Gaussian 09 GINC-KIMIK2124 CBGUSER 000064615 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 368.11949999999973 0 1 AuxInfo=1/0/N:17,16,18,13,14,15,21,10,11,12,22,24,7,8,9,20,23,19,6,1,5,4,3,2/E:(4,5,6)(8,9,10)(13,14,15)/CRV:7.3,11.3,12.3,16.3,17.3,18.3,21.2,23.1/rA:49BrOO1NN2CCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;;;;s6s7;s6s8;s6s9;s7s8;s7s9;s8s9;s4;s4;s2s16;s2s3;s19;s20;s5s20;s1s21;s5s23;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s21;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24834.inp" -scrdir="/scratch/" chk=000064615.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000064615 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 79 16 16 14 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 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 20 20 21 21 22 23 24 23 18 19 19 6 16 17 22 24 10 11 12 10 13 14 25 11 13 15 26 12 14 15 27 28 29 30 31 32 33 34 35 36 37 38 39 18 40 41 42 43 44 45 46 20 21 22 23 47 48 24 49 1.8835 1.4215 1.3728 1.2265 1.4613 1.4629 1.4628 1.3519 1.352 1.5448 1.5449 1.544 1.5385 1.538 1.5382 1.0958 1.5384 1.5379 1.5382 1.096 1.5384 1.5382 1.5382 1.0958 1.095 1.098 1.0961 1.0942 1.0981 1.0933 1.0969 1.097 1.097 1.097 1.097 1.0969 1.5203 1.0941 1.094 1.0958 1.0904 1.0966 1.0941 1.0969 1.4637 1.3847 1.3797 1.3904 1.0866 1.0855 1.3856 1.0858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 6 6 16 22 4 4 4 10 10 11 10 10 10 13 13 14 11 11 11 13 13 15 12 12 12 14 14 15 6 6 6 7 7 28 6 6 6 8 8 30 6 6 6 9 9 32 7 7 7 8 8 34 7 7 7 9 9 36 8 8 8 9 9 38 4 4 4 18 18 40 4 4 4 42 42 43 2 2 2 16 16 45 2 2 3 19 19 21 20 20 23 5 5 20 1 1 21 5 5 23 2 4 4 4 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 19 16 17 17 24 10 11 12 11 12 12 13 14 25 14 25 25 13 15 26 15 26 26 14 15 27 15 27 27 7 28 29 28 29 29 8 30 31 30 31 31 9 32 33 32 33 33 8 34 35 34 35 35 9 36 37 36 37 37 9 38 39 38 39 39 18 40 41 40 41 41 42 43 44 43 44 44 16 45 46 45 46 46 3 20 20 21 22 22 23 47 47 20 48 48 21 24 24 23 49 49 116.3356 110.4986 110.5078 110.4176 116.3632 109.9294 110.6213 109.9429 108.6827 108.8135 108.8104 109.1911 109.1776 109.8119 109.225 109.7419 109.6757 109.1943 109.1748 109.8474 109.2329 109.701 109.6729 109.1958 109.1918 109.8194 109.2098 109.6511 109.7553 110.3812 112.961 110.6538 105.8004 109.6813 107.1884 110.3798 112.2348 113.1132 107.3175 106.4355 107.0136 110.361 110.5214 113.753 109.6235 105.3948 106.9846 110.0613 109.929 110.0251 109.9357 110.0103 106.8269 110.0835 109.9646 109.9476 109.9652 109.9518 106.8759 110.0766 109.9247 110.0022 109.9232 110.0267 106.8346 110.6756 112.2764 114.566 105.0278 106.7013 106.995 113.8427 115.3835 109.6775 108.3881 107.18 101.3761 108.7484 106.3571 109.4976 112.1238 110.5377 109.4641 123.7436 111.2323 125.0242 120.6898 120.5909 118.7192 119.325 121.9436 118.7314 123.6397 114.3207 122.0397 121.0151 121.071 117.9139 124.039 114.399 121.5621 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 19 19 19 18 18 16 16 16 17 17 17 6 6 6 17 17 17 6 6 6 16 16 16 24 24 22 22 4 4 4 11 11 11 12 12 12 4 4 4 10 10 10 12 12 12 4 4 4 10 10 10 11 11 11 13 13 13 14 14 14 25 25 25 10 10 10 14 14 14 25 25 25 10 10 10 13 13 13 25 25 25 13 13 13 15 15 15 26 26 26 11 11 11 15 15 15 26 26 26 11 11 11 13 13 13 26 26 26 14 14 14 15 15 15 27 27 27 12 12 12 15 15 15 27 27 27 12 12 12 14 14 14 27 27 27 4 4 4 40 40 40 41 41 41 2 2 3 3 19 19 22 22 19 19 21 21 20 20 47 47 1 1 21 21 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 23 18 18 18 19 19 6 6 6 6 6 6 16 16 16 16 16 16 17 17 17 17 17 17 22 22 24 24 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 16 45 46 3 20 10 11 12 10 11 12 18 40 41 18 40 41 42 43 44 42 43 44 20 48 23 49 7 28 29 7 28 29 7 28 29 8 30 31 8 30 31 8 30 31 9 32 33 9 32 33 9 32 33 6 28 29 6 28 29 6 28 29 8 34 35 8 34 35 8 34 35 9 36 37 9 36 37 9 36 37 6 30 31 6 30 31 6 30 31 7 34 35 7 34 35 7 34 35 9 38 39 9 38 39 9 38 39 6 32 33 6 32 33 6 32 33 7 36 37 7 36 37 7 36 37 8 38 39 8 38 39 8 38 39 2 45 46 2 45 46 2 45 46 21 22 21 22 23 47 23 47 5 48 5 48 1 24 1 24 5 49 5 49 179.9988 -59.0632 59.1217 -0.0058 -179.9662 -57.4859 62.5469 -177.2528 -179.9982 -59.9654 60.2349 -178.2297 64.7643 -57.5496 -55.6647 -172.6707 65.0154 75.1859 -51.0728 -164.7476 -47.3737 -173.6325 72.6927 -0.003 179.9746 0.0052 179.9895 -179.5781 62.2012 -57.9769 59.2193 -59.0015 -179.1795 -59.1262 -177.347 62.475 -179.9961 60.3394 -60.8704 -59.2191 -178.8836 59.9067 59.1283 -60.5361 178.2541 179.5754 58.1488 -62.2157 59.1319 -62.2947 177.3408 -59.1332 179.4402 59.0757 -59.7308 62.7919 178.094 59.6227 -177.8546 -62.5525 179.9012 -57.5762 57.7259 59.7471 -179.0202 -61.641 -59.577 61.6557 179.035 -179.8419 -58.6092 58.7701 -59.7564 61.5505 178.9645 59.5761 -179.117 -61.703 179.8816 -58.8115 58.6025 59.7317 -177.6752 -63.3743 -59.6316 62.9616 177.2624 -179.9267 -57.3335 56.9673 -59.7497 179.0216 61.6472 59.5776 -61.6511 -179.0255 179.8189 58.5902 -58.7842 59.7698 -179.006 -61.6336 -59.5696 61.6546 179.027 -179.8281 -58.6039 58.7685 -59.6688 62.2892 177.1139 59.6773 -178.3646 -63.54 -179.933 -57.975 56.8497 59.7852 -61.5214 -178.9382 -59.5498 179.1436 61.7268 -179.8474 58.8461 -58.5708 -59.7961 178.9788 61.5927 59.5414 -61.6837 -179.0699 179.775 58.5499 -58.8363 179.2585 61.934 -60.5061 -59.3533 -176.6778 60.882 54.0075 -63.3171 174.2428 -0.0386 -179.9513 -179.9983 0.0889 -179.9141 0.0776 0.0002 179.992 179.9148 -0.061 0.0003 -179.9755 -179.9518 0.0018 0.0563 -179.9902 179.9488 -0.0344 -0.0048 -179.9879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 294 294 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 49 49 49 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= 18721 NPrTT= 93660 LenC2= 15468 LenP2D= 48283. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 291 RedAO= T EigKep= 1.06D-03 NBF= 291 NBsUse= 291 1.00D-06 EigRej= -1.00D+00 NBFU= 291 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00288 0.00356 0.00574 0.00859 0.00931 0.00950 0.00995 0.01065 0.01094 0.01123 0.01248 0.01982 0.02148 0.02240 0.02250 0.02272 0.02298 0.02310 0.02336 0.02357 0.02400 0.02809 0.02816 0.03901 0.04130 0.04175 0.04514 0.04540 0.04592 0.04654 0.04687 0.04696 0.04725 0.04807 0.04933 0.05107 0.05137 0.05282 0.05439 0.05506 0.05524 0.05798 0.06153 0.06401 0.06619 0.06761 0.07006 0.07199 0.07268 0.07521 0.07677 0.07740 0.07774 0.07819 0.07845 0.07919 0.08044 0.08135 0.08761 0.08807 0.09062 0.09197 0.09532 0.10027 0.10606 0.11233 0.12682 0.13368 0.14921 0.15261 0.15373 0.15928 0.15999 0.16016 0.16060 0.16264 0.18617 0.21470 0.22434 0.22776 0.23334 0.23511 0.24368 0.24713 0.24880 0.24959 0.25008 0.25045 0.25227 0.25535 0.25702 0.26038 0.26152 0.26285 0.27039 0.28113 0.28479 0.28657 0.28921 0.29449 0.30434 0.31702 0.33727 0.33879 0.33921 0.33984 0.34012 0.34018 0.34022 0.34028 0.34035 0.34061 0.34096 0.34140 0.34151 0.34166 0.34190 0.34233 0.34298 0.34354 0.34533 0.34560 0.34904 0.35055 0.35289 0.35331 0.35396 0.36711 0.38024 0.38618 0.43890 0.44878 0.46517 0.47715 0.48106 0.49179 0.51519 0.53816 0.54709 0.91035 RFO step: Lambda=-2.26827327D-08. 