Gaussian 09 GINC-KIMIK2123 CBGUSER 000052654 EM64L-G09RevD.01 18-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 224.17329999999987 0 1 AuxInfo=1/0/N:10,11,13,8,9,14,12,15,16,17,18,6,7,4,5,3,2,1/E:(1,2)(4,5)(8,9)(10,11)(12,13)(14,15)/rA:46ONNCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s2s5;s4;s5;s8;s9s10;s2;s12;s3s13;s3;s3;s1s15;s1s16;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8037.inp" -scrdir="/scratch/" chk=000052654.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 000052654 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 16 14 14 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 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 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 2 2 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 (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 1 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 18 18 17 18 6 7 12 14 15 16 5 6 8 19 7 9 20 21 22 23 24 10 25 26 11 27 28 11 29 30 31 32 13 33 34 14 35 36 37 38 17 39 40 18 41 42 43 44 45 46 1.4282 1.4281 1.47 1.466 1.4535 1.4614 1.4697 1.4696 1.5304 1.5352 1.5262 1.1003 1.5267 1.5372 1.0967 1.097 1.0949 1.0947 1.0979 1.5247 1.098 1.0962 1.5232 1.0974 1.0967 1.5241 1.0959 1.0965 1.0959 1.0966 1.5303 1.0978 1.0973 1.5298 1.0983 1.0924 1.0968 1.0973 1.5261 1.0922 1.0976 1.5259 1.0979 1.0959 1.0948 1.097 1.0969 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 6 6 7 14 14 15 5 5 5 6 6 8 4 4 4 7 7 9 2 2 2 4 4 21 2 2 2 5 5 23 4 4 4 10 10 25 5 5 5 11 11 27 8 8 8 11 11 29 9 9 9 10 10 31 2 2 2 13 13 33 12 12 12 14 14 35 3 3 3 13 13 37 3 3 3 17 17 39 3 3 3 18 18 41 1 1 1 15 15 43 1 1 1 16 16 45 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 18 7 12 12 15 16 16 6 8 19 8 19 19 7 9 20 9 20 20 4 21 22 21 22 22 5 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 11 29 30 29 30 30 10 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 13 37 38 37 38 38 17 39 40 39 40 40 18 41 42 41 42 42 15 43 44 43 44 44 16 45 46 45 46 46 110.8124 107.885 113.2795 112.9262 110.7939 110.7984 110.0343 104.1704 115.0384 107.7718 115.1285 106.8156 107.445 100.9297 113.5829 110.2244 112.1846 110.8819 108.8761 105.7047 112.9639 108.995 109.3471 112.2341 107.6713 102.8131 112.6891 111.5763 111.2542 109.5391 108.8561 113.6496 108.2904 110.2425 108.0966 109.837 106.4358 112.0305 111.087 109.2459 108.5845 109.6226 106.0905 111.1886 109.465 109.9515 109.5929 109.7319 106.8096 110.7583 109.5786 109.8391 109.6013 109.9234 107.0654 111.9763 111.0409 109.3507 108.8436 108.5662 106.9039 112.9659 107.9432 107.5338 108.9507 113.1912 105.9016 110.1859 110.5275 109.5296 111.0639 108.3252 107.1243 109.8425 112.7334 110.5195 105.527 109.565 108.5053 109.8199 110.2836 110.3371 109.3822 108.8968 108.0838 110.3877 107.6247 109.4756 109.943 111.7033 107.5817 110.3774 109.5002 107.6783 111.6651 109.9024 107.5968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 17 17 17 7 7 7 12 12 12 6 6 6 12 12 12 6 6 6 7 7 7 15 15 15 16 16 16 14 14 14 16 16 16 14 14 14 15 15 15 6 6 6 8 8 8 19 19 19 5 5 5 8 8 8 19 19 19 5 5 5 6 6 6 19 19 19 4 4 4 9 9 9 20 20 20 4 4 4 7 7 7 20 20 20 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 2 2 2 33 33 33 34 34 34 12 12 12 35 35 35 36 36 36 3 3 3 39 39 39 40 40 40 3 3 3 41 41 41 42 42 42 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 18 18 18 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 15 43 44 16 45 46 4 21 22 4 21 22 5 23 24 5 23 24 13 33 34 13 33 34 13 37 38 13 37 38 17 39 40 17 39 40 18 41 42 18 41 42 7 9 20 7 9 20 7 9 20 2 21 22 2 21 22 2 21 22 10 25 26 10 25 26 10 25 26 2 23 24 2 23 24 2 23 24 11 27 28 11 27 28 11 27 28 11 29 30 11 29 30 11 29 30 10 31 32 10 31 32 10 31 32 9 31 32 9 31 32 9 31 32 14 35 36 14 35 36 14 35 36 3 37 38 3 37 38 3 37 38 1 43 44 1 43 44 1 43 44 1 45 46 1 45 46 1 45 46 -59.7337 -179.7253 63.6256 59.7829 -63.5381 179.7519 12.4182 -107.1132 133.248 138.1819 18.6505 -100.9882 -34.9582 -154.8282 82.3499 -160.9304 79.1996 -43.6223 179.1222 -58.9796 58.7493 -57.8548 64.0434 -178.2277 -61.7525 61.3784 179.1801 175.8198 -61.0494 56.7523 -179.4858 63.1427 -58.4755 -56.6142 -173.9857 64.3961 179.5235 58.9068 -60.4282 56.6545 -63.9622 176.7028 -35.1208 85.1383 -152.3804 -162.0873 -41.8283 80.653 78.0985 -161.6425 -39.1612 14.9642 136.8523 -103.7348 141.8746 -96.2372 23.1756 -98.9378 22.9504 142.3632 43.7012 -76.4238 167.504 -77.4664 162.4085 46.3364 163.6957 43.5707 -72.5014 42.8366 163.6948 -75.9069 -78.4143 42.4439 162.8422 159.6128 -79.5289 40.8693 48.5618 -73.0739 170.2298 162.2295 40.5938 -76.1025 -74.661 163.7033 47.007 -51.8266 -173.0554 69.9049 68.408 -52.8208 -169.8605 -175.8494 62.9218 -54.1179 -57.2303 -178.2669 64.3818 65.8308 -55.2058 -172.5571 -178.6819 60.2814 -57.0699 58.7197 179.7428 -62.8428 179.8736 -59.1033 58.311 -63.1397 57.8835 175.2978 -59.221 -179.7498 66.4006 177.6304 57.1016 -56.748 61.6076 -58.9212 -172.7707 -179.3116 57.8716 -59.5121 -59.3593 177.8239 60.4402 58.1735 -64.6433 177.973 57.9467 176.5325 -64.1093 179.7264 -61.6878 57.6704 -63.6364 54.9494 174.3076 -58.0391 64.0148 -176.6593 63.121 -174.8251 -55.4992 -178.9596 -56.9056 62.4203 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 276 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 46 46 46 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= 13530 NPrTT= 66892 LenC2= 11963 LenP2D= 37961. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.64D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00003 0.00168 0.00344 0.00449 0.00557 0.00639 0.00706 0.00746 0.00857 0.00927 0.01016 0.01460 0.01664 0.02112 0.02317 0.02685 0.03106 0.03243 0.03521 0.03746 0.03933 0.03991 0.04058 0.04226 0.04387 0.04421 0.04527 0.04708 0.04811 0.04883 0.04922 0.05002 0.05141 0.05300 0.05373 0.05469 0.05517 0.05583 0.05615 0.05694 0.05840 0.06016 0.06134 0.06309 0.06323 0.06719 0.07111 0.07791 0.08016 0.08031 0.08217 0.08335 0.08380 0.08421 0.08495 0.08545 0.08897 0.08967 0.09052 0.09438 0.09538 0.09586 0.09828 0.10510 0.10898 0.11583 0.11682 0.12021 0.12074 0.12512 0.13080 0.13312 0.14299 0.14863 0.15306 0.16341 0.16674 0.18503 0.18601 0.19132 0.20742 0.21325 0.21787 0.24721 0.25105 0.27091 0.27364 0.27822 0.28335 0.28452 0.28638 0.28926 0.29374 0.29649 0.29671 0.30090 0.32262 0.33037 0.33565 0.33671 0.33832 0.33906 0.33915 0.33924 0.33937 0.33969 0.33991 0.33998 0.34020 0.34028 0.34045 0.34049 0.34070 0.34091 0.34101 0.34113 0.34132 0.34143 0.34170 0.34219 0.34261 0.34263 0.34324 0.34473 0.34540 0.34731 0.34885 0.35234 0.35671 0.37730 0.39979 0.40269 RFO step: Lambda=-1.33927795D-08. 