Gaussian 09 GINC-KIMIK2065 CBGUSER 000180884 EM64L-G09RevD.01 20-Sep-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 248.19469999999984 0 1 AuxInfo=1/0/N:18,16,14,12,10,8,6,4,5,7,9,11,13,15,17,20,19,3,2,1/CRV:16.2,17.3,18.1,20.1/rA:52O1NN1CCCCCCCCCCCCCCCC3C2HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s1s2s17;s2s3;s4;s4;s5;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;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21680.inp" -scrdir="/scratch/" chk=000180884.chk nprocshared=4 mem=3GB #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 000180884 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 52 20 5 6 21 22 7 23 24 8 25 26 9 27 28 10 29 30 11 31 32 12 33 34 13 35 36 14 37 38 15 39 40 16 41 42 17 43 44 18 45 46 19 47 48 49 50 51 1.205 1.4378 1.375 1.022 1.1592 1.5347 1.5347 1.1071 1.1071 1.5347 1.1071 1.1071 1.5347 1.1071 1.1071 1.5347 1.1073 1.1073 1.5347 1.1071 1.1071 1.5345 1.1071 1.1071 1.5347 1.1071 1.1071 1.535 1.1076 1.1076 1.5345 1.1071 1.1071 1.5325 1.1074 1.1073 1.5352 1.1069 1.1069 1.536 1.1097 1.1097 1.5271 1.1076 1.1076 1.5101 1.1109 1.1109 1.0959 1.0959 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 20 5 5 5 6 6 21 4 4 4 7 7 23 4 4 4 8 8 25 5 5 5 9 9 27 6 6 6 10 10 29 7 7 7 11 11 31 8 8 8 12 12 33 9 9 9 13 13 35 10 10 10 14 14 37 11 11 11 15 15 39 12 12 12 16 16 41 13 13 13 17 17 43 14 14 14 18 18 45 15 15 15 19 19 47 16 16 16 49 49 50 1 1 2 2 2 2 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 19 19 19 20 52 52 6 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 13 35 36 35 36 36 14 37 38 37 38 38 15 39 40 39 40 40 16 41 42 41 42 42 17 43 44 43 44 44 18 45 46 45 46 46 19 47 48 47 48 48 49 50 51 50 51 51 2 17 17 121.8608 122.1821 115.9571 111.4369 109.8896 109.8898 109.8528 109.8526 105.7632 111.408 109.8363 109.8361 109.9029 109.9032 105.802 111.4272 109.886 109.8862 109.8488 109.8483 105.7903 111.427 109.8458 109.846 109.9103 109.9105 105.7453 111.4402 109.8807 109.8804 109.8566 109.8569 105.7704 111.3503 109.8058 109.8057 109.9501 109.9503 105.8308 111.4417 109.883 109.8829 109.8484 109.8478 105.7816 111.3963 109.849 109.8491 109.9513 109.9507 105.6875 111.4404 109.8648 109.8655 109.8679 109.8677 105.7792 111.0467 109.7156 109.716 110.1615 110.1622 105.9103 111.4926 109.9631 109.9633 109.7761 109.7761 105.7077 111.3162 110.4082 110.4088 109.7093 109.7091 105.1072 111.7203 109.8572 109.8571 109.7045 109.7048 105.8267 110.388 109.7338 109.7337 110.4403 110.4405 106.0127 111.6106 111.6109 111.1845 107.3699 107.4181 107.4177 120.0457 127.4663 112.488 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A97 A98 2 2 20 20 3 3 1 1 -1 -2 180.8503 estimate D2E/DX2|estimate D2E/DX2 179.9997 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 20 20 52 52 6 6 6 21 21 21 22 22 22 5 5 5 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 9 9 9 35 35 35 36 36 36 10 10 10 37 37 37 38 38 38 11 11 11 39 39 39 40 40 40 12 12 12 41 41 41 42 42 42 13 13 13 43 43 43 44 44 44 14 14 14 45 45 45 46 46 46 15 15 47 47 48 48 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 1 17 1 17 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 13 35 36 13 35 36 13 35 36 14 37 38 14 37 38 14 37 38 15 39 40 15 39 40 15 39 40 16 41 42 16 41 42 16 41 42 17 43 44 17 43 44 17 43 44 18 45 46 18 45 46 18 45 46 19 47 48 19 47 48 19 47 48 49 50 51 49 50 51 49 50 51 1 2 1 2 1 2 0.0001 -180.0 -179.9997 0.0002 179.9953 57.9797 -57.989 -57.9965 179.988 64.0193 57.9872 -64.0283 -179.997 179.9945 -58.0114 58.0009 57.965 179.9591 -64.0286 -57.9759 64.0182 -179.9695 179.9956 -57.9602 57.951 -58.0274 64.0168 179.9281 58.0186 -179.9372 -64.0259 179.9932 57.9841 -57.9976 57.9776 -64.0315 179.9868 -57.9913 179.9996 64.0179 -179.9974 -57.9817 57.9868 57.9957 -179.9886 -64.0201 -57.9901 64.0255 179.994 179.9976 57.9961 -58.002 -57.9794 -179.9809 64.021 57.9748 -64.0266 179.9753 -179.9968 57.9254 -57.9196 58.0711 -64.0067 -179.8518 -58.0647 179.8575 64.0125 -179.988 57.9994 -57.9752 -57.9666 -179.9792 64.0462 57.9912 -64.0214 -179.996 -179.9921 57.9891 -57.972 -57.9735 -179.9923 64.0466 57.9895 -64.0293 -179.9904 -179.994 58.0069 -57.9947 -57.9832 -179.9823 64.0161 57.9944 -64.0047 179.9937 179.9914 -57.9057 57.8884 -58.2497 63.8532 179.6473 58.2315 -179.6656 -63.8715 -179.9923 -58.0038 58.019 -57.8853 64.1032 -179.874 57.9004 179.8888 -64.0884 180.0 -58.0529 58.0525 57.4935 179.4406 -64.4539 -57.493 64.4542 -179.4404 60.0919 -60.0617 -179.9848 -61.9843 177.8621 57.939 -177.8318 62.0145 -57.9085 0.0014 -179.9985 -121.528 58.4721 121.5309 -58.4689 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 295 312 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 83952 LenC2= 10906 LenP2D= 33455. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.10D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 295 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00290 0.00300 0.00304 0.00307 0.00307 0.00307 0.00307 0.00307 0.00307 0.00308 0.00309 0.00310 0.00336 0.00407 0.00632 0.00841 0.01192 0.01192 0.03408 0.03408 0.03408 0.03409 0.03409 0.03409 0.03412 0.03412 0.03419 0.03420 0.03473 0.03479 0.03506 0.04015 0.04768 0.04769 0.04769 0.04769 0.04770 0.04770 0.04770 0.04771 0.04773 0.04786 0.04797 0.04807 0.04871 0.04877 0.04904 0.05346 0.05480 0.05562 0.08260 0.08346 0.08402 0.08417 0.08418 0.08431 0.08432 0.08434 0.08435 0.08436 0.08436 0.08437 0.08440 0.09522 0.12157 0.12218 0.12253 0.12271 0.12272 0.12281 0.12282 0.12283 0.12284 0.12285 0.12285 0.12286 0.12287 0.12874 0.14299 0.16000 0.16006 0.16030 0.19643 0.21881 0.21901 0.21903 0.21908 0.21909 0.21909 0.21909 0.21909 0.21910 0.21910 0.21910 0.21920 0.21949 0.23983 0.24677 0.25535 0.28866 0.28953 0.28974 0.28991 0.28993 0.28994 0.28994 0.28997 0.29002 0.29008 0.29017 0.29150 0.29637 0.31173 0.32418 0.32507 0.32576 0.32627 0.32781 0.32852 0.32853 0.32855 0.32861 0.32882 0.32884 0.32893 0.32895 0.32904 0.32904 0.32905 0.32907 0.32909 0.32910 0.32910 0.32911 0.32912 0.32912 0.32913 0.32913 0.32915 0.32928 0.32930 0.34083 0.34140 0.34234 0.34769 0.36892 0.44007 0.49406 0.87876 1.24743 RFO step: Lambda=-2.75662258D-06. 