Gaussian 09 GINC-KIMIK2063 CBGUSER 000237453 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 236.1806999999999 0 1 AuxInfo=1/0/N:19,16,13,18,11,8,17,15,14,12,10,7,9,5,3,4,6,2,1/rA:53OOCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1s2;s4;s3;s6;s9;s7;s10;s8;s12;s14;s11;s15;s17;s18;s3;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2527.inp" -scrdir="/scratch/" chk=000237453.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000237453 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 16 16 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 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 3 3 3 3 4 4 5 5 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 19 4 6 5 6 4 5 8 20 7 21 22 23 9 24 11 25 26 13 27 28 10 29 30 12 31 32 16 33 34 14 35 36 37 38 39 15 40 41 17 42 43 44 45 46 18 47 48 19 49 50 51 52 53 1.4546 1.434 1.4408 1.4389 1.5477 1.5386 1.5362 1.1188 1.5323 1.1108 1.1047 1.1027 1.5254 1.1056 1.5338 1.1069 1.1115 1.526 1.1076 1.1108 1.5303 1.1123 1.1123 1.5349 1.1078 1.1079 1.5264 1.1101 1.107 1.5346 1.1074 1.1074 1.0963 1.0967 1.0958 1.5347 1.1071 1.1071 1.5345 1.1071 1.1071 1.0955 1.0959 1.0965 1.5352 1.1069 1.1069 1.5272 1.1076 1.1076 1.0959 1.0957 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 4 5 4 4 4 5 5 8 1 1 1 3 3 7 2 2 2 3 3 22 1 1 1 2 2 9 4 4 4 11 11 25 3 3 3 13 13 27 6 6 6 10 10 29 9 9 9 12 12 31 7 7 7 16 16 33 10 10 10 14 14 35 8 8 8 37 37 38 12 12 12 15 15 40 14 14 14 17 17 42 11 11 11 44 44 45 15 15 15 18 18 47 17 17 17 19 19 49 18 18 18 51 51 52 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 19 19 19 6 6 5 8 20 8 20 20 3 7 21 7 21 21 3 22 23 22 23 23 2 9 24 9 24 24 11 25 26 25 26 26 13 27 28 27 28 28 10 29 30 29 30 30 12 31 32 31 32 32 16 33 34 33 34 34 14 35 36 35 36 36 37 38 39 38 39 39 15 40 41 40 41 41 17 42 43 42 43 43 44 45 46 45 46 46 18 47 48 47 48 48 19 49 50 49 50 50 51 52 53 52 53 53 115.0038 114.0109 108.7012 111.3579 107.8709 111.1369 107.8365 109.8146 108.36 103.1557 107.8372 113.4038 111.1617 112.3922 110.2152 102.2438 109.0654 112.2684 112.6969 109.8202 108.8554 105.6843 109.8477 105.4972 109.5698 117.0518 111.8532 110.1959 108.5535 110.4053 109.588 106.0596 112.5615 110.2284 109.1727 109.8615 109.2286 105.54 112.1627 108.7015 108.7148 110.8911 110.8611 105.2427 111.1264 109.9457 109.9248 109.7628 109.7606 106.2001 111.6701 109.0853 110.1881 109.8774 109.7928 106.0697 111.3809 109.868 109.8609 109.9053 109.8999 105.7738 111.0982 111.6574 111.9753 107.3256 107.2679 107.2629 111.395 109.8963 109.9023 109.8383 109.8408 105.8172 111.4357 109.8631 109.8595 109.8764 109.8744 105.7766 111.7926 111.1219 111.5099 107.4834 107.4119 107.2897 111.4856 109.96 109.9624 109.7772 109.7787 105.7157 111.7217 109.8541 109.8524 109.7091 109.708 105.825 111.6049 111.1833 111.603 107.4259 107.3716 107.4242 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 4 4 4 6 6 6 5 5 5 5 5 5 8 8 8 20 20 20 4 4 4 8 8 8 20 20 20 4 4 4 5 5 5 20 20 20 1 1 1 3 3 3 21 21 21 1 1 1 2 2 2 24 24 24 4 4 4 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 10 10 10 35 35 35 36 36 36 12 12 12 40 40 40 41 41 41 14 14 14 42 42 42 43 43 43 15 15 15 47 47 47 48 48 48 17 17 17 49 49 49 50 50 50 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 4 4 4 6 6 6 5 5 5 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 3 7 21 2 9 24 3 22 23 1 9 24 1 7 21 1 7 21 1 7 21 2 22 23 2 22 23 2 22 23 13 27 28 13 27 28 13 27 28 11 25 26 11 25 26 11 25 26 10 29 30 10 29 30 10 29 30 16 33 34 16 33 34 16 33 34 37 38 39 37 38 39 37 38 39 12 31 32 12 31 32 12 31 32 14 35 36 14 35 36 14 35 36 44 45 46 44 45 46 44 45 46 15 40 41 15 40 41 15 40 41 17 42 43 17 42 43 17 42 43 18 47 48 18 47 48 18 47 48 19 49 50 19 49 50 19 49 50 51 52 53 51 52 53 51 52 53 -57.9411 -178.4294 62.4809 58.7866 171.6886 -61.1852 57.4522 176.9986 -66.7636 -57.7577 -170.7828 62.3862 53.1315 167.0192 -65.1988 175.8928 -70.2194 57.5625 -63.5424 50.3453 178.1273 -53.811 -167.0764 68.2837 -176.7055 70.0291 -54.6108 62.885 -50.3804 -175.0203 169.369 -67.5937 47.9001 -69.2792 53.758 169.2519 49.9537 172.991 -71.5152 -81.7979 154.9869 39.2409 161.2248 38.0095 -77.7364 34.0844 -89.1308 155.1232 123.4391 0.4561 -113.6066 -121.3342 115.6828 1.6201 0.7988 -122.1842 123.7531 178.8098 57.1668 -58.8922 -58.0935 -179.7365 64.2044 58.3724 -63.2706 -179.3296 -176.3406 -56.5618 63.7395 60.4171 -179.804 -59.5028 -54.9035 64.8753 -174.8234 -179.9921 -58.2669 58.2997 -58.253 63.4722 -179.9612 58.2731 179.9983 -63.4351 179.9937 57.9715 -57.9957 58.1619 -63.8603 -179.8275 -58.2024 179.7755 63.8082 60.1835 -179.7299 -60.0794 -178.6324 -58.5457 61.1047 -62.341 57.7457 177.3961 -179.9951 58.0386 -58.0215 -57.9945 -179.9608 63.9791 58.0169 -63.9494 179.9905 179.9985 57.9796 -57.9874 -58.0016 179.9795 64.0125 57.9894 -64.0296 -179.9966 179.9987 58.005 -58.004 -57.99 -179.9837 64.0073 57.9932 -64.0005 179.9905 -179.9979 58.009 -58.0073 -57.8987 -179.8918 64.0919 57.8989 -64.0943 179.8894 -60.0676 -179.9961 60.0788 62.0089 -57.9196 -177.8447 177.8588 57.9303 -61.9948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 314 318 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 81504 LenC2= 12745 LenP2D= 38691. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.33D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 314 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00204 0.00239 0.00295 0.00306 0.00310 0.00318 0.00328 0.00342 0.00401 0.00407 0.00421 0.00424 0.00554 0.01092 0.02006 0.03251 0.03343 0.03408 0.03411 0.03415 0.03421 0.03475 0.03485 0.03554 0.03588 0.03644 0.03754 0.04385 0.04637 0.04691 0.04769 0.04770 0.04777 0.04780 0.04803 0.04806 0.04831 0.04843 0.04862 0.04939 0.05396 0.05441 0.05480 0.05494 0.05550 0.05561 0.05585 0.05599 0.06099 0.06463 0.08095 0.08298 0.08312 0.08402 0.08410 0.08417 0.08432 0.08436 0.08449 0.08472 0.08595 0.10222 0.11218 0.11659 0.12176 0.12185 0.12214 0.12249 0.12272 0.12282 0.12290 0.12311 0.12369 0.12396 0.13178 0.15813 0.15953 0.15962 0.16000 0.16001 0.16009 0.16017 0.16040 0.16049 0.16147 0.17275 0.18877 0.20478 0.20709 0.21220 0.21458 0.21868 0.21905 0.21911 0.21915 0.22001 0.22325 0.22487 0.23456 0.27532 0.28783 0.28951 0.28960 0.29005 0.29007 0.29016 0.29186 0.29238 0.29546 0.29739 0.29781 0.29846 0.30683 0.31749 0.31826 0.32370 0.32429 0.32453 0.32561 0.32634 0.32726 0.32831 0.32854 0.32856 0.32863 0.32881 0.32888 0.32894 0.32901 0.32907 0.32911 0.32925 0.32928 0.32934 0.33006 0.33117 0.33190 0.33323 0.33518 0.34056 0.34080 0.34099 0.34136 0.34143 0.34161 0.34175 0.34192 0.34312 0.36260 0.38327 0.39219 0.39384 RFO step: Lambda=-3.11666084D-08. 1 2 3 0.00203479 0.00000288 0.00000000 0.00000238 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 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 2.81374 2.75656 2.78385 2.76719 2.94071 2.92717 2.93192 2.09549 2.90196 2.11393 2.08044 2.10884 2.87881 2.11766 2.92052 2.09284 2.09475 2.92211 2.09860 2.09038 2.91800 2.09137 2.09025 2.91916 2.09884 2.09122 2.91642 2.08844 2.09726 2.91986 2.09858 2.09765 2.08855 2.09070 2.08784 2.92062 2.09774 2.09822 2.92028 2.09839 2.09808 2.09202 2.08909 2.09092 2.92154 2.09823 2.09825 2.91798 2.09632 2.09622 2.09111 2.08955 2.09113 1.95096 1.92255 1.89795 1.95454 1.87870 1.93248 1.88614 1.91201 1.91415 1.84456 1.88303 2.00747 1.89222 1.91870 1.95641 1.83085 1.91137 1.95090 1.91146 1.90077 1.93517 1.89040 1.89471 1.89476 1.88412 1.96524 1.97796 1.90696 1.88825 1.90470 1.91238 1.87055 1.99296 1.90642 1.90291 1.90949 1.89191 1.85512 1.97312 1.87986 1.87906 1.92831 1.92641 1.87344 1.96393 1.91262 1.90093 1.90538 1.91791 1.86018 1.96160 1.89698 1.90547 1.92334 1.91278 1.86083 1.97525 1.91021 1.90614 1.90720 1.90682 1.85431 1.93178 1.93666 1.95769 1.88037 1.87336 1.88081 1.97783 1.90616 1.90769 1.90726 1.90678 1.85405 1.97915 1.90665 1.90660 1.90683 1.90669 1.85374 1.94259 1.94372 1.93612 1.88066 1.87821 1.87966 1.97832 1.90803 1.90848 1.90542 1.90576 1.85369 1.97251 1.90463 1.90458 1.91195 1.91220 1.85420 1.93657 1.94751 1.93674 1.88144 1.87743 1.88135 -1.00548 3.10416 1.05227 1.07840 -3.12753 -0.98853 1.00188 3.12231 -1.12330 -1.05717 -3.13180 1.01616 0.91147 2.98714 -1.14056 3.05270 -1.15481 1.00067 -1.12789 0.94779 3.10327 -0.93165 -2.98160 1.19348 -3.08613 1.14711 -0.96100 1.10294 -0.94701 -3.05511 3.13707 -1.00200 1.01834 -1.02462 1.11950 3.13985 1.05395 -3.08511 -1.06477 -1.06914 3.08609 1.05518 3.09998 0.97203 -1.05888 0.95862 -1.16932 3.08295 3.05961 0.92418 -1.09112 -1.12096 3.02679 1.01149 0.96417 -1.17126 3.09662 3.12496 0.99132 -1.03203 -1.02902 3.12053 1.09718 1.01420 -1.11944 3.14039 -3.02910 -0.94236 1.16230 1.11163 -3.08481 -0.98015 -0.90432 1.18242 -2.99610 3.13375 -1.02606 1.00267 -1.04131 1.08206 3.11079 1.02803 -3.13178 -1.10305 -3.14038 1.01114 -1.01215 1.01532 -1.11634 -3.13963 -1.01894 3.13258 1.10929 1.04184 3.14085 -1.04896 -3.12271 -1.02369 1.06968 -1.08019 1.01882 3.11220 3.14032 1.00976 -1.01181 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-0.00004 -0.00003 -0.00002 0.00001 0.00007 -0.00006 -0.00005 0.00002 0.00000 0.00003 -0.00006 0.00006 -0.00002 0.00004 0.00000 -0.00002 0.00009 0.00000 -0.00004 -0.00006 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00004 -0.00002 0.00002 -0.00001 0.00005 -0.00003 -0.00001 0.00003 0.00001 -0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00000 0.00003 0.00009 0.00009 0.00009 -0.00023 -0.00040 -0.00030 0.00046 0.00064 0.00065 -0.00009 -0.00002 -0.00007 0.00033 0.00034 0.00037 0.00052 0.00054 0.00057 0.00051 0.00052 0.00055 -0.00054 -0.00070 -0.00077 -0.00077 -0.00092 -0.00099 -0.00071 -0.00087 -0.00093 -0.00112 -0.00124 -0.00111 -0.00105 -0.00117 -0.00103 -0.00111 -0.00123 -0.00110 -0.00007 -0.00012 -0.00007 -0.00007 -0.00012 -0.00008 -0.00011 -0.00016 -0.00011 -0.00158 -0.00167 -0.00178 -0.00166 -0.00174 -0.00185 -0.00163 -0.00172 -0.00183 0.00009 0.00014 0.00012 0.00008 0.00013 0.00011 0.00009 0.00015 0.00012 -0.00018 -0.00015 -0.00019 -0.00014 -0.00011 -0.00015 -0.00016 -0.00013 -0.00018 -0.00129 -0.00132 -0.00127 -0.00122 -0.00125 -0.00120 -0.00102 -0.00105 -0.00100 -0.00035 -0.00036 -0.00035 -0.00026 -0.00027 -0.00026 -0.00031 -0.00033 -0.00032 0.00017 0.00017 0.00020 0.00019 0.00018 0.00021 0.00012 0.00012 0.00015 -0.00002 -0.00008 -0.00008 0.00001 -0.00005 -0.00005 -0.00001 -0.00007 -0.00007 -0.00039 -0.00037 -0.00034 -0.00033 -0.00031 -0.00028 -0.00032 -0.00030 -0.00028 -0.00013 -0.00020 -0.00019 -0.00012 -0.00019 -0.00018 -0.00015 -0.00022 -0.00021 -0.00039 -0.00042 -0.00041 -0.00034 -0.00037 -0.00036 -0.00034 -0.00036 -0.00036 -0.00011 -0.00011 -0.00014 -0.00007 -0.00007 -0.00010 -0.00008 -0.00008 -0.00011 2.81381 