1 2 3 0.00118584 0.00000113 0.00000000 0.00000053 0.00000002 0.00000002 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 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 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 3.70202 2.83210 2.62998 2.37096 2.84983 2.80367 2.79637 2.57611 2.58028 2.94745 2.95647 2.94342 2.93417 2.93480 2.93014 2.09364 2.93824 2.93492 2.93365 2.09438 2.93576 2.92970 2.93383 2.09385 2.09281 2.09308 2.09566 2.09529 2.09400 2.09145 2.09441 2.09545 2.09467 2.09459 2.09453 2.09549 2.89955 2.08304 2.10404 2.11156 2.08165 2.08732 2.08648 2.08541 2.82583 2.68039 2.68109 2.65779 2.06404 2.06801 2.67335 2.06877 2.03430 2.02526 2.03625 1.94434 2.06246 1.90664 1.97305 1.91654 1.90181 1.87376 1.88938 1.91337 1.90645 1.90210 1.91309 1.91356 1.91520 1.90858 1.90908 1.90845 1.90951 1.91366 1.91450 1.91980 1.90839 1.89696 1.91214 1.91468 1.91176 1.93720 1.93197 1.89151 1.89956 1.93209 1.87052 1.93038 1.91507 1.91764 1.91656 1.91199 1.87128 1.93361 1.90334 1.92579 1.93174 1.89018 1.87846 1.91256 1.91925 1.92012 1.92081 1.92008 1.87070 1.90113 1.92190 1.92416 1.92238 1.92158 1.87273 1.90937 1.92099 1.92115 1.92001 1.92182 1.87029 1.90279 1.93354 1.96301 1.89671 1.90665 1.85977 1.98927 1.93656 1.90160 1.89194 1.87411 1.86541 1.86410 1.89864 1.89480 1.96631 1.94324 1.89501 2.15992 1.94931 2.17395 2.13473 2.07676 2.07169 2.05714 2.09467 2.13138 2.14825 2.04148 2.09345 2.09678 2.08756 2.09885 2.12799 2.03858 2.11662 -2.91731 -0.79047 1.26868 0.01739 -3.12361 -1.08516 1.03554 -3.13578 2.85199 -1.31049 0.80138 2.32764 0.24121 -1.83806 -1.56931 2.62745 0.54818 1.05614 -1.08541 -3.13454 -1.32494 2.81669 0.76756 0.00052 -3.14030 -0.00117 3.13993 -3.11733 1.05448 -0.99213 1.00258 -1.10880 3.12777 -1.03994 3.13186 1.08525 -3.13298 1.03322 -1.02002 -1.00955 -3.12654 1.10341 1.02301 -1.09397 3.13597 3.09664 0.96636 -1.09341 1.02563 -1.10465 3.11876 -1.02502 3.12788 1.06811 -1.02903 1.10134 -3.13034 1.06747 -3.08533 -1.03383 -3.12345 -0.99307 1.05843 1.04475 -3.12493 -1.06840 -1.04771 1.06580 3.12232 3.13215 -1.03753 1.01900 -1.04227 1.06757 3.13066 1.05441 -3.11893 -1.05585 -3.12644 -1.01660 1.04648 1.04353 -3.12355 -1.07277 -1.04729 1.06881 3.11959 3.13905 -1.02803 1.02274 -1.05290 3.11773 1.06028 1.03767 -1.07489 -3.13234 3.13797 1.02541 -1.03204 1.04883 -3.12279 -1.06509 -1.04143 1.07014 3.12784 -3.14122 -1.02965 1.02805 -1.05013 1.06346 3.11877 1.05038 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0.00001 -0.00004 -0.00001 0.00000 0.00004 0.00001 0.00000 -0.00001 0.00008 0.00005 -0.00018 0.00002 0.00004 0.00001 0.00007 -0.00006 -0.00006 0.00003 0.00001 0.00004 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00003 0.00002 0.00000 -0.00001 0.00003 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00004 -0.00015 0.00021 -0.00013 -0.00004 0.00006 -0.00001 0.00006 0.00000 0.00000 -0.00007 0.00002 -0.00010 -0.00014 0.00003 0.00009 0.00013 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00229 -0.00233 -0.00241 0.00004 -0.00004 -0.00009 -0.00006 -0.00010 -0.00011 -0.00008 -0.00012 0.00191 0.00213 0.00202 0.00185 0.00207 0.00196 -0.00123 -0.00126 -0.00132 -0.00128 -0.00131 -0.00137 0.00009 -0.00003 -0.00009 0.00004 0.00014 0.00031 0.00019 0.00010 0.00028 0.00015 0.00009 0.00026 0.00013 -0.00023 -0.00020 -0.00022 -0.00005 -0.00002 -0.00005 -0.00009 -0.00006 -0.00009 0.00020 0.00020 0.00022 0.00006 0.00006 0.00007 0.00012 0.00012 0.00014 -0.00010 -0.00012 -0.00017 -0.00007 -0.00009 -0.00014 -0.00005 -0.00007 -0.00011 0.00002 0.00004 0.00003 -0.00005 -0.00003 -0.00004 -0.00006 -0.00004 -0.00005 0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 0.00003 0.00001 0.00002 0.00001 0.00006 0.00006 0.00002 0.00007 0.00007 0.00002 0.00007 0.00007 0.00001 0.00000 0.00002 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00006 0.00009 0.00007 0.00007 0.00009 0.00008 0.00004 0.00007 0.00005 -0.00010 -0.00010 -0.00011 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 0.00001 0.00002 0.00001 0.00002 0.00003 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00004 -0.00002 -0.00005 -0.00007 -0.00005 -0.00002 -0.00004 -0.00002 -0.00035 -0.00016 -0.00031 -0.00059 -0.00040 -0.00055 -0.00061 -0.00042 -0.00057 -0.00031 -0.00027 -0.00040 -0.00036 0.00007 0.00008 0.00004 0.00004 -0.00010 0.00003 -0.00007 0.00006 -0.00005 -0.00004 -0.00005 -0.00005 0.00008 -0.00006 0.00007 -0.00007 3.70199 2.83227 2.62996 2.37097 2.84982 2.80353 2.79636 2.57612 2.58028 2.94746 2.95648 2.94342 2.93421 2.93480 2.93013 2.09364 2.93825 2.93490 2.93365 2.09437 2.93575 2.92968 2.93382 2.09385 2.09280 2.09308 2.09565 2.09528 2.09399 2.09143 2.09441 2.09545 2.09467 2.09459 2.09453 2.09549 2.89954 2.08300 2.10409 2.11154 2.08168 2.08730 2.08649 2.08539 2.82583 2.68037 2.68109 2.65781 2.06404 2.06801 2.67335 2.06877 2.03414 2.02537 2.03612 1.94436 2.06245 1.90684 1.97301 1.91642 1.90175 1.87373 1.88943 1.91332 1.90653 1.90205 1.91309 1.91356 1.91520 1.90859 1.90906 1.90845 1.90950 1.91367 1.91451 1.91976 1.90838 1.89696 1.91218 1.91469 1.91176 1.93719 1.93206 1.89156 1.89939 1.93211 1.87056 1.93039 1.91514 1.91758 1.91650 1.91202 1.87130 1.93365 1.90333 1.92577 1.93173 1.89019 1.87846 1.91256 1.91925 1.92013 1.92082 1.92007 1.87069 1.90110 1.92192 1.92416 1.92236 1.92161 1.87273 1.90939 1.92099 1.92115 1.92002 1.92180 1.87028 1.90282 1.93339 1.96322 1.89658 1.90661 1.85983 1.98926 1.93662 1.90160 1.89194 1.87404 1.86543 1.86400 1.89850 1.89483 1.96640 1.94337 1.89500 2.15991 1.94934 2.17394 2.13474 2.07674 2.07170 2.05714 2.09469 2.13135 2.14825 2.04148 2.09346 2.09678 2.08758 2.09883 2.12800 2.03857 2.11661 -2.91961 -0.79280 1.26627 0.01744 -3.12366 -1.08525 1.03548 -3.13588 2.85188 -1.31057 0.80126 2.32954 0.24334 -1.83605 -1.56746 2.62952 0.55013 1.05492 -1.08667 -3.13585 -1.32623 2.81537 0.76619 0.00061 -3.14033 -0.00125 3.13997 -3.11718 1.05479 -0.99194 1.00268 -1.10853 3.12792 -1.03985 