Gaussian 09 GINC-KIMIK2030 CBGUSER 000242487 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 260.20209999999986 0 1 AuxInfo=1/0/N:15,18,17,10,20,8,9,14,19,11,12,13,21,16,4,3,5,6,7,2,1/CRV:3.3,12.3,14.3,21.1/rA:49O1OCCCCCCCCCCC3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s3;s6s8;s4;s5;s6;s7;s7;s6;s1s11s12;s10s13;s7;s13;s14;s2s19s20;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s15;s17;s18;s18;s18;s19;s19;s20;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11076.inp" -scrdir="/scratch/" chk=000242487.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 000242487 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 16 16 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 17 18 18 18 19 19 19 20 20 20 21 16 21 49 4 7 8 22 5 10 23 6 11 24 9 12 15 13 14 18 9 25 26 27 28 17 29 30 16 31 32 16 33 34 17 19 20 35 36 37 38 39 40 41 42 43 21 44 45 21 46 47 48 1.2045 1.4347 0.9739 1.5549 1.5679 1.5455 1.1192 1.5323 1.5402 1.1151 1.5671 1.535 1.1224 1.5367 1.5507 1.5366 1.5275 1.5543 1.5406 1.5388 1.1102 1.1072 1.1057 1.1053 1.4954 1.1088 1.1111 1.5253 1.1022 1.1045 1.5229 1.1023 1.1036 1.34 1.5054 1.5293 1.1083 1.1066 1.0949 1.0951 1.0967 1.0901 1.0961 1.0961 1.0946 1.5361 1.1092 1.1092 1.534 1.1058 1.107 1.1142 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 4 4 4 7 7 8 3 3 3 5 5 10 4 4 4 6 6 11 5 5 5 9 9 12 3 3 3 13 13 14 3 3 3 9 9 25 6 6 6 8 8 27 4 4 4 17 17 29 5 5 5 16 16 31 6 6 6 16 16 33 7 7 17 7 7 7 20 20 35 6 6 6 37 37 38 1 1 11 10 10 13 7 7 7 41 41 42 13 13 13 21 21 44 14 14 14 21 21 46 2 2 2 19 19 20 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 49 7 8 22 8 22 22 5 10 23 10 23 23 6 11 24 11 24 24 9 12 15 12 15 15 13 14 18 14 18 18 9 25 26 25 26 26 8 27 28 27 28 28 17 29 30 29 30 30 16 31 32 31 32 32 16 33 34 33 34 34 17 19 19 20 35 36 35 36 36 37 38 39 38 39 39 11 12 12 13 40 40 41 42 43 42 43 43 21 44 45 44 45 45 21 46 47 46 47 47 19 20 48 20 48 48 111.7253 110.1473 113.0425 107.0317 111.667 107.2035 107.431 108.2316 109.5686 109.3614 110.8171 110.1425 108.7031 111.1065 119.4936 107.1309 104.0767 107.6922 106.7842 106.7383 101.5854 113.7122 115.9142 110.4887 108.2642 109.9384 107.6053 111.2542 110.0969 107.5217 110.4376 114.6415 109.5048 109.0568 108.8751 108.7273 105.6503 110.0924 110.4476 110.6503 110.1497 109.719 105.6985 112.5885 109.4529 110.4292 109.9347 108.6927 105.4987 103.5369 113.1342 112.6606 111.5436 110.4503 105.6543 104.2631 113.2661 112.482 111.4689 110.2193 105.2739 123.2957 116.6151 120.0059 113.6138 109.1249 109.4765 109.1329 109.272 105.9349 111.9439 111.0985 111.7248 107.4437 107.093 107.2818 125.1306 125.2171 109.6523 124.4403 114.1995 121.3573 111.0416 111.5905 111.4361 107.6175 107.4585 107.4905 111.7185 111.5971 109.0107 108.9557 110.3289 105.0245 109.7998 110.5809 110.4531 110.5683 109.7449 105.6246 109.9182 110.3195 101.7361 111.1654 111.4761 111.8507 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 49 49 49 7 7 7 8 8 8 22 22 22 4 4 4 8 8 8 22 22 22 4 4 4 7 7 7 22 22 22 3 3 3 10 10 10 23 23 23 3 3 3 5 5 5 23 23 23 4 4 4 11 11 11 24 24 24 4 4 4 6 6 6 24 24 24 5 5 5 12 12 12 15 15 15 5 5 5 9 9 9 15 15 15 5 5 5 9 9 9 12 12 12 3 3 14 14 18 18 3 3 3 13 13 13 18 18 18 3 3 3 13 13 13 14 14 14 3 3 3 25 25 25 26 26 26 4 4 29 29 30 30 5 5 31 31 32 32 6 6 33 33 34 34 7 7 19 19 7 7 7 17 17 17 7 7 7 35 35 35 36 36 36 13 13 13 44 44 44 45 45 45 14 14 14 46 46 46 47 47 47 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 9 9 9 9 9 9 9 9 9 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 19 20 48 5 10 23 5 10 23 5 10 23 13 14 18 13 14 18 13 14 18 9 25 26 9 25 26 9 25 26 6 11 24 6 11 24 6 11 24 17 29 30 17 29 30 17 29 30 9 12 15 9 12 15 9 12 15 16 31 32 16 31 32 16 31 32 8 27 28 8 27 28 8 27 28 16 33 34 16 33 34 16 33 34 37 38 39 37 38 39 37 38 39 17 19 17 19 17 19 20 35 36 20 35 36 20 35 36 41 42 43 41 42 43 41 42 43 6 27 28 6 27 28 6 27 28 13 40 13 40 13 40 1 12 1 12 1 12 1 11 1 11 1 11 10 40 10 40 21 44 45 21 44 45 21 46 47 21 46 47 21 46 47 2 20 48 2 20 48 2 20 48 2 19 48 2 19 48 2 19 48 62.2462 -60.6895 -179.5246 -176.0674 62.989 -56.0648 -50.3753 -171.319 69.6272 67.7085 -53.2352 -172.289 -48.4141 -168.3207 70.581 -174.8824 65.211 -55.8874 67.7024 -52.2042 -173.3025 47.4438 -75.2445 169.5959 172.3154 49.6271 -65.5325 -70.4067 166.905 51.7454 61.304 -177.5073 -56.0739 -178.5301 -57.3415 64.0919 -58.2079 62.9808 -175.5859 -44.7161 -167.3026 76.9776 -164.0815 73.3321 -42.3878 74.7431 -47.8433 -163.5632 -66.7969 171.366 55.2967 163.3472 41.5102 -74.5591 50.2386 -71.5984 172.3323 -157.4406 81.6559 -38.1027 -32.805 -153.7084 86.5329 80.9536 -39.9498 -159.7085 59.4051 -62.455 -179.1417 171.6944 49.8343 -66.8525 -64.697 173.4429 56.7562 -33.5435 -154.9004 85.8721 -148.7868 89.8563 -29.3712 86.4526 -34.9043 -154.1317 59.5004 179.6231 -60.6081 179.495 -60.3823 59.3865 -52.5818 67.5409 -172.6904 18.4723 -164.8543 136.8531 -46.4734 -102.7868 73.8867 169.5082 47.4887 -68.0333 49.7022 -72.3173 172.1607 -68.8832 169.0973 53.5753 -64.8436 55.2221 175.3957 55.5874 175.6531 -64.1733 175.7318 -64.2025 55.9711 -52.1412 69.8956 -174.1481 70.8864 -167.0768 -51.1204 -174.4722 -52.4354 63.521 14.8063 -165.8069 137.1215 -43.4917 -107.8678 71.519 -168.2668 11.7012 -46.2942 133.6738 70.8884 -109.1436 -165.86 14.1721 -43.3172 136.7148 73.2031 -106.7649 -1.3516 179.3034 -177.917 2.7379 49.6582 171.9169 -72.5342 -133.5526 -11.2938 104.2551 -56.6019 65.6769 -177.7658 65.4132 -172.308 -55.7507 -179.1732 -56.8945 59.6629 -176.611 -54.1745 71.3617 59.628 -177.9356 -52.3994 -55.1782 67.2583 -167.2055 -179.9718 57.8241 -67.503 57.7419 -64.4622 170.2107 -58.3829 179.413 54.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 16653 NPrTT= 83146 LenC2= 15016 LenP2D= 48374. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 7.12D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00288 0.00327 0.00401 0.00442 0.00580 0.00584 0.00603 0.00754 0.00939 0.01227 0.01251 0.01386 0.01523 0.01674 0.01872 0.02333 0.02536 0.02690 0.03092 0.03218 0.03658 0.03847 0.03898 0.04057 0.04247 0.04363 0.04423 0.04632 0.04737 0.04785 0.04799 0.04872 0.04939 0.04964 0.05037 0.05230 0.05305 0.05352 0.05374 0.05413 0.05471 0.05541 0.05591 0.05614 0.05674 0.05962 0.05975 0.06137 0.06513 0.07420 0.07726 0.07848 0.07957 0.08018 0.08150 0.08226 0.08398 0.08606 0.08606 0.08715 0.09266 0.09386 0.09531 0.09897 0.10324 0.10778 0.11385 0.12653 0.13214 0.13495 0.14171 0.14988 0.15588 0.15793 0.15869 0.15995 0.16000 0.16006 0.16063 0.16099 0.16278 0.17018 0.17804 0.18723 0.19533 0.19988 0.22005 0.22073 0.22722 0.25014 0.26285 0.26333 0.26794 0.26958 0.27250 0.27599 0.27929 0.28082 0.28349 0.28611 0.28679 0.28829 0.28949 0.29391 0.29452 0.29761 0.30086 0.31393 0.31524 0.31783 0.32035 0.32135 0.32402 0.32474 0.32667 0.32701 0.32744 0.32796 0.32869 0.32917 0.32947 0.33048 0.33068 0.33120 0.33138 0.33219 0.33259 0.33445 0.33561 0.34106 0.34181 0.34231 0.34280 0.34385 0.34585 0.34870 0.40092 0.51977 0.54509 0.92351 RFO step: Lambda=-9.32624878D-08. 