1 2 3 0.00136541 0.00000111 0.00000000 0.00000073 0.00000004 0.00000004 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 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 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-0.00015 -0.00023 -0.00003 -0.00006 -0.00014 0.00007 -0.00020 -0.00027 -0.00007 -0.00019 -0.00021 -0.00013 -0.00025 -0.00028 -0.00019 -0.00009 -0.00011 -0.00003 0.00015 0.00007 0.00020 0.00022 0.00014 0.00027 0.00003 -0.00005 0.00008 -0.00004 -0.00001 -0.00005 0.00000 0.00002 -0.00001 -0.00011 -0.00009 -0.00012 -0.00002 -0.00007 0.00004 0.00009 0.00004 0.00015 -0.00009 -0.00014 -0.00003 -0.00017 0.00004 -0.00039 -0.00014 0.00006 -0.00036 -0.00020 0.00000 -0.00043 0.00009 0.00007 0.00010 0.00016 0.00015 0.00018 0.00001 -0.00001 0.00002 -0.00039 0.00021 -0.00076 -0.00044 0.00016 -0.00081 -0.00036 0.00025 -0.00072 0.00011 0.00026 0.00019 0.00010 0.00025 0.00018 0.00012 0.00027 0.00020 -0.00100 -0.00126 -0.00116 -0.00142 -0.00103 -0.00129 2.36210 2.71012 2.56765 1.93494 2.26191 2.92028 2.92035 2.09803 2.09805 2.92028 2.09817 2.09819 2.92032 2.09817 2.09820 2.92024 2.09788 2.09786 2.92042 2.09813 2.09811 2.91994 2.09823 2.09820 2.92058 2.09819 2.09817 2.92023 2.09722 2.09724 2.92050 2.09823 2.09821 2.91830 2.09871 2.09874 2.92149 2.09827 2.09825 2.91163 2.09064 2.09064 2.91808 2.09624 2.09627 2.88826 2.09785 2.09782 2.09102 2.09102 2.08938 2.15132 2.07071 2.06116 1.97836 1.90702 1.90713 1.90678 1.90680 1.85360 1.97819 1.90668 1.90668 1.90720 1.90712 1.85385 1.97863 1.90698 1.90687 1.90679 1.90677 1.85364 1.97789 1.90685 1.90687 1.90726 1.90716 1.85370 1.97853 1.90709 1.90697 1.90681 1.90676 1.85352 1.97682 1.90640 1.90639 1.90792 1.90796 1.85435 1.97870 1.90686 1.90697 1.90682 1.90682 1.85349 1.97654 1.90754 1.90750 1.90708 1.90720 1.85397 1.97882 1.90701 1.90693 1.90672 1.90668 1.85349 1.96870 1.90440 1.90438 1.91359 1.91362 1.85569 1.97839 1.90807 1.90813 1.90586 1.90576 1.85347 1.95857 1.91962 1.91963 1.90633 1.90628 1.85020 1.97204 1.90476 1.90471 1.91224 1.91224 1.85409 1.96859 1.92038 1.92032 1.89854 1.89839 1.85388 1.93648 1.93642 1.94747 1.87757 1.88155 1.88157 2.11330 2.19846 1.97143 3.14662 3.14161 -0.00041 3.14136 3.14097 -0.00045 -3.14133 1.01074 -1.01033 -1.01040 -3.14151 1.12060 1.01081 -1.12030 -3.14138 3.14119 -1.01090 1.01020 1.01012 3.14122 -1.12087 -1.01076 1.12033 3.14143 3.14110 -1.01098 1.01011 -1.01126 1.11985 3.14094 1.01034 3.14144 -1.12065 -3.14094 1.01111 -1.00996 1.01104 -1.12010 -3.14116 -1.00989 -3.14103 1.12110 3.14136 -1.01093 1.01042 1.01048 3.14138 -1.12046 -1.01100 1.11990 3.14125 3.14140 1.01030 -1.01060 -1.01049 3.14159 1.12069 1.01030 -1.12081 3.14148 3.14085 1.01039 -1.01176 1.01079 -1.11967 3.14138 -1.01227 3.14045 1.11831 -3.14072 1.01131 -1.00966 -1.00959 -3.14075 1.12147 1.01120 -1.11996 -3.14092 3.14082 1.00960 -1.01112 -1.01165 3.14032 1.11960 1.01006 -1.12115 3.14131 -3.14118 1.01147 -1.01073 -1.00986 -3.14039 1.12060 1.01080 -1.11973 3.14126 3.14035 -1.01694 1.01451 -1.01680 1.10909 3.14054 1.01431 3.14021 -1.11153 -3.14091 -1.00890 1.01030 -1.00915 1.12286 -3.14112 1.01050 -3.14068 -1.12147 3.14058 -1.01929 1.01750 1.00712 3.13043 -1.11596 -1.00917 1.11415 -3.13225 1.04426 -1.04189 -3.14040 -1.08356 3.11348 1.01497 -3.11119 1.08585 -1.01266 -0.00290 3.13851 -2.13852 1.00289 2.13254 -1.00924 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001034 0.000084 0.007380 0.001365 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.358987e-06 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 1 2 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 52 20 5 6 21 22 7 23 24 8 25 26 9 27 28 10 29 30 11 31 32 12 33 34 13 35 36 14 37 38 15 39 40 16 41 42 17 43 44 18 45 46 19 47 48 49 50 51 1.2494 1.4352 1.359 1.0238 1.1974 1.5454 1.5454 1.1103 1.1103 1.5453 1.1103 1.1103 1.5454 1.1103 1.1103 1.5453 1.1102 1.1102 1.5454 1.1103 1.1103 1.5452 1.1104 1.1103 1.5455 1.1103 1.1103 1.5453 1.1098 1.1098 1.5454 1.1104 1.1104 1.5441 1.1106 1.1106 1.546 1.1104 1.1104 1.5408 1.1064 1.1064 1.544 1.1093 1.1093 1.5283 1.1101 1.1101 1.1066 1.1066 1.1058 -DE/DX = 0.0006|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 19 19 20 5 5 5 6 6 21 4 4 4 7 7 23 4 4 4 8 8 25 5 5 5 9 9 27 6 6 6 10 10 29 7 7 7 11 11 31 8 8 8 12 12 33 9 9 9 13 13 35 10 10 10 14 14 37 11 11 11 15 15 39 12 12 12 16 16 41 13 13 13 17 17 43 14 14 14 18 18 45 15 15 15 19 19 47 16 16 16 49 49 50 1 1 2 2 2 2 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 19 19 19 20 52 52 6 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 13 35 36 35 36 36 14 37 38 37 38 38 15 39 40 39 40 40 16 41 42 41 42 42 17 43 44 43 44 44 18 45 46 45 46 46 19 47 48 47 48 48 49 50 51 50 51 51 2 17 17 123.1524 118.7374 118.1102 113.3512 109.2638 109.2683 109.2495 109.2493 106.2105 113.3351 109.2443 109.2457 109.2733 109.2709 106.2253 113.3591 109.2613 109.2569 109.2503 109.2512 106.2137 