3.13212 1.08539 -3.13320 1.03302 -1.02024 -1.00960 -3.12656 1.10336 1.02292 -1.09403 3.13589 3.09684 0.96656 -1.09319 1.02569 -1.10460 3.11884 -1.02490 3.12800 1.06825 -1.02914 1.10122 -3.13050 1.06740 -3.08543 -1.03397 -3.12350 -0.99314 1.05832 1.04477 -3.12489 -1.06838 -1.04776 1.06577 3.12228 3.13209 -1.03757 1.01894 -1.04225 1.06758 3.13067 1.05443 -3.11893 -1.05584 -3.12641 -1.01659 1.04650 1.04354 -3.12349 -1.07271 -1.04727 1.06889 3.11966 3.13907 -1.02796 1.02282 -1.05288 3.11773 1.06030 1.03765 -1.07492 -3.13235 3.13798 1.02541 -1.03202 1.04888 -3.12270 -1.06502 -1.04136 1.07024 3.12792 -3.14118 -1.02958 1.02810 -1.05023 1.06336 3.11866 1.05029 -3.11930 -1.06400 3.13646 -1.03314 1.02216 1.03866 -1.07089 -3.13269 -1.05957 3.11407 1.05227 3.12439 1.01484 -1.04696 -1.04842 3.12257 1.06509 1.05673 -1.05546 -3.11294 -3.12544 1.04556 -1.01192 3.09943 1.01604 -1.11791 -1.07486 3.12494 0.99098 0.94770 -1.13568 3.01355 0.02224 -3.12334 -3.11885 0.01875 3.13672 -0.00370 -0.00090 -3.14132 -3.13728 0.00364 0.00047 3.14139 -3.14140 0.00029 -0.00100 3.14068 -3.14068 0.00130 0.00082 -3.14039 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000006 0.006294 0.001185 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.274925e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 20 20 21 21 22 23 24 23 18 19 19 6 16 17 22 24 10 11 12 10 13 14 25 11 13 15 26 12 14 15 27 28 29 30 31 32 33 34 35 36 37 38 39 18 40 41 42 43 44 45 46 20 21 22 23 47 48 24 49 1.959 1.4987 1.3917 1.2547 1.5081 1.4836 1.4798 1.3632 1.3654 1.5597 1.5645 1.5576 1.5527 1.553 1.5506 1.1079 1.5549 1.5531 1.5524 1.1083 1.5535 1.5503 1.5525 1.108 1.1075 1.1076 1.109 1.1088 1.1081 1.1067 1.1083 1.1089 1.1085 1.1084 1.1084 1.1089 1.5344 1.1023 1.1134 1.1174 1.1016 1.1046 1.1041 1.1035 1.4954 1.4184 1.4188 1.4064 1.0922 1.0943 1.4147 1.0947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 6 6 16 22 4 4 4 10 10 11 10 10 10 13 13 14 11 11 11 13 13 15 12 12 12 14 14 15 6 6 6 7 7 28 6 6 6 8 8 30 6 6 6 9 9 32 7 7 7 8 8 34 7 7 7 9 9 36 8 8 8 9 9 38 4 4 4 18 18 40 4 4 4 42 42 43 2 2 2 16 16 45 2 2 3 19 19 21 20 20 23 5 5 20 1 1 21 5 5 23 2 4 4 4 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 19 16 17 17 24 10 11 12 11 12 12 13 14 25 14 25 25 13 15 26 15 26 26 14 15 27 15 27 27 7 28 29 28 29 29 8 30 31 30 31 31 9 32 33 32 33 33 8 34 35 34 35 35 9 36 37 36 37 37 9 38 39 38 39 39 18 40 41 40 41 41 42 43 44 43 44 44 16 45 46 45 46 46 3 20 20 21 22 22 23 47 47 20 48 48 21 24 24 23 49 49 116.5566 116.039 116.6688 111.4023 118.1701 109.2427 113.0473 109.8099 108.9659 107.3583 108.2532 109.6278 109.2318 108.982 109.6119 109.6389 109.7326 109.3538 109.3823 109.3462 109.4066 109.6448 109.6929 109.9965 109.3427 108.6875 109.5576 109.7034 109.5359 110.9934 110.694 108.3757 108.837 110.7007 107.1729 110.6026 109.7255 109.8725 109.8109 109.549 107.2166 110.7878 109.0534 110.3395 110.6805 108.2995 107.6281 109.5815 109.9648 110.0147 110.0544 110.0126 107.1835 108.9268 110.117 110.2462 110.144 110.0984 107.2995 109.3987 110.0646 110.0737 110.0083 110.1121 107.1598 109.0217 110.7837 112.4722 108.6734 109.2431 106.5571 113.9767 110.9567 108.9538 108.4003 107.3785 106.8801 106.8053 108.7839 108.5641 112.661 111.3396 108.5758 123.7544 111.6875 124.5581 122.311 118.9894 118.6992 117.8653 120.0156 122.1191 123.0857 116.9682 119.9461 120.1365 119.6085 120.255 121.9247 116.8021 121.2732 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 19 19 19 18 18 16 16 16 17 17 17 6 6 6 17 17 17 6 6 6 16 16 16 24 24 22 22 4 4 4 11 11 11 12 12 12 4 4 4 10 10 10 12 12 12 4 4 4 10 10 10 11 11 11 13 13 13 14 14 14 25 25 25 10 10 10 14 14 14 25 25 25 10 10 10 13 13 13 25 25 25 13 13 13 15 15 15 26 26 26 11 11 11 15 15 15 26 26 26 11 11 11 13 13 13 26 26 26 14 14 14 15 15 15 27 27 27 12 12 12 15 15 15 27 27 27 12 12 12 14 14 14 27 27 27 4 4 4 40 40 40 41 41 41 2 2 3 3 19 19 22 22 19 19 21 21 20 20 47 47 1 1 21 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 18 18 18 19 19 6 6 6 6 6 6 16 16 16 16 16 16 17 17 17 17 17 17 22 22 24 24 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 16 45 46 3 20 10 11 12 10 11 12 18 40 41 18 40 41 42 43 44 42 43 44 20 48 23 49 7 28 29 7 28 29 7 28 29 8 30 31 8 30 31 8 30 31 9 32 33 9 32 33 9 32 33 6 28 29 6 28 29 6 28 29 8 34 35 8 34 35 8 34 35 9 36 37 9 36 37 9 36 37 6 30 31 6 30 31 6 30 31 7 34 35 7 34 35 7 34 35 9 38 39 9 38 39 9 38 39 6 32 33 6 32 33 6 32 33 7 36 37 7 36 37 7 36 37 8 38 39 8 38 39 8 38 39 2 45 46 2 45 46 2 45 46 21 22 21 22 23 47 23 47 5 48 5 48 1 24 1 24 5 49 5 -167.1496 -45.2907 72.6899 0.9966 -178.9698 -62.1752 59.3323 -179.6669 163.4072 -75.0854 45.9155 133.3637 13.8202 -105.3133 -89.9149 150.5417 31.4082 60.5124 -62.1896 -179.5958 -75.9137 161.3843 43.9781 0.0298 -179.9257 -0.0668 179.9046 -178.6096 60.4171 -56.8449 57.4436 -63.5298 179.2082 -59.5843 179.4424 62.1804 -179.5064 59.1993 -58.4427 -57.843 -179.1373 63.2207 58.6144 -62.6799 179.6781 177.4245 55.3682 -62.648 58.7643 -63.2919 178.6919 -58.7292 179.2146 61.1984 -58.9593 63.1022 -179.3551 61.1618 -176.7767 -59.234 -178.9605 -56.8989 60.6438 59.8597 -179.0453 -61.2151 -60.0293 61.0657 178.8959 179.459 -59.446 58.3842 -59.7176 61.1674 179.3735 60.4132 -178.7017 -60.4957 -179.132 -58.247 59.9591 59.79 -178.9662 -61.4653 -60.0052 61.2386 178.7394 179.8542 -58.9019 58.5989 -60.3264 178.6328 60.7497 59.4539 -61.5869 -179.47 179.7926 58.7518 -59.1313 60.0932 -178.9225 -61.0252 -59.6695 61.3147 179.212 -179.9788 -58.9946 58.9027 -60.1678 60.9319 178.6922 60.1823 -178.718 -60.9578 179.7109 -59.1894 58.5708 59.5101 -61.3584 -179.4905 -60.71 178.4216 60.2894 179.0142 58.1458 -59.9864 -60.069 178.9126 61.0262 60.5491 -60.4693 -178.3557 -179.0731 59.9085 -57.9778 177.6043 58.2243 -64.0337 -61.5515 179.0684 56.8104 54.3345 -65.0456 172.6964 1.2918 -178.9385 -178.6743 1.0954 179.7167 -0.2164 -0.0536 -179.9868 -179.7472 0.2069 0.0308 179.985 -179.9859 0.0189 -0.0543 179.9506 -179.9521 0.0778 0.0431 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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3.746958 2.717161 6.453512 5.722287 5.960292 6.572513 5.761343 4.301683 3.678009 2.629417 0.000000 10.335895 5.349199 6.184217 2.137570 9.931468 2.843675 5.216823 4.910400 4.104894 4.130642 3.743974 2.602082 5.744467 5.086282 4.758932 3.390067 1.101562 3.995473 6.244414 7.578417 7.985571 8.680123 9.358488 10.224729 6.133168 5.687499 4.445280 4.728999 4.106323 3.439801 4.377896 2.561356 2.139063 6.669304 6.188784 