2.75673 2.78388 2.76720 2.94068 2.92711 2.93189 2.09549 2.90204 2.11392 2.08047 2.10883 2.87873 2.11765 2.92048 2.09285 2.09476 2.92207 2.09858 2.09038 2.91802 2.09135 2.09025 2.91922 2.09881 2.09123 2.91643 2.08845 2.09725 2.91987 2.09858 2.09764 2.08854 2.09068 2.08781 2.92065 2.09773 2.09820 2.92031 2.09838 2.09808 2.09201 2.08908 2.09090 2.92157 2.09822 2.09823 2.91800 2.09631 2.09621 2.09110 2.08954 2.09111 1.95093 1.92250 1.89786 1.95471 1.87864 1.93261 1.88606 1.91194 1.91414 1.84457 1.88298 2.00746 1.89224 1.91871 1.95622 1.83099 1.91130 1.95107 1.91145 1.90074 1.93517 1.89041 1.89471 1.89462 1.88417 1.96533 1.97798 1.90691 1.88824 1.90476 1.91237 1.87054 1.99275 1.90652 1.90301 1.90944 1.89195 1.85513 1.97300 1.87993 1.87892 1.92840 1.92639 1.87357 1.96392 1.91254 1.90099 1.90540 1.91788 1.86023 1.96160 1.89703 1.90551 1.92327 1.91278 1.86081 1.97533 1.91021 1.90610 1.90716 1.90680 1.85432 1.93185 1.93660 1.95764 1.88039 1.87336 1.88084 1.97777 1.90622 1.90766 1.90730 1.90678 1.85403 1.97923 1.90665 1.90656 1.90677 1.90670 1.85374 1.94259 1.94372 1.93609 1.88065 1.87821 1.87970 1.97831 1.90805 1.90847 1.90547 1.90573 1.85368 1.97255 1.90464 1.90455 1.91195 1.91218 1.85420 1.93655 1.94753 1.93671 1.88144 1.87743 1.88138 -1.00539 3.10425 1.05237 1.07816 -3.12792 -0.98883 1.00234 3.12295 -1.12265 -1.05726 -3.13182 1.01610 0.91179 2.98748 -1.14019 3.05322 -1.15427 1.00124 -1.12738 0.94831 3.10382 -0.93219 -2.98230 1.19272 -3.08689 1.14618 -0.96199 1.10223 -0.94788 -3.05605 3.13594 -1.00324 1.01723 -1.02567 1.11834 3.13881 1.05284 -3.08634 -1.06587 -1.06921 3.08597 1.05511 3.09991 0.97191 -1.05896 0.95851 -1.16948 3.08283 3.05803 0.92252 -1.09290 -1.12262 3.02505 1.00963 0.96254 -1.17297 3.09479 3.12505 0.99146 -1.03191 -1.02894 3.12066 1.09729 1.01429 -1.11930 3.14051 -3.02928 -0.94251 1.16211 1.11149 -3.08492 -0.98031 -0.90448 1.18229 -2.99628 3.13246 -1.02738 1.00140 -1.04253 1.08081 3.10960 1.02701 -3.13283 -1.10405 -3.14073 1.01078 -1.01250 1.01506 -1.11662 -3.13989 -1.01925 3.13226 1.10898 1.04201 3.14102 -1.04876 -3.12252 -1.02351 1.06989 -1.08006 1.01894 3.11235 3.14030 1.00968 -1.01189 -1.00951 -3.14012 1.12149 1.01246 -1.11815 -3.13973 -3.13878 1.01316 -1.00769 -1.00877 -3.14002 1.12232 1.01291 -1.11833 -3.13919 -3.14041 1.01281 -1.00981 -1.00924 -3.13920 1.12136 1.01176 -1.11821 -3.14083 -3.13996 1.01133 -1.00785 -1.00857 -3.14046 1.12355 1.01110 -1.12080 -3.13997 -1.03948 -3.13795 1.04673 1.08831 -1.01016 -3.10866 3.11587 1.01740 -1.08111 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000006 0.009791 0.002035 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.171699e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 3 3 3 3 4 4 5 5 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 19 4 6 5 6 4 5 8 20 7 21 22 23 9 24 11 25 26 13 27 28 10 29 30 12 31 32 16 33 34 14 35 36 37 38 39 15 40 41 17 42 43 44 45 46 18 47 48 19 49 50 51 52 53 1.489 1.4587 1.4731 1.4643 1.5562 1.549 1.5515 1.1089 1.5356 1.1186 1.1009 1.1159 1.5234 1.1206 1.5455 1.1075 1.1085 1.5463 1.1105 1.1062 1.5441 1.1067 1.1061 1.5448 1.1107 1.1066 1.5433 1.1052 1.1098 1.5451 1.1105 1.11 1.1052 1.1064 1.1048 1.5455 1.1101 1.1103 1.5453 1.1104 1.1103 1.107 1.1055 1.1065 1.546 1.1103 1.1103 1.5441 1.1093 1.1093 1.1066 1.1057 1.1066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 4 5 4 4 4 5 5 8 1 1 1 3 3 7 2 2 2 3 3 22 1 1 1 2 2 9 4 4 4 11 11 25 3 3 3 13 13 27 6 6 6 10 10 29 9 9 9 12 12 31 7 7 7 16 16 33 10 10 10 14 14 35 8 8 8 37 37 38 12 12 12 15 15 40 14 14 14 17 17 42 11 11 11 44 44 45 15 15 15 18 18 47 17 17 17 19 19 49 18 18 18 51 51 52 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 19 19 19 6 6 5 8 20 8 20 20 3 7 21 7 21 21 3 22 23 22 23 23 2 9 24 9 24 24 11 25 26 25 26 26 13 27 28 27 28 28 10 29 30 29 30 30 12 31 32 31 32 32 16 33 34 33 34 34 14 35 36 35 36 36 37 38 39 38 39 39 15 40 41 40 41 41 17 42 43 42 43 43 44 45 46 45 46 46 18 47 48 47 48 48 19 49 50 49 50 50 51 52 53 52 53 53 111.7816 110.1539 108.7448 111.987 107.6413 110.7232 108.0681 109.5499 109.6724 105.6854 107.8896 115.0196 108.416 109.9331 112.0943 104.9 109.5134 111.7784 109.5183 108.9062 110.8769 108.3117 108.5592 108.5618 107.952 112.6002 113.3287 109.2608 108.1889 109.1313 109.5715 107.1746 114.188 109.2297 109.0289 109.4055 108.3987 106.2903 113.0514 107.708 107.662 110.4843 110.375 107.3404 112.5252 109.585 108.9155 109.1702 109.8884 106.5805 112.3917 108.6888 109.1752 110.1991 109.5942 106.6176 113.1733 109.4472 109.2138 109.2743 109.2529 106.2443 110.683 110.9625 112.1676 107.7373 107.3356 107.7626 113.3211 109.215 109.3023 109.2778 109.2505 106.2291 113.3967 109.2431 109.2401 109.2531 109.2451 106.2117 111.3024 111.3667 110.9316 107.7536 107.6137 107.6966 113.3495 109.322 109.3478 109.1726 109.192 106.2084 113.0167 109.1273 109.1242 109.5468 109.561 106.2376 110.9571 111.584 110.9668 107.7986 107.5687 107.7935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 4 4 4 6 6 6 5 5 5 5 5 5 8 8 8 20 20 20 4 4 4 8 8 8 20 20 20 4 4 4 5 5 5 20 20 20 1 1 1 3 3 3 21 21 21 1 1 1 2 2 2 24 24 24 4 4 4 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 10 10 10 35 35 35 36 36 36 12 12 12 40 40 40 41 41 41 14 14 14 42 42 42 43 43 43 15 15 15 47 47 47 48 48 48 17 17 17 49 49 49 50 50 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 