Gaussian 09 GINC-KIMIK2122 CBGUSER 000156305 EM64L-G09RevD.01 31-Aug-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 258.20939999999985 0 1 AuxInfo=1/0/N:21,19,20,17,18,15,16,11,9,14,13,12,10,6,5,8,4,7,3,2,1/CRV:1.3,3.3/rA:56ONCCCCCCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s1s4;s2;s5;s7s9;s6;s4;s8s11;s8;s12;s14;s15;s16;s17;s18;s20;s4;s5;s5;s6;s6;s7;s2;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s1;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4336.inp" -scrdir="/scratch/" chk=000156305.chk nprocshared=8 mem=21GB #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 000156305 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R54 R55 R56 R57 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 7 44 3 8 28 4 5 6 7 12 22 9 23 24 11 25 26 10 27 13 14 29 10 30 31 32 33 13 34 35 15 36 37 38 39 16 40 41 17 42 43 18 45 46 19 47 48 20 49 50 51 52 53 21 54 55 56 1.4242 0.9724 1.4868 1.4692 1.0188 1.5804 1.5572 1.554 1.5478 1.5395 1.1021 1.5273 1.0949 1.0994 1.5293 1.0965 1.0935 1.5264 1.0926 1.5313 1.5297 1.0962 1.5224 1.0955 1.0965 1.097 1.0965 1.5226 1.0956 1.0962 1.521 1.0944 1.0956 1.0982 1.0964 1.5257 1.0974 1.098 1.5285 1.0964 1.0924 1.5301 1.0975 1.0967 1.5204 1.0964 1.0963 1.5002 1.097 1.0966 1.0947 1.0947 1.0945 1.3376 1.087 1.0846 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 7 3 3 8 2 2 2 4 4 5 3 3 3 7 7 12 3 3 3 9 9 23 3 3 3 11 11 25 1 1 1 4 4 10 2 2 2 13 13 14 5 5 5 10 10 30 7 7 7 9 9 32 6 6 6 13 13 34 4 4 4 15 15 36 8 8 8 11 11 38 8 8 8 16 16 40 12 12 12 17 17 42 14 14 14 18 18 45 15 15 15 19 19 47 16 16 16 20 20 49 17 17 17 51 51 52 18 18 21 20 20 55 1 2 2 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 20 20 20 21 21 21 44 8 28 28 4 5 6 5 6 6 7 12 22 12 22 22 9 23 24 23 24 24 11 25 26 25 26 26 4 10 27 10 27 27 13 14 29 14 29 29 10 30 31 30 31 31 9 32 33 32 33 33 13 34 35 34 35 35 15 36 37 36 37 37 11 38 39 38 39 39 16 40 41 40 41 41 17 42 43 42 43 43 18 45 46 45 46 46 19 47 48 47 48 48 20 49 50 49 50 50 51 52 53 52 53 53 21 54 54 55 56 56 107.7246 114.8379 109.3324 107.893 107.4942 108.7018 108.5191 107.6644 112.6113 111.7037 113.7469 114.9403 105.8848 109.2821 105.6487 106.6033 113.8027 111.8435 109.2089 107.6796 108.09 105.8518 113.4296 110.0956 111.5209 107.0816 108.048 106.3225 110.751 109.768 107.2391 112.1041 111.351 105.3877 111.3033 108.6289 109.9243 110.3152 109.1452 107.4446 111.3237 110.4442 109.183 110.2541 109.1198 106.3776 112.0867 109.3609 110.2358 109.0906 108.6726 107.2675 110.5411 110.4132 109.6164 110.0482 109.6364 106.5007 110.7664 110.9697 110.8564 108.1706 109.1364 106.8157 111.2696 110.1322 110.1336 109.0593 109.4145 106.7173 111.1971 109.4863 110.3402 109.3255 109.7026 106.6785 110.5971 110.3126 112.0067 109.9096 106.1565 107.7359 110.9632 109.6746 110.8522 109.8308 108.4559 106.9736 111.496 110.0263 109.8827 108.9915 109.1174 