5.108281 6.098585 5.824673 4.532944 4.235380 3.641799 1.799739 0.000000 8.931310 4.007205 4.800769 2.114614 8.346798 3.471362 5.959482 5.656539 5.463654 4.598834 4.201209 3.939009 6.390811 6.235853 5.935923 2.566460 1.104564 2.877992 4.797298 6.063918 6.514377 7.125386 7.855479 8.656729 6.771440 6.318203 6.007346 4.807256 4.608097 3.928126 4.408037 3.945402 3.667969 7.435653 6.543107 6.285350 7.298067 7.040705 5.764344 3.638591 2.520796 1.790505 1.772037 0.000000 7.513527 2.128561 2.554379 2.733165 6.358401 4.166814 6.119438 6.532791 6.500014 4.569123 5.108951 5.067922 6.769630 6.756467 7.123132 2.208803 3.001542 1.104119 2.635176 4.057921 4.771726 5.061973 6.148105 6.805313 6.610099 7.265948 7.207148 4.380696 4.337838 5.282930 4.951394 4.857348 5.267991 7.860399 6.658859 6.640636 7.849519 8.171242 7.270023 3.099172 2.579347 3.809237 3.665383 2.335750 0.000000 7.365443 2.125309 2.924834 2.759606 6.496558 3.739519 5.011128 6.009259 5.982063 3.506258 4.825540 4.792288 5.842478 5.834626 6.702470 2.191909 3.764001 1.103549 2.825078 4.158911 4.728686 5.245433 6.105568 6.847704 5.264265 6.832727 6.787543 3.151761 3.139858 5.363365 4.607209 4.531755 5.353416 6.883494 5.662173 5.652981 6.879661 7.638250 7.118380 2.492156 3.099751 4.626265 4.338236 3.574636 1.792539 0.000000 3.068678 2.423471 4.034388 5.637209 3.938083 6.459483 7.572964 7.711908 8.948124 6.370133 6.524222 7.945834 7.599718 8.868530 8.982257 4.157104 6.363390 3.826923 2.782311 2.180553 1.092242 3.434960 2.191938 3.449579 7.751028 7.995347 9.958917 5.440624 6.651804 6.905124 5.619196 8.171789 8.299741 8.584723 6.844462 9.100346 9.744099 9.851023 9.291384 3.906337 3.948727 6.564375 7.383592 6.012065 4.491107 4.350742 0.000000 5.808885 4.074189 2.596369 7.541296 2.099773 8.784701 10.115695 10.821454 11.209309 8.671860 9.480900 9.921497 10.693775 11.104893 11.743721 6.426246 7.943287 5.108726 2.713735 2.181882 3.436410 1.094346 3.851242 3.319448 10.211466 11.395765 12.016380 8.012600 8.396009 9.785808 8.903446 9.677565 10.244960 11.735431 10.188469 10.922503 12.120208 12.715597 12.017322 6.717735 6.478297 8.537939 8.666078 7.138922 5.023747 5.300243 4.346372 0.000000 3.049065 6.084830 6.118602 9.764171 2.100213 10.732819 11.746678 12.070533 13.232825 10.539908 10.889803 12.164178 11.859092 13.057393 13.344584 8.328653 10.324225 7.564320 5.369143 3.876775 3.445244 3.318230 2.192652 1.094748 11.757774 12.320223 14.217421 9.592555 10.634337 11.222935 9.982805 12.243058 12.503280 12.794522 11.036303 13.160591 13.931909 14.206505 13.648164 8.207217 8.088546 10.579187 11.289684 9.710581 7.894513 7.926473 4.369462 4.193384 0.000000 0.3482019 0.0639648 0.0572776 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= 276 277 277 277 277 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 18721 NPrTT= 93660 LenC2= 15338 LenP2D= 47553. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 291 RedAO= T EigKep= 1.21D-03 NBF= 291 NBsUse= 291 1.00D-06 EigRej= -1.00D+00 NBFU= 291 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= 275 276 276 276 276 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1010.53377876487 -1010.54140079616 -0.007622031289 -1010.84751870734 -0.306117911179 -1010.67771836405 0.169800343288 -1010.96651847809 -0.288800114036 -1010.98603925758 -0.019520779493 -1010.98713109001 -0.001091832427 -1010.98721008668 -0.000078996670 -1010.98721611581 -0.000006029133 -1010.98721933906 -0.000003223246 -1010.98721940292 -0.000000063865 -1010.98721942061 -0.000000017685 -1010.98721942159 -0.000000000985 -1010.98721942183 -0.000000000236 -1010.98721942182 0.000000000008 -1010.98721942 15 9.987555700278e+02 -6.402033037705e+03 2.365525536188e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=915276504. IVT= 276765 IEndB= 276765 NGot= 4160749568 MDV= 3257921463 LenX= 3257921463 LenY= 3257836341 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= 42486 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.51048048e+00 -7.09021297e-01 3.48395953e-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 35 8 8 7 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 -0.002335039 -0.025569515 0.001400023 0.011913356 -0.029666659 -0.001811744 0.001581847 0.041719071 -0.002089067 0.004987474 0.008212495 -0.002740508 0.003734877 0.002183508 -0.000083785 -0.010380671 -0.009383363 0.000513119 -0.005062209 0.004646754 0.003351413 -0.004110672 0.001229393 -0.004423526 0.002798568 -0.006436052 -0.002936614 -0.007886263 -0.006851704 -0.004039137 -0.013734521 -0.012870481 0.008503360 -0.011052244 -0.003989004 -0.004090103 -0.000827363 -0.003391125 0.000386171 -0.003923658 -0.001845110 -0.002074432 -0.002835706 -0.000863010 0.001551553 0.024186273 0.008184262 -0.009722015 0.014145285 0.026101851 -0.000018800 -0.019190724 0.020200273 0.001282444 0.001466350 -0.019497778 0.000572042 -0.014485027 0.000837352 -0.000048454 -0.014666796 -0.026542148 0.001261176 0.025847599 0.021486404 -0.000760405 -0.005102874 0.010727157 -0.000713847 0.029451562 -0.004944137 0.000723191 0.001092622 -0.004453508 -0.005812541 0.000300990 -0.003609817 0.006791512 -0.005661320 0.004745031 -0.000606557 0.007728836 -0.000540249 0.002504498 0.001269633 0.005810891 -0.003881655 0.001106995 0.006724624 0.003112820 0.008532566 -0.001456610 -0.001672302 0.003528143 0.002715133 -0.005429697 0.004768809 0.005218396 0.006035088 -0.005781786 -0.004844413 0.000247859 0.006613334 -0.004507444 0.000650701 -0.000110297 0.003732897 -0.006615088 -0.006191104 -0.004727577 0.000045902 -0.006181152 -0.004338498 0.000534675 -0.000449006 0.005104175 0.006146058 -0.005355715 -0.002868362 -0.004628263 -0.001095455 -0.007045738 0.012082383 0.002186631 -0.004078397 0.011259352 -0.009369266 -0.005284632 -0.002814470 0.007146927 0.002491120 -0.000584115 -0.002437738 0.007543599 0.002207863 -0.001436261 0.006139476 -0.003219335 -0.005499548 0.003224968 -0.000293201 -0.003762358 0.007261243 -0.000496277 0.004536094 -0.006634741 0.000442736 0.041719071 0.009233319 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1011.01875740036 -1011.01877620907 -0.000018808708 -1011.01877618914 0.000000019934 -1011.01877628056 -0.000000091425 -1011.01877633700 -0.000000056436 -1011.01877634061 -0.000000003612 -1011.01877634078 -0.000000000176 -1011.01877634074 0.000000000043 -1011.01877634077 -0.000000000024 -1011.01877634 9 9.970868603605e+02 -6.321035150741e+03 2.326177087733e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=915276504. IVT= 276765 IEndB= 