1 2 0.00078998 0.00000043 0.00000075 0.00000066 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 A102 A103 A104 A105 A106 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 2.36878 2.78846 1.87468 2.95358 2.98198 2.94467 2.10727 2.91046 2.92303 2.09738 2.96414 2.91942 2.10881 2.92159 2.93517 2.93671 2.91755 2.96632 2.94994 2.93382 2.08993 2.09111 2.09833 2.09442 2.85687 2.09549 2.10428 2.91900 2.08571 2.09519 2.91707 2.08621 2.09901 2.57141 2.88273 2.92262 2.09736 2.09116 2.08930 2.09063 2.08426 2.07929 2.08772 2.08863 2.08580 2.92155 2.08797 2.10380 2.90752 2.09889 2.09013 2.08817 1.88864 1.95903 1.96818 1.83997 1.96972 1.84903 1.86614 1.90681 1.91843 1.90823 1.93188 1.91125 1.88704 1.99022 2.09063 1.84894 1.81921 1.83894 1.85771 1.87237 1.76034 1.97616 2.02888 1.93393 1.88811 1.92458 1.89146 1.94721 1.88964 1.89706 1.91307 1.99098 1.91811 1.90860 1.89378 1.89470 1.85246 1.93495 1.90179 1.93673 1.91378 1.90925 1.86599 1.97068 1.91872 1.90801 1.91338 1.90794 1.84055 1.80094 2.01048 1.96079 1.92612 1.89991 1.86387 1.81767 2.01327 1.93688 1.93590 1.88374 1.87323 2.14573 2.03895 2.09851 1.99983 1.88966 1.90933 1.89210 1.90387 1.86423 1.95341 1.91276 1.96856 1.87186 1.87589 1.87726 2.19256 2.19381 1.89681 2.17818 2.03471 2.07029 1.93755 1.94734 1.94492 1.89130 1.86899 1.87035 1.96041 1.92702 1.92548 1.91012 1.87500 1.86254 1.93413 1.92633 1.92240 1.90325 1.91058 1.86580 1.94596 1.95818 1.80137 1.92276 1.91567 1.91631 1.09102 -1.07517 -3.13697 -3.10188 1.05830 -1.01051 -0.85367 -2.97668 1.23770 1.17634 -0.94667 -3.01548 -0.78409 -2.84959 1.32581 -3.03149 1.18619 -0.92159 1.21536 -0.85014 -2.95793 0.85873 -1.27237 2.98391 3.10139 0.97029 -1.05661 -1.15562 2.99646 0.96956 0.99635 -3.11515 -1.01783 3.11121 -1.00029 1.09703 -1.09315 1.07853 -3.10733 -0.75348 -2.89618 1.37443 -2.86146 1.27903 -0.73354 1.32834 -0.81435 -2.82693 -1.07656 3.07576 1.06263 2.89595 0.76508 -1.24805 0.94348 -1.18739 3.08267 -2.83431 1.34860 -0.79089 -0.58292 -2.68320 1.46050 1.35596 -0.74432 -2.88382 1.00096 -1.10681 3.12632 2.95439 0.84661 -1.20343 -1.16422 3.01120 0.96115 -0.63704 -2.76273 1.38561 -2.65431 1.50318 -0.63167 1.44086 -0.68483 -2.81968 1.05859 3.13294 -1.05942 -3.11999 -1.04563 1.04519 -0.87697 1.19739 -2.99498 0.24945 -2.89324 2.31606 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-0.00064 -0.00048 -0.00051 -0.00057 -0.00057 -0.00060 -0.00066 -0.00042 -0.00045 -0.00051 0.00060 0.00066 0.00092 0.00064 0.00071 0.00096 0.00075 0.00082 0.00107 -0.00059 -0.00041 -0.00061 -0.00058 -0.00040 -0.00060 -0.00060 -0.00042 -0.00061 -0.00042 -0.00042 -0.00033 -0.00053 -0.00052 -0.00044 -0.00070 -0.00069 -0.00061 -0.00051 -0.00035 -0.00053 -0.00058 -0.00042 -0.00060 -0.00057 -0.00040 -0.00058 -0.00033 -0.00031 -0.00027 0.00001 0.00003 0.00007 -0.00010 -0.00008 -0.00004 -0.00068 -0.00081 -0.00055 -0.00068 -0.00081 -0.00094 0.00057 0.00055 0.00057 0.00046 0.00044 0.00045 0.00069 0.00067 0.00069 0.00178 0.00189 0.00175 0.00192 0.00203 0.00189 0.00163 0.00174 0.00160 0.00007 0.00011 0.00003 0.00016 0.00020 0.00012 0.00014 0.00018 0.00010 0.00059 0.00076 0.00063 0.00081 0.00072 0.00089 0.00026 0.00029 0.00015 0.00018 0.00016 0.00020 0.00019 0.00015 0.00009 0.00005 0.00013 0.00009 0.00004 -0.00014 0.00017 0.00000 0.00053 0.00047 0.00057 0.00040 0.00034 0.00044 -0.00004 -0.00008 -0.00009 -0.00005 -0.00008 -0.00009 -0.00002 -0.00006 -0.00007 -0.00021 -0.00010 -0.00012 -0.00022 -0.00011 -0.00013 -0.00023 -0.00012 -0.00014 -0.00009 -0.00013 -0.00018 -0.00001 -0.00006 -0.00011 -0.00003 -0.00007 -0.00012 2.36876 2.78842 1.87468 2.95361 2.98199 2.94461 2.10733 2.91048 2.92297 2.09736 2.96417 2.91936 2.10890 2.92162 2.93508 2.93673 2.91745 2.96630 2.94985 2.93378 2.08992 2.09107 2.09830 2.09438 2.85678 2.09546 2.10426 2.91897 2.08566 2.09516 2.91701 2.08616 2.09896 2.57139 2.88268 2.92262 2.09735 2.09113 2.08926 2.09059 2.08419 2.07924 2.08767 2.08857 2.08576 2.92153 2.08794 2.10381 2.90758 2.09886 2.09012 2.08821 1.88875 1.95914 1.96814 1.83985 1.96972 1.84908 1.86613 1.90690 1.91840 1.90834 1.93188 1.91117 1.88696 1.99037 2.09066 1.84896 1.81898 1.83902 1.85767 1.87252 1.76020 1.97623 2.02882 1.93406 1.88793 1.92469 1.89159 1.94730 1.88948 1.89698 1.91296 1.99098 1.91821 1.90855 1.89372 1.89470 1.85247 1.93510 1.90179 1.93666 1.91370 1.90927 1.86596 1.97064 1.91877 1.90793 1.91340 1.90793 1.84061 1.80083 2.01048 1.96093 1.92603 1.89990 1.86393 1.81753 2.01329 1.93699 1.93584 1.88375 1.87329 2.14581 2.03880 2.09858 1.99978 1.88966 1.90933 1.89214 1.90390 1.86422 1.95337 1.91293 1.96853 1.87181 1.87589 1.87721 2.19260 2.19379 1.89679 2.17814 2.03475 2.07030 1.93761 1.94730 1.94489 1.89138 1.86899 1.87028 1.96031 1.92710 1.92551 1.91009 1.87502 1.86256 1.93408 1.92628 1.92245 1.90327 1.91061 1.86578 1.94593 1.95827 1.80129 1.92278 1.91572 1.91625 1.09131 -1.07496 -3.13668 -3.10201 1.05813 -1.01063 -0.85373 -2.97678 1.23765 1.17617 -0.94687 -3.01563 -0.78337 -2.84882 1.32656 -3.03082 1.18691 -0.92089 1.21600 -0.84945 -2.95725 0.85889 -1.27221 2.98402 3.10167 0.97057 -1.05638 -1.15530 2.99679 0.96984 0.99604 -3.11563 -1.01833 3.11092 -1.00075 1.09655 -1.09359 1.07792 -3.10797 -0.75396 -2.89669 1.37386 -2.86202 1.27844 -0.73420 1.32793 -0.81480 -2.82744 -1.07596 3.07642 1.06355 2.89659 0.76579 -1.24709 0.94423 -1.18657 3.08374 -2.83490 1.34819 -0.79150 -0.58350 -2.68360 1.45990 1.35536 -0.74474 -2.88443 1.00053 -1.10723 3.12599 2.95386 0.84610 -1.20387 -1.16492 3.01051 0.96054 -0.63755 -2.76308 1.38508 -2.65489 1.50276 -0.63226 1.44029 -0.68524 -2.82026 1.05825 3.13263 -1.05970 -3.11998 -1.04560 1.04526 -0.87707 1.19731 -2.99502 0.24877 -2.89405 2.31551 -0.82730 -1.89098 1.24939 2.95405 0.84020 -1.18524 0.86637 -1.24747 3.01027 -1.20018 2.96916 0.94371 -0.86680 1.24489 -2.94848 1.25922 -2.91227 -0.82246 -2.96206 -0.85037 1.23944 -0.94104 1.15966 -3.08246 1.20346 -2.97903 -0.93796 -3.07379 -0.97309 1.06797 0.23635 -2.90455 2.38207 -0.75883 -1.89147 1.25081 -2.95901 0.17901 -0.80206 2.33596 1.23816 -1.90701 -2.84996 0.29521 -0.67392 2.47125 1.37359 -1.76442 0.02665 -3.11565 -3.11368 0.02721 0.89973 3.03699 -1.19159 -2.24306 -0.10579 1.94881 -0.98664 1.12353 -3.10348 1.12585 -3.04717 -0.99100 -3.13346 -1.02329 1.03289 -3.12704 -0.94090 1.17123 1.00928 -3.08777 -0.97564 -1.00659 1.17955 -2.99151 -3.11895 0.98515 -1.12667 1.04051 -1.13858 3.03279 -0.99514 3.10896 0.99714 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000010 0.005763 0.000790 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.401304e-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 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 17 18 18 18 19 19 19 20 20 20 21 16 21 49 4 7 8 22 5 10 23 6 11 24 9 12 15 13 14 18 9 25 26 27 28 17 29 30 16 31 32 16 33 34 17 19 20 35 36 37 38 39 40 41 42 43 21 44 45 21 46 47 48 1.2535 1.4756 0.992 1.563 1.578 1.5583 1.1151 1.5402 