0.74191 0.58272 0.90363 0.80207 0.91389 0.16002 0.24655 0.15908 1.17420 0.81416 0.72164 0.73240 0.92857 0.90143 0.89816 0.25351 0.21235 0.20090 1.17423 0.81407 0.72058 0.69289 0.88654 0.87749 0.92894 0.17166 0.14320 0.29710 1.17426 0.81413 0.72175 0.64127 0.87768 0.92111 0.87696 0.13518 0.21768 0.11791 1.17445 0.81408 0.74528 0.51436 0.70756 0.91661 0.92053 0.00745 0.13201 0.13156 1.17444 0.81377 0.74994 0.15612 0.83098 0.93402 0.81983 0.09734 -0.14924 0.12198 1.17410 0.81402 0.71378 0.66014 0.88892 0.91819 0.88405 0.24219 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 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 53 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|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|53 H 1S|2S 0.74385 1.22399 0.97505 1.00881 1.11258 0.88669 1.80218 1.78420 1.80050 0.22697 0.22821 0.22710 0.92056 0.69400 0.89920 0.91153 0.58549 0.88286 1.13239 0.85933 0.94876 0.92804 1.19073 1.14957 1.08547 0.43464 0.38480 0.32638 1.13237 0.85943 0.94750 0.91681 0.99653 1.21446 1.21984 0.29638 0.42215 0.42927 1.17433 0.81390 0.71561 0.63205 0.87123 0.88900 0.85758 0.05989 0.10969 0.05476 1.17439 0.81381 0.71832 0.55055 0.83226 0.86573 0.86790 -0.08815 -0.05161 -0.03861 1.17430 0.81393 0.71697 0.60736 0.86447 0.89064 0.86741 0.04524 0.13370 0.05526 1.17435 0.81396 0.71565 0.63493 0.85157 0.87990 0.87123 -0.00079 0.06960 0.08141 1.17437 0.81374 0.71327 0.64213 0.86217 0.84929 0.85598 -0.03620 -0.05239 -0.08263 1.17428 0.81408 0.71744 0.68116 0.86276 0.88771 0.91093 0.12118 0.15720 0.19852 1.17426 0.81411 0.71688 0.67494 0.85881 0.92162 0.88318 0.09153 0.23961 0.16669 1.17451 0.81367 0.73898 0.59429 0.83390 0.85947 0.80788 0.00243 0.07842 0.04193 1.17428 0.81418 0.71976 0.64567 0.84545 0.90009 0.91516 0.09284 0.18463 0.23388 1.17430 0.81411 0.72249 0.65664 0.88811 0.87966 0.88599 0.13767 0.18275 0.17566 1.17425 0.81413 0.72153 0.67506 0.87742 0.91691 0.88524 0.07095 0.22720 0.13544 1.17443 0.81389 0.74838 0.40452 0.88408 0.78595 0.89067 -0.14337 0.14903 -0.20851 1.17421 0.81423 0.72117 0.72214 0.92712 0.88622 0.90387 0.22668 0.19346 0.23122 1.17431 0.81410 0.72024 0.66429 0.86113 0.87174 0.91971 0.07870 0.14948 0.25259 1.17441 0.81399 0.74257 0.59997 0.89618 0.78562 0.91245 0.15030 0.26180 0.14451 1.17424 0.81419 0.72092 0.74240 0.92158 0.89588 0.88903 0.25874 0.21498 0.19872 1.17426 0.81408 0.72077 0.69286 0.87674 0.87401 0.92982 0.16821 0.14196 0.28976 1.17428 0.81415 0.72188 0.64458 0.86876 0.92219 0.87437 0.12842 0.20400 0.11379 1.17448 0.81408 0.74335 0.52584 0.69681 0.91430 0.91861 0.01194 0.13927 0.12818 1.17450 0.81383 0.75203 0.20984 0.81351 0.91525 0.82089 0.13727 -0.16469 0.10414 1.17426 0.81410 0.70050 0.76311 0.85937 0.87203 0.86184 0.25329 0.03670 0.23228 0.51526 0.25343 0.51816 0.23432 0.51438 0.28757 0.51304 0.26456 0.51439 0.28940 0.51834 0.25378 0.51700 0.26711 0.51694 0.26204 0.51536 0.25966 0.51085 0.23811 0.51458 0.25031 0.51354 0.26578 0.51018 0.27474 0.51425 0.26462 0.51375 0.25027 0.51014 0.26438 0.51344 0.27646 0.51620 0.27027 0.51608 0.27222 0.51427 0.26625 0.51224 0.26022 0.51282 0.26354 0.51312 0.24467 0.51144 0.29130 0.51371 0.29718 0.51251 0.26020 0.51884 0.24645 0.48767 0.17485 0.49090 0.18911 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 53 Cl O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.086234 -0.440101 -0.434749 -0.178031 0.355417 -0.169281 -0.091815 0.260279 -0.525253 -0.541635 0.054521 -0.525936 -0.517385 -0.498130 0.500922 -0.800314 -0.506276 -0.481785 -0.830685 -0.682477 -0.466417 -0.066857 0.423428 -0.567475 0.231311 0.247517 0.198054 0.222394 0.196209 0.227888 0.215892 0.221015 0.224987 0.251037 0.235112 0.220679 0.215078 0.221121 0.235977 0.225480 0.210099 0.213536 0.211699 0.219476 0.227546 0.223635 0.242212 0.197265 0.189104 0.227293 0.234711 0.337488 0.319988 0.00000 6.20833237e-02 -2.37966450e-01 5.93412793e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1578 -0.6049 1.5083 1.6327 -176.4310 -151.8985 -147.5028 12.6810 -8.9303 3.7370 -17.8202 6.7122 11.1080 12.6810 -8.9303 3.7370 -15.3186 -44.3543 10.5090 -3.9955 -61.5244 68.6987 -7.3577 -15.1563 -5.0239 2.6798 -11953.0584 -2158.4119 -1479.9538 419.1832 -320.8348 -213.7942 53.0837 174.9265 102.3297 -2229.2216 -1994.1702 -623.4908 121.3793 -4.7287 -52.1163 0 -1426.6523832 4.392E-9 1.797E-5 -13.2488893,4.9903859,8.2585033,9.4280131,-6.639436,2.7783789 C01 [X(C21H29Cl1O2)] 0.0620833 -0.2379665 0.5934128 @ 0.000002360 0.000004108 0.000014609 0.000026150 0.000015324 -0.000010089 -0.000015974 -0.000007017 0.000035768 -0.000017345 0.000001526 -0.000047609 0.000078903 0.000014614 0.000000686 -0.000012369 0.000016436 0.000012462 -0.000025153 -0.000010854 -0.000023389 -0.000008884 0.000031872 -0.000031465 0.000004252 -0.000015543 -0.000009463 0.000021347 -0.000021350 -0.000006388 -0.000075849 -0.000011404 0.000033432 -0.000003578 0.000026682 0.000032579 0.000025327 0.000021783 -0.000019931 -0.000025610 0.000040173 -0.000018720 0.000013451 -0.000011715 0.000006682 -0.000021665 -0.000033531 0.000018866 0.000043000 0.000004963 -0.000001743 0.000008482 0.000030182 0.000020446 -0.000019454 -0.000020529 0.000031821 -0.000010831 0.000009922 -0.000002396 -0.000005536 -0.000006310 0.000006166 0.000014798 0.000013428 0.000010697 0.000020992 -0.000010968 -0.000006373 0.000002672 0.000005321 0.000002418 -0.000015033 -0.000001754 0.000015073 -0.000011995 0.000002144 0.000002066 -0.000007193 -0.000003546 0.000007265 -0.000002898 0.000005947 0.000005188 0.000002292 -0.000009424 0.000002850 -0.000016790 -0.000026861 0.000002412 0.000001308 -0.000011011 0.000024171 -0.000004265 0.000005467 -0.000009370 -0.000003460 -0.000010537 -0.000025985 -0.000002324 -0.000002372 -0.000021585 0.000007858 -0.000004540 -0.000003734 0.000009955 -0.000016421 0.000000540 -0.000009304 -0.000017947 -0.000018534 0.000007139 -0.000001299 0.000002642 -0.000012020 -0.000003094 -0.000015913 -0.000006938 0.000000267 -0.000005791 -0.000011855 0.000003317 0.000021011 0.000014445 0.000000392 0.000011150 0.000012709 0.000023310 -0.000023260 0.000018167 -0.000006416 -0.000009407 0.000013672 -0.000009511 -0.000005683 0.000015685 -0.000006537 0.000004011 0.000003150 -0.000001904 0.000005140 -0.000003368 0.000009528 -0.000005385 0.000001357 -0.000001079 -0.000006430 0.000002926 0.000000281 0.000013865 -0.000014252 -0.000000795 0.000008398 -0.000011892 -0.000033912 -0.000004486 0.000003438 0.000031193 -0.000019286 319.6764999999998 AuxInfo=1/0/N:19,16,18,14,21,10,12,17,9,13,23,24,20,15,22,6,7,4,8,5,11,1,3,2/CRV:3.3,11.2,12.2,14.3/rA:53ClOOCCCCCCCCCCCC3CCC3CCCCC2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s5;s7s9;s2s5;s4;s11s12;s6;s8;s5;s8;s14s15;s8;s15;s17;s3s20s21;s11;s1s23;s4;s6;s7;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000248273 