113.3242 109.2523 109.2547 109.2757 109.2713 106.2165 113.3579 109.2666 109.2618 109.2503 109.2488 106.2065 113.2555 109.2298 109.2283 109.3168 109.3173 106.2538 113.3614 109.2565 109.2618 109.2538 109.2521 106.2061 113.2482 109.2924 109.2888 109.2671 109.2733 106.2306 113.3736 109.2613 109.2578 109.2471 109.2457 106.2054 112.792 109.1133 109.1125 109.6452 109.6465 106.322 113.3446 109.3244 109.3279 109.1998 109.1939 106.2016 112.215 109.9911 109.9931 109.2143 109.2096 106.0229 112.9941 109.1321 109.1291 109.5634 109.5632 106.2328 112.8027 110.0378 110.0378 108.741 108.7411 106.2554 110.959 110.9564 111.5756 107.5762 107.8008 107.8017 121.0239 126.0675 112.9086 -DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001 A97 2 20 3 1 -1 180.2886 -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 20 20 52 52 6 6 6 21 21 21 22 22 22 5 5 5 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 9 9 9 35 35 35 36 36 36 10 10 10 37 37 37 38 38 38 11 11 11 39 39 39 40 40 40 12 12 12 41 41 41 42 42 42 13 13 13 43 43 43 44 44 44 14 14 14 45 45 45 46 46 46 15 15 47 47 48 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 19 19 19 19 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 1 17 1 17 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 13 35 36 13 35 36 13 35 36 14 37 38 14 37 38 14 37 38 15 39 40 15 39 40 15 39 40 16 41 42 16 41 42 16 41 42 17 43 44 17 43 44 17 43 44 18 45 46 18 45 46 18 45 46 19 47 48 19 47 48 19 47 48 49 50 51 49 50 51 49 50 51 1 2 1 2 1 -0.0114 179.9845 179.9798 -0.0243 -179.9977 57.9052 -57.9026 -57.906 -180.0031 64.1891 57.9076 -64.1895 -179.9973 179.988 -57.9158 57.8938 57.8883 179.9845 -64.2059 -57.9067 64.1895 179.9991 179.9824 -57.9191 57.8877 -57.9367 64.1619 179.9687 57.9013 179.9999 -64.1933 -179.9751 57.9255 -57.8812 57.9225 -64.1768 -179.9836 -57.8778 -179.9771 64.2161 179.9788 -57.9331 57.8911 57.8933 179.9814 -64.1944 -57.9358 64.1523 179.9765 179.9981 57.8991 -57.9015 -57.8935 180.0076 64.207 57.8969 -64.202 179.9974 179.968 57.9032 -57.9619 57.9284 -64.1363 179.9986 -57.994 179.9412 64.0762 -179.9582 57.9398 -57.8604 -57.8578 -179.9598 64.24 57.9359 -64.1661 -179.9663 179.9577 57.8468 -57.9302 -57.9634 179.9257 64.1487 57.8789 -64.232 179.991 -179.9756 57.9569 -57.9131 -57.8656 -179.9331 64.1969 57.92 -64.1475 179.9824 179.9384 -58.2683 58.1497 -58.2505 63.5427 179.9608 58.1274 179.9206 -63.6613 -179.9662 -57.81 57.8801 -57.8293 64.3269 -179.9831 57.8968 -179.947 -64.257 179.9645 -58.4129 58.3419 57.7288 179.3513 -63.8939 -57.8005 63.822 -179.4231 59.8253 -59.7112 -179.9426 -62.0889 178.3747 58.1432 -178.2646 62.199 -58.0325 -0.1087 179.8956 -122.462 57.5423 122.2447 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19469999999984 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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 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 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 4.4770 4.6882 0.0215 6.4826 -203.9207 -127.0167 -123.5884 -40.1489 0.0653 0.2151 -52.4121 24.4919 27.9202 -40.1489 0.0653 0.2151 789.3348 11.2076 -4.7326 -58.1410 329.9437 -4.0420 -53.2681 -0.3621 -1.4962 -2.0877 -49688.0899 -489.0176 -224.8841 -3097.3586 123.3101 -125.9216 -0.7988 75.5481 -0.8305 -6131.7964 -6005.8705 -105.8950 17.3701 24.4041 -0.4148 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19469999999984 AuxInfo=1/0/N:18,16,14,12,10,8,6,4,5,7,9,11,13,15,17,20,19,3,2,1/CRV:16.2,17.3,18.1,20.1/rA:52O1NN1CCCCCCCCCCCCCCCC3C2HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s1s2s17;s2s3;s4;s4;s5;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;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.6469560 0.0361276 0.0358944 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= 221 221 222 224 225 MxSgAt= 52 MxSgA2= 52. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F 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= 17020 NPrTT= 83952 LenC2= 10779 LenP2D= 33049. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.07D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 217 220 220 222 223 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -849.931832814433 -849.867026782432 0.064806032001 -850.344521291885 -0.477494509452 -850.251684072248 0.092837219637 -850.453861230134 -0.202177157886 -850.544962175397 -0.091100945264 -850.549239218679 -0.004277043282 -850.550117408546 -0.000878189867 -850.550125676098 -0.000008267552 -850.550575263880 -0.000449587782 -850.550575841125 -0.000000577245 -850.550574237881 0.000001603244 -850.550576535124 -0.000002297244 -850.550576643203 -0.000000108079 -850.550576645532 -0.000000002329 -850.550576645666 -0.000000000134 -850.550576645709 -0.000000000043 -850.550576646 17 8.466048117967e+02 -4.616455518806e+03 1.599115078888e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230910 IEndB= 230910 NGot= 402653184 MDV= 402508875 LenX= 402508875 LenY= 402438738 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.76140590e+00 1.84449123e+00 8.47298968e-03 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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000335838 -0.068599588 -0.000611940 -0.018567571 -0.004036234 0.000048182 -0.075522281 -0.034017024 0.000037076 0.000161911 0.006694326 0.000067932 -0.000107546 -0.006784243 -0.000070286 -0.000083428 -0.006829000 -0.000069142 0.000117379 0.006445844 0.000067330 0.000206886 0.006737230 0.000066492 -0.000154954 -0.006561472 -0.000068194 -0.000047946 -0.006671472 -0.000067893 -0.000103905 