1.5468 1.1099 1.5686 1.5449 1.1159 1.546 1.5532 1.554 1.5439 1.5697 1.561 1.5525 1.1059 1.1066 1.1104 1.1083 1.5118 1.1089 1.1135 1.5447 1.1037 1.1087 1.5436 1.104 1.1107 1.3607 1.5255 1.5466 1.1099 1.1066 1.1056 1.1063 1.1029 1.1003 1.1048 1.1053 1.1038 1.546 1.1049 1.1133 1.5386 1.1107 1.1061 1.105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 4 4 4 7 7 8 3 3 3 5 5 10 4 4 4 6 6 11 5 5 5 9 9 12 3 3 3 13 13 14 3 3 3 9 9 25 6 6 6 8 8 27 4 4 4 17 17 29 5 5 5 16 16 31 6 6 6 16 16 33 7 7 17 7 7 7 20 20 35 6 6 6 37 37 38 1 1 11 10 10 13 7 7 7 41 41 42 13 13 13 21 21 44 14 14 14 21 21 46 2 2 2 19 19 20 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 49 7 8 22 8 22 22 5 10 23 10 23 23 6 11 24 11 24 24 9 12 15 12 15 15 13 14 18 14 18 18 9 25 26 25 26 26 8 27 28 27 28 28 17 29 30 29 30 30 16 31 32 31 32 32 16 33 34 33 34 34 17 19 19 20 35 36 35 36 36 37 38 39 38 39 39 11 12 12 13 40 40 41 42 43 42 43 43 21 44 45 44 45 45 21 46 47 46 47 47 19 20 48 20 48 48 108.2112 112.2444 112.7682 105.4227 112.8565 105.9418 106.9217 109.2522 109.9177 109.3337 110.6883 109.5065 108.1194 114.0312 119.7844 105.9366 104.2332 105.3632 106.4392 107.2788 100.8599 113.2255 116.2461 110.8058 108.1807 110.2703 108.3725 111.5671 108.2683 108.6933 109.6107 114.0749 109.8994 109.3546 108.5056 108.5584 106.1379 110.8646 108.9647 110.9663 109.6517 109.3919 106.9134 112.9118 109.9346 109.3208 109.6287 109.3167 105.4556 103.1865 115.1919 112.3451 110.3586 108.857 106.7918 104.145 115.3516 110.975 110.9191 107.9302 107.3281 122.9412 116.8229 120.2359 114.582 108.2697 109.3968 108.4092 109.0839 106.8127 111.9223 109.593 112.7903 107.2499 107.4804 107.5589 125.6246 125.6961 108.6789 124.8007 116.5802 118.6191 111.0133 111.5742 111.4357 108.3636 107.0853 107.1632 112.3235 110.4101 110.3219 109.4419 107.4298 106.7158 110.8174 110.3704 110.1452 109.0483 109.468 106.9022 111.4951 112.1956 103.2112 110.166 109.7596 109.7966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 49 49 49 7 7 7 8 8 8 22 22 22 4 4 4 8 8 8 22 22 22 4 4 4 7 7 7 22 22 22 3 3 3 10 10 10 23 23 23 3 3 3 5 5 5 23 23 23 4 4 4 11 11 11 24 24 24 4 4 4 6 6 6 24 24 24 5 5 5 12 12 12 15 15 15 5 5 5 9 9 9 15 15 15 5 5 5 9 9 9 12 12 12 3 3 14 14 18 18 3 3 3 13 13 13 18 18 18 3 3 3 13 13 13 14 14 14 3 3 3 25 25 25 26 26 26 4 4 29 29 30 30 5 5 31 31 32 32 6 6 33 33 34 34 7 7 19 19 7 7 7 17 17 17 7 7 7 35 35 35 36 36 36 13 13 13 44 44 44 45 45 45 14 14 14 46 46 46 47 47 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 9 9 9 9 9 9 9 9 9 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 19 20 48 5 10 23 5 10 23 5 10 23 13 14 18 13 14 18 13 14 18 9 25 26 9 25 26 9 25 26 6 11 24 6 11 24 6 11 24 17 29 30 17 29 30 17 29 30 9 12 15 9 12 15 9 12 15 16 31 32 16 31 32 16 31 32 8 27 28 8 27 28 8 27 28 16 33 34 16 33 34 16 33 34 37 38 39 37 38 39 37 38 39 17 19 17 19 17 19 20 35 36 20 35 36 20 35 36 41 42 43 41 42 43 41 42 43 6 27 28 6 27 28 6 27 28 13 40 13 40 13 40 1 12 1 12 1 12 1 11 1 11 1 11 10 40 10 40 21 44 45 21 44 45 21 46 47 21 46 47 21 46 47 2 20 48 2 20 48 2 20 48 2 19 48 2 19 48 2 19 62.5109 -61.6029 -179.7353 -177.7244 60.6361 -57.8982 -48.9115 -170.551 70.9147 67.3993 -54.2402 -172.7745 -44.9249 -163.2694 75.9633 -173.6916 67.9639 -52.8035 69.6348 -48.7096 -169.477 49.2015 -72.9016 170.9654 177.6967 55.5936 -60.5395 -66.2124 171.6845 55.5514 57.0867 -178.4851 -58.3171 178.2592 -57.3126 62.8553 -62.6331 61.7951 -178.0369 -43.1713 -165.9387 78.7492 -163.9493 73.2833 -42.0289 76.1085 -46.6588 -161.971 -61.6821 176.2281 60.8844 165.9256 43.8358 -71.508 54.0574 -68.0324 176.6239 -162.3938 77.269 -45.3148 -33.3987 -153.7358 83.6803 77.6905 -42.6466 -165.2305 57.3506 -63.4157 179.1252 169.2738 48.5075 -68.9516 -66.7048 172.5288 55.0697 -36.4995 -158.2929 79.3896 -152.0808 86.1257 -36.1918 82.5553 -39.2381 -161.5556 60.6525 179.5045 -60.7004 -178.7622 -59.9101 59.885 -50.2468 68.6052 -171.5996 14.2924 -165.7703 132.7007 -47.362 -108.2989 71.6384 169.2219 48.1086 -67.9419 49.6135 -71.4998 172.4497 -68.8052 170.0815 54.031 -49.7657 71.2186 -169.0358 72.0384 -166.9773 -47.2318 -169.8069 -48.8226 70.923 -53.9215 66.4373 -176.6137 68.9441 -170.6971 -53.7481 -176.1233 -55.7645 61.1845 13.5086 -166.4617 136.4463 -43.524 -108.4142 71.6155 -169.5533 10.24 -45.9631 133.8303 70.9319 -109.2748 -163.3016 16.9053 -38.6175 141.5894 78.6937 -101.0994 1.5245 -178.5057 -178.4107 1.5591 51.5202 173.9799 -68.3056 -128.5407 -6.081 111.6334 -56.5277 64.378 -177.811 64.5088 -174.5855 -56.7745 -179.5326 -58.6269 59.1841 -179.1546 -53.9041 67.1135 57.8397 -176.9099 -55.8923 -57.6605 67.59 -171.3925 -178.6973 56.4525 -64.5429 59.6178 -65.2323 173.7722 -57.0158 178.1341 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.20209999999986 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7.232537 8.741009 2.173356 3.949720 7.819353 8.650571 2.602417 4.185746 1.104904 3.485802 2.179023 4.791317 5.107856 6.476041 6.313387 6.303187 7.481014 8.236726 4.603644 4.588336 7.175303 7.261276 9.678980 8.952761 4.173009 5.000370 8.200615 8.725164 7.098844 2.301986 4.573988 5.156285 3.779814 0.000000 9.826932 2.703749 4.424691 4.852300 6.383404 7.169684 2.954735 5.518578 6.925115 4.532559 7.360565 8.603499 2.178547 3.399113 7.238406 8.696495 3.181668 2.959104 1.113280 2.802158 2.158858 4.843588 4.727777 6.685529 5.458905 5.690503 7.301945 7.683763 5.051323 5.272662 7.561551 7.255428 9.412608 8.947867 4.075444 4.227640 7.702093 8.026332 6.350441 3.371741 3.457322 3.849355 2.230983 1.779832 0.000000 10.461646 2.749950 4.383876 5.514812 6.854315 7.199770 2.919707 4.890446 6.426369 5.751099 8.179330 8.691681 3.348247 2.195771 7.355240 9.228022 4.706834 2.894353 2.802919 1.110684 2.171711 4.713080 5.547012 7.013342 4.842932 4.563475 6.751554 6.931088 6.582368 6.314223 8.583949 8.266264 9.386164 8.895513 3.097031 2.512183 8.125592 7.867317 6.490044 5.283417 3.943242 3.042096 2.392806 3.811628 2.616943 0.000000 10.837968 2.734468 4.731802 6.061190 7.227805 7.607926 3.568911 5.223547 6.622383 6.196060 8.644511 8.976820 3.966222 2.189415 8.084383 9.604933 5.206913 4.165541 3.489021 1.106050 2.173692 4.653272 6.396042 7.110362 5.504939 4.634284 6.665765 7.142144 7.173271 6.466222 8.951094 8.945892 9.730880 8.959815 2.485600 2.510030 8.934535 8.571508 7.386157 5.742858 5.239882 4.232079 3.971845 4.325301 3.800337 1.780814 0.000000 10.164098 2.035611 4.524528 5.409802 6.645230 7.512906 3.455260 5.652942 6.895865 4.921749 7.833406 8.759586 2.859457 2.818248 8.162811 9.018518 3.697248 4.530689 2.183197 2.177143 1.105014 4.214700 5.897737 6.426662 6.126137 5.438493 6.807583 7.718149 5.804256 5.038978 7.849358 8.157219 9.694888 8.717377 2.625430 3.816218 8.805801 8.910289 7.547925 3.862299 5.332791 5.133976 4.347200 2.486749 3.077386 3.087161 2.489362 0.000000 11.949988 0.992039 6.105968 6.917010 8.377114 9.069141 4.583497 7.016562 8.499635 6.601717 9.515172 10.508492 4.092643 4.115089 9.276526 10.776506 5.189671 4.739922 2.690416 2.691204 2.019027 6.262896 6.967170 8.477366 7.056785 6.817770 8.722306 9.163560 7.269570 7.107861 9.683599 9.548419 11.321110 10.695290 4.633626 4.808199 9.885981 9.950331 8.401521 5.250290 5.552360 5.258672 3.934772 3.038903 2.470981 2.518477 3.028603 2.868256 0.000000 0.8164787 0.1565625 0.1421749 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= 256 256 257 257 257 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 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= 16653 NPrTT= 83146 LenC2= 14934 LenP2D= 47993. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 7.64D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 256 256 256 257 257 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -889.552149300902 -889.735090973605 -0.182941672703 -889.981523747648 -0.246432774043 -890.003825097697 -0.022301350049 -890.047918973834 -0.044093876136 -890.049259942684 -0.001340968850 -890.049318837028 -0.000058894344 -890.049332487795 -0.000013650767 -890.049699089090 -0.000366601294 -890.049697937723 0.000001151367 -890.049700173073 -0.000002235350 -890.049700330869 -0.000000157796 -890.049700372556 -0.000000041688 -890.049700375875 -0.000000003319 -890.049700376079 -0.000000000204 -890.049700376077 0.000000000002 -890.049700376082 -0.000000000005 -890.049700376 17 8.862531623692e+02 -5.709102319874e+03 2.113551258957e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284372. IVT= 234108 IEndB= 234108 NGot= 939524096 MDV= 308756673 LenX= 308756673 LenY= 308685476 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.39149256e-01 -8.90936975e-01 4.58710308e-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 8 8 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 -0.072330233 0.032235132 0.000485212 0.028546582 0.009269290 -0.012133272 0.001396654 0.001865936 0.003496419 -0.001722366 0.002905900 -0.006658005 0.000477826 -0.002274244 0.005077145 -0.005097606 -0.001050707 -0.013451451 -0.005505445 -0.000553283 -0.007969395 0.003368321 -0.008045141 -0.000198647 -0.002321703 -0.004850593 0.000083630 -0.007415759 0.000797711 0.002175551 0.011489230 0.006407020 -0.001415489 0.005532163 -0.012421136 0.002159179 0.009634919 -0.004816497 0.001062015 -0.001558562 -0.007232268 -0.000608148 0.004943406 0.003404636 0.002808595 0.052228416 -0.022403779 -0.000320219 -0.012443141 0.012960043 -0.003151631 0.000168759 -0.002466098 0.004301996 0.001244056 0.006827419 -0.002289524 -0.000221345 -0.001951217 -0.008712763 0.000139689 -0.002835933 0.002518432 -0.000195683 0.000825337 0.003724766 -0.001129103 0.001951118 -0.005258742 -0.000477519 -0.002636435 0.005005876 -0.002256470 0.000051648 -0.004259583 -0.000619250 -0.000041628 0.000143972 -0.000565398 0.003041617 -0.002116883 0.000015422 -0.002724314 0.001237664 -0.000015565 0.000802626 -0.000255504 -0.002326831 -0.000604528 -0.001298830 -0.003170093 0.001367215 -0.000779217 -0.001290390 -0.001354437 0.003187723 -0.002842231 0.000849099 0.001722001 0.001634890 0.002289404 -0.004577415 0.000060636 0.001624229 -0.000386777 -0.000130473 -0.000039656 0.000640942 -0.004241691 0.004741687 0.003671935 -0.003401958 -0.006165675 -0.000537207 0.002679153 -0.000840625 0.003272248 0.007608908 0.004041415 0.000357145 -0.001861013 0.003277969 0.003468755 0.001131750 -0.005159619 0.001401274 0.004947232 0.000005275 0.002956105 -0.002198237 -0.001829244 -0.001045616 0.004240757 -0.005208538 0.000853555 0.000856867 0.002440054 0.003393926 0.000175306 0.001458808 -0.000888221 -0.006957604 -0.003345964 0.005324181 -0.000225268 -0.004589029 0.013782299 0.072330233 0.009430210 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -890.063631784297 -890.063645489572 -0.000013705275 -890.063645075433 0.000000414139 -890.063645686613 -0.000000611180 -890.063645693268 -0.000000006655 -890.063645696439 -0.000000003171 -890.063645696845 -0.000000000406 -890.063645696855 -0.000000000010 -890.063645696866 -0.000000000010 -890.063645697 9 8.853840748047e+02 -5.663776974297e+03 2.091361680711e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284372. IVT= 234108 IEndB= 234108 NGot= 939524096 MDV= 308756673 LenX= 308756673 LenY= 308685476 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= 35511 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 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 -18.755850 -18.754288 -9.989231 -9.946614 -9.920252 -9.918597 -9.906920 -9.904540 -9.904304 -9.904141 -9.903408 -9.902679 -9.898525 -9.898449 -9.897642 -9.896910 -9.896160 -9.894797 -9.894540 -9.889852 -9.888680 -0.951213 -0.921621 -0.796287 -0.774646 -0.730024 -0.718181 -0.694719 -0.683568 -0.660926 -0.641979 -0.630180 -0.618033 -0.605606 -0.570407 -0.554574 -0.540643 -0.514112 -0.509991 -0.485765 -0.478083 -0.450705 -0.440144 -0.433914 -0.427565 -0.418760 -0.415181 -0.406817 -0.395091 -0.392955 -0.384304 -0.377414 -0.372160 -0.361827 -0.361331 -0.356888 -0.351126 -0.348969 -0.340988 -0.340344 -0.336786 -0.333921 -0.325934 -0.316898 -0.312596 -0.307554 -0.302728 -0.298130 -0.294173 -0.288633 -0.283350 -0.279826 -0.270999 -0.267533 -0.253764 -0.243815 -0.220501 -0.200781 -0.195034 -0.065397 -0.015868 0.043530 0.060315 0.065454 0.075887 0.080053 0.090083 0.095031 0.097863 0.102261 0.106567 0.112034 0.115233 0.119222 0.123129 0.125226 0.129475 0.130817 0.132830 0.134584 0.143660 0.148117 0.151436 0.153476 0.156847 0.160429 0.162292 0.174264 0.174671 0.181161 0.183118 0.188573 0.189870 0.192462 0.194703 0.199226 0.200163 0.204318 0.209821 0.213351 0.224760 0.226863 0.229367 0.237298 0.244699 0.247293 0.252791 0.261569 0.265760 0.274241 0.277804 0.279697 0.293868 0.305504 0.307451 0.318476 0.321394 0.327759 0.334448 0.337428 0.342836 0.346581 0.354759 0.359341 0.369835 0.374948 0.380421 0.392198 0.396506 0.397451 0.403971 0.406849 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-0.03832 -0.01204 0.00828 0.01292 -0.00346 -0.00469 -0.01198 0.00482 0.00647 -0.00001 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|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 1.13254 0.85914 0.98013 0.84903 1.11049 1.28006 0.97766 0.24515 0.39182 0.34973 1.13237 0.85943 0.94758 0.91685 1.02529 1.31900 1.08661 0.32799 0.51964 0.29914 1.17436 0.81396 0.71608 0.63039 0.85391 0.85823 0.89003 0.00241 0.04307 0.10477 1.17430 0.81393 0.71646 0.60910 0.86227 0.86048 0.90007 0.04982 0.03888 0.15004 1.17433 0.81396 0.71543 0.62377 0.87163 0.85079 0.89484 0.04400 0.02584 0.09547 1.17437 0.81395 0.71987 0.51082 0.85116 0.86625 0.85213 -0.09881 -0.01694 -0.10822 1.17437 0.81374 0.71349 0.64018 0.86171 0.85841 0.84744 -0.02828 -0.05969 -0.08321 1.17426 0.81411 0.71688 0.67088 0.86718 0.88001 0.91736 0.11282 0.16767 0.22038 1.17430 0.81411 0.71937 0.67360 0.86167 0.89778 0.89585 0.10842 0.18085 0.20260 1.17425 0.81413 0.72154 0.67576 0.87902 0.89021 0.90975 0.07863 0.14425 0.20513 1.17424 0.81410 0.72061 0.67178 0.85880 0.91118 0.91782 0.08523 