4 4 4 6 6 6 5 5 5 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 3 7 21 2 9 24 3 22 23 1 9 24 1 7 21 1 7 21 1 7 21 2 22 23 2 22 23 2 22 23 13 27 28 13 27 28 13 27 28 11 25 26 11 25 26 11 25 26 10 29 30 10 29 30 10 29 30 16 33 34 16 33 34 16 33 34 37 38 39 37 38 39 37 38 39 12 31 32 12 31 32 12 31 32 14 35 36 14 35 36 14 35 36 44 45 46 44 45 46 44 45 46 15 40 41 15 40 41 15 40 41 17 42 43 17 42 43 17 42 43 18 47 48 18 47 48 18 47 48 19 49 50 19 49 50 19 49 50 51 52 53 51 52 53 51 52 -57.6099 177.8552 60.2909 61.7876 -179.194 -56.6386 57.4037 178.8949 -64.3601 -60.5716 -179.4392 58.2218 52.2233 171.1508 -65.3492 174.9069 -66.1656 57.3344 -64.6232 54.3043 177.8043 -53.3793 -170.8329 68.3816 -176.8221 65.7243 -55.0611 63.1939 -54.2597 -175.0451 179.7407 -57.4102 58.3469 -58.7063 64.1428 179.8999 60.387 -176.7639 -61.0068 -61.2575 176.8202 60.4573 177.6157 55.6934 -60.6695 54.9252 -66.9971 176.64 175.3029 52.9519 -62.5167 -64.2265 173.4226 57.954 55.2428 -67.1082 177.4232 179.0471 56.7986 -59.1309 -58.9584 178.7932 62.8636 58.1091 -64.1393 179.9311 -173.5549 -53.9934 66.5949 63.6917 -176.7468 -56.1586 -51.8136 67.7479 -171.6638 179.5508 -58.7889 57.4489 -59.6627 61.9976 178.2354 58.9017 -179.438 -63.2002 -179.9307 57.934 -57.992 58.1735 -63.9618 -179.8877 -58.3808 179.4839 63.5579 59.6931 179.9575 -60.101 -178.9178 -58.6534 61.2881 -61.8903 58.3742 178.3156 179.9271 57.8551 -57.9725 -57.8411 -179.9131 64.2594 58.0102 -64.0618 -179.8893 -179.8167 58.071 -57.7168 -57.7797 -179.892 64.3201 58.054 -64.0583 -179.8461 -179.9249 58.0411 -57.847 -57.8181 -179.8521 64.2598 57.9781 -64.0559 -179.944 -179.8846 57.9687 -57.7218 -57.7672 -179.914 64.3955 57.9508 -64.196 -179.8864 -59.5515 -179.7852 59.981 62.36 -57.8737 -178.1075 178.5308 58.297 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.1806999999999 AuxInfo=1/0/N:19,16,13,18,11,8,17,15,14,12,10,7,9,5,3,4,6,2,1/rA:53OOCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1s2;s4;s3;s6;s9;s7;s10;s8;s12;s14;s11;s15;s17;s18;s3;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6666285 0.0883518 0.0797056 -9.89842 -9.89544 -9.88414 -9.88329 -9.88196 -9.87986 -9.87973 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0.62725 -0.07958 0.18195 0.49501 0.10171 -0.18536 0.01570 0.02026 0.31813 -0.00619 -0.18076 0.18631 -0.23277 -0.12476 0.01989 0.45312 0.23461 0.15581 0.22205 0.53694 -0.70756 0.10548 -0.16275 -0.91839 -0.03884 0.00489 0.05481 -0.42405 0.43664 0.39285 -0.07925 -0.35383 -0.41484 0.17387 0.11129 0.06636 0.53739 -0.83942 -0.45636 -0.33749 -0.32284 -0.49682 -1.13457 0.17422 1.06456 0.62694 -0.01300 -0.42585 -0.50427 0.13894 -0.17217 -0.36400 0.23919 0.22491 -0.05198 0.07623 -0.03936 0.00293 0.06296 -0.18439 0.19004 -0.14672 0.03322 -0.38384 -0.19161 -0.05223 -0.11705 -0.04360 0.01364 0.00695 -0.00342 -0.02323 -0.01477 -0.03982 0.03426 0.01592 0.05251 0.01350 0.06857 0.03281 -0.09314 0.03077 -0.05777 0.03818 -0.01895 0.00466 0.00910 -0.00677 0.00454 -0.00160 0.00134 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 -1.4625 0.4361 1.2761 1.9894 -112.7594 -123.6574 -120.4272 0.0769 -3.5515 -0.3337 6.1886 -4.7094 -1.4792 0.0769 -3.5515 -0.3337 -122.0459 -42.5278 -5.6455 -6.9360 -19.0399 -2.5253 -17.8074 -14.7174 0.1296 0.4189 -16178.6632 -2229.1158 -408.2699 722.8181 -136.8189 722.3884 153.7438 -53.0508 135.3893 -3011.8935 -2740.0880 -434.2300 43.0460 -22.6512 237.6239 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.1806999999999 AuxInfo=1/0/N:19,16,13,18,11,8,17,15,14,12,10,7,9,5,3,4,6,2,1/rA:53OOCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1s2;s4;s3;s6;s9;s7;s10;s8;s12;s14;s11;s15;s17;s18;s3;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6710409 0.0851925 0.0766606 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= 240 240 241 241 241 MxSgAt= 53 MxSgA2= 53. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 81504 LenC2= 12608 LenP2D= 38302. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.32D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 236 236 236 236 238 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -816.995705756629 -817.162839496556 -0.167133739928 -817.516257356515 -0.353417859959 -817.517829974245 -0.001572617730 -817.523451683734 -0.005621709489 -817.523554299256 -0.000102615521 -817.523559652701 -0.000005353445 -817.523204658508 0.000354994193 -817.523206577481 -0.000001918973 -817.523206389205 0.000000188275 -817.523206666627 -0.000000277422 -817.523206671764 -0.000000005137 -817.523206672023 -0.000000000258 -817.523206672006 0.000000000016 -817.523206672 14 8.138300670108e+02 -4.810917879434e+03 1.724971651362e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221444 IEndB= 221444 NGot= 402653184 MDV= 402515203 LenX= 402515203 LenY= 402448198 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. -5.75404136e-01 1.71576843e-01 5.02048848e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 8 8 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 1 1 0.012303862 0.017682684 -0.007305658 0.013200162 -0.020326223 -0.004169604 -0.004663979 0.001737410 0.003322143 -0.005876231 -0.003551991 -0.011285785 -0.005203043 -0.007743172 -0.007206549 -0.000303623 -0.004013075 -0.020451813 -0.004376908 0.001059055 0.002698792 -0.002511223 0.006974537 -0.000259008 0.004781419 0.000471144 0.000531259 