0.005624550 0.000057862 0.000324403 0.006403281 0.000063225 -0.001213454 -0.005220934 -0.000052392 0.001170388 -0.006054738 -0.000067372 -0.001421675 -0.000424050 0.000010313 0.001140802 0.000435829 0.000009896 0.008330582 0.000539688 -0.000042849 0.005833616 -0.002277236 -0.000045274 -0.010252987 0.066865921 0.000641090 0.085441527 0.038362431 -0.000042716 -0.000007500 0.000025360 0.002018531 -0.000017133 0.000046492 -0.002017726 -0.000041049 0.000041977 -0.002056557 -0.000031408 0.000019854 0.002057847 -0.000039028 0.000044531 -0.002067385 -0.000029218 0.000023209 0.002068458 -0.000034412 0.000127998 -0.001943323 -0.000025578 0.000109039 0.001945612 -0.000013362 0.000007897 -0.002048241 -0.000003114 -0.000012878 0.002047637 -0.000039257 0.000019155 0.002031003 -0.000049264 0.000041353 -0.002030180 -0.000042568 0.000031172 0.002067570 -0.000052933 0.000053469 -0.002064579 -0.000128359 0.000407883 0.001669457 -0.000134399 0.000421976 -0.001659807 0.000023004 -0.000026919 -0.002051950 0.000032079 -0.000047590 0.002051909 0.000176941 0.000225764 -0.002064665 0.000187159 0.000202985 0.002069793 -0.000012068 0.000097201 0.002243021 -0.000022581 0.000123320 -0.002239751 0.000054826 0.002298398 0.000779028 0.000042248 0.002325186 -0.000740847 -0.000880425 0.000024907 0.001223211 -0.000886153 0.000033012 -0.001215376 -0.001800926 -0.001227412 -0.000516861 -0.001788681 -0.001250573 0.000509893 -0.000474107 0.003739949 0.005768732 -0.000531030 0.003844767 -0.005693669 0.006333295 -0.003364144 -0.000058598 0.004647416 0.000959552 -0.000013525 0.085441527 0.012941542 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -850.561480058072 -850.561501162599 -0.000021104528 -850.561488999774 0.000012162825 -850.561512959023 -0.000023959248 -850.561513619292 -0.000000660270 -850.561513781326 -0.000000162034 -850.561513789713 -0.000000008387 -850.561513789912 -0.000000000199 -850.561513789983 -0.000000000071 -850.561513790 9 8.458976046945e+02 -4.582706339311e+03 1.582612744445e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230910 IEndB= 230910 NGot= 402653184 MDV= 402508875 LenX= 402508875 LenY= 402438738 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (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 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 -18.775066 -14.089038 -14.025856 -10.042121 -9.986553 -9.935874 -9.907261 -9.901612 -9.894062 -9.891192 -9.888268 -9.886843 -9.885495 -9.885415 -9.884680 -9.883934 -9.883580 -9.883137 -9.882903 -9.877410 -0.992114 -0.904891 -0.835504 -0.749168 -0.731505 -0.722585 -0.708818 -0.690868 -0.669479 -0.645765 -0.621205 -0.595875 -0.568845 -0.563322 -0.542740 -0.527384 -0.517259 -0.512417 -0.506781 -0.504753 -0.459584 -0.453192 -0.430921 -0.423319 -0.412528 -0.399643 -0.392187 -0.385931 -0.382699 -0.374999 -0.372969 -0.369900 -0.360246 -0.351284 -0.346338 -0.341671 -0.333747 -0.325197 -0.323828 -0.315576 -0.313156 -0.311156 -0.309081 -0.306902 -0.297383 -0.294895 -0.286926 -0.285518 -0.279290 -0.278878 -0.275773 -0.274038 -0.273962 -0.270634 -0.269147 -0.252144 -0.248578 -0.240033 -0.072222 -0.035784 0.016722 0.029605 0.064584 0.079797 0.083007 0.085803 0.086978 0.091079 0.094069 0.103302 0.106181 0.112187 0.120559 0.126279 0.127990 0.135214 0.139415 0.141749 0.146515 0.150426 0.151923 0.153596 0.155859 0.165527 0.166860 0.167147 0.176856 0.179480 0.182001 0.182095 0.186364 0.188492 0.190459 0.194135 0.195788 0.199072 0.201367 0.202013 0.203197 0.219580 0.221925 0.224043 0.227534 0.227851 0.237514 0.237975 0.245872 0.247502 0.249646 0.253634 0.260639 0.271836 0.274581 0.280880 0.283712 0.285798 0.290420 0.298875 0.302556 0.305314 0.308284 0.310274 0.316634 0.317196 0.320446 0.327941 0.337903 0.340681 0.345014 0.359522 0.367113 0.367255 0.371050 0.382468 0.389193 0.390601 0.399308 0.407727 0.412505 0.421373 0.426328 0.442858 0.443229 0.446291 0.463231 0.470704 0.478360 0.483717 0.488698 0.497499 0.506704 0.510674 0.516833 0.521551 0.523733 0.534940 0.547895 0.554677 0.555583 0.561944 0.571799 0.588390 0.614597 0.633472 0.644102 0.685277 0.744319 0.753303 0.777672 0.777878 0.799982 0.833677 0.844265 0.850604 0.856264 0.875950 0.890377 0.906555 0.934650 0.937028 0.940009 0.955638 0.959105 0.959547 0.978651 0.982739 0.984951 0.999531 1.004520 1.007605 1.024051 1.026465 1.027699 1.038161 1.064764 1.085590 1.087798 1.099003 1.115075 1.118000 1.119045 1.134974 1.152539 1.153824 1.161637 1.171036 1.174575 1.180547 1.182671 1.182996 1.191326 1.210847 1.239596 1.249270 1.283125 1.311713 1.320173 1.356557 1.367021 1.419007 1.470492 1.525414 1.577697 1.648346 22.397596 22.434515 22.487596 22.521605 22.549364 22.570279 22.589244 22.608245 22.626841 22.643419 22.656588 22.666596 22.676396 22.684960 22.690875 22.694326 22.695549 31.414850 31.467422 41.509600 29.116896 22.045561 22.048572 15.958018 15.951653 15.955889 15.957837 15.958063 15.958034 15.958084 15.958093 15.958094 15.958931 15.958126 15.958100 15.958190 15.958098 15.958280 15.958071 15.957734 2.495161 2.207916 2.257768 1.381409 1.325109 1.340107 1.361896 1.388086 1.421102 1.465154 1.514811 1.537694 1.528199 1.583790 1.499993 1.281577 1.285187 1.170089 1.237645 1.261013 1.546802 0.935709 0.840067 0.861448 0.923338 1.001356 1.790379 1.027885 1.296542 1.231557 1.187148 1.010557 1.181180 1.043247 1.324220 1.180462 1.301916 1.411587 1.197390 1.858602 1.610546 1.101010 1.413278 1.285374 1.081737 1.196531 1.071012 1.195283 1.057498 1.204386 1.444030 1.039136 1.204262 1.025415 1.006105 1.882762 