0.19926 0.28522 1.17427 0.81405 0.72173 0.69772 0.89706 0.87251 0.90983 0.14055 0.14316 0.26571 1.17443 0.81389 0.74842 0.40538 0.88730 0.90420 0.76906 -0.12901 -0.25807 0.18391 1.17431 0.81410 0.72023 0.66458 0.85597 0.90374 0.89297 0.06752 0.21140 0.20153 1.17423 0.81424 0.72123 0.72960 0.92428 0.91633 0.87102 0.25402 0.24790 0.15274 1.17476 0.81380 0.79522 0.37802 0.87143 0.89137 0.64788 0.05209 0.09493 0.15966 1.17441 0.81399 0.74245 0.60002 0.89452 0.92886 0.77149 0.14559 0.13568 0.27430 1.17424 0.81419 0.72093 0.74183 0.92301 0.91284 0.87075 0.26540 0.23677 0.16970 1.17426 0.81408 0.72074 0.69334 0.87235 0.91987 0.88840 0.15305 0.24702 0.19907 1.17428 0.81415 0.72190 0.64478 0.87373 0.87553 0.91623 0.13819 0.11147 0.19643 1.17448 0.81408 0.74331 0.52595 0.70370 0.89431 0.93205 0.00907 0.04577 0.22429 0.51449 0.29015 0.51784 0.23771 0.51520 0.28252 0.51794 0.25357 0.51691 0.26649 0.51375 0.28557 0.51431 0.27704 0.51332 0.26637 0.51020 0.27587 0.50935 0.23818 0.50608 0.23823 0.50890 0.23993 0.50476 0.24642 0.51354 0.27694 0.51614 0.27014 0.51270 0.25981 0.51055 0.26867 0.51446 0.25460 0.51596 0.27039 0.51234 0.26127 0.51272 0.26334 0.51421 0.26514 0.51299 0.24388 0.51133 0.29076 0.51368 0.29677 0.51243 0.25950 0.51886 0.24614 0.49089 0.18874 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 O O 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 -0.175755 -0.433879 -0.087197 -0.175353 -0.110036 0.435427 0.261844 -0.541560 -0.528551 -0.492669 -0.638260 -0.636592 0.500495 -0.506350 -0.805604 0.120846 -0.481310 -0.829659 -0.682162 -0.466695 -0.067005 0.195367 0.244449 0.202276 0.228487 0.216600 0.200681 0.208645 0.220307 0.213922 0.252474 0.255693 0.251177 0.248826 0.209524 0.213726 0.227497 0.220775 0.230938 0.213654 0.226384 0.223942 0.220648 0.243130 0.197907 0.189548 0.228072 0.235003 0.320375 0.00000 6.72305409e-01 -9.69966800e-01 4.85147399e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7088 -2.4654 1.2331 3.2433 -172.4406 -126.8233 -125.2188 4.6434 8.0761 0.6782 -30.9464 14.6709 16.2754 4.6434 8.0761 0.6782 92.2782 20.7099 -16.9638 1.8538 -95.8375 70.8184 -5.8850 5.8946 -3.8668 0.4674 -10212.4156 -1447.8818 -596.9422 205.6422 375.2166 21.2325 3.2899 14.2227 12.5326 -1654.7613 -1367.6865 -353.2875 40.7950 -5.9375 -13.1861 0 -890.0636457 3.513E-9 1.501E-5 -23.0078753,10.9074904,12.100385,3.452276,6.0043533,0.5041941 C01 [X(C19H28O2)] 0.6723054 -0.9699668 0.4851474 @ -0.000014523 0.000011923 -0.000005539 -0.000021901 0.000001084 0.000004064 0.000005343 -0.000012318 0.000031432 0.000010504 0.000003216 -0.000030884 0.000000243 0.000016507 0.000021091 -0.000016903 0.000030953 0.000004362 -0.000016664 -0.000014801 -0.000001019 0.000020423 0.000010044 -0.000025153 0.000002644 -0.000011422 0.000010684 0.000021916 0.000006055 0.000026949 0.000021848 0.000011129 0.000017359 0.000021398 -0.000015419 -0.000012668 0.000014484 -0.000021603 -0.000022874 0.000009500 0.000001579 0.000020460 -0.000036907 -0.000003292 0.000014139 0.000035318 0.000002361 0.000008636 -0.000018388 0.000007074 -0.000019408 -0.000011590 0.000003031 0.000002339 -0.000005619 0.000002231 0.000022895 0.000001028 -0.000016951 -0.000001214 -0.000007462 0.000004339 0.000023726 -0.000008601 0.000014679 -0.000019060 -0.000013756 0.000019703 -0.000011776 -0.000005072 0.000021293 -0.000033567 -0.000018171 -0.000011951 -0.000026172 -0.000010582 0.000016959 0.000000768 0.000003163 -0.000002048 0.000008728 -0.000005446 0.000018613 -0.000008349 0.000011666 -0.000002472 -0.000003078 0.000010423 -0.000011733 0.000006476 -0.000002467 -0.000018498 0.000011443 -0.000010829 -0.000002368 -0.000000706 0.000010930 0.000032291 -0.000007412 -0.000005695 0.000022443 0.000012581 -0.000002780 -0.000009638 0.000000277 -0.000004043 0.000006422 -0.000005150 0.000003298 -0.000006701 -0.000013758 0.000002473 0.000024270 0.000013583 -0.000034720 -0.000002610 -0.000019089 -0.000001178 -0.000022941 0.000020102 0.000019084 -0.000017831 -0.000009330 0.000022037 0.000017768 -0.000002190 -0.000003129 -0.000011828 -0.000008116 0.000010030 -0.000022130 0.000009539 0.000005833 -0.000022117 0.000010698 -0.000008291 -0.000009667 -0.000008486 -0.000004143 -0.000009289 0.000004188 0.000010746 -0.000009709 -0.000014328 0.000014529 -0.000016631 0.000002807 260.20209999999986 AuxInfo=1/0/N:15,18,17,10,20,8,9,14,19,11,12,13,21,16,4,3,5,6,7,2,1/CRV:3.3,12.3,14.3,21.1/rA:49O1OCCCCCCCCCCC3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s3;s6s8;s4;s5;s6;s7;s7;s6;s1s11s12;s10s13;s7;s13;s14;s2s19s20;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s15;s17;s18;s18;s18;s19;s19;s20;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000242487 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C19H28O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 260.20209999999986 0 1 AuxInfo=1/0/N:15,18,17,10,20,8,9,14,19,11,12,13,21,16,4,3,5,6,7,2,1/CRV:3.3,12.3,14.3,21.1/rA:49O1OCCCCCCCCCCC3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s3;s6s8;s4;s5;s6;s7;s7;s6;s1s11s12;s10s13;s7;s13;s14;s2s19s20;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s15;s17;s18;s18;s18;s19;s19;s20;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21003.inp" -scrdir="/scratch/" chk=000242487-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 000242487 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 16 16 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000105 0.000034 0.020096 0.005082 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.818530e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1796.9675354321 266 616 266 79 79 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 0 260.20209999999986 AuxInfo=1/0/N:15,18,17,10,20,8,9,14,19,11,12,13,21,16,4,3,5,6,7,2,1/CRV:3.3,12.3,14.3,21.1/rA:49O1OCCCCCCCCCCC3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s3;s6s8;s4;s5;s6;s7;s7;s6;s1s11s12;s10s13;s7;s13;s14;s2s19s20;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s15;s17;s18;s18;s18;s19;s19;s20;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.680193 0.000000 6.143266 5.866093 0.000000 5.044867 6.707039 1.562969 0.000000 3.635566 8.109973 2.530293 1.540151 0.000000 3.645400 8.884828 3.031745 2.607685 1.568553 0.000000 7.567343 4.447762 1.577996 2.607732 3.951013 4.488105 0.000000 6.133533 6.867642 1.558252 2.599253 2.929505 2.551527 2.613125 0.000000 5.005806 8.286687 2.610016 3.039203 2.508224 1.546042 4.013445 1.552513 0.000000 5.608039 6.282067 2.546112 1.546803 2.539277 3.964619 3.063750 3.943841 4.425410 0.000000 2.492566 9.262015 3.987404 2.668818 1.544890 2.457364 5.267866 4.410615 3.808795 3.153015 0.000000 2.492421 10.261614 4.420516 3.844454 2.406432 1.553227 5.943058 3.972105 2.631851 4.933203 2.509207 0.000000 7.892510 3.854751 2.561597 2.921994 4.390284 5.343325 1.543898 3.960001 5.167054 2.546608 5.440479 6.677006 0.000000 8.678709 3.860717 2.552553 3.941940 5.068666 5.437803 1.569710 3.138104 4.558706 4.329466 6.507131 