276765 NGot= 4160749568 MDV= 3257921463 LenX= 3257921463 LenY= 3257836341 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= 42486 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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 1.21548 0.79049 1.37812 1.01718 1.26225 0.53804 0.25491 0.46788 0.02500 0.01000 0.01628 1.13238 0.85930 0.94758 0.90477 0.98150 1.20595 1.23171 0.17173 0.40874 0.44430 1.13254 0.85914 0.97718 0.85994 1.30668 1.04040 1.02438 0.44911 0.24911 0.34126 1.15933 0.83092 0.81300 0.82364 0.88861 0.96779 1.16329 0.07814 0.10576 0.34412 1.15983 0.83027 0.89682 0.74978 1.11132 0.93037 0.86305 0.19884 0.02284 0.23447 1.17445 0.81396 0.72834 0.50289 0.80853 0.84277 0.87190 -0.05895 -0.06051 -0.03558 1.17433 0.81413 0.71885 0.59363 0.85164 0.86674 0.89209 0.01998 0.05388 0.10460 1.17434 0.81412 0.71901 0.59588 0.84971 0.87261 0.88564 0.01778 0.06917 0.09033 1.17433 0.81412 0.71852 0.59690 0.88388 0.87134 0.85526 0.11015 0.05484 0.01581 1.17430 0.81408 0.72064 0.65975 0.88457 0.89675 0.87693 0.14711 0.17484 0.16023 1.17429 0.81412 0.71864 0.66471 0.88617 0.88444 0.88841 0.13845 0.16393 0.17159 1.17429 0.81411 0.71891 0.67614 0.85901 0.88286 0.92023 0.09447 0.17129 0.24675 1.17430 0.81419 0.72065 0.65113 0.91570 0.88143 0.85754 0.21555 0.16112 0.05952 1.17430 0.81419 0.72090 0.64861 0.88547 0.88958 0.88167 0.14147 0.14622 0.14920 1.17430 0.81419 0.72070 0.65069 0.88387 0.88377 0.88739 0.15158 0.13031 0.15774 1.17429 0.81416 0.73038 0.64803 0.81406 0.90913 0.92135 0.04500 0.16115 0.16398 1.17427 0.81430 0.73185 0.72017 0.95001 0.85646 0.87422 0.22770 0.15251 0.18019 1.17449 0.81400 0.75388 0.62030 0.69833 0.90968 0.95577 0.02681 0.14894 0.18810 1.17459 0.81388 0.80362 0.22990 0.85274 0.84092 0.76399 0.07038 0.09651 0.14250 1.17435 0.81389 0.75721 0.45978 0.90667 0.88263 0.82133 -0.06530 -0.09733 0.13433 1.17441 0.81393 0.76018 0.54180 0.95156 0.87664 0.77717 0.10614 0.02685 0.16065 1.17442 0.81404 0.76618 0.55049 0.87135 0.91877 0.78924 0.14934 0.17812 0.19194 1.17454 0.81395 0.74988 0.65606 0.94672 0.78023 0.80346 -0.02361 0.02955 0.20714 1.17445 0.81409 0.77182 0.50347 0.95447 0.84929 0.77255 0.16112 0.12940 0.17190 0.51878 0.28427 0.51846 0.28647 0.51883 0.28444 0.51789 0.29133 0.51295 0.27259 0.51510 0.28496 0.51647 0.28368 0.51309 0.26747 0.51718 0.27677 0.51479 0.28760 0.51500 0.29430 0.51483 0.28839 0.51488 0.28948 0.51483 0.28689 0.51498 0.29285 0.51739 0.26057 0.51282 0.27268 0.51082 0.29117 0.51612 0.23126 0.51486 0.26567 0.51171 0.25427 0.51232 0.23843 0.50625 0.19738 0.50994 0.20193 0.51217 0.22259 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 Br O O N 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 0.024373 -0.287958 -0.239750 -0.174596 0.002409 0.412188 -0.089874 -0.088576 -0.095150 -0.509209 -0.504754 -0.558040 -0.451131 -0.451617 -0.454543 -0.381544 -0.681678 -0.290305 0.210971 0.212419 -0.189330 -0.403872 -0.137926 -0.302583 0.196952 0.195071 0.196727 0.190776 0.214464 0.199940 0.199849 0.219439 0.206051 0.197616 0.190692 0.196779 0.195639 0.198282 0.192164 0.222040 0.214501 0.198009 0.252619 0.219468 0.234023 0.249245 0.296364 0.288131 0.265235 0.00000 -1.67744095e+00 -5.07876013e-01 6.28732606e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2636 -1.2909 1.5981 4.7327 -165.0777 -156.8579 -154.4523 -6.4054 3.8267 5.2626 -6.2818 1.9381 4.3437 -6.4054 3.8267 5.2626 -254.7010 88.5759 -41.3420 -56.9796 -5.9080 14.8871 -50.0934 30.5600 2.0477 7.0017 -18166.3400 -2518.9244 -1058.5829 271.6267 107.3963 517.0786 233.3588 -122.2083 228.9550 -3336.1023 -3152.7376 -596.4796 118.2901 -10.2762 173.5396 0 -1011.0187763 3.064E-9 8.934E-6 -4.6703292,1.440903,3.2294262,-4.7622557,2.8450786,3.9126402 C01 [X(C19H25Br1N2O2)] -1.677441 -0.507876 0.6287326 @ 0.000002629 0.000009972 0.000017956 0.000011009 0.000007494 -0.000004063 0.000003176 0.000000863 -0.000004374 0.000018108 -0.000016977 -0.000003012 -0.000006333 0.000001314 0.000003847 0.000010158 0.000000875 -0.000006048 -0.000016853 -0.000009591 0.000002192 0.000009802 -0.000000345 0.000009593 0.000001235 -0.000001395 -0.000005461 0.000010336 -0.000000831 0.000002606 0.000002019 0.000004224 0.000010882 0.000000416 -0.000000204 -0.000009353 0.000001935 0.000002688 0.000020599 0.000004264 -0.000009570 0.000007197 0.000001620 0.000003606 0.000003904 -0.000024368 0.000022789 0.000005375 0.000001581 -0.000004937 -0.000031580 -0.000018203 -0.000007927 0.000004090 -0.000008104 -0.000017719 -0.000023118 -0.000000263 0.000005029 0.000005874 0.000000762 0.000001228 0.000008992 0.000003109 -0.000005701 -0.000012627 0.000000281 0.000016514 0.000004417 -0.000000693 0.000001720 -0.000002597 0.000003875 -0.000013065 0.000012230 0.000000543 0.000009703 0.000010562 -0.000001353 -0.000006486 -0.000003424 -0.000015132 -0.000017577 0.000002122 -0.000003252 -0.000013427 0.000000794 -0.000002820 0.000005369 -0.000000874 -0.000000836 0.000011554 0.000002996 0.000000730 -0.000007479 -0.000009611 0.000000287 0.000002592 -0.000010889 0.000002895 -0.000005206 0.000015855 0.000000390 -0.000002915 0.000015900 -0.000003445 -0.000015450 0.000001396 0.000001365 -0.000010903 0.000004782 0.000001738 0.000002432 0.000008734 0.000000412 0.000008878 -0.000001526 0.000004856 0.000013375 0.000000434 0.000005147 0.000003856 -0.000001373 -0.000002262 0.000014611 -0.000012624 -0.000002946 0.000009892 -0.000016865 0.000001733 -0.000001739 -0.000008759 -0.000000756 0.000006400 -0.000013128 0.000003334 -0.000005080 -0.000005835 0.000001519 0.000005584 0.000003965 -0.000002421 -0.000003909 -0.000009107 -0.000001224 0.000005871 0.000008955 368.11949999999973 AuxInfo=1/0/N:17,16,18,13,14,15,21,10,11,12,22,24,7,8,9,20,23,19,6,1,5,4,3,2/E:(4,5,6)(8,9,10)(13,14,15)/CRV:7.3,11.3,12.3,16.3,17.3,18.3,21.2,23.1/rA:49BrOO1NN2CCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;;;;s6s7;s6s8;s6s9;s7s8;s7s9;s8s9;s4;s4;s2s16;s2s3;s19;s20;s5s20;s1s21;s5s23;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s21;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000064615 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C19H25BrN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 368.11949999999973 0 1 AuxInfo=1/0/N:17,16,18,13,14,15,21,10,11,12,22,24,7,8,9,20,23,19,6,1,5,4,3,2/E:(4,5,6)(8,9,10)(13,14,15)/CRV:7.3,11.3,12.3,16.3,17.3,18.3,21.2,23.1/rA:49BrOO1NN2CCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;;;;s6s7;s6s8;s6s9;s7s8;s7s9;s8s9;s4;s4;s2s16;s2s3;s19;s20;s5s20;s1s21;s5s23;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s21;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21687.inp" -scrdir="/scratch/" chk=000064615-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000064615 