107.2222 111.2969 109.7399 109.6611 110.6111 108.4754 106.9467 111.0609 110.9972 110.2441 108.306 108.0491 108.0752 123.9871 117.405 118.6001 120.4086 121.575 118.0164 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 44 44 44 8 8 8 28 28 28 3 3 3 28 28 28 2 2 2 5 5 5 6 6 6 2 2 2 4 4 4 6 6 6 2 2 2 4 4 4 5 5 5 3 3 3 12 12 12 22 22 22 3 3 3 7 7 7 22 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 1 1 1 4 4 4 27 27 27 2 2 2 14 14 14 29 29 29 2 2 2 13 13 13 29 29 29 5 5 5 30 30 30 31 31 31 6 6 6 34 34 34 35 35 35 4 4 4 36 36 36 37 37 37 8 8 8 40 40 40 41 41 41 12 12 12 42 42 42 43 43 43 14 14 14 45 45 45 46 46 46 15 15 15 47 47 47 48 48 48 16 16 49 49 50 50 18 18 54 54 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 7 7 7 3 3 3 3 3 3 8 8 8 8 8 8 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 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 4 10 27 4 5 6 4 5 6 13 14 29 13 14 29 7 12 22 7 12 22 7 12 22 9 23 24 9 23 24 9 23 24 11 25 26 11 25 26 11 25 26 1 10 27 1 10 27 1 10 27 15 36 37 15 36 37 15 36 37 10 30 31 10 30 31 10 30 31 13 34 35 13 34 35 13 34 35 9 32 33 9 32 33 9 32 33 11 38 39 11 38 39 11 38 39 16 40 41 16 40 41 16 40 41 7 32 33 7 32 33 7 32 33 8 38 39 8 38 39 8 38 39 17 42 43 17 42 43 17 42 43 18 45 46 18 45 46 18 45 46 19 47 48 19 47 48 19 47 48 20 49 50 20 49 50 20 49 50 51 52 53 51 52 53 51 52 53 21 54 21 54 21 54 55 56 55 56 178.9432 -56.7404 57.2603 177.1268 -66.6041 55.0731 55.7158 171.9848 -66.338 -57.453 -179.1012 63.5962 64.7399 -56.9082 -174.2108 168.315 -64.6388 52.7469 51.3658 178.412 -64.2024 -72.2111 54.8351 172.2207 -170.2168 67.4785 -49.3479 -54.0572 -176.3619 66.8116 70.0707 -52.234 -169.0605 -52.5719 67.3903 -174.8373 -171.449 -51.4868 66.2856 67.2482 -172.7896 -55.0172 70.6569 -52.3165 -170.1088 -59.2819 177.7448 59.9524 -173.6361 63.3906 -54.4018 172.2755 52.11 -66.4159 -58.4381 -178.6036 62.8705 55.2975 -64.868 176.6061 57.3466 -65.4817 177.8835 -178.0826 59.0892 -57.5456 -64.1463 173.0255 56.3907 52.9723 -69.0376 173.9379 -68.6898 169.3004 52.2759 177.1457 55.1359 -61.8886 -70.722 168.1661 50.4651 52.8048 -68.3071 173.9919 174.0934 52.9815 -64.7195 54.6674 -66.3916 176.1758 175.3293 54.2703 -63.1623 -66.837 172.104 54.6714 -59.2969 179.7895 62.6693 178.4528 57.5392 -59.5811 59.5772 -61.3364 -178.4567 -54.9766 66.2911 -177.06 67.9607 -170.7716 -54.1227 -175.5507 -54.2831 62.3659 -52.6868 68.9987 -174.6135 69.5374 -168.7771 -52.3894 -173.6405 -51.955 64.4328 178.8447 -59.3504 60.6471 -59.3331 62.4717 -177.5308 56.5271 178.3319 -61.6706 178.5242 -59.9554 57.9462 -60.4678 61.0526 178.9542 56.1884 177.7088 -64.3896 -178.6201 -57.5684 60.2667 59.3382 -179.6101 -61.775 -56.9088 64.1429 -178.022 -178.6421 -55.8701 61.3274 59.9291 -177.2989 -60.1014 -56.6554 66.1166 -176.6859 60.6227 -59.9288 -179.6488 -61.0308 178.4177 58.6977 -177.819 61.6295 -58.0905 122.2298 -58.8021 -0.0402 178.928 -117.0407 61.9275 179.4921 -0.5558 0.5354 -179.5124 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 336 336 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 56 56 56 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= 19306 NPrTT= 94941 LenC2= 16963 LenP2D= 52097. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 8.61D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 336 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00285 0.00359 0.00385 0.00391 0.00417 0.00495 0.00528 0.00562 0.00626 0.00656 0.00749 0.00819 0.00893 0.01379 0.01657 0.01843 0.01991 0.02169 0.02506 0.02914 0.02915 0.03220 0.03327 0.03425 0.03529 0.03561 0.03565 0.03590 0.03802 0.03983 0.04108 0.04165 0.04308 0.04547 0.04665 0.04715 0.04816 0.04831 0.04844 0.04862 0.04870 0.04887 0.04932 0.05088 0.05159 0.05365 0.05467 0.05535 0.05616 0.05630 0.05679 0.05914 0.06340 0.06357 0.06631 0.07290 0.07461 0.07889 0.07962 0.08105 0.08184 0.08218 0.08322 0.08364 0.08406 0.08431 0.08483 0.08528 0.08593 0.08695 0.09391 0.09471 0.10333 0.11463 0.12081 0.12156 0.12200 0.12251 0.12315 0.12387 0.12652 0.12887 0.14052 0.14831 0.15626 0.15814 0.15941 0.15996 0.16000 0.16000 0.16014 0.16082 0.16376 0.17440 0.19313 0.19945 0.20539 0.21501 0.21912 0.21916 0.21956 0.21979 0.22466 0.23661 0.25733 0.26675 0.27213 0.28408 0.28694 0.28936 0.29073 0.29171 0.29315 0.29407 0.29513 0.29573 0.29740 0.29820 0.30225 0.30761 0.32136 0.32348 0.33346 0.33428 0.33671 0.33757 0.33893 0.33947 0.33970 0.33982 0.34018 0.34040 0.34064 0.34070 0.34076 0.34081 0.34083 0.34095 0.34103 0.34121 0.34146 0.34184 0.34203 0.34226 0.34259 0.34277 0.34287 0.34370 0.34457 0.34517 0.34605 0.34871 0.35026 0.35067 0.35195 0.35468 0.35584 0.39318 0.44545 0.52797 0.58338 RFO step: Lambda=-2.91535811D-08. 1 2 0.00058288 0.00000029 0.00000021 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 R54 R55 R56 R57 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 2.80997 1.87212 2.85351 2.82212 1.95311 2.97816 2.94980 2.95327 2.92969 2.94097 2.10324 2.91463 2.08908 2.09539 2.92639 2.09360 2.08586 2.91171 2.10149 2.93617 2.92082 2.09719 2.91194 2.09187 2.09204 2.09650 2.09746 2.92296 2.09570 2.09284 2.92351 2.09772 2.08964 2.10033 2.09552 2.91801 2.09671 2.10263 2.92132 2.09886 2.09542 2.93291 2.09777 2.08854 2.91798 2.09589 2.09645 2.86102 2.09357 2.10137 2.09129 2.09110 2.08929 2.56467 2.08360 2.07134 2.07403 1.88517 2.02189 1.91409 1.89261 1.85043 1.86347 1.92909 1.89635 1.96685 1.95202 1.99167 2.00133 1.81796 1.92159 1.83935 1.87780 1.98780 1.92500 1.86440 1.90935 1.91262 1.85993 1.96579 1.89135 1.92341 1.89018 1.93878 1.84969 1.88607 1.93305 1.88901 1.97269 1.88509 1.89571 1.96240 1.90482 1.87313 1.95250 1.88465 1.88289 1.92142 1.92675 1.91429 1.91226 1.92157 1.86687 1.94304 1.89237 1.91582 1.90857 1.93927 1.86242 1.94376 1.92585 