6.830118 2.523286 0.000000 4.130011 9.255345 3.699416 3.154592 2.607288 1.554042 4.833359 3.094471 2.551884 4.582162 3.079808 2.516710 5.729939 5.945771 0.000000 1.253505 10.516442 4.903605 3.868951 2.421038 2.442785 6.344039 4.891950 3.829514 4.591483 1.544666 1.543645 6.751623 7.439028 3.111534 0.000000 7.111571 4.871244 2.868972 2.549290 3.879567 5.135731 2.553427 4.403542 5.292172 1.511788 4.641278 6.279492 1.360733 3.679714 5.622009 6.070000 0.000000 8.010411 4.928436 2.595746 3.272363 4.601761 4.839388 1.561040 3.041451 4.485464 3.975252 5.781976 6.383271 2.522964 2.558450 4.679086 6.808762 3.507490 0.000000 9.398431 2.497873 3.958989 4.437830 5.915688 6.830435 2.614605 5.217696 6.547641 3.936917 6.931174 8.191634 1.525473 2.957684 7.133009 8.269811 2.503838 3.199755 0.000000 10.085035 2.501991 3.962994 5.175554 6.450809 6.911250 2.622160 4.624029 6.087203 5.288700 7.811793 8.330632 2.954563 1.546584 7.298150 8.855860 4.255281 3.183732 2.529328 0.000000 10.255389 1.475590 4.414103 5.302741 6.668625 7.440365 3.063331 5.468242 6.849099 4.964104 7.866447 8.799097 2.551247 2.539791 7.888255 9.080883 3.653890 3.812723 1.546019 1.538592 0.000000 6.268385 5.852223 1.115120 2.147876 2.769966 3.439127 2.167990 2.164064 2.873749 2.671811 4.215033 4.587510 2.831734 2.630716 4.448288 5.067434 2.995285 3.515733 4.149868 4.045526 4.378282 0.000000 5.269035 6.910801 2.196210 1.109884 2.178413 2.875584 2.827360 2.931845 3.479579 2.166164 2.956160 4.185712 3.164581 4.323536 2.829505 4.147278 2.915398 2.929786 4.564039 5.425817 5.593554 3.073353 0.000000 3.884526 8.088488 2.691492 2.135695 1.115933 2.152477 4.174915 3.159793 2.621191 2.748651 2.146570 2.628440 4.562080 5.035940 3.521537 2.760202 4.030055 5.126913 6.055150 6.447563 6.627960 2.460462 3.066855 0.000000 6.437823 7.062897 2.196453 2.954063 3.420960 2.849777 2.824403 1.105944 2.173327 4.380709 4.741561 4.341595 4.217855 3.511699 2.791619 5.225143 4.757111 2.636622 5.381359 4.829272 5.748498 3.085335 2.860022 3.934146 0.000000 7.053229 6.637798 2.189877 3.541063 3.902793 3.498604 2.855190 1.106569 2.174476 4.715453 5.418805 4.781953 4.299764 2.780810 4.094304 5.826498 4.955508 3.369530 5.359863 4.240564 5.293480 2.455311 3.943087 3.915633 1.768592 0.000000 5.088720 8.388657 2.913749 3.430056 2.751087 2.176929 4.370656 2.191520 1.110390 4.568847 4.030792 2.798701 5.405098 4.698534 3.504909 3.973453 5.452962 5.148443 6.770928 6.242728 6.935729 2.734171 4.134095 2.387075 3.089099 2.479824 0.000000 5.457012 9.009371 3.552539 4.051378 3.495019 2.201106 4.795849 2.186617 1.108318 5.493538 4.635700 2.981682 6.080213 5.196002 2.771796 4.386271 6.315277 5.042303 7.393533 6.686992 7.612691 3.870472 4.324166 3.658686 2.460892 2.510250 1.782527 0.000000 5.356437 7.012737 3.500919 2.189026 2.897330 4.345143 3.973607 4.772862 5.111457 1.108888 2.956962 5.148995 3.333354 5.342101 4.758315 4.495836 2.154396 4.620346 4.584970 6.215841 5.790263 3.739075 2.417245 3.296700 5.067395 5.647644 5.335678 6.141607 0.000000 5.455635 6.648519 2.941461 2.184563 2.641828 4.147107 3.674687 4.282048 4.535935 1.113535 3.200179 4.871146 3.186348 4.669012 5.074400 4.504449 2.153877 4.827184 4.503258 5.684132 5.314604 2.635756 3.071543 2.401597 4.936851 4.948278 4.410643 5.642186 1.768533 0.000000 2.777088 9.354042 4.493619 3.150044 2.248651 3.434266 5.689712 5.166427 4.639185 3.099503 1.103712 3.343055 5.597653 6.896997 4.174982 2.188699 4.592319 6.374408 7.031890 8.127322 7.992454 4.525896 3.585448 2.449837 5.609417 6.112497 4.668481 5.541934 2.750960 2.892044 0.000000 2.893785 9.396292 4.348771 2.893335 2.217738 2.924414 5.430634 4.776467 4.358511 3.373330 1.108726 3.162233 5.542574 6.817720 2.972468 2.173091 4.750831 5.677944 6.974143 8.031129 8.059518 4.800987 2.760178 3.086796 4.868152 5.855102 4.800867 5.102398 2.916413 3.723776 1.776092 0.000000 2.753911 11.128043 5.262960 4.753985 3.407815 2.258245 6.737916 4.573791 3.173832 5.935374 3.389189 1.103976 7.579520 7.598433 2.682840 2.195116 7.254281 7.003643 9.078259 9.102497 9.675840 5.521712 4.932318 3.718231 4.770560 5.329965 3.467135 3.145578 6.102461 5.946837 4.262873 3.826176 0.000000 2.929165 10.358182 4.620993 4.259099 2.811843 2.209393 6.195709 4.192162 2.760057 5.212802 3.085342 1.110748 6.923457 6.889288 3.477586 2.161553 6.530114 6.850027 8.421194 8.415588 8.882820 4.527176 4.828010 2.565093 4.785863 4.820581 2.476768 3.125459 5.556937 4.928297 3.667968 3.958912 1.784091 0.000000 8.519312 4.152513 2.660453 4.039418 4.980983 5.462765 2.188178 3.350850 4.534017 4.264728 6.424070 6.707409 2.836777 1.109874 6.239918 7.307562 3.729425 3.505373 3.367547 2.169770 2.801114 2.257417 4.673266 4.706192 4.016864 2.928513 4.408296 5.251537 5.350206 4.333272 6.697727 6.897143 7.548108 6.598287 0.000000 8.802997 4.668464 2.843477 4.349718 5.298766 5.344180 2.200523 2.832547 4.254338 5.047037 6.799611 6.740757 3.483536 1.106593 5.772044 7.551467 4.604484 2.739718 3.963222 2.176141 3.492526 3.037094 4.655029 5.304176 3.098932 2.188065 4.466772 4.678557 6.047190 5.395300 7.325748 7.115496 7.387638 6.800029 1.779566 0.000000 3.588054 9.877438 4.440902 3.542563 2.892190 2.218193 5.532865 4.093265 3.526294 4.760632 2.781510 2.702493 6.213258 6.783704 1.105613 2.775981 5.909035 5.343622 7.621140 8.083991 8.530974 5.168993 3.092786 3.891692 3.798049 5.136574 4.363903 3.797214 4.679146 5.272654 3.852541 2.377458 2.787975 3.789724 7.070759 6.717127 0.000000 4.597202 9.962909 4.449921 4.158727 3.555066 2.189073 5.551963 3.499667 2.790372 5.633434 4.025600 2.819269 6.608366 6.499070 1.106316 3.716026 6.622542 5.285811 7.966609 7.863236 8.610741 5.169192 3.855322 4.329571 3.089139 4.325976 3.763433 2.551993 5.858354 6.083446 5.125220 3.961855 2.574326 3.715236 6.818221 6.148298 1.780939 0.000000 5.058239 8.460899 3.285043 2.870884 2.904530 2.226973 4.125397 2.782972 2.837438 4.311995 3.586565 3.501593 5.053958 5.306638 1.102942 3.994235 5.110507 3.722942 6.362360 6.546595 7.154125 4.228498 2.274841 3.875755 2.188145 3.785743 3.877872 3.125449 4.534284 4.997246 4.614157 3.328111 3.768252 4.377844 5.766519 5.148652 1.780854 1.782316 0.000000 7.730102 4.890609 3.959969 3.537970 4.758665 6.113226 3.542883 5.501244 6.350852 2.232668 5.300013 7.159697 2.120517 4.519882 6.587995 6.784711 1.100314 4.407496 2.679345 4.828353 3.900226 3.982268 3.840018 4.857451 5.846998 6.027343 6.458158 7.390466 2.493409 2.654981 5.061731 5.358958 8.156606 7.391808 4.512504 5.521139 6.769029 7.620565 6.090571 0.000000 7.369949 5.763011 2.774835 2.910179 4.192803 4.443767 2.212283 3.221005 4.436333 3.693397 5.166387 5.951724 2.878286 3.524512 4.044127 6.223343 3.489787 1.104773 3.747462 4.226068 4.655941 3.825350 2.231303 4.919168 2.662839 3.849762 5.221360 5.008829 4.113969 4.674412 5.807908 4.890337 6.531175 6.566298 4.350088 3.719528 4.547679 4.735119 3.028333 4.368921 0.000000 8.271756 5.488999 2.954412 3.859069 4.965748 4.862282 2.219746 