1 2 3 0.00192830 0.00000217 0.00000000 0.00000126 0.00000006 0.00000006 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 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 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2.78260 2.81078 2.80873 2.81012 2.95463 2.95069 2.92463 2.09599 2.92178 2.93065 2.09316 2.10766 2.09515 2.09141 2.11889 2.92275 2.09716 2.09526 2.92027 2.09403 2.09419 2.92106 2.09268 2.09642 2.09270 2.09870 2.91745 2.12372 2.09481 2.91309 2.09203 2.09205 2.11371 2.09364 2.90576 2.08829 2.11872 2.90359 2.11720 2.09184 2.08400 2.10087 2.10066 2.08392 1.90800 1.88680 2.01094 2.04223 1.97504 1.94464 1.91350 1.81195 2.00130 1.87101 2.01156 1.87601 1.88397 1.76698 1.97677 1.92373 1.94122 1.94252 1.90963 1.84459 1.94917 1.92349 1.92101 1.95549 1.87145 1.79114 1.93595 1.96494 1.96143 1.93071 1.88055 1.97342 1.89662 1.91462 1.89011 1.92793 1.85705 1.96839 1.88892 1.90570 1.90349 1.92539 1.86897 1.92990 1.91333 1.92188 1.93132 1.90291 1.86340 1.92651 1.91826 1.92018 1.92716 1.90675 1.86400 1.97834 1.94581 1.87998 1.89471 1.90174 1.85908 1.96733 1.89748 1.90449 1.89489 1.93247 1.86398 1.97329 1.95189 1.87242 1.91231 1.89058 1.85832 1.92253 1.91164 1.94170 1.89783 1.90508 1.88417 1.92376 1.94653 1.89936 1.90112 1.90972 1.88266 1.94587 1.84077 1.91303 1.94005 1.90827 1.91487 1.93977 1.91301 1.84151 1.91114 1.94210 1.91525 -1.00633 -3.11395 1.10899 1.00934 -1.10558 3.11652 0.23613 -1.85267 2.35230 2.55762 0.46882 -1.60939 -0.62398 -2.72228 1.45209 -2.92875 1.25613 -0.85268 2.99393 -1.14503 0.88860 -1.04249 1.10172 3.13535 -1.18026 0.98821 3.01973 2.93722 -1.17750 0.85402 3.10162 1.01501 -1.06660 -0.99894 -3.08555 1.11603 -3.07690 1.09225 -0.98258 1.00622 -1.10781 3.10054 -0.60210 1.47755 -2.65976 -2.81190 -0.73225 1.41362 1.38030 -2.82324 -0.67736 0.24111 2.34835 -1.85420 2.44444 -1.73150 0.34913 -1.73769 0.36955 2.45018 0.79720 -1.30187 2.95766 -1.30553 2.87859 0.85493 2.88096 0.78190 -1.24176 0.74862 2.82920 -1.35128 -1.35633 0.72425 2.82696 2.79259 -1.41001 0.69270 0.83253 -1.27488 2.97958 2.80889 0.70148 -1.32724 -1.32112 2.85466 0.82593 -0.94949 -3.08348 1.15459 1.15329 -0.98070 -3.02581 -3.10262 1.04657 -0.99854 -0.99515 -3.12498 1.11042 1.10391 -1.02592 -3.07370 -3.13119 1.02217 -1.02562 1.04421 -3.11440 -1.06937 -3.11555 -0.99097 1.05405 -1.07115 1.05343 3.09845 -1.01701 -3.11879 1.13754 3.09399 0.99220 -1.03465 1.07597 -1.02581 -3.05266 -2.95620 1.13704 -0.88350 -0.85293 -3.04288 1.21977 1.18805 -1.00189 -3.02243 1.01332 3.06179 -1.10477 3.10830 -1.12642 0.99020 -1.12338 0.92509 3.04172 -1.02321 1.09280 -3.07003 1.11771 -3.04946 -0.92911 -3.11126 -0.99524 1.12511 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.009006 0.001929 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.936628e-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 1 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 18 18 17 18 6 7 12 14 15 16 5 6 8 19 7 9 20 21 22 23 24 10 25 26 11 27 28 11 29 30 31 32 13 33 34 14 35 36 37 38 17 39 40 18 41 42 43 44 45 46 1.4723 1.4732 1.4934 1.4857 1.4725 1.4874 1.4863 1.4871 1.5635 1.5614 1.5476 1.1092 1.5461 1.5508 1.1077 1.1153 1.1087 1.1067 1.1213 1.5467 1.1098 1.1088 1.5454 1.1081 1.1082 1.5458 1.1074 1.1094 1.1074 1.1106 1.5439 1.1238 1.1085 1.5415 1.1071 1.1071 1.1185 1.1079 1.5377 1.1051 1.1212 1.5365 1.1204 1.107 1.1028 1.1117 1.1116 1.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 6 6 7 14 14 15 5 5 5 6 6 8 4 4 4 7 7 9 2 2 2 4 4 21 2 2 2 5 5 23 4 4 4 10 10 25 5 5 5 11 11 27 8 8 8 11 11 29 9 9 9 10 10 31 2 2 2 13 13 33 12 12 12 14 14 35 3 3 3 13 13 37 3 3 3 17 17 39 3 3 3 18 18 41 1 1 1 15 15 43 1 1 1 16 16 45 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 18 7 12 12 15 16 16 6 8 19 8 19 19 7 9 20 9 20 20 4 21 22 21 22 22 5 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 11 29 30 29 30 30 10 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 13 37 38 37 38 38 17 39 40 39 40 40 18 41 42 41 42 42 15 43 44 43 44 44 16 45 46 45 46 46 109.3142 108.1004 115.2166 117.0073 113.1628 111.4118 109.6319 103.8187 114.6654 107.2036 115.2578 107.4855 107.938 101.2395 113.2642 110.221 111.2238 111.2977 109.4124 105.6868 111.6808 110.2095 110.0587 112.0477 107.225 102.6215 110.9273 112.5832 112.3778 110.6193 107.7503 113.0689 108.6674 109.7016 108.2931 110.464 106.4002 112.7814 108.2288 109.1862 109.0604 110.3193 107.0825 110.5718 109.627 110.115 110.6578 109.0283 106.7663 110.3801 109.9083 110.0177 110.4205 109.2471 106.7996 113.3534 111.4816 107.718 108.5558 108.9647 106.5169 112.7228 108.715 109.1179 108.5609 110.7309 106.7989 113.0687 111.8282 107.2838 109.5722 108.3137 106.474 110.156 109.535 111.2476 108.7315 109.1513 107.9568 110.2291 111.5254 108.8258 108.9226 109.4201 107.8674 111.4932 105.4736 109.6075 111.1542 109.3373 109.7075 111.1372 109.6083 105.5152 109.5021 111.2749 109.7309 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 18 17 17 17 7 7 7 12 12 12 6 6 6 12 12 12 6 6 6 7 7 7 15 15 15 16 16 16 14 14 14 16 16 16 14 14 14 15 15 15 6 6 6 8 8 8 19 19 19 5 5 5 8 8 8 19 19 19 5 5 5 6 6 6 19 19 19 4 4 4 9 9 9 20 20 20 4 4 4 7 7 7 20 20 20 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 2 2 2 33 33 33 34 34 34 12 12 12 35 35 35 36 36 36 3 3 3 39 39 39 40 40 40 3 3 3 41 41 41 42 42 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 18 18 18 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 15 43 44 16 45 46 4 21 22 4 21 22 5 23 24 5 23 24 13 33 34 13 33 34 13 37 38 13 37 38 17 39 40 17 39 40 18 41 42 18 41 42 7 9 20 7 9 20 7 9 20 2 21 22 2 21 22 2 21 22 10 25 26 10 25 26 10 25 26 2 23 24 2 23 24 2 23 24 11 27 28 11 27 28 11 27 28 11 29 30 11 29 30 11 29 30 10 31 32 10 31 32 10 31 32 9 31 32 9 31 32 9 31 32 14 35 36 14 35 36 14 35 36 3 37 38 3 37 38 3 37 38 1 43 44 1 43 44 1 43 44 1 45 46 1 45 46 1 45 -57.6635 -178.4236 63.5385 57.8375 -63.3396 178.5717 13.5664 -106.1049 134.8222 146.566 26.8948 -92.1781 -35.7803 -156.0004 83.1653 -167.8227 71.9572 -48.8771 171.556 -65.5955 50.9216 -59.7278 63.1207 179.6378 -67.5473 56.7038 173.099 168.3766 -67.3723 49.0229 177.7322 58.1803 -61.0913 -57.2244 -176.7763 63.9521 -176.3037 62.574 -56.303 57.6484 -63.474 177.6491 -34.484 84.6721 -152.378 -161.1022 -41.946 81.0038 79.0985 -161.7454 -38.7955 13.7844 134.5182 -106.273 140.029 -99.2373 19.9716 -99.5954 21.1384 140.3472 45.6764 -74.5879 169.4657 -74.8058 164.9298 48.9834 165.0663 44.802 -71.1444 42.9015 162.1127 -77.4114 -77.707 41.5042 161.9801 160.0116 -80.7772 39.6987 47.6902 -73.0554 170.7095 160.9288 40.1832 -76.0519 -75.7054 163.549 47.3139 -54.4099 -176.6793 66.1421 66.0679 -56.2015 -173.3801 -177.7792 59.9514 -57.2273 -57.0151 -179.048 63.6228 63.2542 -58.7787 -176.1078 -179.4007 58.5665 -58.7627 59.835 -178.4345 -61.2628 -178.5014 -56.771 60.4007 -61.3632 60.3673 177.539 -58.2584 -178.6715 65.1998 177.2915 56.8783 -59.2504 61.6682 -58.7449 -174.8736 -169.2772 65.2479 -50.5186 -48.7756 -174.2505 69.9829 68.1647 -57.3102 -173.0767 58.0583 175.4341 -63.301 178.097 -64.5272 56.7377 -64.3623 53.0135 174.2784 -58.6331 62.6062 -175.9107 64.0303 -174.7303 -53.2473 -178.2744 -57.035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.17329999999987 AuxInfo=1/0/N:10,11,13,8,9,14,12,15,16,17,18,6,7,4,5,3,2,1/E:(1,2)(4,5)(8,9)(10,11)(12,13)(14,15)/rA:46ONNCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s2s5;s4;s5;s8;s9s10;s2;s12;s3s13;s3;s3;s1s15;s1s16;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.811996 0.000000 2.846382 4.343002 0.000000 8.839619 2.395729 6.622689 0.000000 7.759310 2.339424 5.874964 1.530439 0.000000 8.256361 1.470026 5.758483 1.535193 2.418556 0.000000 6.644735 1.466013 4.582756 2.357809 1.526748 2.373573 0.000000 10.010277 3.694754 7.862169 1.526238 2.578526 2.583832 3.766249 0.000000 7.539082 3.027919 5.921665 2.566629 1.537183 3.193989 2.542878 2.964015 0.000000 9.771016 4.113780 7.828000 2.553622 2.971963 3.289788 4.230692 1.524680 2.507701 0.000000 8.946215 4.175646 7.354210 2.956764 2.537618 3.846801 3.873410 2.515427 