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-0.00002 -0.00004 -0.00002 -0.00003 -0.00004 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00001 -0.00006 -0.00001 0.00000 -0.00005 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00017 -0.00002 -0.00003 -0.00006 -0.00005 -0.00009 -0.00002 -0.00001 -0.00002 0.00018 -0.00012 0.00002 -0.00010 0.00009 0.00004 0.00007 0.00004 0.00001 -0.00011 0.00008 -0.00002 -0.00001 0.00001 -0.00004 -0.00002 0.00002 0.00003 -0.00001 -0.00002 0.00002 0.00010 -0.00001 0.00003 -0.00011 0.00004 -0.00013 -0.00004 0.00004 0.00002 0.00008 -0.00003 -0.00005 0.00001 0.00000 0.00010 -0.00003 -0.00003 0.00000 -0.00008 0.00009 0.00006 -0.00004 -0.00004 0.00000 0.00004 0.00000 0.00003 -0.00003 0.00001 0.00009 0.00009 -0.00010 -0.00009 0.00000 -0.00001 -0.00003 -0.00010 0.00004 0.00006 0.00004 0.00000 0.00015 -0.00007 0.00004 -0.00003 -0.00009 -0.00008 0.00004 0.00002 0.00004 0.00005 -0.00007 0.00005 0.00004 -0.00008 -0.00002 0.00003 -0.00002 0.00009 -0.00003 -0.00007 -0.00001 0.00005 -0.00004 0.00001 0.00001 -0.00002 0.00002 0.00002 -0.00005 0.00000 0.00003 0.00002 -0.00003 -0.00002 -0.00001 0.00001 -0.00003 0.00002 0.00004 0.00000 -0.00004 -0.00020 -0.00021 -0.00028 -0.00018 -0.00026 -0.00011 -0.00006 -0.00014 0.00000 0.00018 0.00020 0.00019 0.00008 0.00010 0.00010 -0.00008 -0.00005 -0.00001 0.00005 0.00009 0.00012 -0.00015 -0.00011 -0.00008 0.00015 0.00001 0.00008 0.00004 -0.00010 -0.00003 0.00013 -0.00001 0.00005 -0.00011 -0.00010 -0.00014 -0.00002 -0.00001 -0.00005 -0.00012 -0.00011 -0.00015 -0.00022 -0.00023 -0.00010 -0.00023 -0.00023 -0.00010 -0.00038 -0.00038 -0.00025 -0.00009 -0.00002 -0.00013 -0.00016 -0.00010 -0.00020 -0.00002 0.00004 -0.00007 -0.00006 -0.00001 0.00006 0.00004 0.00009 0.00016 0.00007 0.00012 0.00018 0.00021 0.00024 0.00025 0.00024 0.00026 0.00027 0.00022 0.00024 0.00025 0.00029 0.00019 0.00028 0.00027 0.00017 0.00027 0.00022 0.00013 0.00022 -0.00005 -0.00008 -0.00005 -0.00017 -0.00019 -0.00017 -0.00003 -0.00006 -0.00003 -0.00047 -0.00063 -0.00057 -0.00045 -0.00061 -0.00055 -0.00055 -0.00070 -0.00064 -0.00008 -0.00004 0.00000 -0.00016 -0.00012 -0.00008 -0.00014 -0.00010 -0.00006 -0.00011 -0.00012 -0.00001 -0.00014 -0.00015 -0.00004 -0.00015 -0.00017 -0.00006 -0.00093 -0.00091 -0.00095 -0.00088 -0.00086 -0.00091 -0.00098 -0.00096 -0.00101 -0.00007 -0.00004 -0.00008 0.00015 0.00018 0.00013 0.00004 0.00008 0.00003 -0.00051 -0.00048 -0.00059 -0.00054 -0.00051 -0.00061 -0.00051 -0.00048 -0.00058 -0.00006 -0.00002 -0.00008 -0.00014 -0.00009 -0.00015 -0.00011 -0.00007 -0.00013 0.00011 0.00012 0.00010 0.00009 0.00011 0.00009 0.00011 0.00013 0.00011 0.00037 0.00032 0.00033 0.00028 0.00036 0.00031 -0.00002 -0.00005 0.00003 -0.00001 2.80981 1.87211 2.85359 2.82222 1.95313 2.97824 2.94989 2.95319 2.92976 2.94082 2.10323 2.91468 2.08906 2.09535 2.92631 2.09361 2.08584 2.91167 2.10152 2.93615 