2.820635 4.275896 4.817299 6.230532 6.408867 3.490980 2.731860 4.616985 7.056846 4.502080 1.105254 4.109967 3.437640 4.424583 3.863453 3.537583 5.475638 2.206833 2.942839 5.009650 4.608186 5.505289 5.588065 6.942378 6.167942 6.903190 6.861731 3.720479 2.449536 5.421635 5.005042 3.671567 5.451483 1.792063 0.000000 8.985900 4.295408 3.555830 4.165132 5.584885 5.919749 2.216864 4.112287 5.580879 4.587340 6.690921 7.456751 2.683588 2.907796 5.702354 7.804611 3.797628 1.103755 2.806150 2.960652 3.436902 4.360914 3.777991 6.092760 3.704164 4.322180 6.207896 6.124198 5.159278 5.471037 7.206302 6.516521 8.084563 7.927352 3.930248 3.212336 6.295267 6.307900 4.701890 4.499603 1.776318 1.777597 0.000000 9.710302 2.733524 4.713154 4.947233 6.382191 7.469369 3.550663 6.095248 7.322741 4.113757 7.232537 8.741009 2.173357 3.949720 7.819353 8.650571 2.602417 4.185746 1.104904 3.485802 2.179023 4.791318 5.107856 6.476042 6.313387 6.303187 7.481015 8.236726 4.603644 4.588337 7.175304 7.261276 9.678980 8.952761 4.173009 5.000371 8.200615 8.725164 7.098844 2.301987 4.573988 5.156285 3.779813 0.000000 9.826933 2.703750 4.424691 4.852300 6.383405 7.169684 2.954735 5.518578 6.925115 4.532560 7.360566 8.603500 2.178547 3.399113 7.238406 8.696495 3.181668 2.959105 1.113281 2.802158 2.158858 4.843588 4.727777 6.685529 5.458905 5.690503 7.301946 7.683763 5.051324 5.272662 7.561551 7.255428 9.412608 8.947867 4.075444 4.227641 7.702093 8.026332 6.350442 3.371742 3.457322 3.849355 2.230983 1.779831 0.000000 10.461646 2.749950 4.383875 5.514811 6.854315 7.199769 2.919707 4.890447 6.426369 5.751099 8.179330 8.691681 3.348247 2.195771 7.355240 9.228022 4.706834 2.894352 2.802919 1.110685 2.171710 4.713080 5.547011 7.013342 4.842932 4.563475 6.751555 6.931088 6.582368 6.314223 8.583948 8.266264 9.386164 8.895513 3.097031 2.512184 8.125592 7.867317 6.490045 5.283416 3.943241 3.042096 2.392806 3.811628 2.616943 0.000000 10.837968 2.734468 4.731802 6.061189 7.227805 7.607925 3.568911 5.223547 6.622383 6.196059 8.644511 8.976819 3.966222 2.189414 8.084383 9.604933 5.206913 4.165541 3.489021 1.106050 2.173692 4.653272 6.396041 7.110362 5.504939 4.634284 6.665766 7.142144 7.173271 6.466222 8.951094 8.945892 9.730879 8.959815 2.485600 2.510030 8.934535 8.571508 7.386158 5.742858 5.239881 4.232079 3.971845 4.325300 3.800337 1.780814 0.000000 10.164097 2.035612 4.524527 5.409801 6.645229 7.512905 3.455260 5.652942 6.895865 4.921748 7.833406 8.759585 2.859458 2.818248 8.162811 9.018517 3.697248 4.530689 2.183197 2.177143 1.105015 4.214700 5.897736 6.426662 6.126136 5.438493 6.807583 7.718149 5.804256 5.038978 7.849357 8.157218 9.694887 8.717376 2.625430 3.816219 8.805801 8.910288 7.547926 3.862299 5.332790 5.133977 4.347201 2.486749 3.077386 3.087161 2.489362 0.000000 11.949988 0.992040 6.105968 6.917010 8.377114 9.069141 4.583497 7.016562 8.499636 6.601717 9.515172 10.508493 4.092644 4.115089 9.276526 10.776506 5.189671 4.739922 2.690416 2.691205 2.019027 6.262896 6.967169 8.477366 7.056785 6.817770 8.722306 9.163560 7.269570 7.107861 9.683599 9.548419 11.321110 10.695291 4.633626 4.808200 9.885981 9.950331 8.401522 5.250290 5.552360 5.258672 3.934772 3.038903 2.470981 2.518477 3.028603 2.868256 0.000000 C19H28O2 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 0 260.20209999999986 AuxInfo=1/0/N:15,18,17,10,20,8,9,14,19,11,12,13,21,16,4,3,5,6,7,2,1/CRV:3.3,12.3,14.3,21.1/rA:49O1OCCCCCCCCCCC3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s3;s6s8;s4;s5;s6;s7;s7;s6;s1s11s12;s10s13;s7;s13;s14;s2s19s20;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s15;s17;s18;s18;s18;s19;s19;s20;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8164787 0.1565625 0.1421749 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= 16653 NPrTT= 83146 LenC2= 14934 LenP2D= 47993. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 7.64D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 256 256 257 257 257 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -889.586202326242 -889.758869184485 -0.172666858243 -889.956872301982 -0.198003117497 -888.913439855721 1.043432446260 -889.935491283135 -1.022051427413 -890.062753996803 -0.127262713668 -890.063074072396 -0.000320075594 -890.063233878235 -0.000159805839 -890.063241571882 -0.000007693647 -890.063658361647 -0.000416789765 -890.063658312780 0.000000048867 -890.063658959860 -0.000000647080 -890.063659267079 -0.000000307219 -890.063659307870 -0.000000040791 -890.063659312413 -0.000000004542 -890.063659312677 -0.000000000265 -890.063659312684 -0.000000000007 -890.063659312678 0.000000000006 -890.063659313 18 8.853840028050e+02 -5.663776840930e+03 2.091361643380e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284820. IVT= 234556 IEndB= 234556 NGot= 939524096 MDV= 308756225 LenX= 308756225 LenY= 308685028 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523336 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640064469. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 2.39D+02 5.98D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 5.95D+01 1.80D+00. 147 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 1.05D-01 2.50D-02. 147 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 4.05D-05 4.30D-04. 67 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 3.01D-09 3.25D-06. 4 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 3.12D-13 4.17D-08. 1 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 4.25D-16 1.29D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 660 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.699 -9.217 189.984 4.316 0.190 153.362 363.497 -33.267 334.641 10.007 -5.191 287.098 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6179.600S 2018-01-17T08:13:01.000+01:00 -18.75585 -18.75429 -9.98923 -9.94661 -9.92025 -9.91860 -9.90692 -9.90454 -9.90431 -9.90415 -9.90341 -9.90268 -9.89853 -9.89845 -9.89764 -9.89691 -9.89616 -9.89479 -9.89454 -9.88985 -9.88868 -0.95121 -0.92162 -0.79629 -0.77465 -0.73002 -0.71818 -0.69472 -0.68357 -0.66093 -0.64198 -0.63018 -0.61803 -0.60561 -0.57041 -0.55457 -0.54064 -0.51411 -0.50999 -0.48577 -0.47808 -0.45071 -0.44014 -0.43391 -0.42756 -0.41876 -0.41518 -0.40682 -0.39509 -0.39295 -0.38430 -0.37741 -0.37216 -0.36183 -0.36133 -0.35689 -0.35113 -0.34897 -0.34099 -0.34034 -0.33679 -0.33392 -0.32593 -0.31690 -0.31260 -0.30755 -0.30273 -0.29813 -0.29417 -0.28863 -0.28335 -0.27983 -0.27100 -0.26753 -0.25376 -0.24381 -0.22050 -0.20078 -0.19503 -0.06540 -0.01587 0.04353 0.06031 0.06545 0.07589 0.08005 0.09008 0.09503 0.09786 0.10226 0.10657 0.11203 0.11523 0.11922 0.12313 0.12522 0.12947 0.13082 0.13283 0.13458 0.14366 0.14812 0.15144 0.15347 0.15685 0.16043 0.16229 0.17426 0.17467 0.18116 0.18312 0.18857 0.18987 0.19246 0.19470 0.19922 0.20016 0.20432 0.20982 0.21335 0.22476 0.22686 0.22937 0.23730 0.24470 0.24729 0.25279 0.26157 0.26576 0.27424 0.27780 0.27970 0.29387 0.30550 0.30745 0.31848 0.32139 