1.523174 1.524111 0.000000 6.535464 1.453534 3.828072 3.599983 3.660122 2.441860 2.433541 4.944743 4.442338 5.493324 5.628892 0.000000 5.120428 2.473698 2.453296 4.764593 4.379374 3.803486 2.922959 6.152677 4.971080 6.523217 6.357181 1.530252 0.000000 4.196874 2.998732 1.461385 5.339197 4.783752 4.358397 3.534493 6.544952 4.897243 6.562443 6.269722 2.551199 1.529762 0.000000 2.426368 4.633787 1.469669 6.669431 5.674200 6.103471 4.395635 7.969355 5.790322 7.983781 7.291456 4.308338 2.896043 2.412573 0.000000 2.425968 5.276743 1.469595 7.483284 6.690741 6.616358 5.590154 8.562072 6.415355 8.280766 7.744941 4.961823 3.766836 2.412577 2.408209 0.000000 1.428179 6.159055 2.451841 8.168929 7.111560 7.628942 5.867729 9.461821 7.160824 9.428704 8.646476 5.763496 4.286749 3.759225 1.526100 2.826916 0.000000 1.428053 6.644735 2.451297 8.830412 7.927661 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2.411631 0.000000 10.409327 3.742255 7.950434 1.547648 2.619053 2.625945 3.823269 0.000000 7.959278 3.035589 5.966903 2.600980 1.550833 3.228801 2.555718 2.998398 0.000000 9.993310 4.121287 7.749980 2.581322 3.015448 3.304212 4.269622 1.546655 2.537963 0.000000 9.276282 4.195676 7.329526 2.998833 2.578602 3.884854 3.915005 2.541983 1.545352 1.545767 0.000000 6.752452 1.472475 3.890039 3.720652 3.752072 2.504406 2.522337 5.052417 4.451179 5.506152 5.652358 0.000000 5.318024 2.520727 2.526972 4.911497 4.505588 3.876231 3.079328 6.261745 4.966307 6.506936 6.353873 1.543883 0.000000 4.316857 3.040015 1.487401 5.386263 4.826100 4.371863 3.660753 6.520450 4.791321 6.396160 6.121426 2.568767 1.541543 0.000000 2.488183 4.991600 1.486315 7.164583 6.196030 6.465051 4.962591 8.388114 6.112291 8.229700 7.572119 4.555638 3.091891 2.482069 0.000000 2.482628 5.394692 1.487050 7.597555 6.886265 6.643680 5.894584 8.548918 6.442573 8.095116 7.649761 4.996566 3.835898 2.457362 2.430147 0.000000 1.472306 6.511011 2.479632 8.702210 7.710998 7.978369 6.484307 9.915584 7.567256 9.705133 9.002187 5.972112 4.455898 3.829487 1.537665 2.861035 0.000000 1.473150 6.820735 2.480370 9.057947 8.270712 8.121125 7.214888 10.050823 7.835835 9.593955 9.069391 6.308864 4.993070 3.813272 2.866550 1.536499 2.402623 0.000000 9.964608 2.996061 7.396396 1.109153 2.168096 2.170040 2.761073 2.163978 3.505738 3.502368 3.906954 4.036410 5.274679 6.007680 7.665861 8.331001 9.192335 9.747177 0.000000 8.967457 3.338538 6.871043 2.206507 1.107651 3.398719 2.204881 3.053013 2.184912 3.582243 2.953558 4.612333 5.279128 5.697640 6.771626 7.714721 8.245451 9.028797 2.378929 0.000000 9.183109 2.169057 6.347913 2.208329 3.317197 1.115334 3.079443 3.210952 4.293409 4.165359 4.895672 2.607867 4.134019 4.900805 7.004036 7.249602 8.483511 8.683065 2.309787 4.094305 0.000000 8.695342 2.145537 5.986760 2.228684 3.124594 1.108702 3.257926 2.696379 3.422887 2.982795 3.810920 3.038275 4.326586 4.507352 6.783432 6.561521 8.260788 8.080728 3.031402 4.138124 1.790404 0.000000 6.366342 2.146302 4.226447 3.398398 2.217723 3.356062 1.106724 4.694383 2.704924 4.874269 4.228022 2.906919 2.885029 3.213104 4.079959 5.212791 5.576784 6.443890 3.826259 2.718406 4.081146 4.042668 0.000000 7.803441 2.178039 5.425885 2.791934 2.206533 2.898691 1.121261 4.304279 3.512647 5.044676 4.768569 2.772756 3.350273 4.296337 5.370132 6.597391 6.836203 7.826139 2.690719 2.447626 3.208328 3.922626 1.799640 0.000000 11.147549 4.560528 8.775253 2.174006 2.976581 3.545049 4.337145 1.109779 3.443952 2.168239 2.812833 5.883456 7.050908 7.380113 9.076665 9.418706 10.602257 10.893882 2.383722 3.002772 4.024601 3.773697 5.182398 4.660603 0.000000 11.032408 4.174508 8.445164 2.186672 3.556668 2.800919 4.541175 1.108758 3.992335 2.195584 3.509362 5.302506 6.655691 6.974270 9.021907 9.035898 10.546593 10.558111 2.571481 4.045433 3.080729 2.678120 5.490003 4.939244 1.776454 0.000000 7.244171 2.622924 5.163340 2.935136 2.169819 3.000545 2.627723 3.409757 1.108107 2.794856 2.175878 3.923564 4.360183 3.960293 5.510733 5.527515 6.956316 6.971701 3.949432 3.072640 4.108961 2.967420 2.672746 3.726382 4.116463 4.219009 0.000000 7.595244 3.714526 5.938661 3.541184 2.182386 4.188796 2.927438 4.001584 1.108199 3.504940 2.192166 5.013028 5.236054 4.968146 5.839984 6.381080 7.214556 7.657603 4.303745 2.432507 5.224536 4.460495 2.688792 3.807315 4.271604 5.041556 1.782541 0.000000 10.956479 5.207214 8.775897 3.529407 4.041613 4.288998 5.358475 2.183824 3.506698 1.107396 2.196247 6.565846 7.593843 7.437557 9.277056 9.034442 10.733601 10.528565 4.318235 4.463159 5.046470 3.871833 5.957229 6.093542 2.472769 2.529982 3.796346 4.359395 0.000000 9.459231 3.816885 7.164804 2.887373 3.371632 3.048851 4.312611 2.191572 2.779069 1.109365 2.176757 5.079071 6.059010 5.809049 7.813593 7.406373 9.259549 8.923641 3.917672 4.182506 3.938653 2.401804 4.866650 5.192144 3.091686 2.521054 2.576222 3.793332 1.779266 0.000000 9.198733 4.906795 7.485012 4.031283 3.531443 4.717057 4.713786 3.508128 2.186307 2.193230 1.107407 6.308196 6.862250 6.388248 7.746296 7.595009 9.094546 8.970836 4.988377 3.927250 5.770425 4.468214 4.842072 5.657165 3.804776 4.360696 2.503724 2.521708 2.523426 2.522368 0.000000 10.017819 4.891801 8.148800 3.338739 2.861532 4.537202 4.344787 2.786544 2.190082 2.180496 1.110575 6.362519 7.073608 6.968677 8.246057 8.546780 9.669932 9.927421 4.010691 2.808945 5.454647 4.631498 4.675298 5.023686 2.600130 3.808660 3.098173 2.526222 2.530109 3.092807 1.780631 0.000000 7.492108 2.154786 4.691812 3.912903 4.101142 2.846598 2.853202 5.330196 5.100672 6.055484 6.268793 1.123811 2.179633 3.523925 5.198716 5.924797 6.555911 7.136085 3.913774 4.789006 2.555943 3.594619 3.391873 2.649220 6.049455 5.503811 4.758604 5.659506 7.094190 5.756503 7.044311 6.850315 0.000000 7.045203 2.095356 4.129837 4.140570 4.445006 2.669270 3.440211 5.265226 4.979878 5.637373 6.007921 1.108523 2.173656 2.820274 5.087662 5.037144 6.419394 6.376955 4.541021 5.401386 2.637463 2.841643 3.862077 3.786343 6.210092 5.325065 4.302486 5.661767 6.627541 5.032983 6.590136 6.821650 1.788887 0.000000 5.367292 3.453303 2.686167 5.813464 5.539184 4.663855 4.088633 7.171752 6.060011 7.484518 7.422037 2.169330 1.107068 2.165274 3.343593 4.022060 4.446112 4.967258 6.082742 6.289237 4.714649 5.079500 3.939314 4.188338 7.979161 7.463334 5.430650 6.342352 8.557443 6.984730 7.930981 8.150467 2.471130 2.482431 0.000000 5.306337 2.817127 2.867427 4.979681 4.323464 4.243697 2.804919 6.418227 4.899420 6.730552 6.383489 2.174557 1.107056 2.193196 2.863600 4.272690 4.247482 5.288682 5.227474 4.904778 4.537366 4.880656 2.402855 2.875486 7.070598 6.939900 4.492981 4.988897 7.836915 6.446897 6.939277 6.967896 2.493131 3.084723 1.777524 0.000000 4.569863 2.756332 2.168112 4.846180 4.089833 4.074385 3.141861 5.885028 3.827549 5.612447 5.167236 2.862706 2.186945 1.118538 2.752719 2.805783 4.189124 4.225272 5.575811 4.949741 4.819493 4.191738 2.572688 3.978469 6.695584 6.465981 2.999032 3.923606 6.645132 5.097496 5.375045 6.005421 3.875790 3.257964 3.091903 2.516241 0.000000 4.837916 3.245340 2.102136 5.528434 5.228520 4.318990 4.220100 6.514780 5.111149 6.321500 6.265851 2.722098 2.162654 1.107893 3.409159 2.584934 4.580710 4.010957 6.221144 6.210385 4.796246 4.211157 3.985843 4.916353 7.474835 6.825332 4.150290 5.461371 