0.001171577 -0.000781069 -0.004532539 0.004075781 0.000737091 0.000239351 -0.000588560 0.000888932 0.006784583 -0.005387227 -0.003140738 0.001076146 0.000215479 -0.000929664 -0.006629270 0.000103178 0.000835117 0.006332070 0.001743037 0.005500644 0.000426227 0.001349228 -0.000830177 -0.006043327 0.001066594 0.000060444 0.000568268 0.005814446 -0.000319284 -0.002099560 0.000907951 0.002028054 0.006145899 -0.005537033 0.000502635 0.003767779 -0.004948383 0.002034161 0.004483042 -0.004984329 0.002500739 0.007695690 0.003320834 0.000998144 0.007176211 -0.000249120 0.002454232 0.001476528 0.000578050 -0.001972388 0.003740867 0.001263301 -0.000425026 0.001539988 -0.000141712 -0.002959877 0.000580930 -0.000518235 -0.000484085 0.005816489 -0.000783990 0.002160367 0.005574185 0.000541442 0.001423840 -0.000248760 0.000445706 -0.001366567 -0.000021048 -0.001568720 -0.001023869 -0.000503444 -0.001569914 -0.000663283 0.001195734 -0.000147368 0.001984197 -0.000140007 -0.000187440 -0.001885323 0.000369317 -0.005739984 0.000053344 0.002235429 0.000377701 0.000652742 -0.006134489 0.001939280 -0.005435312 0.002285344 -0.000112646 -0.002007510 0.000257588 -0.000071562 0.002022159 -0.000209103 0.000031130 0.002043957 -0.000255006 -0.000003954 -0.002001041 0.000251165 -0.007303040 -0.000622106 0.000093532 0.001600717 0.006281937 0.002044536 0.002401741 -0.001229606 -0.005849047 -0.000028008 -0.002234262 0.000381143 0.000004557 0.002249119 -0.000166638 -0.000816030 0.001234018 -0.000135692 -0.000894108 -0.001210741 0.000157328 -0.000592402 0.006206011 0.002972351 0.006496845 -0.000454290 -0.003098856 -0.000625248 -0.005166035 0.004525291 0.020451813 0.004480956 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -817.538131047518 -817.538320579399 -0.000189531881 -817.538619469678 -0.000298890280 -817.538620044098 -0.000000574420 -817.538620421412 -0.000000377314 -817.538620701977 -0.000000280565 -817.538620727353 -0.000000025376 -817.538620727529 -0.000000000176 -817.538620727578 -0.000000000048 -817.538620727591 -0.000000000014 -817.538620728 10 8.131053714863e+02 -4.779954124780e+03 1.709913511494e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221444 IEndB= 221444 NGot= 402653184 MDV= 402515203 LenX= 402515203 LenY= 402448198 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 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 -18.757908 -18.756161 -9.982392 -9.946063 -9.938980 -9.903350 -9.900875 -9.888614 -9.888584 -9.883664 -9.883231 -9.882692 -9.880439 -9.880022 -9.879729 -9.879563 -9.879467 -9.876843 -9.874914 -0.961328 -0.898007 -0.748356 -0.723099 -0.706936 -0.704610 -0.680826 -0.660250 -0.634729 -0.629067 -0.594960 -0.576898 -0.552675 -0.536879 -0.519186 -0.510615 -0.509904 -0.504981 -0.501455 -0.446752 -0.440449 -0.423477 -0.418477 -0.400691 -0.397746 -0.393262 -0.385486 -0.379280 -0.373279 -0.366760 -0.363800 -0.357967 -0.353282 -0.341778 -0.336690 -0.332057 -0.328853 -0.324573 -0.322903 -0.309380 -0.301420 -0.301057 -0.298032 -0.293307 -0.290033 -0.284994 -0.280508 -0.279095 -0.275681 -0.271202 -0.268710 -0.265711 -0.262627 -0.257378 -0.250147 -0.212396 -0.201374 0.059178 0.066310 0.081310 0.089243 0.090583 0.094653 0.097161 0.102840 0.104720 0.111187 0.119122 0.122081 0.124825 0.127462 0.132494 0.134048 0.140627 0.146518 0.148066 0.152713 0.155068 0.157209 0.159771 0.164551 0.167114 0.169209 0.173381 0.178472 0.179551 0.182880 0.183898 0.185609 0.189057 0.195360 0.198843 0.200351 0.201869 0.202881 0.205849 0.212015 0.215122 0.217056 0.225135 0.229081 0.231979 0.237760 0.242214 0.247295 0.251050 0.253652 0.258091 0.267795 0.271830 0.275852 0.279835 0.283520 0.287049 0.289211 0.298744 0.304901 0.313978 0.315739 0.320572 0.324191 0.328105 0.329777 0.335800 0.337596 0.341409 0.351590 0.359377 0.372120 0.374894 0.379459 0.381408 0.385001 0.387884 0.405587 0.419647 0.426207 0.428896 0.440635 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15.956608 15.955849 15.958600 15.958936 15.958160 15.958079 15.958670 15.958347 15.957478 15.957695 15.957738 2.312014 2.669877 1.406242 1.329764 1.378622 1.372296 1.410515 1.434188 1.486991 1.519407 1.513914 1.494555 1.515798 1.556389 1.342262 1.376158 1.188948 1.165758 1.263529 1.491137 1.123801 1.099446 0.866596 0.949628 1.098021 1.035169 1.042352 1.145298 1.094720 1.094065 1.133249 1.203578 1.248713 1.191680 1.300762 1.130998 1.153713 1.238223 1.254700 1.284164 1.278223 1.163058 1.185571 1.479895 1.191243 1.316951 1.192791 1.135837 1.141261 1.173202 1.135962 1.026327 1.574865 1.961809 1.658564 2.122016 2.377721 1.725174 1.945766 1.147932 1.162898 0.989737 0.974317 1.086810 1.075704 1.398753 1.118454 1.159821 1.177648 1.275408 1.199155 1.083374 0.979680 1.201002 1.276294 1.137754 1.060105 0.888178 1.222342 1.579804 1.249184 1.375244 1.246913 1.226959 1.359714 1.107834 1.025290 0.970719 1.172445 1.110983 1.344285 1.362774 1.375588 1.093893 1.345639 1.334707 1.261054 1.409691 1.271493 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2.943886 2.895616 2.750192 2.838179 2.848221 2.979448 2.926034 2.934439 5.292267 5.234522 57.409633 57.418250 57.410943 57.414388 57.412551 57.401528 57.409400 57.407732 57.401033 57.389600 57.388027 57.389147 57.379330 57.372710 57.380783 57.375630 57.378318 105.843853 105.844950 8.131053714863D+02 PT8481.600S 2018-01-10T02:19:00.