0.32776 0.33445 0.33743 0.34283 0.34658 0.35475 0.35934 0.36984 0.37495 0.38042 0.39220 0.39650 0.39745 0.40397 0.40684 0.41925 0.42139 0.42495 0.43488 0.43828 0.44859 0.45035 0.45549 0.46578 0.47556 0.48567 0.49123 0.49310 0.50926 0.51359 0.52602 0.53378 0.53816 0.54264 0.55644 0.56934 0.57202 0.57896 0.59640 0.61092 0.61176 0.62722 0.63307 0.64413 0.65928 0.67868 0.70390 0.71983 0.73785 0.75207 0.76822 0.78558 0.79717 0.82161 0.83181 0.85005 0.86514 0.88057 0.88175 0.88624 0.90297 0.90629 0.92405 0.94492 0.95844 0.96480 0.98240 0.98319 0.99855 1.01299 1.01540 1.01933 1.03036 1.03400 1.04661 1.07655 1.08522 1.09795 1.10677 1.12275 1.12747 1.13685 1.14779 1.15349 1.15488 1.16707 1.17614 1.18786 1.19840 1.21622 1.21860 1.25733 1.28718 1.29797 1.31021 1.32213 1.33133 1.36470 1.39048 1.40051 1.44004 1.46624 1.46901 1.50693 1.60907 1.63131 1.68575 1.77547 22.39105 22.47669 22.52276 22.54475 22.59556 22.60321 22.62240 22.63535 22.64785 22.65304 22.66389 22.68515 22.69227 22.69908 22.70625 22.72446 22.75066 22.77714 22.79286 41.53244 41.54538 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 O O 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 -0.175759 -0.433881 -0.086917 -0.175638 -0.110055 0.435431 0.261756 -0.541583 -0.528610 -0.492647 -0.638227 -0.636558 0.500458 -0.506316 -0.805557 0.120853 -0.481301 -0.829650 -0.682182 -0.466673 -0.066986 0.195315 0.244508 0.202291 0.228485 0.216599 0.200691 0.208657 0.220308 0.213930 0.252473 0.255687 0.251169 0.248818 0.209517 0.213718 0.227484 0.220764 0.230934 0.213661 0.226392 0.223943 0.220659 0.243135 0.197922 0.189541 0.228067 0.235002 0.320373 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 O O C C C C C C C C C C C C C C C C C C C -0.175759 -0.113508 0.108398 0.068870 0.092236 0.435431 0.261756 -0.096500 -0.119262 -0.058410 -0.130066 -0.136570 0.500458 -0.083081 -0.126375 0.120853 -0.267639 -0.158657 -0.241125 -0.049066 0.168016 0.00000 6.71565598e-01 -9.78513844e-01 4.68736838e-01 2.51698514e+02 -9.21725211e+00 1.89983762e+02 4.31555936e+00 1.89668513e-01 1.53361980e+02 -17.6300 -5.1281 -0.0005 -0.0001 0.0005 3.5668 37.7450 53.7643 83.4123 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 37.2802 53.5833 83.3233 94.2075 114.3597 137.1560 179.2565 196.2356 214.4824 223.1999 231.5818 232.3505 256.5597 274.1707 280.4216 291.1471 303.6600 313.0536 344.2717 347.3360 383.0312 400.3675 410.2784 423.4000 441.0655 450.2316 461.6902 477.0844 478.9354 521.5485 528.6726 570.9267 587.2558 601.9111 620.4488 686.4092 718.2829 754.4075 772.4697 794.3316 805.4134 819.8072 832.6923 836.1611 864.9931 881.5169 909.1762 916.5044 932.7006 941.4407 955.4475 971.7229 976.7165 985.9449 997.7871 1007.8287 1016.2565 1025.7958 1028.4429 1069.5122 1072.1675 1080.4785 1100.6483 1116.0034 1120.2885 1126.1329 1138.5867 1140.0226 1148.6916 1153.5680 1159.2875 1172.8940 1184.1687 1185.9450 1195.9099 1203.8294 1212.8914 1238.6117 1246.1861 1254.9553 1265.6473 1270.1732 1280.1917 1292.5921 1298.6685 1307.9891 1321.6484 1325.3393 1330.4763 1331.0987 1337.8365 1343.6178 1345.2259 1353.6999 1359.5965 1369.5128 1372.8553 1383.9579 1396.7041 1425.3518 1435.9230 1454.1895 1455.3865 1457.3093 1463.4853 1469.2652 1473.3806 1479.9313 1482.5546 1488.3498 1497.5736 1659.4235 1682.8657 2909.6475 2920.9701 2928.2762 2936.2673 2957.3788 2963.5376 2966.2997 2969.5461 2971.2880 2978.8610 2979.9517 2986.1572 2987.7008 2998.4807 3018.0622 3028.9559 3031.9670 3041.6757 3042.5315 3054.7043 3061.7104 3063.2807 3065.5140 3070.2524 3076.8461 3087.0127 3087.2695 3540.6640 5.6807 3.3265 4.3082 3.7360 3.8735 2.6454 1.3800 3.1623 1.3369 2.3902 2.0851 2.8830 2.3462 2.0308 1.9047 2.2415 1.7007 2.5900 2.4276 2.2358 3.1271 3.0698 3.8436 2.8011 3.8316 1.9327 2.1142 3.6035 2.7683 3.0231 2.7565 3.8271 2.7678 3.0503 3.3338 3.1274 2.8859 2.6067 3.1905 1.9644 1.7111 2.1190 1.8184 2.3584 1.8797 1.6309 1.9774 1.6797 1.7192 1.8808 1.6999 2.0380 2.1669 2.1294 2.4243 1.8369 2.0723 1.7666 1.9474 1.8474 2.5208 2.6633 2.4163 1.7399 1.9517 2.2824 1.5625 2.1315 1.5518 1.5455 2.0081 1.8400 1.7991 1.8254 2.2676 1.5885 1.9059 1.5477 1.3749 1.7636 1.4380 1.4184 1.6127 1.3107 1.5246 1.5375 1.4330 1.3841 1.4165 1.4680 1.4311 1.4228 1.6106 1.4197 1.3675 1.3414 1.3835 1.2575 1.1934 1.0861 1.0940 1.0842 1.0897 1.0776 1.0756 1.0876 1.0850 1.0678 1.0580 1.0552 1.0621 12.0885 7.8111 1.0809 1.0810 1.0663 1.0664 1.0610 1.0655 1.0621 1.0781 1.0676 1.0398 1.0406 1.0624 1.0605 1.0918 1.0981 1.0889 1.0948 1.0948 1.1009 1.0959 1.0973 1.0958 1.0969 1.0989 1.0978 1.0944 1.0927 1.0657 0.0047 0.0056 0.0176 0.0195 0.0298 0.0293 0.0261 0.0717 0.0362 0.0702 0.0659 0.0917 0.0910 0.0899 0.0882 0.1119 0.0924 0.1496 0.1695 0.1589 0.2703 0.2899 0.3812 0.2959 0.4392 0.2308 0.2655 0.4832 0.3741 0.4845 0.4539 0.7350 0.5624 0.6511 0.7561 0.8682 0.8773 0.8741 1.1217 0.7303 0.6540 0.8391 0.7429 0.9715 0.8287 0.7467 0.9630 0.8313 0.8812 0.9822 0.9143 1.1338 1.2179 1.2196 1.4220 1.0993 1.2610 1.0952 1.2136 1.2450 1.7073 1.8319 1.7247 1.2768 1.4432 1.7054 1.1935 1.6321 1.2064 1.2117 1.5901 1.4913 1.4864 1.5127 1.9108 1.3563 1.6520 1.3990 1.2580 1.6365 1.3571 1.3483 1.5572 1.2903 1.5150 1.5498 1.4748 1.4324 1.4773 1.5325 1.5091 1.5134 1.7172 1.5329 1.4893 1.4823 1.5363 1.4191 1.3717 1.3000 1.3291 1.3508 1.3600 1.3483 1.3573 1.3833 1.3877 1.3780 1.3702 1.3772 1.4035 19.6127 13.0335 5.3917 5.4339 5.3869 5.4169 5.4671 5.5137 5.5062 5.6011 5.5534 5.4362 5.4445 5.5815 5.5775 5.7836 5.8929 5.8861 5.9297 5.9679 6.0045 6.0248 6.0602 6.0583 6.0732 6.1030 6.1234 6.1445 6.1360 7.8713 2.0414 0.5864 3.8443 2.4289 0.5334 0.6444 1.3832 1.5906 0.9152 1.0871 4.1760 0.8715 0.0437 10.8567 1.3193 19.9685 28.5677 0.3294 67.3916 1.0176 0.5796 1.6683 0.1760 1.1613 2.4992 2.9582 0.5220 0.7439 1.6168 6.2876 0.2472 5.2882 1.3162 1.9865 3.9195 0.7344 3.7050 1.6568 3.4731 1.7402 11.4187 0.2642 8.4949 11.0648 2.5644 2.0787 5.2232 7.7424 2.7347 15.7824 11.7276 42.7205 25.3369 2.1721 34.8159 6.2205 25.6379 11.7965 11.9057 6.1835 5.4668 1.0115 28.2382 13.9821 2.6368 20.1042 2.2825 6.9895 0.2100 1.3176 57.6153 4.0505 1.9494 6.1391 6.1800 5.9328 4.0745 8.2950 0.0562 4.4239 5.9579 18.9357 2.7557 2.3940 4.7575 1.5721 1.4171 1.1277 1.3242 1.5201 0.7361 1.3846 1.2691 0.4568 11.2486 8.9723 29.0049 17.8967 26.7246 21.4812 11.3754 13.4294 7.3341 1.4350 6.1629 12.7659 2.1928 19.1358 9.0146 1.9211 8.0348 249.9267 2.6174 11.5778 14.9697 39.1317 34.4326 41.8107 15.0642 34.8001 12.9318 38.3115 31.1044 3.4008 14.3963 25.3727 47.0504 32.2931 14.4508 53.8259 46.4692 31.4783 56.1268 26.2242 24.8916 6.9172 32.5981 47.1697 63.4658 18.4979 7.6588 8 8 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 -0.04 -0.06 0.30 0.03 -0.06 0.23 0.00 0.02 -0.11 0.00 0.03 -0.13 -0.02 0.02 -0.07 0.02 0.01 -0.03 -0.02 0.02 -0.05 0.01 0.01 -0.14 -0.01 0.02 -0.08 0.01 0.01 -0.20 0.00 0.00 0.00 -0.03 -0.01 0.07 -0.01 0.02 -0.07 0.02 0.00 0.01 0.12 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