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 79 16 16 14 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 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000494 0.000116 0.083056 0.024546 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.649808e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1986.7524314134 291 671 291 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368.11949999999973 AuxInfo=1/0/N:17,16,18,13,14,15,21,10,11,12,22,24,7,8,9,20,23,19,6,1,5,4,3,2/E:(4,5,6)(8,9,10)(13,14,15)/CRV:7.3,11.3,12.3,16.3,17.3,18.3,21.2,23.1/rA:49BrOO1NN2CCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;;;;s6s7;s6s8;s6s9;s7s8;s7s9;s8s9;s4;s4;s2s16;s2s3;s19;s20;s5s20;s1s21;s5s23;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s21;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.466957 0.000000 6.631622 2.334845 0.000000 8.591739 3.749042 5.136908 0.000000 4.222598 4.835733 4.265359 8.566942 0.000000 9.262676 4.862879 6.427393 1.508064 9.684214 0.000000 10.084880 6.339453 7.916332 3.883716 10.863819 2.564929 0.000000 10.049349 6.762162 8.673956 3.922241 11.381725 2.564599 2.537863 0.000000 11.653651 7.378824 8.770368 3.886434 12.184731 2.560697 2.523338 2.534036 0.000000 9.095387 4.888715 6.407882 2.501481 9.523350 1.559725 1.552695 2.977502 2.951308 0.000000 9.043382 5.419739 7.320844 2.563053 10.102578 1.564496 2.978248 1.554852 2.971767 2.542937 0.000000 10.796061 6.171566 7.435527 2.508479 10.998781 1.557591 2.964699 2.970056 1.553539 2.511662 2.529874 0.000000 9.856650 6.747439 8.627697 4.385156 11.206167 2.999504 1.553031 1.553090 2.966711 2.538262 2.535784 3.577782 0.000000 11.503190 7.383904 8.743729 4.370736 12.039044 3.013860 1.550565 2.977911 1.550331 2.530052 3.595353 2.542488 2.536275 0.000000 11.468851 7.742222 9.426417 4.394053 12.502086 3.002054 2.968540 1.552420 1.552516 3.577100 2.535685 2.534070 2.534628 2.534814 0.000000 7.113158 2.435169 4.249752 1.483641 7.240725 2.537683 4.486717 4.524877 5.094795 3.043026 3.094341 3.879755 4.800331 5.358738 5.381934 0.000000 9.276272 4.453376 5.552172 1.479776 9.062309 2.543073 5.083940 4.642326 4.408854 3.855588 3.255127 2.913811 5.458075 5.275328 4.839562 2.448107 0.000000 6.895246 1.498681 2.774950 2.457522 6.198065 3.693152 5.389578 5.912895 6.137773 3.852507 4.553421 4.842115 5.985803 6.227122 6.676200 1.534375 3.219566 0.000000 5.480392 1.391727 1.254659 4.891412 3.787088 6.096970 7.530398 8.116463 8.563354 6.060806 6.770344 7.300086 8.055176 8.524137 9.038191 3.721495 5.442240 2.459260 0.000000 4.244070 2.389803 2.436957 6.127534 2.446000 7.242194 8.528552 9.013726 9.748942 7.142762 7.708551 8.556116 8.896992 9.659461 10.083592 4.802499 6.694751 3.779891 1.495362 0.000000 2.929587 2.769574 3.711315 6.348492 2.845906 7.290140 8.435379 8.710167 9.800495 7.173332 7.485076 8.728552 8.574455 9.697507 9.931857 4.897745 7.002450 4.266675 2.552527 1.418399 0.000000 4.715181 3.700950 2.902188 7.376099 1.363221 8.547817 9.819779 10.404058 11.030197 8.420952 9.089180 9.799418 10.262541 10.915320 11.436813 6.122270 7.857533 4.964245 2.511069 1.418774 2.440804 0.000000 1.959024 4.175114 4.855997 7.725525 2.430763 8.621710 9.657276 9.884181 11.114475 8.466090 8.713686 10.086316 9.709487 10.976355 11.171636 6.260945 8.357878 5.672770 3.814692 2.419659 1.406444 2.757075 0.000000 2.928756 5.008728 5.055173 8.709537 1.365424 9.708778 10.784206 11.142999 12.216240 9.535093 9.929754 11.119599 10.952284 12.059982 12.376518 7.289037 9.273363 6.480785 4.275592 2.782363 2.446300 2.340989 1.414678 0.000000 10.143076 6.635185 8.127296 4.677014 10.912379 3.518357 1.107906 3.502283 3.491312 2.181148 3.976199 3.965539 2.189961 2.189002 3.975369 5.097692 5.980842 5.802580 7.743137 8.670519 8.568398 9.912118 9.733114 10.825030 0.000000 10.095755 7.327050 9.369658 4.739397 11.794998 3.523384 3.502691 1.108298 3.500070 3.982142 2.188063 3.972857 2.190380 3.979737 2.190412 5.165583 5.336791 6.628699 8.710343 9.486634 9.040148 10.897979 10.129082 11.443852 4.349951 0.000000 12.711597 8.279909 9.516373 4.679941 13.094571 3.512443 3.491216 3.498475 1.108018 3.949301 3.968103 2.178131 3.975113 2.188502 2.188260 6.000637 4.972737 6.964367 9.410353 10.656368 10.782360 11.902605 12.117258 13.185788 4.343987 4.347603 0.000000 8.072368 4.221515 5.936167 2.763559 8.691120 2.209079 2.178935 3.388964 3.968444 1.107468 2.818744 3.492808 2.786661 3.488198 4.341483 2.717529 4.221313 3.469287 5.424963 6.359274 6.268947 7.664246 7.512440 8.616358 2.480450 4.214430 5.008614 0.000000 9.482953 4.903169 6.047601 2.698796 9.443770 2.179167 2.203067 3.980005 3.328257 1.107612 3.499684 2.736864 3.510688 2.773420 4.312887 3.340343 3.996836 3.736938 5.901062 7.096156 7.328390 8.273952 8.653367 9.602677 2.533367 5.028615 4.137993 1.782594 0.000000 9.396069 5.787852 7.626833 2.815789 10.427142 2.201964 3.987711 2.194578 3.368706 3.510879 1.108976 2.783712 3.503268 4.345282 2.783026 3.433344 2.971220 4.915057 7.107325 8.051277 7.846898 9.412102 9.065804 10.266747 5.029760 2.516974 4.178743 3.832549 4.348834 0.000000 8.006353 4.837647 6.935443 2.812189 9.336699 2.203716 3.375983 2.191046 3.981596 2.805594 1.108777 3.501656 2.780735 4.346426 3.500663 2.766302 3.654209 4.249260 6.225150 7.002269 6.628360 8.410061 7.793543 9.059579 4.189262 2.510895 5.022292 2.627045 3.811189 1.785247 0.000000 11.122819 6.181202 7.124169 2.707012 10.926520 2.186513 3.365393 3.983349 2.203919 2.756496 3.495941 1.108096 4.333254 2.802744 3.507743 4.117033 3.095894 4.749446 7.165278 8.514418 8.854185 9.669986 10.241616 11.174624 4.182874 5.028369 2.520162 3.769592 2.515093 3.789231 4.353227 0.000000 11.134670 6.529597 7.763793 2.784952 11.334266 2.202122 3.968017 3.349121 2.172115 3.489793 2.777566 1.106746 4.316523 3.492590 2.754817 4.184671 2.610908 5.210204 7.645027 8.901217 9.078775 10.134118 10.431653 11.460542 5.013291 4.168233 2.478990 4.365170 3.757632 2.571285 3.795818 1.787610 0.000000 10.703584 7.823475 9.691851 5.448525 12.207236 4.014221 2.194467 2.195672 3.367667 3.505399 3.504924 4.333891 1.108315 2.785339 2.788296 5.908520 6.467250 7.076038 9.120570 9.932274 9.567742 11.291995 10.658185 11.915101 2.525152 2.522383 4.197566 3.790033 4.364830 4.357473 3.788095 5.065863 5.041269 0.000000 8.920396 6.294665 8.306345 