EM64L-G09RevD.01 27-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C21H29ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 319.6764999999998 0 1 AuxInfo=1/0/N:19,16,18,14,21,10,12,17,9,13,23,24,20,15,22,6,7,4,8,5,11,1,3,2/CRV:3.3,11.2,12.2,14.3/rA:53ClOOCCCCCCCCCCCC3CCC3CCCCC2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s5;s7s9;s2s5;s4;s11s12;s6;s8;s5;s8;s14s15;s8;s15;s17;s3s20s21;s11;s1s23;s4;s6;s7;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12223.inp" -scrdir="/scratch/" chk=000248273-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 000248273 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 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000508 0.000120 0.081179 0.023383 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.875116e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2306.9544101949 306 704 306 94 94 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 53 53 53 1.00e+00 60 F C21H29ClO2 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 0 319.6764999999998 AuxInfo=1/0/N:19,16,18,14,21,10,12,17,9,13,23,24,20,15,22,6,7,4,8,5,11,1,3,2/CRV:3.3,11.2,12.2,14.3/rA:53ClOOCCCCCCCCCCCC3CCC3CCCCC2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s5;s7s9;s2s5;s4;s11s12;s6;s8;s5;s8;s14s15;s8;s15;s17;s3s20s21;s11;s1s23;s4;s6;s7;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3914607 0.1069546 0.0991273 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= 21321 NPrTT= 105701 LenC2= 18504 LenP2D= 58017. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 7.33D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 284 284 284 285 286 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1426.07815266220 -1422.32649249805 3.751660164156 -1426.20217448109 -3.875681983045 -1426.62143818948 -0.419263708382 -1426.64537412442 -0.023935934948 -1426.65067873085 -0.005304606431 -1426.65164998559 -0.000971254740 -1426.65183529385 -0.000185308254 -1426.65185360058 -0.000018306737 -1426.65239929151 -0.000545690927 -1426.65240771996 -0.000008428448 -1426.65240521194 0.000002508018 -1426.65240874956 -0.000003537619 -1426.65240913332 -0.000000383759 -1426.65240913686 -0.000000003542 -1426.65240913726 -0.000000000394 -1426.65240913740 -0.000000000142 -1426.65240913743 -0.000000000030 -1426.65240914 18 1.420248973951e+03 -7.955330915378e+03 2.801475122095e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303748 IEndB= 303748 NGot= 939524096 MDV= 939330931 LenX= 939330931 LenY= 939236854 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 939523256 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 162 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.99D-14 1.00D-09 XBig12= 2.80D+02 5.59D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.99D-14 1.00D-09 XBig12= 1.08D+02 2.36D+00. 159 vectors produced by pass 2 Test12= 1.99D-14 1.00D-09 XBig12= 5.03D-01 2.58D-01. 159 vectors produced by pass 3 Test12= 1.99D-14 1.00D-09 XBig12= 2.64D-04 2.24D-03. 80 vectors produced by pass 4 Test12= 1.99D-14 1.00D-09 XBig12= 3.09D-08 1.14D-05. 4 vectors produced by pass 5 Test12= 1.99D-14 1.00D-09 XBig12= 2.42D-12 2.00D-07. 