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13235 0.85931 0.94288 0.91349 1.02591 1.17609 1.23417 0.23520 0.33973 0.40469 1.13234 0.85935 0.94512 0.89039 1.02192 1.12625 1.29044 0.22665 0.30597 0.43325 1.17429 0.81406 0.72426 0.55446 0.86526 0.86474 0.90377 0.03776 -0.00333 0.12200 1.17444 0.81391 0.74191 0.57004 0.73064 0.90884 0.91080 -0.00526 0.04611 0.13304 1.17437 0.81407 0.74422 0.61565 0.73974 0.94642 0.91818 0.06874 0.20587 0.17969 1.17455 0.81394 0.76886 0.50164 0.85784 0.69950 0.93784 0.00817 0.03040 0.18415 1.17427 0.81412 0.72643 0.62755 0.91249 0.86412 0.89401 0.18033 0.05764 0.17305 1.17426 0.81425 0.72242 0.62513 0.86736 0.89536 0.90554 0.10208 0.13314 0.17120 1.17425 0.81413 0.72552 0.64414 0.85753 0.94463 0.87902 0.05261 0.21647 0.14176 1.17428 0.81421 0.72449 0.61156 0.86790 0.91542 0.88149 0.06820 0.21617 0.14883 1.17428 0.81428 0.72469 0.60037 0.91732 0.85688 0.88984 0.18807 0.04659 0.15224 1.17429 0.81420 0.72409 0.61270 0.86687 0.91522 0.88027 0.04427 0.20451 0.13975 1.17421 0.81435 0.72554 0.67874 0.90847 0.89445 0.91957 0.20129 0.17323 0.22768 1.17429 0.81420 0.72389 0.61197 0.86751 0.91386 0.87990 0.05039 0.21297 0.14495 1.17429 0.81420 0.72441 0.61014 0.86746 0.91406 0.88001 0.04687 0.20892 0.14171 1.17422 0.81433 0.72624 0.67564 0.91551 0.89719 0.90742 0.21716 0.17861 0.20545 1.17430 0.81422 0.72537 0.60473 0.86628 0.91377 0.87951 0.04039 0.20312 0.13892 1.17429 0.81427 0.72492 0.59900 0.86120 0.91594 0.88287 0.04815 0.19946 0.14000 1.17423 0.81433 0.72651 0.67241 0.89287 0.92102 0.90469 0.17179 0.23477 0.19781 0.50890 0.25364 0.51724 0.29497 0.51725 0.24520 0.51825 0.29604 0.52271 0.27361 0.51539 0.29843 0.50816 0.26784 0.51428 0.28528 0.51487 0.28052 0.50733 0.26821 0.50699 0.26468 0.51510 0.28592 0.51496 0.28363 0.51166 0.26344 0.51585 0.29309 0.51498 0.28909 0.51489 0.28835 0.51468 0.26352 0.51410 0.26634 0.51635 0.26037 0.51532 0.28735 0.51536 0.28782 0.51520 0.28947 0.51518 0.28920 0.51548 0.27558 0.51547 0.26537 0.51459 0.26803 0.51511 0.29288 0.51513 0.29304 0.51509 0.28820 0.51508 0.28809 0.51522 0.27183 0.51583 0.26644 0.51521 0.27176 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O 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 H H -0.263828 -0.231684 -0.057264 -0.024481 -0.406934 0.023112 -0.424006 -0.410741 -0.450060 -0.422545 -0.364549 -0.376163 -0.717527 -0.393923 -0.382073 -0.711761 -0.360606 -0.360093 -0.710430 0.237457 0.187788 0.237551 0.185713 0.203676 0.186181 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0.12482 0.12746 0.13249 0.13405 0.14063 0.14652 0.14807 0.15271 0.15507 0.15721 0.15977 0.16455 0.16711 0.16921 0.17338 0.17847 0.17955 0.18288 0.18390 0.18561 0.18906 0.19536 0.19884 0.20035 0.20187 0.20288 0.20585 0.21202 0.21512 0.21706 0.22514 0.22908 0.23198 0.23776 0.24221 0.24729 0.25105 0.25365 0.25809 0.26779 0.27183 0.27585 0.27983 0.28352 0.28705 0.28921 0.29874 0.30490 0.31398 0.31574 0.32057 0.32419 0.32811 0.32978 0.33580 0.33760 0.34141 0.35159 0.35938 0.37212 0.37489 0.37946 0.38141 0.38500 0.38788 0.40559 0.41965 0.42621 0.42890 0.44063 0.45120 0.45728 0.46524 0.47532 0.48692 0.48948 0.49252 0.49993 0.51121 0.51320 0.51778 0.52325 0.54248 0.55308 0.55450 0.58380 0.58811 0.59984 0.63048 0.64097 0.69732 0.74096 0.77425 0.82592 0.84004 0.84765 0.87063 0.87213 0.89280 0.89451 0.91158 0.92606 0.93355 0.95384 0.96260 0.96701 0.97314 0.98142 0.98581 0.99125 1.01550 1.02139 1.02703 1.03042 1.03856 1.05149 1.06008 1.07022 1.07807 1.08332 1.08770 1.09190 1.10060 1.10984 1.11581 1.11739 1.12396 1.13716 1.14964 1.16022 1.17247 1.18273 1.18929 1.18981 1.20474 1.21087 1.21350 1.24610 1.26537 1.27235 1.28471 1.30392 1.33056 1.34954 1.38565 1.45348 1.46927 1.54658 1.55587 1.77745 1.83329 22.44901 22.50027 22.53415 22.54746 22.57346 22.59180 22.60608 22.61141 22.63805 22.64926 22.66390 22.66532 22.68301 22.68824 22.69530 22.69845 22.70050 41.55872 41.58952 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 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0.17259 1.17429 0.81424 0.72279 0.61976 0.85609 0.91615 0.88561 0.05905 0.18955 0.14421 1.17429 0.81428 0.72337 0.61145 0.91044 0.84662 0.89872 0.15916 0.06552 0.15293 1.17431 0.81422 0.72360 0.61907 0.86042 0.90129 0.89023 0.05005 0.17863 0.16530 1.17425 0.81437 0.72327 0.69502 0.91507 0.86870 0.92002 0.22222 0.14143 0.23851 1.17431 0.81421 0.72341 0.61949 0.86050 0.90223 0.88831 0.05336 0.18555 0.16283 1.17431 0.81422 0.72394 0.61740 0.86099 0.90091 0.88908 0.05248 0.17717 0.16165 1.17426 0.81436 0.72466 0.68672 0.89650 0.90171 0.90122 0.19409 0.20078 0.20699 1.17432 0.81423 0.72490 0.61154 0.85998 0.90084 0.88816 0.04327 0.17763 0.15847 1.17431 0.81428 0.72452 0.60684 0.85502 0.90242 0.89102 0.05770 0.17147 0.15909 1.17427 0.81436 0.72500 0.68399 0.89049 0.90455 0.90316 0.18136 0.21210 0.20772 0.51283 0.24880 0.51390 0.31347 0.51846 0.23878 0.51274 0.30996 0.51544 0.31081 0.51431 0.29158 0.51070 0.28167 0.51288 0.28904 0.51580 0.27177 0.51085 0.27988 0.50980 0.26422 0.51394 0.30578 0.51197 0.25892 0.51193 0.25084 0.51440 0.30113 0.51402 0.29649 0.51380 0.28904 0.51080 0.27015 0.51019 0.27145 0.51311 0.26485 0.51368 0.29127 0.51387 0.29552 0.51370 0.29758 0.51366 0.29615 0.51123 0.28483 0.51134 0.27131 0.51089 0.27550 0.51353 0.29841 0.51361 0.29932 0.51422 0.29133 0.51420 