2.92080 2.09718 2.91184 2.09186 2.09201 2.09651 2.09744 2.92290 2.09570 2.09281 2.92359 2.09770 2.08960 2.10031 2.09549 2.91797 2.09669 2.10265 2.92132 2.09886 2.09541 2.93287 2.09777 2.08855 2.91793 2.09588 2.09645 2.86097 2.09356 2.10136 2.09128 2.09109 2.08926 2.56465 2.08358 2.07132 2.07402 1.88534 2.02187 1.91406 1.89255 1.85038 1.86338 1.92907 1.89634 1.96683 1.95220 1.99155 2.00135 1.81786 1.92169 1.83939 1.87788 1.98784 1.92501 1.86429 1.90943 1.91260 1.85992 1.96580 1.89131 1.92339 1.89020 1.93881 1.84969 1.88605 1.93307 1.88911 1.97268 1.88512 1.89560 1.96244 1.90469 1.87308 1.95253 1.88467 1.88297 1.92140 1.92670 1.91430 1.91226 1.92167 1.86683 1.94301 1.89237 1.91574 1.90866 1.93932 1.86238 1.94371 1.92585 1.90820 1.90935 1.92129 1.85333 1.98549 1.92636 1.90260 1.87803 1.90719 1.85995 1.93584 1.89921 1.91834 1.91205 1.92859 1.86835 1.98730 1.89510 1.89875 1.91429 1.91143 1.85203 1.97021 1.91138 1.92086 1.90548 1.89466 1.85777 1.96459 1.90516 1.90406 1.90783 1.92161 1.85745 1.96990 1.90436 1.90534 1.91333 1.91274 1.85457 1.96909 1.91432 1.89235 1.91645 1.90682 1.86155 1.93553 1.93701 1.94801 1.87747 1.88135 1.88167 2.19289 2.01586 2.07440 2.12519 2.12006 2.03794 3.09756 -1.01611 1.06014 3.02408 -1.23939 0.88752 0.87538 2.89509 -1.26118 -0.91547 -3.09261 1.15448 1.24448 -0.93266 -2.96876 2.85092 -1.19283 0.85471 0.85370 3.09313 -1.14251 -1.31990 0.91953 2.96707 -2.92733 1.20122 -0.81333 -0.93862 -3.09326 1.17538 1.24360 -0.91103 -2.92558 -0.88822 1.20254 -3.06399 -2.95506 -0.86429 1.15235 1.18550 -3.00692 -0.99028 1.26798 -0.87760 -2.97521 -1.01134 3.12626 1.02865 -3.03174 1.10586 -0.99175 2.76668 0.65376 -1.38342 -1.24240 2.92787 0.89069 0.75364 -1.35928 2.88673 1.02415 -1.08922 3.14121 -3.09597 1.07385 -0.97890 -1.06271 3.10710 1.05435 0.93918 -1.18481 3.06620 -1.15222 3.00696 0.97479 3.10648 0.98248 -1.04969 -1.19338 2.98948 0.96123 0.92587 -1.17446 3.08047 3.01747 0.91715 -1.11110 0.91422 -1.19029 3.05212 3.06481 0.96030 -1.08048 -1.14892 3.02976 0.98898 -1.11509 3.03015 1.02187 2.98518 0.84723 -1.16105 0.91471 -1.22323 3.05167 -0.98312 1.10758 -3.12422 1.13888 -3.05361 -1.00223 -3.09577 -1.00508 1.04631 -0.93444 1.16244 -3.06638 1.19911 -2.98719 -0.93283 -3.05386 -0.95697 1.09739 -3.08072 -0.95386 1.08268 -0.94101 1.18585 -3.06080 1.07191 -3.08441 -1.04788 3.07239 -1.08912 0.93394 -1.08342 1.03825 3.06131 0.94241 3.06408 -1.19603 -3.12682 -0.99514 1.02475 1.02618 -3.12533 -1.10544 -0.99227 1.13941 -3.12389 3.07723 -1.06364 0.96282 0.95708 3.09939 -1.15733 -1.07742 1.06490 3.09137 1.03978 -1.04601 3.13777 -1.08685 3.11055 1.01115 -3.11595 1.08145 -1.01796 2.14584 -0.98722 0.00471 -3.12835 -2.03119 1.11894 -3.13640 0.00298 -0.00360 3.13578 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000006 0.003558 0.000583 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.096190e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 