2 vectors produced by pass 6 Test12= 1.99D-14 1.00D-09 XBig12= 1.88D-15 2.99D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 722 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 268.658 -5.523 219.641 -8.187 -0.789 202.529 371.579 -23.109 418.083 -25.244 11.099 360.477 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11394.400S 2018-01-27T19:05:31.000+01:00 -100.75667 -18.76630 -18.75175 -9.98290 -9.95971 -9.94378 -9.92500 -9.91630 -9.91266 -9.90034 -9.89929 -9.89773 -9.89673 -9.89652 -9.89499 -9.89389 -9.89330 -9.89315 -9.89257 -9.89173 -9.89077 -9.89036 -9.88496 -9.87959 -9.23493 -7.06184 -7.04614 -7.04596 -0.93533 -0.91890 -0.83259 -0.79068 -0.77103 -0.72925 -0.71485 -0.69503 -0.69100 -0.67642 -0.65443 -0.64298 -0.61986 -0.61344 -0.60759 -0.56701 -0.55077 -0.54839 -0.52468 -0.51307 -0.50425 -0.49086 -0.47698 -0.46309 -0.44804 -0.44028 -0.43232 -0.41925 -0.41447 -0.41124 -0.39580 -0.39252 -0.38936 -0.38379 -0.37230 -0.36037 -0.35869 -0.35426 -0.35319 -0.34777 -0.34424 -0.33938 -0.33377 -0.33254 -0.33160 -0.32934 -0.32252 -0.31177 -0.30870 -0.30621 -0.30357 -0.29727 -0.29438 -0.28706 -0.28655 -0.27706 -0.27369 -0.26846 -0.26309 -0.24998 -0.24224 -0.23896 -0.23410 -0.21933 -0.21669 -0.19724 -0.03554 -0.01662 -0.01175 0.00400 0.04601 0.04820 0.06536 0.07955 0.08162 0.08319 0.09331 0.09795 0.10112 0.10461 0.10865 0.11507 0.12034 0.12219 0.12541 0.12811 0.13217 0.13378 0.13668 0.14004 0.14601 0.14941 0.15175 0.15465 0.15807 0.16470 0.16733 0.16974 0.17276 0.17988 0.18300 0.18738 0.18808 0.19129 0.19628 0.20193 0.20753 0.20988 0.21136 0.21522 0.22160 0.22830 0.22908 0.23587 0.23670 0.24220 0.25010 0.25253 0.25924 0.26099 0.26785 0.27621 0.28890 0.29337 0.29645 0.30454 0.30663 0.30883 0.30988 0.31624 0.32127 0.33313 0.33990 0.34221 0.35109 0.35807 0.36029 0.36666 0.37224 0.38405 0.38773 0.38931 0.39577 0.40508 0.40916 0.41813 0.42487 0.42555 0.43006 0.43892 0.44425 0.44901 0.45532 0.46102 0.47396 0.48357 0.48867 0.49685 0.49993 0.50969 0.51447 0.52348 0.52641 0.52801 0.53871 0.55147 0.55885 0.56508 0.57325 0.57964 0.59378 0.60156 0.61702 0.62245 0.63605 0.64081 0.64959 0.65451 0.66131 0.66647 0.67432 0.68630 0.71332 0.72447 0.73473 0.74635 0.77036 0.78065 0.80719 0.82262 0.82412 0.83538 0.85288 0.86227 0.86797 0.88767 0.89866 0.90390 0.91624 0.93309 0.93694 0.95073 0.96384 0.96711 0.97366 0.99052 0.99823 1.01037 1.01706 1.02723 1.03642 1.04461 1.04712 1.05925 1.07579 1.08809 1.10010 1.10617 1.11222 1.11276 1.13733 1.14462 1.15653 1.16412 1.16581 1.17777 1.18426 1.18967 1.20380 1.21810 1.23833 1.24351 1.26387 1.27636 1.28669 1.29715 1.32225 1.32597 1.36259 1.37314 1.40321 1.44911 1.45085 1.47098 1.49705 1.54788 1.63262 1.65629 1.77900 1.82375 5.84650 5.84830 5.86102 8.83427 22.36434 22.43422 22.53293 22.55558 22.60424 22.61212 22.61629 22.63387 22.64741 22.65903 22.66183 22.68098 22.69279 22.70821 22.71265 22.72672 22.74392 22.75800 22.78058 22.79338 22.80045 41.53500 41.58117 217.74614 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 53 Cl O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.086215 -0.440099 -0.434759 -0.177598 0.355097 -0.170444 -0.090949 0.260109 -0.525291 -0.541779 0.054644 -0.525834 -0.517743 -0.498137 0.501100 -0.800278 -0.506309 -0.481587 -0.830765 -0.682529 -0.466358 -0.066896 0.423474 -0.567433 0.231203 0.247873 0.197888 0.222402 0.196233 0.227894 0.215911 0.221037 0.224982 0.251124 0.235155 0.220733 0.215140 0.221179 0.235990 0.225486 0.210037 0.213512 0.211635 0.219480 0.227576 0.223637 0.242212 0.197257 0.189104 0.227275 0.234719 