0.29077 0.51098 0.27970 0.51145 0.27397 0.51095 0.27927 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O 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 H H -0.269816 -0.236687 -0.050654 -0.005573 -0.388819 0.015925 -0.427567 -0.415565 -0.455408 -0.381734 -0.356779 -0.377111 -0.712848 -0.384195 -0.372140 -0.701290 -0.353340 -0.356673 -0.696983 0.238364 0.172632 0.242769 0.177302 0.173753 0.194111 0.207626 0.198079 0.212433 0.209270 0.225978 0.180282 0.229106 0.237229 0.184468 0.189488 0.197155 0.219049 0.218352 0.222043 0.195048 0.190614 0.188718 0.190184 0.203948 0.217354 0.213608 0.188057 0.187069 0.194453 0.195038 0.209319 0.214583 0.209775 0.00000 -6.75904990e-01 4.70081131e-02 6.03088590e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7180 0.1195 1.5329 2.3055 -111.7097 -122.9829 -121.0404 2.6690 -4.0612 1.6265 6.8680 -4.4052 -2.4627 2.6690 -4.0612 1.6265 -123.1210 -70.6997 -0.9111 -13.2795 -22.7925 3.8788 -17.9880 -22.8305 1.8467 2.3670 -16475.4971 -2376.0889 -517.6878 1328.6696 -232.9923 1234.4458 338.4331 -141.8339 340.7766 -3155.9605 -2827.4716 -494.4122 151.8302 -68.9274 414.4664 0 -817.5386207 3.107E-9 1.078E-5 5.106157,-3.2751879,-1.8309692,1.9843286,-3.0194162,1.20928 C01 [X(C17H34O2)] -0.675905 0.0470081 0.6030886 @ -0.000025459 0.000033868 -0.000030524 0.000002990 0.000026770 -0.000022865 -0.000010127 -0.000016439 0.000024000 0.000009473 -0.000015112 0.000013072 -0.000018929 0.000000678 -0.000001186 0.000052374 -0.000045302 0.000040458 -0.000004518 0.000026470 -0.000011931 0.000005166 0.000018478 -0.000010021 -0.000000079 0.000018566 -0.000002286 -0.000013051 -0.000010265 0.000015210 -0.000006067 -0.000025382 0.000000967 0.000009658 0.000001751 -0.000007267 0.000006386 0.000003884 0.000006402 -0.000007258 -0.000007523 -0.000002531 -0.000000158 0.000004500 -0.000002660 -0.000002798 -0.000000176 -0.000009856 0.000000280 -0.000009348 -0.000001696 0.000003577 0.000005613 -0.000002883 0.000012219 -0.000009560 -0.000004807 0.000006745 0.000001042 0.000005213 0.000002844 0.000002495 -0.000002514 -0.000003157 -0.000012166 0.000018482 0.000006949 0.000004422 -0.000005367 0.000003051 0.000001700 -0.000006738 -0.000007452 -0.000008216 0.000004016 -0.000000865 0.000002839 0.000000241 -0.000005631 -0.000008497 0.000000042 -0.000005547 0.000005860 0.000005126 -0.000004244 -0.000000175 0.000000578 -0.000008095 -0.000009168 0.000005374 -0.000002134 0.000005274 -0.000010711 -0.000001075 0.000001697 0.000001970 -0.000000394 0.000013233 -0.000000741 0.000006124 0.000002848 -0.000003628 0.000001853 -0.000001538 -0.000002399 -0.000000533 -0.000003890 0.000005411 0.000002627 -0.000002000 0.000004516 -0.000000129 0.000007784 0.000004019 -0.000004221 0.000011802 0.000001219 0.000001620 0.000003517 0.000003403 -0.000001942 -0.000003533 -0.000007084 0.000001565 -0.000006208 -0.000001453 -0.000002651 -0.000002974 0.000000440 0.000006636 0.000002207 -0.000001958 0.000001383 0.000001757 -0.000000987 -0.000000883 -0.000001455 0.000005876 -0.000001291 0.000003753 0.000001521 0.000001846 -0.000002584 -0.000006520 -0.000001003 -0.000005817 -0.000004665 -0.000000846 -0.000004953 0.000003315 -0.000000053 -0.000001235 -0.000006181 -0.000002643 -0.000003888 0.000001361 -0.000002135 0.000004597 -0.000000774 236.1806999999999 AuxInfo=1/0/N:19,16,13,18,11,8,17,15,14,12,10,7,9,5,3,4,6,2,1/rA:53OOCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1s2;s4;s3;s6;s9;s7;s10;s8;s12;s14;s11;s15;s17;s18;s3;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000237453 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C17H34O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 236.1806999999999 0 1 AuxInfo=1/0/N:19,16,13,18,11,8,17,15,14,12,10,7,9,5,3,4,6,2,1/rA:53OOCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1s2;s4;s3;s6;s9;s7;s10;s8;s12;s14;s11;s15;s17;s18;s3;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3642.inp" -scrdir="/scratch/" chk=000237453-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 000237453 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 16 16 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 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000381 0.000074 0.085153 0.023734 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.634513e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1439.3966393728 258 592 258 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F C17H34O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.1806999999999 AuxInfo=1/0/N:19,16,13,18,11,8,17,15,14,12,10,7,9,5,3,4,6,2,1/rA:53OOCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1s2;s4;s3;s6;s9;s7;s10;s8;s12;s14;s11;s15;s17;s18;s3;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6710410 0.0851925 0.0766606 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 81504 LenC2= 12608 LenP2D= 38302. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.32D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 236 238 238 239 239 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -817.038146885715 -817.196581965088 -0.158435079373 -817.529852925714 -0.333270960626 -817.531631280717 -0.001778355003 -817.538096338645 -0.006465057928 -817.538218408223 -0.000122069578 -817.538223727751 -0.000005319528 -817.538576477023 -0.000352749272 -817.538577720754 -0.000001243731 -817.538577587107 0.000000133647 -817.538578137440 -0.000000550333 -817.538578141551 -0.000000004111 -817.538578141720 -0.000000000170 -817.538578141771 -0.000000000051 -817.538578141768 0.000000000003 -817.538578142 15 8.131055206324e+02 -4.779954182924e+03 1.709913444777e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 221884 IEndB= 221884 NGot= 402653184 MDV= 402514763 LenX= 402514763 LenY= 402447758 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652392 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= 630000000 NMat= 162 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 1.61D+02 1.98D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 2.01D+01 4.80D-01. 159 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 3.71D-02 1.28D-02. 157 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 4.22D-06 1.37D-04. 59 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 1.53D-10 9.27D-07. 3 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 6.68D-15 8.37D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 696 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.508 1.633 186.944 0.433 -1.431 152.653 295.125 3.219 286.233 -3.013 -0.627 274.014 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4948.400S 2018-01-10T02:39:55.000+01:00 -18.75792 -18.75617 -9.98240 -9.94606 -9.93899 -9.90334 -9.90087 -9.88861 -9.88858 -9.88367 -9.88323 -9.88269 -9.88044 -9.88002 -9.87973 -9.87956 -9.87947 -9.87684 -9.87491 -0.96134 -0.89802 -0.74835 -0.72310 -0.70693 -0.70461 -0.68082 -0.66025 -0.63473 -0.62907 -0.59496 -0.57690 -0.55267 -0.53688 -0.51919 -0.51062 -0.50990 -0.50498 -0.50146 -0.44676 -0.44045 -0.42348 -0.41848 -0.40069 -0.39774 -0.39326 -0.38548 -0.37928 -0.37328 -0.36676 -0.36380 -0.35797 -0.35328 -0.34178 -0.33669 -0.33206 -0.32885 -0.32457 -0.32290 -0.30938 -0.30142 -0.30106 -0.29803 -0.29331 -0.29003 -0.28499 -0.28051 -0.27910 -0.27568 -0.27120 -0.26871 -0.26571 -0.26263 -0.25738 -0.25015 -0.21241 -0.20138 0.05917 0.06631 0.08131 0.08925 0.09059 0.09466 0.09716 0.10284 0.10472 0.11118 0.11912 0.12209 0.12483 0.12746 0.13249 0.13406 0.14063 0.14652 0.14807 0.15272 0.15507 0.15721 0.15977 0.16455 0.16712 0.16921 0.17338 0.17847 0.17955 0.18288 0.18390 0.18561 0.18906 0.19536 0.19884 0.20035 0.20187 0.20288 0.20585 0.21202 0.21512 0.21706 0.22513 0.22908 0.23198 0.23776 0.24221 0.24729 0.25105 0.25365 0.25808 0.26779 0.27183 0.27585 0.27984 0.28352 0.28706 0.28921 0.29874 0.30490 0.31399 0.31575 0.32057 0.32419 0.32811 0.32978 0.33580 0.33759 0.34141 0.35159 0.35936 0.37212 0.37490 0.37946 0.38141 0.38500 0.38787 0.40559 0.41964 0.42620 0.42890 0.44063 0.45119 0.45727 0.46524 0.47530 0.48693 0.48948 0.49252 0.49993 0.51120 0.51319 0.51778 0.52324 0.54248 0.55308 0.55449 0.58379 0.58811 0.59982 0.63046 0.64097 0.69732 0.74097 0.77426 0.82594 0.84005 0.84766 0.87063 0.87214 0.89281 0.89451 0.91158 0.92606 0.93356 0.95385 0.96261 0.96702 0.97315 0.98143 0.98581 0.99126 1.01551 1.02140 1.02703 1.03042 1.03855 1.05149 1.06009 1.07022 1.07808 1.08332 1.08770 1.09191 1.10060 1.10984 1.11581 1.11740 1.12397 1.13717 1.14964 1.16022 1.17248 1.18273 1.18929 1.18981 1.20474 1.21087 1.21350 1.24610 1.26537 1.27235 1.28471 1.30393 1.33056 1.34954 1.38565 1.45348 1.46928 1.54657 1.55588 1.77745 1.83329 22.44901 22.50027 22.53415 22.54746 22.57346 22.59180 22.60608 22.61141 22.63805 22.64926 22.66390 22.66532 22.68301 22.68825 22.69530 22.69845 22.70051 41.55871 41.58951 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O 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 H H -0.269725 -0.236589 -0.050555 -0.005506 -0.388931 0.015657 -0.427536 -0.415624 -0.455376 -0.381729 -0.356634 -0.377072 -0.712764 -0.384156 -0.372096 -0.701266 -0.353306 -0.356626 -0.696934 0.238301 0.172592 0.242797 0.177318 0.173788 0.194097 0.207595 0.198083 0.212441 0.209264 0.225975 0.180275 0.229126 0.237179 0.184432 0.189474 0.197131 0.219039 0.218301 0.222030 0.195032 0.190591 0.188702 0.190160 0.203942 0.217340 0.213601 0.188040 0.187046 0.194438 0.195011 0.209302 0.214565 0.209758 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 O O C C C C C C C C C C C C C C C C C -0.269725 -0.236589 0.187746 0.167086 0.031185 0.189445 -0.025844 -0.005100 -0.020137 0.027672 0.064977 0.009533 -0.053394 0.001468 0.006766 -0.066382 0.021780 0.032823 -0.063309 0.00000 -6.59108144e-01 -2.75125790e-01 5.58802488e-01 2.39507698e+02 1.63259906e+00 1.86943966e+02 4.32956748e-01 -1.43074988e+00 1.52652979e+02 -21.4200 -8.3483 -0.0017 -0.0010 0.0015 2.9926 7.4218 15.3875 29.8632 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -16.2564 14.5189 29.7215 44.2066 55.8999 59.1669 65.2272 68.0951 81.1068 92.0796 100.5890 117.7828 133.1107 139.3939 162.7956 172.2854 177.0803 220.2346 222.0528 225.8348 226.6700 266.2705 289.3669 292.6814 318.1909 337.4279 366.1750 424.2886 442.6171 472.9144 483.2600 497.7589 527.9506 556.0971 647.4937 717.6221 722.9234 736.7554 738.1648 759.5148 770.6138 814.4649 819.1181 870.6173 879.5399 887.5281 891.5004 909.4374 929.7509 938.1595 943.7436 966.2266 992.7875 1003.4114 1007.6120 1023.9030 1035.5691 1041.7934 1050.8713 1068.1338 1073.0054 1080.4540 1081.9851 1083.2069 1094.1429 1110.1950 1121.4234 1132.0057 1140.1977 1146.1201 1172.8458 1188.8791 1210.8745 1214.8114 1226.0459 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