7 44 3 8 28 4 5 6 7 12 22 9 23 24 11 25 26 10 27 13 14 29 10 30 31 32 33 13 34 35 15 36 37 38 39 16 40 41 17 42 43 18 45 46 19 47 48 20 49 50 51 52 53 21 54 55 56 1.487 0.9907 1.51 1.4934 1.0335 1.576 1.561 1.5628 1.5503 1.5563 1.113 1.5424 1.1055 1.1088 1.5486 1.1079 1.1038 1.5408 1.1121 1.5538 1.5456 1.1098 1.5409 1.107 1.1071 1.1094 1.1099 1.5468 1.109 1.1075 1.5471 1.1101 1.1058 1.1114 1.1089 1.5441 1.1095 1.1127 1.5459 1.1107 1.1088 1.552 1.1101 1.1052 1.5441 1.1091 1.1094 1.514 1.1079 1.112 1.1067 1.1066 1.1056 1.3572 1.1026 1.0961 1.0975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 7 3 3 8 2 2 2 4 4 5 3 3 3 7 7 12 3 3 3 9 9 23 3 3 3 11 11 25 1 1 1 4 4 10 2 2 2 13 13 14 5 5 5 10 10 30 7 7 7 9 9 32 6 6 6 13 13 34 4 4 4 15 15 36 8 8 8 11 11 38 8 8 8 16 16 40 12 12 12 17 17 42 14 14 14 18 18 45 15 15 15 19 19 47 16 16 16 20 20 49 17 17 17 51 51 52 18 18 21 20 20 55 1 2 2 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 20 20 20 21 21 21 44 8 28 28 4 5 6 5 6 6 7 12 22 12 22 22 9 23 24 23 24 24 11 25 26 25 26 26 4 10 27 10 27 27 13 14 29 14 29 29 10 30 31 30 31 31 9 32 33 32 33 33 13 34 35 34 35 35 15 36 37 36 37 37 11 38 39 38 39 39 16 40 41 40 41 41 17 42 43 42 43 43 18 45 46 45 46 46 19 47 48 47 48 48 20 49 50 49 50 50 51 52 53 52 53 53 21 54 54 55 56 56 108.0122 115.8457 109.669 108.4387 106.0216 106.7689 110.5287 108.6528 112.6924 111.8426 114.1142 114.6678 104.1612 110.0992 105.3872 107.5902 113.8928 110.2943 106.8221 109.3978 109.5852 106.5662 112.6313 108.3665 110.2031 108.2992 111.0842 105.9795 108.0638 110.7559 108.2321 113.0267 108.0077 108.6162 112.4374 109.138 107.3222 111.8697 107.9825 107.8816 110.0895 110.3949 109.6809 109.5642 110.0979 106.9635 111.328 108.425 109.7682 109.3527 111.1118 106.709 111.369 110.3433 109.3295 109.3976 110.0801 106.1897 113.7597 110.3669 109.0056 107.6093 109.2788 106.5675 110.9162 108.8184 109.9184 109.5501 110.4966 107.0461 113.8641 108.5726 108.7942 109.6787 109.5185 106.1184 112.8893 109.5116 110.0562 109.174 108.5526 106.4464 112.5596 109.1549 109.0996 109.3119 110.0987 106.425 112.862 109.114 109.1719 109.6263 109.5891 106.2609 112.8201 109.682 108.4248 109.8029 109.2512 106.6615 110.8974 110.9811 111.6117 107.5727 107.7945 107.812 125.643 115.502 118.8533 121.7621 121.4701 116.7677 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 44 44 44 8 8 8 28 28 28 3 3 3 28 28 28 2 2 2 5 5 5 6 6 6 2 2 2 4 4 4 6 6 6 2 2 2 4 4 4 5 5 5 3 3 3 12 12 12 22 22 22 3 3 3 7 7 7 22 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 1 1 1 4 4 4 27 27 27 2 2 2 14 14 14 29 29 29 2 2 2 13 13 13 29 29 29 5 5 5 30 30 30 31 31 31 6 6 6 34 34 34 35 35 35 4 4 4 36 36 36 37 37 37 8 8 8 40 40 40 41 41 41 12 12 12 42 42 42 43 43 43 14 14 14 45 45 45 46 46 46 15 15 15 47 47 47 48 48 48 16 16 49 49 50 50 18 18 54 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 