0.337493 0.319984 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl O O C C C C C C C C C C C C C C C C C C C C C 0.086215 -0.102606 -0.114775 0.053605 0.355097 0.077428 0.106939 0.260109 -0.106656 -0.097973 0.054644 -0.079816 -0.031464 -0.062264 0.501100 -0.117624 -0.082760 -0.269952 -0.160072 -0.243061 -0.049979 0.167823 0.423474 -0.567433 0.00000 -3.16194336e-02 -3.74011698e-01 -5.20943902e-01 2.68657803e+02 -5.52293556e+00 2.19640802e+02 -8.18720043e+00 -7.88926135e-01 2.02529412e+02 -4.9509 0.0016 0.0026 0.0027 0.7700 10.9163 23.1449 39.5570 52.0557 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.0448 39.0936 52.0370 63.4701 90.4466 99.9842 117.8745 123.8025 172.4760 182.6120 195.3333 206.3430 222.1292 231.3392 245.9383 256.1348 269.3064 270.7038 278.4583 284.0035 291.3042 296.4582 307.4679 312.2879 320.9345 345.1887 356.3824 396.7825 401.0190 405.3914 417.3546 442.7333 453.2920 463.4677 479.3502 492.7414 520.5559 554.6343 570.0674 586.1748 604.2187 630.9742 651.6210 692.2778 715.2969 733.3653 794.1018 800.7987 812.4635 834.9862 836.1881 837.5935 878.7410 882.4225 910.4637 916.2066 934.3224 948.2634 962.2090 970.2448 977.7595 984.5257 991.4872 999.5060 1007.2873 1018.2334 1020.4260 1030.9353 1043.4553 1067.6646 1072.8180 1085.3812 1108.7476 1119.8609 1123.5966 1126.1006 1137.3969 1138.6515 1150.3576 1164.7274 1167.8475 1184.0665 1190.4495 1194.5702 1209.5897 1222.7253 1226.8857 1245.3743 1250.1546 1268.4830 1270.7303 1272.3206 1274.4915 1295.5600 1299.7559 1304.3343 1308.2549 1321.6170 1325.6706 1328.7644 1331.6797 1337.7781 1342.5873 1346.3431 1352.7648 1358.6091 1365.7949 1375.6559 1388.0617 1395.5428 1453.6562 1456.4988 1457.8525 1458.2113 1464.8749 1467.5792 1471.0993 1473.6985 1480.6310 1488.8443 1489.6864 1495.6726 1682.7283 2247.9088 2919.4983 2923.5239 2929.4190 2934.5979 2961.8155 2964.0943 2967.1338 2975.6551 2981.1331 2990.3818 2992.6017 2997.4988 3002.0692 3019.5950 3029.2388 3029.4182 3034.4276 3042.5475 3045.7985 3054.9924 3056.2485 3072.2379 3078.7553 3084.3220 3087.9444 3091.2067 3096.6998 3538.8622 3543.3772 8.6771 4.8466 5.7345 3.3226 2.7897 1.9695 3.7918 3.3767 1.8584 1.9579 3.0606 2.2182 3.1241 3.2122 1.7143 3.1076 2.8007 2.5613 2.0102 2.0278 2.1910 2.4558 2.2908 2.8730 2.3281 2.4755 2.4958 3.4727 3.3642 3.6753 3.8651 3.3661 1.9913 4.7479 3.8324 2.6908 3.1054 4.2444 4.2449 3.0422 3.8338 3.6019 3.3229 3.3453 3.0035 2.7098 1.9720 1.7638 1.8381 1.9210 2.2728 1.8489 2.0402 1.7862 2.0153 1.9934 1.7035 1.9346 2.1201 2.8334 2.4979 2.3614 2.3684 2.4203 2.6432 2.2153 2.0740 1.8282 1.9893 2.0707 2.2411 2.4815 1.8242 2.1718 2.0950 2.0383 2.2191 1.9812 1.4956 1.7177 1.9677 1.8614 1.5111 2.3346 1.8001 1.3982 1.6442 1.3699 1.4154 1.5546 1.4068 1.4273 1.4486 1.3927 1.3753 1.6358 1.5343 1.3966 1.3325 1.4011 1.4128 1.4733 1.4387 1.6183 1.3994 1.4506 1.5136 1.2351 1.2341 1.1947 1.0852 1.0758 1.0879 1.0721 1.0755 1.0774 1.0784 1.0838 1.0650 1.0656 1.0756 1.0616 7.7815 12.0096 1.0820 1.0800 1.0664 1.0670 1.0599 1.0659 1.0609 1.0817 1.0382 1.0579 1.0649 1.0443 1.0834 1.1001 1.0623 1.0868 1.0961 1.0949 1.1004 1.0958 1.1010 1.0989 1.0972 1.0903 1.0987 1.1000 1.1025 1.0657 1.0660 0.0027 0.0044 0.0091 0.0079 0.0134 0.0116 0.0310 0.0305 0.0326 0.0385 0.0688 0.0556 0.0908 0.1013 0.0611 0.1201 0.1197 0.1106 0.0918 0.0964 0.1095 0.1272 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