7.303205 5.577386 6.479002 7.211574 3.746437 2.518510 2.545348 3.089621 1.783646 0.000000 3.428148 4.748687 2.128081 6.891265 5.948047 6.237154 4.582089 8.234634 6.133710 8.275264 7.653945 4.200766 2.730158 2.722286 1.105065 3.392221 2.162622 3.853645 7.244271 6.433006 6.662010 6.719602 3.755638 4.772094 8.864121 8.860412 5.659731 5.890716 9.358015 7.947457 7.975413 8.244035 4.634701 4.886293 2.912526 2.201660 3.071014 3.745407 0.000000 2.778572 4.924103 2.161924 6.870628 5.737049 6.370057 4.693343 8.002428 5.469446 7.722255 6.899893 4.823057 3.539564 2.778366 1.121155 2.736975 2.180032 3.308597 7.439087 6.248424 7.052887 6.673645 3.689346 5.221260 8.627586 8.735850 4.941898 5.048232 8.737715 7.382492 6.997037 7.526501 5.541936 5.431609 4.072412 3.200670 2.577320 3.734957 1.800581 0.000000 2.765102 5.363547 2.165431 7.354914 6.523925 6.571159 5.727669 8.189954 5.864665 7.580235 6.998512 5.272465 4.246070 2.762852 2.736921 1.120356 3.296429 2.175434 8.168586 7.320204 7.319900 6.445413 4.979873 6.547462 9.015868 8.761229 4.970903 5.705355 8.474589 6.935072 6.827949 7.881088 6.272196 5.390573 4.681157 4.573192 2.645979 2.963903 3.756326 2.565623 0.000000 3.431982 5.442291 2.121095 7.635617 7.129290 6.534766 6.195470 8.496852 6.677876 8.020641 7.768442 4.979034 4.037209 2.665412 3.388381 1.106958 3.853909 2.171916 8.406150 8.054458 7.083985 6.302869 5.678335 6.935391 9.444539 8.863999 5.669079 6.781490 8.915307 7.216440 7.700340 8.742685 5.944040 4.774807 4.132327 4.714243 3.135631 2.308477 4.226494 3.749669 1.800436 0.000000 2.061619 7.094128 3.443453 9.153114 8.036205 8.581409 6.849046 10.384253 7.907049 10.189588 9.357822 6.655087 5.156627 4.660993 2.191928 3.843095 1.102817 3.331066 9.592369 8.440404 9.110659 8.945891 5.867286 7.126512 10.983520 11.089994 7.419983 7.420899 11.215769 9.841959 9.451223 9.928081 7.165077 7.224365 5.214896 4.737177 4.868663 5.515898 2.544345 2.484904 4.080727 4.886059 0.000000 2.121830 6.840383 2.752893 9.136672 8.271989 8.287944 6.935557 10.412259 8.269709 10.307839 9.724561 6.074923 4.536771 4.124602 2.175420 3.276725 1.111727 2.678264 9.559072 8.836341 8.664246 8.588478 6.128696 7.181887 11.134190 10.963936 7.628469 8.014223 11.357137 9.820277 9.883994 10.415416 6.548799 6.446049 4.252224 4.412755 4.728087 4.772661 2.470222 3.098763 3.988460 4.075522 1.810807 0.000000 2.122487 7.140808 2.750369 9.482461 8.807542 8.426128 7.638512 10.541797 8.520409 10.197551 9.786039 6.412038 5.076170 4.105896 3.276397 2.176444 2.676755 1.111613 10.105332 9.588585 8.861914 8.407406 6.945425 8.151947 11.417068 10.972311 7.640268 8.423933 11.155418 9.492431 9.764776 10.659090 7.141921 6.399244 4.805552 5.444978 4.758150 4.209261 4.067239 3.994448 3.096753 2.485156 3.665119 2.469489 0.000000 2.062856 7.577441 3.445261 9.727738 8.940139 8.809244 8.004139 10.606478 8.345057 10.010012 9.470634 7.168282 5.940450 4.639461 3.850791 2.192379 3.331211 1.102767 10.489759 9.717985 9.428327 8.661537 7.231182 8.698013 11.463631 11.110650 7.446919 8.147733 10.880363 9.297900 9.249190 10.356317 8.059089 7.160735 5.966280 6.280676 4.923623 4.696612 4.888024 4.097429 2.483070 2.555775 4.112312 3.665515 1.810933 0.000000 0.8751836 0.1549186 0.1461245 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= 230 230 230 230 230 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 13530 NPrTT= 66892 LenC2= 11842 LenP2D= 37454. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.82D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 230 230 230 230 230 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -771.643391931961 -771.744300574558 -0.100908642597 -772.003244996330 -0.258944421772 -772.006073057727 -0.002828061397 -772.011205728210 -0.005132670483 -772.011330847400 -0.000125119190 -772.011349481235 -0.000018633836 -772.011713843709 -0.000364362473 -772.011714061313 -0.000000217605 -772.011714309124 -0.000000247811 -772.011714371195 -0.000000062070 -772.011714374979 -0.000000003784 -772.011714375101 -0.000000000122 -772.011714375141 -0.000000000040 -772.011714375124 0.000000000018 -772.011714375 15 7.692636641054e+02 -4.640747892148e+03 1.677230772330e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907503. IVT= 189034 IEndB= 189034 NGot= 4160749568 MDV= 3769497974 LenX= 3769497974 LenY= 3769441837 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.50833019e-01 -5.08522272e-01 -1.04722697e-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 8 7 7 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 -0.015410425 0.029207431 -0.007313280 -0.008084781 -0.002053723 0.001829185 -0.005004442 -0.008867367 0.000225215 0.009927388 -0.004955621 0.000436321 -0.002483929 0.006608003 -0.003395715 0.004397320 0.005081572 0.007890855 0.003690471 0.011739714 -0.000816648 0.004949520 -0.000318852 -0.002035191 -0.003021701 0.002077213 -0.001802244 0.003284466 0.001138408 0.002539550 -0.000570195 0.004197532 0.002577216 -0.012427441 0.002561647 0.010257448 0.006924624 -0.009169552 0.004912693 0.001475825 -0.011418430 -0.006683538 -0.016052495 -0.005218367 -0.005355504 -0.009325289 -0.007124759 -0.000585602 0.007711541 -0.001017660 -0.009553536 0.001289385 0.000400084 0.015865055 0.001174801 -0.002719753 -0.005369994 0.002258277 0.002788007 -0.006390950 -0.000295007 -0.010814135 -0.000091067 0.003870407 0.000697215 0.008557020 -0.007472132 0.002249359 -0.000243157 -0.001410725 -0.008276415 -0.012112507 0.005459135 0.001480511 -0.005389795 0.003644878 -0.006355502 0.003310762 -0.004090132 -0.005237125 0.004215119 -0.004396293 0.004598907 -0.004619460 0.006785476 0.001719959 0.003424740 -0.004637373 -0.000838284 0.006669158 -0.000454813 0.007134913 0.003170147 0.005359085 0.002274928 -0.006423613 0.004472169 -0.011470140 -0.009888012 0.001972717 -0.002783431 0.006822891 -0.005116578 -0.003710679 0.000721639 -0.001511256 0.005139343 -0.005359193 0.010921496 0.009294032 -0.000046343 -0.001008891 -0.001931280 0.006172535 0.005944937 -0.006630847 -0.000977306 0.007465030 0.012456793 -0.002528445 0.005383570 0.013261687 0.002340660 0.002052643 -0.004600836 0.005526256 -0.000980882 0.005541502 -0.004048197 -0.001781250 -0.011364353 0.000473235 -0.002247861 -0.010984235 0.001589055 -0.002631267 0.006212582 0.001502541 0.029207431 0.006578808 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -772.027894301077 -772.027941249154 -0.000046948077 -772.027891508301 0.000049740854 -772.027891240446 0.000000267854 -772.027892228992 -0.000000988545 -772.027892245780 -0.000000016788 -772.027892263079 -0.000000017299 -772.027892263149 -0.000000000070 -772.027892263184 -0.000000000035 -772.027892263172 0.000000000012 -772.027892263 10 7.679787411283e+02 -4.585187260591e+03 1.650305863303e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907503. IVT= 189034 IEndB= 189034 NGot= 4160749568 MDV= 3769497974 LenX= 3769497974 LenY= 3769441837 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 -18.751265 -13.985466 -13.975973 -9.932580 -9.932081 -9.914553 -9.914309 -9.914207 -9.909635 -9.909255 -9.908261 -9.896036 -9.894451 -9.888101 -9.887349 -9.884273 -9.883194 -9.878714 -0.924492 -0.838506 -0.830421 -0.744925 -0.701809 -0.691015 -0.677018 -0.668391 -0.628593 -0.621208 -0.582112 -0.577309 -0.547965 -0.526438 -0.524642 -0.497327 -0.493390 -0.469815 -0.442760 -0.436054 -0.424149 -0.413586 -0.410618 -0.404038 -0.399407 -0.396172 -0.387185 -0.378856 -0.365236 -0.362553 -0.356982 -0.351362 -0.341849 -0.339585 -0.324354 -0.317508 -0.314827 -0.308731 -0.308063 -0.302865 -0.300774 -0.296495 -0.288519 -0.279712 -0.278136 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0.908297 0.912970 0.936410 0.945383 0.959051 0.977936 0.981739 0.992911 0.999585 1.013583 1.020502 1.029881 1.042948 1.059488 1.060619 1.073581 1.082245 1.108743 1.109868 1.116215 1.127395 1.129434 1.135521 1.142007 1.149210 1.156687 1.171833 1.191411 1.192867 1.199826 1.210888 1.235650 1.244051 1.291744 1.309326 1.327765 1.343684 1.399589 1.408849 1.451443 1.497778 1.540290 1.555126 1.603400 1.715457 22.467023 22.474637 22.535664 22.560720 22.577501 22.596176 22.607923 22.629814 22.643032 22.658194 22.665719 22.681274 22.682731 22.698754 22.704930 31.549542 31.557557 41.530182 29.118361 22.049341 22.048910 15.958499 15.958454 15.958543 15.957332 15.957444 15.957938 15.958327 15.958306 15.958280 15.957973 15.956902 15.957989 15.958455 15.958337 15.957595 2.394284 1.652949 1.811484 1.365179 1.408517 1.498188 1.409938 1.506243 1.584909 1.484380 1.532874 1.572807 1.450999 1.344232 1.383210 1.353340 1.289009 1.212905 1.116442 1.094749 0.973681 1.372329 1.074716 1.240217 1.117056 1.073485 1.023328 1.119006 1.188641 1.277616 1.210817 1.134164 1.326183 1.243156 1.362582 1.256165 1.303833 1.212282 1.213639 1.254290 1.312736 1.205721 1.337866 1.314403 1.314220 1.232303 1.350771 2.007556 1.327131 2.230820 1.650404 1.674628 1.903259 1.121705 1.118543 1.201800 1.085714 1.117658 1.223578 1.161239 1.282109 1.161199 1.256011 1.181779 1.132838 1.300167 1.411380 1.319220 1.376795 1.062652 1.224698 1.241656 1.249927 1.352169 1.239240 1.425800 1.443247 1.258201 1.387411 1.410217 1.282805 1.306354 1.319545 1.288602 1.429215 1.402483 1.300024 1.351381 1.276139 1.523703 1.337109 1.515759 1.395811 1.386281 1.363311 1.344804 1.452271 1.253162 1.409425 1.379355 1.571284 1.291806 1.514407 1.424502 1.509094 1.604683 1.641030 1.839046 2.012794 1.284738 1.693199 1.586189 1.771728 1.866148 1.819886 1.815577 2.199044 2.009369 1.711637 2.123118 2.122881 1.865304 2.446276 2.272345 2.268124 2.794143 2.077214 2.167900 2.386977 2.179942 2.242413 2.288669 1.847241 2.105221 2.080671 2.104954 2.224879 2.022699 2.111040 1.916878 1.892534 1.998480 1.859253 1.868508 2.198654 1.909411 2.113701 2.347595 2.429405 2.502626 2.655944 2.753421 2.870946 2.834053 2.942927 2.868851 2.836708 2.888710 2.942615 2.833653 2.963427 2.897700 2.903914 3.006084 2.970148 2.942838 2.929511 2.866006 2.889656 2.842036 2.746317 2.894923 2.622044 2.692155 2.631887 2.637912 2.663599 2.700860 2.722142 2.703724 2.685187 2.744960 2.675964 2.729975 2.770474 2.712035 2.815845 2.701097 2.797040 2.789590 2.745683 2.858762 2.961579 2.958991 2.941665 2.965347 3.045641 3.830273 3.887117 5.165049 57.408418 57.412481 57.408646 57.412069 57.407954 57.403786 57.392898 57.397935 57.406261 57.391273 57.397543 57.380187 57.371952 57.387526 57.373854 80.072283 80.073153 105.847454 7.679787411283D+02 PT5299.100S 2017-05-18T09:59:20.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O N N 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 -0.224578 -0.045809 -0.053806 -0.081045 -0.178626 -0.484623 -0.448714 -0.476719 -0.447792 -0.408096 -0.397450 -0.400650 -0.466761 -0.363730 -0.344956 -0.361793 -0.347778 -0.334710 0.223521 0.234375 0.203139 0.233189 0.223228 0.194042 0.199528 0.204100 0.232422 0.201286 0.206809 0.203197 0.203111 0.191098 0.192057 0.209302 0.226579 0.230547 0.218540 0.211677 0.209104 0.191795 0.193057 0.214909 0.214396 0.193882 0.194105 0.214641 0.00000 -9.91455 -9.91431 -9.91421 -9.90964 -9.90926 -9.90826 -9.89604 -9.89445 -9.88810 -9.88735 -9.88427 -9.88319 -9.87871 -0.92449 -0.83851 -0.83042 -0.74492 -0.70181 -0.69102 -0.67702 -0.66839 -0.62859 -0.62121 -0.58211 -0.57731 -0.54797 -0.52644 -0.52464 -0.49733 -0.49339 -0.46982 -0.44276 -0.43605 -0.42415 -0.41359 -0.41062 -0.40404 -0.39941 -0.39617 -0.38718 -0.37886 -0.36524 -0.36255 -0.35698 -0.35136 -0.34185 -0.33959 -0.32435 -0.31751 -0.31483 -0.30873 -0.30806 -0.30286 -0.30077 -0.29650 -0.28852 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|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 1.13243 0.85935 0.94998 0.90134 1.29277 1.16666 0.94114 0.46757 0.38366 0.15274 1.15936 0.83094 0.82733 0.73697 0.93937 1.07529 1.00741 0.11101 0.22994 0.16995 1.15943 0.83084 0.83202 0.76437 0.97133 1.13400 0.89474 0.15977 0.30555 0.03586 1.17434 0.81408 0.72071 0.58916 0.87162 0.86838 0.86972 0.02328 0.09294 0.05649 1.17435 0.81405 0.72246 0.59633 0.85301 0.86487 0.89140 0.02924 0.03127 0.19202 1.17436 0.81420 0.73026 0.64582 0.78902 0.91922 0.91343 0.05691 0.21376 0.19136 1.17436 0.81416 0.73031 0.65378 0.90912 0.89238 0.82099 0.14165 0.18228 0.09840 1.17430 0.81421 0.72200 0.65285 0.88174 0.88250 0.89059 0.16550 0.11902 0.15870 1.17429 0.81421 0.72186 0.63847 0.88204 0.87393 0.90320 0.14594 0.11261 0.16807 1.17430 0.81427 0.72302 0.62636 0.90781 0.86230 0.88297 0.17073 0.08451 0.14923 1.17430 0.81425 0.72285 0.62839 0.87669 0.88776 0.88827 0.10885 0.14791 0.13386 1.17434 0.81420 0.73144 0.63259 0.84479 0.84510 0.93591 0.06787 0.12990 0.19940 1.17428 0.81417 0.72289 0.63787 0.87666 0.88861 0.90030 0.10105 0.15512 0.17562 1.17435 0.81418 0.73352 0.62230 0.79138 0.91209 0.91994 0.03589 0.16490 0.15249 1.17432 0.81420 0.73306 0.61124 0.89052 0.92074 0.82718 0.07684 0.18130 0.10376 1.17433 0.81418 0.73363 0.60459 0.88170 0.88574 0.86688 0.06594 0.17514 0.14189 1.17441 0.81414 0.74399 0.61653 0.87708 0.87419 0.83447 0.10285 0.16010 0.12821 1.17441 0.81414 0.74400 0.61499 0.89533 0.93516 0.75509 0.11472 0.18659 0.08530 0.51972 0.26541 0.51818 0.25665 0.51629 0.28796 0.51771 0.26047 0.51735 0.26938 0.51282 0.29953 0.51416 0.29045 0.51431 0.28745 0.51141 0.26140 0.51595 0.28777 0.51517 0.28435 0.51400 0.29037 0.51505 0.28803 0.51368 0.30231 0.51197 0.30245 0.51632 0.27806 0.51067 0.26962 0.51763 0.26752 0.51041 0.28560 0.51586 0.28557 0.51566 0.27480 0.50872 0.30592 0.50913 0.30199 0.51393 0.27686 0.51605 0.27197 0.51207 0.29739 0.51215 0.29658 0.51606 0.27241 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 O N N 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 -0.247621 -0.087575 -0.087911 -0.080719 -0.169007 -0.448334 -0.417430 -0.461403 -0.434622 -0.395493 -0.383127 -0.375548 -0.446570 -0.321045 -0.333146 -0.344037 -0.325985 -0.319734 0.214870 0.225169 0.195749 0.221822 0.213275 0.187642 0.195385 0.198236 0.227190 0.196288 0.200478 0.195635 0.196926 0.184011 0.185583 0.205619 0.219714 0.214847 0.203990 0.198568 0.209534 0.185365 0.188874 0.209216 0.211975 0.190547 0.191270 0.211530 0.00000 9.72623966e-01 -5.09028265e-01 -8.61658207e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4722 -1.2938 -0.2190 2.7988 -123.8410 -114.8169 -106.1074 5.3863 -2.6389 1.0277 -8.9192 0.1048 8.8144 5.3863 -2.6389 1.0277 102.1051 -7.1723 1.2994 17.3714 -43.7578 7.8938 -24.6761 3.0029 2.2775 -7.5831 -8900.4099 -1215.3206 -693.9551 297.0204 -88.2596 36.1107 -45.9977 -4.5680 -54.8900 -1685.9283 -1374.5428 -311.3344 21.1880 -8.1608 -15.3717 0 -772.0278923 2.741E-9 7.146E-6 -6.6312225,0.0779516,6.5532709,4.0045832,-1.9619612,0.7640692 C01 [X(C15H28N2O1)] 