1.598833 2.346184 2.096483 1.784797 1.685576 2.086896 1.086610 1.001935 1.126994 0.935055 1.192494 1.082768 1.127761 1.286522 1.036133 1.159322 1.024693 1.162943 1.236478 1.055514 1.232966 1.160882 1.508005 0.999250 1.273999 1.072481 0.930538 1.303979 1.225362 1.289335 1.425855 1.009309 1.029675 1.298108 1.212972 1.096153 1.076069 1.280508 1.312678 1.130932 1.126874 1.203138 1.450248 1.481870 1.424799 1.484142 1.295894 1.540300 1.376128 1.618060 1.325581 1.571151 1.296855 1.569747 1.464277 1.636139 1.377224 1.260109 1.621363 1.095126 1.993065 1.078332 1.495812 1.065121 1.045095 1.021175 1.255754 1.969042 1.454959 1.836046 1.383894 1.689392 1.956311 1.682690 1.449708 1.635134 1.703122 1.880345 1.563316 1.561435 1.416791 2.029771 1.276122 2.530476 2.355754 2.249777 1.461861 1.488468 2.163775 2.180446 2.482885 1.451365 3.279841 2.655547 2.729152 2.799598 2.776892 1.485457 2.162180 2.239306 1.526219 1.130458 2.196394 1.157247 1.974398 2.110214 1.894548 1.928960 2.094674 1.869932 2.213316 2.269984 2.611313 2.817259 3.050020 3.100560 2.504506 2.974726 3.745101 3.133791 2.465133 3.085633 3.031566 3.085867 3.250252 3.157703 3.151841 2.363177 3.123516 3.128366 2.385666 3.051142 3.087238 3.092346 2.425125 3.055145 3.076539 2.800359 2.497760 2.575792 2.600058 2.700021 2.564673 2.583275 2.561414 2.803612 2.549579 2.550336 2.555380 2.555290 2.559539 2.577111 2.549101 2.549944 2.584217 2.614497 2.862520 2.701398 3.499426 2.953428 3.690685 2.879473 2.810035 2.810277 2.818339 2.842087 2.862045 5.061492 57.406783 57.407765 57.416627 57.416859 57.416935 57.415771 57.413415 57.409778 57.404729 57.398024 57.389266 57.382833 57.379799 57.375766 57.373078 57.374101 57.371815 80.073041 80.060635 105.846079 8.458976046945D+02 PT1570.500S 2017-09-20T03:52:47.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13246 0.85920 0.97827 0.83172 1.32379 1.08210 1.00152 0.42051 0.17565 0.34221 1.15916 0.83116 0.82952 0.69960 0.93082 0.98775 1.20329 0.10281 0.17644 0.49389 1.16040 0.82962 0.95119 0.72741 1.02062 0.83031 0.88221 0.16343 0.18901 0.23396 1.17429 0.81419 0.72378 0.61225 0.86739 0.87928 0.91462 0.05114 0.14094 0.21833 1.17429 0.81419 0.72377 0.61207 0.86762 0.87933 0.91429 0.05147 0.14195 0.21730 1.17429 0.81419 0.72383 0.61170 0.86770 0.87926 0.91418 0.05131 0.14184 0.21770 1.17429 0.81419 0.72370 0.61311 0.86686 0.87939 0.91529 0.05102 0.13990 0.21853 1.17429 0.81420 0.72390 0.61165 0.86757 0.87925 0.91439 0.05092 0.14140 0.21760 1.17429 0.81420 0.72368 0.61271 0.86744 0.87958 0.91463 0.05158 0.14210 0.21530 1.17429 0.81420 0.72396 0.61123 0.86760 0.87923 0.91425 0.05042 0.14183 0.21541 1.17429 0.81420 0.72355 0.61543 0.86472 0.87967 0.91776 0.04803 0.13684 0.21889 1.17429 0.81420 0.72429 0.61048 0.86756 0.87932 0.91452 0.04691 0.14113 0.20940 1.17428 0.81420 0.72297 0.61665 0.86804 0.88110 0.91479 0.04936 0.14112 0.19593 1.17430 0.81422 0.72532 0.60496 0.86634 0.87877 0.91444 0.04086 0.13705 0.20405 1.17427 0.81423 0.72292 0.62138 0.84791 0.88448 0.93274 0.03130 0.10250 0.24186 1.17429 0.81427 0.72485 0.59918 0.86116 0.88231 0.91656 0.04661 0.14049 0.20036 1.17422 0.81415 0.72262 0.66160 0.87032 0.89914 0.92520 0.09910 0.17420 0.23861 1.17423 0.81433 0.72649 0.67251 0.89121 0.90605 0.92138 0.16851 0.20035 0.23520 1.17457 0.81398 0.79701 0.24071 0.87831 0.87713 0.72463 0.05216 0.03764 0.14729 1.17441 0.81424 0.77050 0.20021 0.90212 0.85657 0.82804 0.15723 0.19162 0.18141 0.51546 0.28541 0.51546 0.28541 0.51555 0.28598 0.51555 0.28598 0.51556 0.28608 0.51556 0.28609 0.51530 0.28461 0.51530 0.28461 0.51548 0.28609 0.51548 0.28609 0.51547 0.28623 0.51547 0.28623 0.51544 0.28750 0.51545 0.28749 0.51463 0.28277 0.51463 0.28277 0.51524 0.29003 0.51524 0.29002 0.51518 0.29070 0.51518 0.29072 0.51511 0.29322 0.51511 0.29321 0.51087 0.26249 0.51087 0.26249 0.51509 0.28827 0.51509 0.28827 0.50650 0.24474 0.50650 0.24474 0.51520 0.27180 0.51520 0.27180 0.51579 0.26616 0.48751 0.17155 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O N N 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 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13255 0.85913 0.98123 0.85328 1.32445 1.04981 0.99606 0.43348 0.19433 0.35450 1.15914 0.83119 0.82955 0.68774 0.93912 0.99308 1.19807 0.08786 0.17755 0.48471 1.16049 0.82957 0.95814 0.75460 1.00191 0.80743 0.88152 0.17070 0.20112 0.24795 1.17431 0.81421 0.72337 0.61953 0.85906 0.87756 0.91445 0.04975 0.14268 0.21164 1.17431 0.81421 0.72335 0.61945 0.85931 0.87755 0.91403 0.05011 0.14374 0.21032 1.17431 0.81421 0.72341 0.61911 0.85938 0.87748 0.91392 0.04994 0.14364 0.21060 1.17431 0.81421 0.72332 0.62015 0.85856 0.87774 0.91521 0.04956 0.14164 0.21199 1.17431 0.81421 0.72349 0.61896 0.85927 0.87749 0.91414 0.04957 0.14315 0.21042 1.17431 0.81421 0.72326 0.62005 0.85927 0.87775 0.91429 0.05035 0.14413 0.20765 1.17431 0.81421 0.72356 0.61853 0.85931 0.87741 0.91393 0.04921 0.14376 0.20784 1.17430 0.81421 0.72319 0.62201 0.85678 0.87826 0.91787 0.04718 0.13859 0.21409 1.17431 0.81422 0.72385 0.61786 0.85955 0.87741 0.91395 0.04649 0.14347 0.20184 1.17430 0.81421 0.72254 0.62400 0.85991 0.87885 0.91427 0.04859 0.14359 0.19010 1.17432 0.81423 0.72487 0.61180 0.85868 0.87669 0.91355 0.04022 0.13936 0.19969 1.17428 0.81424 0.72365 0.62220 0.84091 0.88438 0.93685 0.03034 0.10385 0.23540 1.17431 0.81428 0.72448 0.60702 0.85281 0.87943 0.91632 0.04700 0.14266 0.19840 1.17425 0.81415 0.72308 0.66557 0.86253 0.89643 0.92473 0.09701 0.17968 0.23097 1.17427 0.81436 0.72498 0.68412 0.88294 