4.543815 10.524676 3.381856 2.195520 2.195545 3.975261 2.789199 2.781350 4.323496 1.108866 3.504166 3.503598 4.604709 5.719360 5.762622 7.606777 8.296868 7.842867 9.669887 8.897951 10.174271 2.519350 2.524463 5.025946 2.578677 3.808252 3.791679 2.565216 5.050335 5.042379 1.784406 0.000000 11.835485 7.425701 8.516964 4.524297 12.005577 3.407561 2.194354 3.989973 2.194494 2.780346 4.349615 2.797444 3.505086 1.108452 3.503998 5.567550 5.420882 6.191045 8.443811 9.655586 9.841002 10.832986 11.148288 12.141198 2.519019 5.034525 2.518175 3.773530 2.562791 5.074994 5.077301 2.600732 3.793787 3.794315 4.358079 0.000000 12.260643 8.388574 9.799612 5.435161 12.990641 4.022765 2.195980 3.366628 2.193878 3.501509 4.340438 3.509645 2.784270 1.108410 2.778724 6.376916 6.307825 7.285744 9.545989 10.633517 10.603048 11.900378 11.843258 12.958638 2.531984 4.185081 2.529312 4.342720 3.791826 5.062814 5.064299 3.815422 4.338848 2.573355 3.795359 1.785480 0.000000 12.230731 8.710488 10.420684 5.454730 13.427245 4.014694 3.363352 2.195260 2.194620 4.328554 3.504968 3.502941 2.786019 2.779410 1.108379 6.397901 5.944134 7.678241 10.013895 11.025997 10.822153 12.387098 12.028647 13.258964 4.190262 2.524258 2.526857 5.062834 5.041148 3.792649 4.354170 4.364234 3.762810 2.580190 3.798244 3.788735 2.562192 0.000000 11.779526 8.029548 9.689042 4.563237 12.794473 3.389961 3.979754 2.195755 2.196332 4.327864 2.784560 2.783655 3.504218 3.503671 1.108884 5.606593 4.669682 6.949844 9.318521 10.375344 10.236146 11.722493 11.478236 12.678263 5.028594 2.524058 2.516248 5.073110 5.032733 2.571216 3.791742 3.795742 2.542060 3.799143 4.358735 4.358392 3.788253 1.784199 0.000000 6.720926 2.665822 4.734055 2.139362 7.309844 2.573215 3.945125 4.118082 5.043395 2.639220 2.883375 4.096267 4.132522 5.073021 5.201442 1.102296 3.356172 2.156943 4.029654 4.911969 4.774087 6.290644 6.074195 7.208249 4.435862 4.708558 6.055197 1.980106 3.147205 3.501704 2.293616 4.442601 4.581487 5.224281 3.749912 5.383201 6.007446 6.119269 5.590946 0.000000 6.759440 2.618239 4.524288 2.168801 7.126900 3.200340 5.296898 4.841251 5.699454 3.965905 3.325846 4.483061 5.349414 6.152912 5.757111 1.113409 2.556512 2.172573 3.871237 4.768002 4.722488 6.092671 6.017080 7.084668 5.980418 5.288612 6.586248 3.620308 4.389312 3.373551 2.867610 4.859785 4.553854 6.443682 5.092045 6.469922 7.133029 6.792142 5.810638 1.776015 0.000000 9.309442 4.966193 6.295352 2.186810 9.478516 2.884403 5.417009 4.421053 4.583075 4.358363 3.034380 3.266125 5.483108 5.626519 4.664652 2.896689 1.117390 3.945663 6.035468 7.146795 7.282910 8.354130 8.575039 9.568013 6.395079 4.916696 5.151149 4.673029 4.731560 2.407161 3.416385 3.746958 2.717161 6.453512 5.722288 5.960292 6.572514 5.761344 4.301683 3.678010 2.629417 0.000000 10.335896 5.349199 6.184216 2.137570 9.931468 2.843675 5.216822 4.910401 4.104894 4.130642 3.743973 2.602081 5.744467 5.086281 4.758932 3.390067 1.101563 3.995474 6.244414 7.578417 7.985571 8.680123 9.358488 10.224730 6.133168 5.687499 4.445279 4.728998 4.106322 3.439801 4.377896 2.561355 2.139062 6.669304 6.188784 5.108280 6.098584 5.824673 4.532944 4.235381 3.641799 1.799740 0.000000 8.931310 4.007205 4.800768 2.114614 8.346798 3.471362 5.959482 5.656539 5.463654 4.598834 4.201209 3.939009 6.390811 6.235853 5.935923 2.566460 1.104564 2.877992 4.797298 6.063918 6.514377 7.125386 7.855478 8.656729 6.771440 6.318203 6.007345 4.807256 4.608097 3.928126 4.408037 3.945402 3.667969 7.435653 6.543107 6.285350 7.298067 7.040705 5.764344 3.638592 2.520796 1.790504 1.772038 0.000000 7.513527 2.128560 2.554378 2.733165 6.358401 4.166814 6.119438 6.532791 6.500014 4.569123 5.108951 5.067922 6.769630 6.756466 7.123132 2.208803 3.001542 1.104119 2.635176 4.057921 4.771726 5.061973 6.148105 6.805313 6.610099 7.265948 7.207147 4.380696 4.337838 5.282930 4.951394 4.857348 5.267991 7.860399 6.658860 6.640635 7.849519 8.171243 7.270023 3.099172 2.579348 3.809237 3.665383 2.335751 0.000000 7.365443 2.125308 2.924833 2.759606 6.496557 3.739519 5.011128 6.009259 5.982063 3.506258 4.825540 4.792288 5.842479 5.834626 6.702469 2.191909 3.764000 1.103549 2.825078 4.158910 4.728686 5.245432 6.105568 6.847704 5.264265 6.832727 6.787543 3.151761 3.139858 5.363365 4.607209 4.531755 5.353416 6.883494 5.662173 5.652981 6.879661 7.638250 7.118380 2.492155 3.099751 4.626265 4.338236 3.574635 1.792539 0.000000 3.068678 2.423473 4.034388 5.637209 3.938083 6.459484 7.572964 7.711908 8.948125 6.370133 6.524222 7.945835 7.599719 8.868530 8.982257 4.157104 6.363390 3.826923 2.782312 2.180553 1.092242 3.434960 2.191937 3.449579 7.751028 7.995348 9.958917 5.440624 6.651805 6.905125 5.619197 8.171789 8.299741 8.584723 6.844462 9.100346 9.744100 9.851024 9.291385 3.906337 3.948727 6.564375 7.383593 6.012065 4.491107 4.350742 0.000000 5.808886 4.074189 2.596369 7.541296 2.099773 8.784701 10.115695 10.821454 11.209309 8.671860 9.480900 9.921497 10.693775 11.104892 11.743720 6.426245 7.943286 5.108726 2.713734 2.181882 3.436410 1.094345 3.851242 3.319448 10.211465 11.395765 12.016380 8.012600 8.396009 9.785808 8.903446 9.677564 10.244959 11.735430 10.188469 10.922503 12.120208 12.715597 12.017322 6.717734 6.478297 8.537938 8.666077 7.138922 5.023747 5.300242 4.346372 0.000000 3.049065 6.084830 6.118602 9.764171 2.100213 10.732819 11.746677 12.070533 13.232825 10.539908 10.889802 12.164178 11.859092 13.057392 13.344583 8.328653 10.324224 7.564320 5.369142 3.876774 3.445244 3.318230 2.192652 1.094748 11.757774 12.320223 14.217421 9.592555 10.634337 11.222935 9.982805 12.243057 12.503280 12.794522 11.036303 13.160590 13.931909 14.206505 13.648164 8.207216 8.088546 10.579187 11.289684 9.710581 7.894513 7.926472 4.369462 4.193384 0.000000 C19H25BrN2O2 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 0 368.11949999999973 AuxInfo=1/0/N:17,16,18,13,14,15,21,10,11,12,22,24,7,8,9,20,23,19,6,1,5,4,3,2/E:(4,5,6)(8,9,10)(13,14,15)/CRV:7.3,11.3,12.3,16.3,17.3,18.3,21.2,23.1/rA:49BrOO1NN2CCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;;;;s6s7;s6s8;s6s9;s7s8;s7s9;s8s9;s4;s4;s2s16;s2s3;s19;s20;s5s20;s1s21;s5s23;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s21;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3482018 0.0639648 0.0572776 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= 18721 NPrTT= 93660 LenC2= 15338 LenP2D= 47553. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 291 RedAO= T EigKep= 1.21D-03 NBF= 291 NBsUse= 291 1.00D-06 EigRej= -1.00D+00 NBFU= 291 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= 275 275 275 276 276 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1010.58942519415 -1010.62249365031 -0.033068456155 -1010.60072379053 0.021769859778 -1010.56727857773 0.033445212800 -1010.88213222015 -0.314853642420 -1010.89661291831 -0.014480698163 -1011.00224970776 -0.105636789449 -1011.01586505366 -0.013615345898 -1011.01836392918 -0.002498875520 -1011.01859303205 -0.000229102873 -1011.01862869440 -0.000035662345 -1011.01863417736 -0.000005482961 -1011.01863511832 -0.000000940965 -1011.01863517249 -0.000000054165 -1011.01863519163 -0.000000019146 -1011.01863519496 -0.000000003330 -1011.01863519555 -0.000000000584 -1011.01863519552 0.000000000031 -1011.01863519557 -0.000000000051 -1011.01863520 19 9.970877375320e+02 -6.321036130692e+03 2.326177326551e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 276667 IEndB= 276667 NGot= 402653184 MDV= 402478130 LenX= 402478130 LenY= 402393008 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. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 402652399 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= 690000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.79D-14 1.00D-09 XBig12= 4.16D+02 8.26D+00. AX will form 150 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.79D-14 1.00D-09 XBig12= 1.87D+02 3.80D+00. 147 vectors produced by pass 2 Test12= 1.79D-14 1.00D-09 XBig12= 1.07D+00 2.11D-01. 147 vectors produced by pass 3 Test12= 1.79D-14 1.00D-09 XBig12= 1.21D-03 3.93D-03. 89 vectors produced by pass 4 Test12= 1.79D-14 1.00D-09 XBig12= 2.27D-07 6.55D-05. 9 vectors produced by pass 5 Test12= 1.79D-14 1.00D-09 XBig12= 2.38D-11 5.22D-07. 2 vectors produced by pass 6 Test12= 1.79D-14 1.00D-09 XBig12= 3.84D-15 4.88D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 691 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 289.751 5.889 252.216 -2.221 9.961 161.315 435.815 17.146 489.415 -9.669 37.170 269.793 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9531.700S 2017-05-31T11:18:16.000+02:00 -18.81790 -18.77265 -14.02707 -13.99232 -10.04479 -9.98660 -9.96748 -9.96045 -9.95755 -9.95628 -9.95374 -9.93621 -9.92877 -9.91412 -9.90007 -9.89938 -9.89892 -9.88892 -9.88846 -9.88825 -9.88822 -9.88780 -9.88691 -1.01916 -0.94233 -0.89405 -0.84148 -0.79160 -0.78237 -0.75962 -0.70922 -0.70322 -0.69414 -0.69382 -0.67989 -0.63272 -0.60982 -0.60070 -0.59620 -0.58892 -0.56123 -0.52633 -0.52288 -0.52055 -0.50441 -0.49237 -0.47405 -0.47088 -0.45751 -0.44691 -0.42254 -0.41385 -0.40547 -0.40375 -0.40296 -0.40196 -0.40015 -0.39635 -0.38990 -0.38656 -0.37830 -0.36881 -0.36172 -0.36063 -0.35764 -0.35459 -0.34780 -0.34405 -0.33972 -0.32720 -0.31894 -0.30954 -0.30794 -0.29079 -0.28579 -0.28469 -0.28363 -0.28311 -0.27714 -0.27240 -0.26748 -0.25876 -0.24522 -0.24450 -0.24381 -0.24099 -0.22370 -0.16295 -0.11038 -0.08240 -0.06323 -0.02285 0.03224 0.04182 0.04317 0.05119 0.05986 0.07811 0.08036 0.09255 0.09546 0.09657 0.10097 0.10655 0.10737 0.10947 0.11409 0.11624 0.12461 0.12707 0.13591 0.13647 0.13829 0.13994 0.14341 0.15121 0.15195 0.16146 0.16450 0.16782 0.17355 0.17820 0.18211 0.18325 0.18595 0.19427 0.19659 0.19802 0.20292 0.20538 0.21479 0.21692 0.22126 0.22369 0.22586 0.22776 0.23217 0.23425 0.23797 0.24603 0.25531 0.25708 0.26267 0.26782 0.27282 0.27742 0.27843 0.28849 0.29038 0.30322 0.30806 0.30865 0.31268 0.31749 0.32212 0.32571 0.33416 0.33961 0.34436 0.35176 0.35353 0.36141 0.36687 0.37260 0.37444 0.37860 0.38798 0.39635 0.39955 0.40203 0.40530 0.41270 0.41464 0.42421 0.42916 0.43904 0.45133 0.45531 0.46012 0.46499 0.47001 0.47425 0.48515 0.48600 0.49248 0.49949 0.50192 0.50545 0.50842 0.51611 0.52330 0.54054 0.54311 0.55236 0.55725 0.57032 0.58964 0.59357 0.60575 0.61095 0.62088 0.62766 0.67483 0.69416 0.69738 0.71467 0.72159 0.72445 0.72742 0.75951 0.78058 0.79301 0.81607 0.82533 0.83439 0.83903 0.84765 0.87323 0.87631 0.89005 0.90783 0.92039 0.93219 0.93508 0.94539 0.95244 0.96894 0.97327 0.99734 1.00947 1.02475 1.04127 1.04342 1.05111 1.05760 1.06601 1.07830 1.10210 1.11303 1.11944 1.13415 1.15024 1.15909 1.16450 1.17561 1.18716 1.21038 1.21613 1.23286 1.23654 1.24479 1.24955 1.25384 1.26472 1.27852 1.29462 1.32144 1.38766 1.39567 1.43090 1.45098 1.45818 1.49585 1.52155 1.62481 1.65971 1.76266 7.55770 22.27258 22.44256 22.44474 22.51672 22.54953 22.56826 22.57330 22.59764 22.59993 22.61850 22.63265 22.64380 22.67631 22.68199 22.68242 22.69722 22.70207 22.70389 22.71233 31.48965 31.59415 41.50158 41.54411 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 Br O O N 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 0.024345 -0.287983 -0.239774 -0.174479 0.002376 0.411481 -0.089677 -0.087865 -0.094642 -0.509153 -0.504624 -0.557732 -0.451392 -0.451759 -0.455368 -0.381667 -0.681675 -0.290264 0.211052 0.212504 -0.189337 -0.403895 -0.137994 -0.302526 0.196970 0.194974 0.196727 0.190803 0.214476 0.199900 0.199838 0.219461 0.205961 0.197604 0.190725 0.196734 0.195565 0.198359 0.192250 0.222123 0.214482 0.197994 0.252617 0.219475 0.234006 0.249250 0.296384 0.288137 0.265232 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 Br O O N N C C C C C C C C C C C C C C C C C C C 0.024345 -0.287983 -0.239774 -0.174479 0.002376 0.411481 0.107293 0.107109 0.102085 -0.103873 -0.104887 -0.132309 -0.063062 -0.059460 -0.064760 0.054938 -0.011589 0.192992 0.211052 0.212504 0.107047 -0.115758 -0.137994 -0.037294 0.00000 1.56192875e+00 -9.15339137e-01 -4.36086954e-01 2.89750516e+02 5.88879462e+00 2.52216016e+02 -2.22083961e+00 9.96131930e+00 1.61315199e+02 -33.5339 0.0004 0.0005 0.0007 2.1076 2.6305 6.3933 14.8598 20.6078 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -30.9202 11.3657 19.4932 38.7673 50.1914 58.7509 106.2009 130.7994 146.5907 164.3837 169.8776 185.9169 205.6953 227.7356 248.8911 275.1576 287.7452 294.0635 320.7717 338.8157 347.3485 378.3241 394.1288 394.6672 413.4902 420.1480 434.4544 443.3778 452.0786 458.5550 461.8185 496.7941 588.4004 624.2880 634.1992 638.1951 690.9652 691.2907 710.6766 730.2033 767.6551 780.2161 805.9555 813.3966 815.6737 846.6023 867.2556 870.9309 878.6716 892.5105 902.5044 937.3796 944.3639 945.9143 951.2485 957.2250 966.5161 973.1991 982.2906 995.0103 1040.3038 1043.5778 1048.0506 1050.4317 1054.2543 1067.6323 1082.6406 1085.9423 1101.3123 1103.7127 1104.7538 1109.6256 1111.2105 1114.3115 1147.2398 1156.1094 1174.6074 1186.4187 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