0.972624 -0.5090283 -0.0861658 @ 0.000004271 -0.000023338 0.000010500 -0.000000083 -0.000009662 -0.000000798 0.000002877 -0.000000122 0.000000008 0.000014417 0.000011194 -0.000002456 0.000007309 0.000004907 -0.000000721 -0.000006662 0.000003110 -0.000005037 0.000001666 0.000019229 0.000007133 0.000001989 0.000010823 -0.000005701 -0.000003325 -0.000000244 -0.000000455 -0.000010349 0.000000046 -0.000009811 -0.000000226 0.000000145 -0.000001094 -0.000002506 0.000009761 -0.000013355 0.000003474 -0.000012237 0.000004023 0.000003333 -0.000006048 -0.000006501 -0.000010117 -0.000013916 0.000009174 0.000002864 -0.000020739 0.000005885 -0.000008413 0.000009519 0.000008536 -0.000003550 0.000007390 -0.000013922 -0.000004699 0.000006267 -0.000009766 -0.000001284 0.000007594 -0.000005126 -0.000003232 -0.000002475 0.000000860 0.000004868 0.000009559 -0.000002036 -0.000005334 -0.000001305 0.000003411 -0.000001408 0.000000050 -0.000011335 -0.000000562 0.000004533 -0.000002328 0.000000218 0.000001411 0.000001281 -0.000003547 -0.000001054 0.000003005 -0.000001803 0.000008364 0.000001830 0.000003094 0.000007777 -0.000002515 -0.000001334 0.000000794 0.000005959 -0.000004187 0.000003500 0.000006830 -0.000000323 0.000008498 -0.000003700 0.000002341 -0.000014313 -0.000008552 -0.000002723 0.000003643 -0.000001434 0.000004414 -0.000008502 -0.000001261 0.000001394 0.000008388 -0.000000990 0.000006971 -0.000001326 0.000002007 -0.000001409 0.000003380 0.000010394 0.000008761 -0.000005530 0.000003883 0.000001912 0.000014458 -0.000005094 0.000009311 0.000005027 0.000007534 -0.000000156 -0.000009169 0.000001062 -0.000000744 0.000001662 0.000008541 -0.000005917 -0.000015008 0.000004012 -0.000003023 -0.000021051 0.000003655 0.000001435 -0.000004991 0.000004463 224.17329999999987 AuxInfo=1/0/N:10,11,13,8,9,14,12,15,16,17,18,6,7,4,5,3,2,1/E:(1,2)(4,5)(8,9)(10,11)(12,13)(14,15)/rA:46ONNCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s2s5;s4;s5;s8;s9s10;s2;s12;s3s13;s3;s3;s1s15;s1s16;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000052654 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C15H28N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.17329999999987 0 1 AuxInfo=1/0/N:10,11,13,8,9,14,12,15,16,17,18,6,7,4,5,3,2,1/E:(1,2)(4,5)(8,9)(10,11)(12,13)(14,15)/rA:46ONNCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s2s5;s4;s5;s8;s9s10;s2;s12;s3s13;s3;s3;s1s15;s1s16;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9848.inp" -scrdir="/scratch/" chk=000052654-Freq.chk nprocshared=8 mem=31GB #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 000052654 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 16 14 14 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 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 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 2 2 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 (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| 0.000386 0.000095 0.068537 0.025574 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.439914e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1394.8747771171 236 544 236 70 70 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 46 46 46 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 0 224.17329999999987 AuxInfo=1/0/N:10,11,13,8,9,14,12,15,16,17,18,6,7,4,5,3,2,1/E:(1,2)(4,5)(8,9)(10,11)(12,13)(14,15)/rA:46ONNCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s2s5;s4;s5;s8;s9s10;s2;s12;s3s13;s3;s3;s1s15;s1s16;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.181378 0.000000 2.916374 4.477239 0.000000 9.341346 2.435001 6.805779 0.000000 8.357367 2.366769 6.096745 1.563518 0.000000 8.585111 1.493374 5.849379 1.561447 2.459460 0.000000 7.280209 1.485664 4.888866 2.403643 1.546140 2.411631 0.000000 10.409327 3.742255 7.950434 1.547648 2.619052 2.625944 3.823269 0.000000 7.959278 3.035589 5.966903 2.600980 1.550834 3.228801 2.555719 2.998398 0.000000 9.993311 4.121287 7.749980 2.581322 3.015448 3.304212 4.269623 1.546655 2.537963 0.000000 9.276282 4.195676 7.329526 2.998833 2.578601 3.884854 3.915006 2.541983 1.545351 1.545766 0.000000 6.752451 1.472476 3.890039 3.720652 3.752072 2.504406 2.522336 5.052417 4.451180 5.506153 5.652357 0.000000 5.318024 2.520726 2.526973 4.911496 4.505588 3.876230 3.079327 6.261744 4.966307 6.506936 6.353872 1.543882 0.000000 4.316857 3.040015 1.487402 5.386263 4.826100 4.371863 3.660753 6.520449 4.791321 6.396160 6.121425 2.568766 1.541543 0.000000 2.488183 4.991600 1.486314 7.164583 6.196031 6.465050 4.962591 8.388114 6.112291 8.229700 7.572118 4.555637 3.091891 2.482069 0.000000 2.482628 5.394693 1.487050 7.597555 6.886265 6.643680 5.894584 8.548918 6.442573 8.095117 7.649760 4.996566 3.835898 2.457362 2.430147 0.000000 1.472307 6.511011 2.479632 8.702210 7.710999 7.978370 6.484307 9.915584 7.567256 9.705133 9.002187 5.972112 4.455899 3.829488 1.537666 2.861035 0.000000 1.473150 6.820736 2.480369 9.057946 8.270712 8.121125 7.214887 10.050822 7.835835 9.593955 9.069390 6.308864 4.993071 3.813272 2.866550 1.536499 2.402623 0.000000 9.964608 2.996062 7.396397 1.109154 2.168096 2.170040 2.761074 2.163978 3.505739 3.502369 3.906955 4.036410 5.274679 6.007681 7.665861 8.331001 9.192336 9.747178 0.000000 8.967458 3.338538 6.871043 2.206507 1.107652 3.398719 2.204882 3.053013 2.184913 3.582243 2.953558 4.612333 5.279128 5.697640 6.771626 7.714722 8.245452 9.028797 2.378929 0.000000 9.183108 2.169057 6.347913 2.208330 3.317197 1.115334 3.079443 3.210952 4.293410 4.165359 4.895672 2.607867 4.134018 4.900804 7.004036 7.249602 8.483511 8.683065 2.309788 4.094306 0.000000 8.695342 2.145538 5.986760 2.228683 3.124594 1.108702 3.257927 2.696378 3.422888 2.982796 3.810920 3.038275 4.326585 4.507352 6.783432 6.561521 8.260789 8.080728 3.031402 4.138124 1.790404 0.000000 6.366342 2.146301 4.226447 3.398398 2.217723 3.356062 1.106724 4.694382 2.704924 4.874269 4.228022 2.906918 2.885028 3.213103 4.079959 5.212791 5.576784 6.443889 3.826259 2.718407 4.081146 4.042668 0.000000 7.803441 2.178039 5.425885 2.791934 2.206534 2.898692 1.121261 4.304279 3.512648 5.044677 4.768569 2.772756 3.350273 4.296337 5.370131 6.597391 6.836203 7.826138 2.690719 2.447626 3.208328 3.922626 1.799640 0.000000 11.147549 4.560527 8.775252 2.174006 2.976580 3.545048 4.337145 1.109779 3.443952 2.168238 2.812833 5.883456 7.050907 7.380112 9.076665 9.418706 10.602257 10.893882 2.383721 3.002771 4.024601 3.773696 5.182398 4.660603 0.000000 11.032408 4.174507 8.445164 2.186672 3.556668 2.800919 4.541176 1.108758 3.992335 2.195584 3.509362 5.302506 6.655691 6.974269 9.021907 9.035898 10.546593 10.558111 2.571481 4.045433 3.080729 2.678119 5.490003 4.939244 1.776454 0.000000 7.244171 2.622925 5.163340 2.935136 2.169819 3.000545 2.627724 3.409758 1.108107 2.794856 2.175877 3.923564 4.360183 3.960292 5.510732 5.527515 6.956316 6.971701 3.949433 3.072641 4.108962 2.967420 2.672745 3.726383 4.116462 4.219009 0.000000 7.595243 3.714526 5.938661 3.541184 2.182387 4.188797 2.927439 4.001585 1.108200 3.504941 2.192167 5.013028 5.236055 4.968146 5.839984 6.381080 7.214556 7.657602 4.303746 2.432508 5.224537 4.460496 2.688792 3.807316 4.271605 5.041557 1.782542 0.000000 10.956478 5.207214 8.775897 3.529407 4.041613 4.288998 5.358476 2.183824 3.506697 1.107396 2.196247 