0.89977 0.91559 0.16726 0.19989 0.23339 1.17464 0.81401 0.79646 0.26650 0.87056 0.86051 0.71387 0.06069 0.02864 0.15983 1.17443 0.81429 0.77486 0.20878 0.89710 0.84575 0.81689 0.14413 0.19669 0.18648 0.51389 0.29187 0.51388 0.29185 0.51394 0.29254 0.51393 0.29257 0.51393 0.29274 0.51393 0.29279 0.51381 0.29090 0.51381 0.29091 0.51387 0.29285 0.51387 0.29288 0.51388 0.29292 0.51388 0.29288 0.51381 0.29447 0.51382 0.29442 0.51348 0.28811 0.51348 0.28809 0.51366 0.29685 0.51366 0.29686 0.51368 0.29634 0.51368 0.29642 0.51355 0.29895 0.51356 0.29893 0.51169 0.26287 0.51171 0.26301 0.51418 0.29098 0.51418 0.29100 0.50718 0.24617 0.50717 0.24598 0.51094 0.27954 0.51094 0.27955 0.51139 0.27352 0.48617 0.16746 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.178814 -0.388005 -0.013437 -0.386556 -0.386382 -0.385995 -0.386688 -0.385009 -0.385272 -0.382066 -0.386478 -0.372929 -0.370363 -0.353419 -0.366085 -0.356706 -0.568399 -0.696549 0.254275 -0.059405 0.194246 0.194265 0.193525 0.193492 0.193331 0.193286 0.195288 0.195280 0.193280 0.193249 0.193207 0.193240 0.191719 0.191765 0.198413 0.198432 0.189491 0.189479 0.189982 0.189906 0.187497 0.187514 0.225444 0.225290 0.194834 0.194827 0.246648 0.246858 0.209524 0.209511 0.215090 0.346369 0.00000 1.82986482e+00 1.85610485e+00 1.32540361e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6511 4.7177 0.0337 6.6250 -206.9351 -127.5796 -123.7391 -40.4525 -0.0244 0.2170 -54.1839 25.1717 29.0122 -40.4525 -0.0244 0.2170 882.3269 9.3276 -4.8026 -58.3745 328.0331 -3.7366 -48.7564 -1.1077 -1.4463 -2.1630 -51896.4232 -485.3666 -226.2138 -3034.2252 126.4138 -100.8355 -1.0126 79.1383 -1.1187 -6347.9937 -6226.8679 -105.5681 17.6894 25.0033 9.5935 0 -850.5615138 5.357E-9 1.682E-4 -40.2843865,18.7145349,21.5698516,-30.0754354,-0.018145,0.1613143 C01 [X(C17H32N2O1)] 1.8298648 1.8561049 0.013254 @ 0.000191357 -0.000564745 -0.000010468 0.000310687 -0.000623945 -0.000003223 0.000961596 0.000380050 0.000000314 -0.000003565 0.000018048 0.000002382 0.000001580 -0.000016268 -0.000000890 -0.000003106 -0.000019365 -0.000000368 0.000001345 0.000015499 0.000001887 -0.000009001 0.000019630 0.000002711 -0.000000232 -0.000009636 -0.000001250 -0.000001591 -0.000013588 -0.000000273 -0.000009119 0.000013327 0.000001286 0.000000625 0.000007442 0.000002616 0.000080665 0.000029501 0.000000300 0.000008549 0.000000629 -0.000000340 -0.000106481 0.000016813 0.000000216 -0.000039807 -0.000029633 0.000001308 -0.000044609 -0.000182023 0.000010032 0.000102083 0.000046994 0.000001600 -0.000629552 0.001029825 0.000007857 -0.000944973 -0.000205300 0.000000543 -0.000000373 0.000005528 -0.000017110 0.000000341 0.000000124 0.000022039 0.000000666 -0.000005365 0.000014533 -0.000000031 -0.000001032 -0.000020670 0.000000489 -0.000005795 0.000015358 0.000000326 -0.000001622 -0.000021235 0.000000322 -0.000000227 0.000022180 0.000000323 0.000005101 -0.000017332 0.000000264 0.000001129 0.000023452 -0.000000866 0.000006567 -0.000018060 -0.000000055 -0.000001094 -0.000021752 0.000001254 -0.000006098 0.000015341 -0.000000730 -0.000002083 -0.000024104 -0.000000824 -0.000006425 0.000018771 -0.000000324 0.000005295 -0.000018001 -0.000001519 0.000000240 0.000023014 0.000003311 0.000004161 0.000029272 0.000002099 0.000009916 -0.000022949 -0.000004089 -0.000016862 0.000012439 -0.000004316 -0.000011071 -0.000020019 0.000002272 -0.000008221 -0.000027274 0.000002009 -0.000013134 0.000022622 0.000014598 -0.000016083 0.000032370 0.000019020 -0.000012487 -0.000025473 0.000001366 0.000009360 -0.000016982 0.000002632 0.000003618 0.000025296 0.000056400 0.000063744 -0.000026773 0.000057870 0.000047871 0.000009803 -0.000004220 -0.000031135 -0.000042902 -0.000005222 -0.000035204 0.000038969 -0.000031834 0.000040478 0.000001221 0.000022393 0.000057549 -0.000002286 248.19469999999984 AuxInfo=1/0/N:18,16,14,12,10,8,6,4,5,7,9,11,13,15,17,20,19,3,2,1/CRV:16.2,17.3,18.1,20.1/rA:52O1NN1CCCCCCCCCCCCCCCC3C2HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s1s2s17;s2s3;s4;s4;s5;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;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000180884 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C17H32N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.19469999999984 0 1 AuxInfo=1/0/N:18,16,14,12,10,8,6,4,5,7,9,11,13,15,17,20,19,3,2,1/CRV:16.2,17.3,18.1,20.1/rA:52O1NN1CCCCCCCCCCCCCCCC3C2HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s1s2s17;s2s3;s4;s4;s5;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;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22232.inp" -scrdir="/scratch/" chk=000180884-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000180884 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001029 0.000168 0.005651 0.002017 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.833191e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1303.6344579080 264 608 264 78 78 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F C17H32N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19469999999984 AuxInfo=1/0/N:18,16,14,12,10,8,6,4,5,7,9,11,13,15,17,20,19,3,2,1/CRV:16.2,17.3,18.1,20.1/rA:52O1NN1CCCCCCCCCCCCCCCC3C2HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s1s2s17;s2s3;s4;s4;s5;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;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.6469557 0.0361276 0.0358944 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= 17020 NPrTT= 83952 LenC2= 10779 LenP2D= 33049. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.07D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 217 220 220 222 223 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -849.957272325155 -849.804561622454 0.152710702701 -850.335090799871 -0.530529177418 -850.342461541263 -0.007370741391 -850.413811399774 -0.071349858512 -850.553629358516 -0.139817958741 -850.559237887585 -0.005608529069 -850.560961508677 -0.001723621092 -850.561012445545 -0.000050936867 -850.561018782887 -0.000006337343 -850.561515068332 -0.000496285445 -850.561515823160 -0.000000754828 -850.561515449069 0.000000374091 -850.561515875693 -0.000000426624 -850.561515900218 -0.000000024524 -850.561515900591 -0.000000000374 -850.561515900675 -0.000000000084 -850.561515900657 0.000000000018 -850.561515901 18 8.458975931858e+02 -4.582706279348e+03 1.582612712353e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 231358 IEndB= 231358 NGot= 402653184 MDV= 402508427 LenX= 402508427 LenY= 402438290 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652396 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 520000000 NMat= 159 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.45D-14 1.00D-09 XBig12= 2.43D+02 6.86D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.45D-14 1.00D-09 XBig12= 2.63D+02 6.21D+00. 156 vectors produced by pass 2 Test12= 1.45D-14 1.00D-09 XBig12= 8.14D-01 9.57D-02. 154 vectors produced by pass 3 Test12= 1.45D-14 1.00D-09 XBig12= 1.93D-04 1.90D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.00D-09 XBig12= 5.15D-08 5.73D-05. 8 vectors produced by pass 5 Test12= 1.45D-14 1.00D-09 XBig12= 8.32D-12 5.00D-07. 2 vectors produced by pass 6 Test12= 1.45D-14 1.00D-09 XBig12= 1.41D-15 3.70D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 695 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 293.125 -3.145 170.691 0.028 0.018 146.873 357.549 -10.909 312.422 0.065 0.106 260.210 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3556.800S 2017-09-20T04:07:49.000+02:00 -18.77507 -14.08904 -14.02586 -10.04212 -9.98655 -9.93587 -9.90726 -9.90161 -9.89406 -9.89119 -9.88827 -9.88684 -9.88550 -9.88541 -9.88468 -9.88393 -9.88358 -9.88314 -9.88290 -9.87741 -0.99211 -0.90489 -0.83550 -0.74917 -0.73150 -0.72259 -0.70882 -0.69087 -0.66948 -0.64577 -0.62121 -0.59588 -0.56885 -0.56332 -0.54274 -0.52738 -0.51726 -0.51242 -0.50678 -0.50475 -0.45958 -0.45319 -0.43092 -0.42332 -0.41253 -0.39964 -0.39219 -0.38593 -0.38270 -0.37500 -0.37297 -0.36990 -0.36025 -0.35128 -0.34634 -0.34167 -0.33375 -0.32520 -0.32383 -0.31558 -0.31316 -0.31116 -0.30908 -0.30690 -0.29738 -0.29489 -0.28693 -0.28552 -0.27929 -0.27888 -0.27577 -0.27404 -0.27396 -0.27063 -0.26915 -0.25214 -0.24858 -0.24003 -0.07222 -0.03578 0.01672 0.02960 0.06458 0.07980 0.08301 0.08580 0.08698 0.09108 0.09407 0.10330 0.10618 0.11219 0.12056 0.12628 0.12799 0.13521 0.13942 0.14175 0.14652 0.15043 0.15192 0.15360 0.15586 0.16553 0.16686 0.16715 0.17686 0.17948 0.18200 0.18210 0.18636 0.18849 0.19046 0.19413 0.19579 0.19907 0.20137 0.20201 0.20320 0.21958 0.22192 0.22404 0.22753 0.22785 0.23751 0.23797 0.24587 0.24750 0.24965 0.25363 0.26064 0.27184 0.27458 0.28088 0.28371 0.28580 0.29042 0.29888 0.30256 0.30531 0.30828 0.31027 0.31663 0.31720 0.32045 0.32794 0.33790 0.34068 0.34501 0.35952 0.36711 0.36725 0.37105 0.38247 0.38919 0.39060 0.39931 0.40773 0.41250 0.42137 0.42633 0.44286 0.44323 0.44629 0.46323 0.47070 0.47836 0.48372 0.48870 0.49750 0.50670 0.51067 0.51683 0.52155 0.52373 0.53494 0.54790 0.55468 0.55558 0.56194 0.57180 0.58839 0.61460 0.63347 0.64410 0.68528 0.74432 0.75330 0.77767 0.77788 0.79998 0.83368 0.84426 0.85060 0.85626 0.87595 0.89038 0.90656 0.93465 0.93703 0.94001 0.95564 0.95910 0.95955 0.97865 0.98274 0.98495 0.99953 1.00452 1.00760 1.02405 1.02646 1.02770 1.03816 1.06476 1.08559 1.08780 1.09900 1.11507 1.11800 1.11905 1.13497 1.15254 1.15382 1.16164 1.17104 1.17457 1.18055 1.18267 1.18300 1.19133 1.21085 1.23960 1.24927 1.28312 1.31171 1.32017 1.35656 1.36702 1.41901 1.47049 1.52541 1.57770 1.64835 22.39760 22.43451 22.48760 22.52160 22.54936 22.57028 22.58924 22.60824 22.62684 22.64342 22.65659 22.66660 22.67640 22.68496 22.69087 22.69433 22.69555 31.41485 31.46742 41.50960 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.178814 -0.388006 -0.013437 -0.386557 -0.386382 -0.385995 -0.386689 -0.385009 -0.385273 -0.382066 -0.386479 -0.372929 -0.370364 -0.353420 -0.366086 -0.356708 -0.568400 -0.696548 0.254275 -0.059405 0.194245 0.194267 0.193525 0.193493 0.193330 0.193287 0.195288 0.195280 0.193280 0.193249 0.193208 0.193240 0.191720 0.191765 0.198413 0.198432 0.189492 0.189479 0.189982 0.189907 0.187497 0.187515 0.225444 0.225290 0.194835 0.194828 0.246648 0.246859 0.209524 0.209511 0.215090 0.346369 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 O N N C C C C C C C C C C C C C C C C C -0.178814 -0.041636 -0.013437 0.001955 0.000636 0.000622 0.003879 0.001520 0.001175 0.001418 0.010366 0.006041 0.009526 0.021593 0.084648 0.032954 -0.074893 -0.062423 0.254275 -0.059405 0.00000 1.82983110e+00 -1.85618669e+00 -2.45932546e-03 2.93124920e+02 -3.14451783e+00 1.70690896e+02 2.76526273e-02 1.79580704e-02 1.46873082e+02 -16.2773 -2.4617 -0.0023 -0.0004 0.0007 5.9916 13.7665 14.1347 28.6343 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.4570 13.7654 21.6266 32.9442 39.6607 48.4468 61.1083 72.8002 76.2991 83.3974 99.8285 108.6901 113.2153 122.1359 126.0923 129.3333 146.7982 147.8992 161.5749 162.0201 163.0757 207.9455 225.4225 233.4418 269.6192 333.6812 345.1816 399.5283 416.8568 440.8740 465.3821 473.4524 499.5357 506.5471 542.0847 572.5504 709.2653 722.5770 723.4122 724.6969 727.5943 735.9667 752.0763 777.0059 809.6124 847.0400 887.1214 887.7843 910.4321 929.9174 970.7264 971.0064 976.5682 993.1857 1004.5350 1008.1380 1026.0363 1036.7308 1037.5802 1055.1112 1066.1322 1077.5754 1079.6876 1080.0116 1082.6617 1084.0924 1102.8734 1111.1306 1124.4492 1147.5996 1180.8293 1194.5477 1199.1645 1214.0838 1222.1778 1235.3082 1243.4562 1255.9611 1263.6482 1273.9939 1279.2100 1283.5290 1283.8603 1288.7139 1290.0483 1296.9025 1297.7383 1302.1437 1303.3319 1303.8717 1322.2656 1338.0375 1349.7556 1354.1560 1356.2130 1357.2580 1359.5299 1363.9881 1388.0152 1410.9902 1441.7441 1460.4932 1460.6070 1462.4631 1462.9937 1464.7183 1465.3228 1467.3716 1470.9923 1475.0607 1475.8408 1479.1795 1483.1819 1486.7276 1489.4031 1490.6825 1670.6662 2208.9039 2949.3584 2949.4324 2949.9860 2950.7283 2951.2399 2952.5336 2953.2652 2956.4618 2960.1965 2962.1341 2963.9387 2967.1305 2969.1553 2970.9401 2982.3957 2984.1603 2986.5953 2989.7437 2993.8424 2999.2313 3000.7970 3006.9798 3009.9092 3016.0975 3024.7287 3032.7628 3039.6811 3044.6948 3065.5307 3067.4830 3069.7049 3517.8038 5.8158 5.0099 4.0486 3.5030 4.7382 3.2057 1.6549 2.3932 4.6945 1.8967 2.0817 2.2765 5.2111 5.1161 1.9430 2.6259 2.2498 1.9296 5.0315 2.1050 1.9770 4.4334 1.1337 4.7670 3.7661 3.7033 3.9009 3.7460 5.7853 3.9054 3.2178 4.3727 3.1366 3.0464 1.4061 2.5308 5.5308 1.0582 1.0625 1.0687 1.0894 1.1165 1.1556 1.2027 1.2436 1.2721 1.9045 1.2760 7.6840 1.2571 6.0174 1.2155 5.6458 4.7434 4.4042 1.1483 4.0011 1.0620 3.3603 3.2953 2.9599 2.4534 2.1619 2.3685 2.1613 2.2272 3.1014 1.3911 3.2118 2.6768 1.9432 1.6934 1.2628 1.5114 1.3158 1.3942 1.3210 1.3119 1.3199 1.2397 1.0163 1.0386 1.3273 1.1628 1.0518 1.0739 1.1359 1.1003 1.1171 1.3519 1.3931 1.4452 1.5098 1.7116 1.6334 1.6408 1.6270 1.6514 1.2173 1.5402 1.1055 1.0732 1.0732 1.0715 1.0709 1.0718 1.0594 1.0809 1.0839 1.0846 1.0425 1.0877 1.0921 1.0953 1.0971 1.0987 7.8506 12.3461 1.0584 1.0585 1.0587 1.0589 1.0588 1.0591 1.0594 1.0595 1.0593 1.0592 1.0589 1.0584 1.0580 1.0372 1.0959 1.0965 1.0973 1.0986 1.1002 1.1019 1.0601 1.1029 1.0995 1.1046 1.1051 1.1051 1.1049 1.1045 1.1039 1.1007 1.0992 1.0768 0.0004 0.0006 0.0011 0.0022 0.0044 0.0044 0.0036 0.0075 0.0161 0.0078 0.0122 0.0158 0.0394 0.0450 0.0182 0.0259 0.0286 0.0249 0.0774 0.0326 0.0310 0.1130 0.0339 0.1531 0.1613 0.2429 0.2738 0.3523 0.5923 0.4472 0.4106 0.5775 0.4612 0.4606 0.2434 0.4888 1.6393 0.3255 0.3276 0.3307 0.3398 0.3563 0.3851 0.4278 0.4803 0.5378 0.8831 0.5925 3.7526 0.6405 3.3408 0.6752 3.1723 2.7568 2.6185 0.6876 2.4817 0.6725 2.1314 2.1615 1.9822 1.6784 1.4849 1.6277 1.4926 1.5422 2.2226 1.0119 2.3927 2.0771 1.5964 1.4237 1.0699 1.3126 1.1580 1.2535 1.2034 1.2193 1.2418 1.1855 0.9798 1.0081 1.2890 1.1378 1.0313 1.0643 1.1271 1.0992 1.1180 1.3541 1.4350 1.5245 1.6206 1.8493 1.7701 1.7808 1.7718 1.8102 1.3818 1.8066 1.3539 1.3487 1.3490 1.3502 1.3505 1.3548 1.3402 1.3712 1.3818 1.3904 1.3379 1.4021 1.4155 1.4264 1.4338 1.4385 12.9102 35.4921 5.4245 5.4253 5.4283 5.4319 5.4335 5.4397 5.4442 5.4565 5.4692 5.4756 5.4806 5.4903 5.4956 5.3937 5.7431 5.7529 5.7669 5.7856 5.8098 5.8397 5.6242 5.8753 5.8690 5.9202 5.9570 5.9888 6.0147 6.0327 6.1120 6.1022 6.1029 7.8514 0.1634 0.7423 1.4752 4.9127 1.8069 4.6537 0.0005 1.8738 2.0635 0.3802 0.4906 0.6204 0.3196 1.1729 0.1043 0.1966 0.0003 0.0292 1.2236 0.0012 0.0125 3.5001 0.0011 0.3505 2.2885 0.0615 2.0222 0.2650 0.4432 2.4838 1.0114 3.7004 0.7729 0.9677 60.2150 51.0311 8.6107 16.2882 1.6152 18.3823 0.0859 3.9082 0.0968 3.0680 0.2038 2.5824 4.9971 0.1150 2.1456 1.4861 17.8106 0.0159 0.8465 24.4825 0.0694 0.5755 3.8342 0.0015 1.6553 0.7449 3.7986 8.6186 0.3635 1.4645 0.0313 4.4778 0.3430 0.3149 8.8963 136.7698 0.0714 0.0587 50.9099 0.0162 7.0357 0.0137 11.0748 0.0197 7.1116 0.0006 0.0646 0.2317 6.9695 0.0722 0.0753 0.2010 0.0000 0.0037 0.0750 5.9654 3.9767 4.1196 0.8539 0.8006 1.6796 0.4137 0.3680 2.6412 11.2479 281.8219 41.0225 0.0335 0.0379 0.1058 0.0347 0.2362 0.0048 0.9023 0.4295 2.0893 12.3291 1.3087 1.6338 2.5810 1.3721 52.1868 127.1954 101.4017 0.0662 0.5247 2.0860 0.7423 2.2061 4.4970 0.2253 0.9143 2.3877 20.6793 7.6058 154.7307 264.8652 33.4098 0.0755 0.2699 0.8384 1.2912 1.5797 1.0869 26.6909 1.4884 5.7949 0.9072 0.0015 14.2360 1.7027 358.5702 76.0566 104.4185 55.6313 34.0529 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.18 0.00 0.00 0.20 0.00 0.00 0.31 0.00 0.00 -0.08 0.00 0.00 -0.13 0.00 0.00 -0.07 0.00 0.00 -0.12 0.00 0.00 -0.01 0.00 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 0.06 0.00 0.00 -0.15 0.00 0.00 0.08 0.00 0.00 -0.06 0.00 0.00 0.14 0.00 0.00 -0.09 0.00 0.00 0.15 0.00 0.00 -0.03 0.00 0.00 0.26 0.02 0.02 -0.06 -0.02 -0.03 -0.06 -0.01 -0.04 -0.15 0.01 0.03 -0.15 -0.02 -0.03 -0.09 0.02 0.02 -0.09 -0.01 -0.03 -0.09 0.01 0.03 -0.09 -0.03 -0.03 0.01 0.02 0.02 0.01 0.00 0.04 -0.19 0.00 -0.05 -0.19 0.03 0.02 -0.02 -0.02 -0.03 -0.02 0.00 0.04 -0.08 0.01 -0.05 -0.08 -0.03 -0.03 0.08 0.02 0.03 0.08 0.02 -0.06 -0.19 -0.02 0.06 -0.19 0.03 0.03 0.06 -0.02 -0.03 0.06 0.02 -0.06 -0.01 -0.02 0.06 -0.01 0.02 0.03 0.16 -0.03 -0.03 0.16 -0.02 0.06 -0.14 0.02 -0.06 -0.14 0.03 0.04 0.13 -0.03 -0.03 0.13 0.00 0.01 0.20 0.00 0.00 0.33 0.07 0.06 0.00 -0.03 0.11 0.00 0.02 0.22 -0.01 -0.01 -0.15 0.00 0.00 -0.16 0.00 0.01 -0.11 0.00 0.00 -0.17 0.00 -0.02 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