6.565847 7.593843 7.437556 9.277056 9.034442 10.733601 10.528565 4.318236 4.463159 5.046471 3.871833 5.957228 6.093542 2.472768 2.529982 3.796346 4.359395 0.000000 9.459231 3.816885 7.164804 2.887374 3.371632 3.048851 4.312611 2.191572 2.779069 1.109366 2.176757 5.079072 6.059009 5.809049 7.813593 7.406373 9.259549 8.923640 3.917673 4.182507 3.938654 2.401804 4.866650 5.192144 3.091686 2.521054 2.576223 3.793332 1.779267 0.000000 9.198733 4.906795 7.485013 4.031283 3.531443 4.717057 4.713787 3.508128 2.186306 2.193230 1.107407 6.308196 6.862250 6.388248 7.746297 7.595010 9.094547 8.970836 4.988377 3.927250 5.770426 4.468214 4.842073 5.657166 3.804776 4.360696 2.503725 2.521709 2.523425 2.522368 0.000000 10.017819 4.891802 8.148801 3.338740 2.861532 4.537202 4.344787 2.786545 2.190082 2.180496 1.110576 6.362520 7.073608 6.968677 8.246057 8.546781 9.669933 9.927421 4.010692 2.808946 5.454648 4.631498 4.675299 5.023687 2.600131 3.808661 3.098174 2.526223 2.530109 3.092808 1.780631 0.000000 7.492108 2.154786 4.691813 3.912903 4.101142 2.846598 2.853201 5.330195 5.100672 6.055483 6.268792 1.123811 2.179632 3.523925 5.198716 5.924797 6.555911 7.136086 3.913773 4.789006 2.555942 3.594619 3.391873 2.649220 6.049453 5.503810 4.758604 5.659506 7.094189 5.756503 7.044311 6.850315 0.000000 7.045202 2.095356 4.129837 4.140570 4.445006 2.669271 3.440211 5.265225 4.979878 5.637374 6.007921 1.108524 2.173655 2.820274 5.087661 5.037144 6.419394 6.376955 4.541021 5.401387 2.637463 2.841644 3.862077 3.786344 6.210092 5.325065 4.302486 5.661767 6.627541 5.032983 6.590137 6.821651 1.788887 0.000000 5.367292 3.453303 2.686168 5.813463 5.539184 4.663855 4.088632 7.171751 6.060011 7.484518 7.422037 2.169330 1.107067 2.165274 3.343593 4.022060 4.446113 4.967258 6.082742 6.289236 4.714649 5.079500 3.939313 4.188337 7.979160 7.463334 5.430650 6.342352 8.557443 6.984729 7.930981 8.150467 2.471130 2.482431 0.000000 5.306336 2.817127 2.867427 4.979681 4.323464 4.243697 2.804919 6.418227 4.899420 6.730552 6.383489 2.174556 1.107056 2.193195 2.863599 4.272690 4.247482 5.288681 5.227474 4.904779 4.537366 4.880656 2.402855 2.875487 7.070598 6.939900 4.492981 4.988897 7.836915 6.446897 6.939277 6.967896 2.493131 3.084723 1.777523 0.000000 4.569863 2.756332 2.168113 4.846179 4.089833 4.074384 3.141861 5.885027 3.827549 5.612447 5.167236 2.862706 2.186945 1.118538 2.752718 2.805783 4.189125 4.225272 5.575812 4.949742 4.819492 4.191738 2.572688 3.978469 6.695584 6.465980 2.999032 3.923606 6.645132 5.097495 5.375045 6.005421 3.875789 3.257964 3.091903 2.516240 0.000000 4.837916 3.245341 2.102136 5.528434 5.228520 4.318990 4.220100 6.514779 5.111149 6.321500 6.265850 2.722099 2.162653 1.107892 3.409159 2.584934 4.580710 4.010957 6.221145 6.210385 4.796246 4.211158 3.985842 4.916353 7.474835 6.825332 4.150290 5.461371 7.303205 5.577386 6.479003 7.211575 3.746437 2.518510 2.545348 3.089620 1.783645 0.000000 3.428149 4.748687 2.128082 6.891265 5.948048 6.237154 4.582088 8.234634 6.133710 8.275264 7.653945 4.200766 2.730159 2.722287 1.105064 3.392222 2.162622 3.853645 7.244272 6.433006 6.662010 6.719603 3.755637 4.772093 8.864120 8.860411 5.659731 5.890716 9.358015 7.947457 7.975413 8.244035 4.634702 4.886294 2.912526 2.201660 3.071014 3.745406 0.000000 2.778572 4.924104 2.161924 6.870628 5.737049 6.370057 4.693343 8.002428 5.469446 7.722255 6.899892 4.823057 3.539565 2.778366 1.121156 2.736975 2.180033 3.308597 7.439088 6.248424 7.052887 6.673645 3.689346 5.221260 8.627586 8.735850 4.941898 5.048231 8.737715 7.382492 6.997037 7.526501 5.541936 5.431609 4.072412 3.200670 2.577320 3.734957 1.800581 0.000000 2.765102 5.363548 2.165430 7.354914 6.523926 6.571160 5.727669 8.189954 5.864665 7.580235 6.998512 5.272465 4.246070 2.762851 2.736921 1.120355 3.296429 2.175433 8.168587 7.320205 7.319900 6.445413 4.979873 6.547463 9.015868 8.761229 4.970903 5.705355 8.474590 6.935073 6.827950 7.881088 6.272196 5.390573 4.681156 4.573192 2.645979 2.963902 3.756326 2.565623 0.000000 3.431982 5.442291 2.121095 7.635617 7.129290 6.534765 6.195470 8.496852 6.677875 8.020641 7.768441 4.979033 4.037209 2.665411 3.388381 1.106959 3.853910 2.171916 8.406151 8.054458 7.083984 6.302869 5.678334 6.935390 9.444538 8.863998 5.669078 6.781490 8.915306 7.216439 7.700340 8.742685 5.944040 4.774806 4.132327 4.714243 3.135631 2.308477 4.226494 3.749670 1.800436 0.000000 2.061619 7.094128 3.443453 9.153114 8.036205 8.581409 6.849046 10.384253 7.907050 10.189588 9.357822 6.655087 5.156627 4.660994 2.191929 3.843094 1.102817 3.331065 9.592370 8.440405 9.110659 8.945892 5.867286 7.126512 10.983520 11.089994 7.419983 7.420899 11.215769 9.841959 9.451224 9.928081 7.165078 7.224365 5.214897 4.737177 4.868664 5.515898 2.544345 2.484904 4.080726 4.886059 0.000000 2.121830 6.840383 2.752892 9.136672 8.271990 8.287943 6.935556 10.412258 8.269709 10.307839 9.724560 6.074923 4.536771 4.124602 2.175420 3.276724 1.111726 2.678263 9.559072 8.836341 8.664246 8.588478 6.128696 7.181887 11.134189 10.963936 7.628468 8.014222 11.357137 9.820276 9.883995 10.415417 6.548799 6.446049 4.252224 4.412755 4.728087 4.772660 2.470223 3.098763 3.988458 4.075522 1.810807 0.000000 2.122487 7.140808 2.750369 9.482461 8.807542 8.426128 7.638512 10.541797 8.520409 10.197551 9.786038 6.412037 5.076170 4.105896 3.276397 2.176444 2.676755 1.111613 10.105333 9.588585 8.861914 8.407407 6.945425 8.151947 11.417068 10.972310 7.640268 8.423932 11.155418 9.492431 9.764777 10.659090 7.141921 6.399244 4.805553 5.444977 4.758150 4.209260 4.067240 3.994448 3.096752 2.485156 3.665119 2.469489 0.000000 2.062856 7.577441 3.445261 9.727738 8.940140 8.809244 8.004139 10.606478 8.345057 10.010013 9.470634 7.168282 5.940451 4.639461 3.850792 2.192380 3.331212 1.102767 10.489760 9.717986 9.428327 8.661538 7.231182 8.698013 11.463631 11.110650 7.446919 8.147733 10.880363 9.297900 9.249191 10.356318 8.059089 7.160735 5.966280 6.280677 4.923624 4.696612 4.888024 4.097430 2.483070 2.555776 4.112312 3.665515 1.810933 0.000000 C15H28N2O 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 0 224.17329999999987 AuxInfo=1/0/N:10,11,13,8,9,14,12,15,16,17,18,6,7,4,5,3,2,1/E:(1,2)(4,5)(8,9)(10,11)(12,13)(14,15)/rA:46ONNCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s2s5;s4;s5;s8;s9s10;s2;s12;s3s13;s3;s3;s1s15;s1s16;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8751836 0.1549186 0.1461245 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= 13530 NPrTT= 66892 LenC2= 11842 LenP2D= 37454. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.82D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 230 230 230 230 230 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -771.692234484679 -771.782837788949 -0.090603304270 -772.019853161368 -0.237015372419 -772.021433919916 -0.001580758547 -772.027552913233 -0.006118993318 -772.027728121705 -0.000175208472 -772.027750000203 -0.000021878498 -772.027757249663 -0.000007249460 -772.027757490022 -0.000000240359 -772.027757730823 -0.000000240801 -772.027757809595 -0.000000078773 -772.027757814794 -0.000000005199 -772.027757815230 -0.000000000436 -772.027757815264 -0.000000000034 -772.027757815250 0.000000000014 -772.027757815 15 7.679794399642e+02 -4.585188287586e+03 1.650306312690e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907903. IVT= 189434 IEndB= 189434 NGot= 4160749568 MDV= 3769497574 LenX= 3769497574 LenY= 3769441437 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= 27966 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 4160748868 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397731790. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.16D-14 1.00D-09 XBig12= 1.49D+02 1.74D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 1.16D+01 3.04D-01. 138 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 3.75D-02 2.11D-02. 138 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 8.03D-06 2.53D-04. 57 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 3.36D-10 1.57D-06. 4 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 1.54D-14 1.36D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 613 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.014 -0.700 160.487 3.947 -1.378 155.218 268.075 1.923 260.882 2.360 -0.189 270.782 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2717.100S 2017-05-18T10:05:15.000+02:00 -18.75125 -13.98545 -13.97598 -9.93257 -9.93207 -9.91455 -9.91430 -9.91419 -9.90963 -9.90925 -9.90825 -9.89601 -9.89443 -9.88810 -9.88734 -9.88427 -9.88319 -9.87872 -0.92448 -0.83850 -0.83041 -0.74492 -0.70181 -0.69101 -0.67702 -0.66839 -0.62859 -0.62121 -0.58211 -0.57730 -0.54796 -0.52644 -0.52464 -0.49732 -0.49338 -0.46981 -0.44275 -0.43605 -0.42414 -0.41358 -0.41061 -0.40403 -0.39940 -0.39617 -0.38718 -0.37885 -0.36523 -0.36255 -0.35698 -0.35136 -0.34185 -0.33958 -0.32435 -0.31751 -0.31483 -0.30873 -0.30806 -0.30286 -0.30077 -0.29649 -0.28852 -0.27971 -0.27813 -0.26264 -0.25036 -0.24898 -0.24705 -0.19558 -0.16363 -0.14828 0.05825 0.07131 0.07984 0.08454 0.09093 0.09560 0.10336 0.10571 0.11104 0.11180 0.11762 0.12299 0.12535 0.13036 0.13311 0.14064 0.14499 0.14614 0.15077 0.15264 0.15986 0.16281 0.16757 0.17087 0.17361 0.17700 0.17977 0.18421 0.18974 0.19100 0.19409 0.19729 0.19808 0.20202 0.20884 0.21194 0.21443 0.21872 0.22136 0.22617 0.23260 0.23487 0.24351 0.25069 0.25306 0.25774 0.26810 0.27027 0.27509 0.28897 0.30374 0.30785 0.31554 0.31835 0.32495 0.32882 0.33420 0.34139 0.34751 0.35236 0.36034 0.37128 0.37463 0.37638 0.38172 0.38647 0.39679 0.40506 0.40736 0.42184 0.42688 0.43479 0.43940 0.44770 0.45884 0.46565 0.46995 0.47141 0.48720 0.48799 0.50226 0.50993 0.51357 0.52306 0.53498 0.55089 0.56656 0.60684 0.62337 0.65355 0.65899 0.68493 0.72413 0.75147 0.76080 0.76874 0.81928 0.82753 0.85126 0.85632 0.87431 0.88051 0.89691 0.90831 0.91299 0.93642 0.94539 0.95907 0.97794 0.98175 0.99292 0.99959 1.01359 1.02050 1.02988 1.04295 1.05950 1.06062 1.07359 1.08225 1.10875 1.10987 1.11622 1.12740 1.12944 1.13552 1.14202 1.14921 1.15670 1.17184 1.19141 1.19287 1.19983 1.21089 1.23566 1.24405 1.29176 1.30933 1.32777 1.34369 1.39959 1.40886 1.45145 1.49777 1.54029 1.55514 1.60341 1.71547 22.46703 22.47465 22.53567 22.56073 22.57751 22.59618 22.60793 22.62982 22.64304 22.65820 22.66573 22.68128 22.68274 22.69876 22.70495 31.54955 31.55756 41.53020 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 O N N 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 -0.247642 -0.087471 -0.087916 -0.080264 -0.168677 -0.448558 -0.417513 -0.461305 -0.435127 -0.395810 -0.382720 -0.375742 -0.446320 -0.321136 -0.333132 -0.343884 -0.325887 -0.319767 0.214730 0.225069 0.195754 0.221829 0.213284 0.187653 0.195366 0.198179 0.227313 0.196328 0.200476 0.195696 0.196865 0.183930 0.185599 0.205649 0.219675 0.214794 0.204015 0.198563 0.209509 0.185353 0.188837 0.209148 0.211946 0.190522 0.191258 0.211531 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 O N N C C C C C C C C C C C C C C C -0.247642 -0.087471 -0.087916 0.134466 0.056392 -0.030975 -0.016576 -0.067760 -0.011486 0.000363 -0.001926 0.015506 -0.011851 0.081442 0.061730 0.054102 0.076581 0.083022 0.00000 -9.77813868e-01 -5.06555929e-01 -1.01494362e-02 2.00014331e+02 -7.00422737e-01 1.60486994e+02 3.94729285e+00 -1.37835609e+00 1.55218047e+02 -20.9692 -13.3445 -8.0331 0.0006 0.0007 0.0009 7.0953 14.0889 19.2630 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -6.6462 9.1973 17.0523 58.0313 87.3742 123.4725 133.9957 152.8876 189.3506 197.8935 233.5423 243.9412 278.5196 302.7274 307.0397 332.9332 354.8135 366.7013 397.2050 404.6665 418.8849 460.1572 466.7070 507.1541 562.0722 607.1113 620.6127 648.5759 752.8446 755.3434 790.5926 804.9846 808.6383 816.4284 839.5187 845.1508 853.3463 878.6616 902.2005 910.1338 935.0547 959.6632 962.6163 982.7254 1004.1419 1017.9458 1025.6229 1027.0726 1051.1045 1057.3799 1063.1870 1070.6869 1085.5228 1093.0134 1098.3349 1107.7272 1120.8960 1124.3424 1128.4767 1135.9120 1149.4573 1164.8177 1180.8749 1186.8520 1195.3872 1210.8033 1226.9512 1233.6830 1243.3869 1249.4711 1257.1144 1265.4879 1271.9529 1286.4306 1290.7773 1301.7357 1305.3816 1315.9779 1319.2416 1326.8998 1333.1873 1334.6168 1337.7301 1343.5857 1345.4450 1355.8789 1360.8437 1363.1362 1370.4865 1378.4418 1391.4367 1441.7396 1444.9332 1449.0609 1456.7918 1458.7340 1462.6638 1464.7163 1469.2474 1469.8150 1475.4683 1478.1935 1488.9768 1498.4088 2809.9674 2839.6326 2846.5048 2856.2327 2876.1512 2894.8564 2951.3969 2955.4504 2956.2115 2960.1701 2966.6472 2971.4959 2972.0672 2982.1161 2985.1940 2997.3470 3000.4972 3006.3117 3008.1963 3015.3781 3022.9092 3025.2425 3030.1242 3039.4120 3041.0077 3050.8156 3077.3166 3080.5532 3.2224 3.2228 3.9824 3.5651 3.3775 3.4200 2.5321 2.5931 2.4638 2.9257 1.7858 2.4213 2.3407 2.3077 2.3030 1.8931 1.9786 2.6223 2.3116 2.8817 4.1448 2.2796 2.8166 3.6003 2.6404 1.8764 2.1359 2.9854 2.6941 2.6411 1.9388 2.4903 1.9625 2.2577 1.6018 2.5379 2.4787 2.1214 1.6242 1.8967 2.1010 1.8753 1.6181 1.8057 2.5790 1.9324 1.8767 2.1477 2.1821 2.1385 1.6064 2.1117 1.9803 2.2714 2.1893 1.4265 2.3378 1.6653 2.5385 2.0327 1.7551 1.4611 1.7834 1.0888 2.0028 1.4793 1.4622 1.3293 1.4199 1.3674 1.3624 1.2980 1.3461 1.2077 1.2813 1.4431 1.3730 1.3014 1.3285 1.3815 1.3441 1.4570 1.4688 1.4259 1.3530 1.4376 1.4431 1.4357 1.2710 1.4809 1.4703 1.0819 1.0810 1.0961 1.0941 1.0860 1.0857 1.0809 1.0854 1.0863 1.0882 1.0944 1.0837 1.0899 1.0713 1.0708 1.0709 1.0698 1.0690 1.0696 1.0664 1.0665 1.0700 1.0627 1.0676 1.0661 1.0685 1.0880 1.0675 1.0820 1.0874 1.0872 1.0882 1.0994 1.0889 1.0951 1.1025 1.0891 1.1024 1.1007 1.0960 1.0978 0.0001 0.0002 0.0007 0.0071 0.0152 0.0307 0.0268 0.0357 0.0520 0.0675 0.0574 0.0849 0.1070 0.1246 0.1279 0.1236 0.1468 0.2078 0.2149 0.2780 0.4285 0.2844 0.3615 0.5456 0.4915 0.4075 0.4847 0.7399 0.8997 0.8878 0.7140 0.9508 0.7561 0.8866 0.6652 1.0681 1.0634 0.9650 0.7789 0.9257 1.0823 1.0176 0.8834 1.0275 1.5321 1.1798 1.1631 1.3348 1.4204 1.4087 1.0698 1.4263 1.3749 1.5988 1.5561 1.0313 1.7306 1.2403 1.9047 1.5453 1.3662 1.1680 1.4652 0.9036 1.6861 1.2778 1.2969 1.1920 1.2933 1.2578 1.2686 1.2248 1.2831 1.1776 1.2578 1.4407 1.3785 1.3279 1.3622 1.4331 1.4075 1.5290 1.5486 1.5166 1.4431 1.5571 1.5745 1.5718 1.4066 1.6579 1.6772 1.3249 1.3297 1.3560 1.3680 1.3615 1.3685 1.3663 1.3805 1.3826 1.3958 1.4089 1.4156 1.4417 4.9839 5.0874 5.1122 5.1419 5.2102 5.2810 5.4732 5.4884 5.5095 5.4865 5.5357 5.5462 5.5609 5.7007 5.6050 5.7272 5.7681 5.7891 5.8017 5.8896 5.8627 5.9050 5.9641 5.9278 6.0064 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