7 7 7 3 3 3 3 3 3 8 8 8 8 8 8 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 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 4 10 27 4 5 6 4 5 6 13 14 29 13 14 29 7 12 22 7 12 22 7 12 22 9 23 24 9 23 24 9 23 24 11 25 26 11 25 26 11 25 26 1 10 27 1 10 27 1 10 27 15 36 37 15 36 37 15 36 37 10 30 31 10 30 31 10 30 31 13 34 35 13 34 35 13 34 35 9 32 33 9 32 33 9 32 33 11 38 39 11 38 39 11 38 39 16 40 41 16 40 41 16 40 41 7 32 33 7 32 33 7 32 33 8 38 39 8 38 39 8 38 39 17 42 43 17 42 43 17 42 43 18 45 46 18 45 46 18 45 46 19 47 48 19 47 48 19 47 48 20 49 50 20 49 50 20 49 50 51 52 53 51 52 53 51 52 53 21 54 21 54 21 54 55 56 55 177.4884 -58.2064 60.7579 173.2771 -70.9971 50.8574 50.159 165.8847 -72.2607 -52.4628 -177.2047 66.1357 71.2988 -53.4431 -170.1026 163.3505 -68.3416 48.9719 48.9102 177.2181 -65.4683 -75.6163 52.6917 170.0052 -167.7327 68.8239 -46.6049 -53.7818 -177.2251 67.3461 71.2458 -52.1976 -167.6264 -50.885 68.9065 -175.5459 -169.3111 -49.5196 66.0281 67.9309 -172.2776 -56.7299 72.6628 -50.2699 -170.4614 -57.9325 179.1348 58.9433 -173.6844 63.3829 -56.8086 158.5238 37.4591 -79.2566 -71.1754 167.7599 51.0442 43.1814 -77.8832 165.401 58.6829 -62.4071 179.9751 -177.3883 61.5217 -56.0961 -60.893 178.017 60.3992 53.7992 -67.8985 175.6663 -66.0312 172.2711 55.8359 177.9756 56.2779 -60.1573 -68.3922 171.2737 55.0579 53.0328 -67.3014 176.4828 172.8757 52.5416 -63.6742 52.3837 -68.1944 174.8765 175.61 55.0319 -61.8972 -65.8263 173.5956 56.6665 -63.8627 173.6508 58.5812 171.0642 48.5777 -66.4919 52.4405 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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0.01433 -0.74485 0.11784 -0.12659 -0.08311 0.18971 0.05285 -0.00987 0.06385 -0.21039 0.11385 0.43917 -0.03045 -0.15286 -0.02371 -0.04121 -0.01727 0.02453 -0.03820 0.00339 -0.00104 0.02030 -0.00587 -0.00322 -0.00061 0.00043 0.00011 -0.00006 -0.00034 -0.00020 0.00145 0.00080 0.00022 -0.00593 0.00227 -0.00203 -0.00502 -0.00163 0.00097 0.00016 0.00079 0.00005 0.00002 0.00010 0.00002 -0.00003 0.00025 -0.00074 -0.00002 0.00000 0.00161 0.00004 0.00000 -0.00055 0.00097 -0.00004 0.00000 0.00001 -0.00004 0.00009 0.00035 0.00000 0.00001 -0.00011 -0.00052 -0.00050 0.00360 -0.00141 -0.00092 0.00482 0.00300 0.01116 -0.00805 0.01536 0.02367 0.00191 0.02073 0.01375 -0.00167 0.00524 0.00994 -0.01532 -0.06146 -0.00358 0.00124 0.00189 0.00815 -0.01053 -0.00603 -0.00058 0.00190 -0.03270 -0.03366 -0.02776 -0.01675 -0.03089 -0.00035 0.04844 0.00846 -0.03425 -0.01844 -0.03134 0.02557 0.00830 0.03206 -0.09170 -0.00991 0.02135 0.07025 -0.01941 0.03019 0.02010 -0.01563 0.00202 -0.01116 0.01978 -0.04639 -0.00059 0.02943 0.01142 -0.00828 0.00541 -0.00109 -0.01011 -0.00535 0.00182 -0.02066 -0.02372 -0.00569 0.03239 0.06374 -0.14286 -0.07014 0.09067 0.07478 0.25676 -0.36164 0.34948 0.31931 0.28949 0.17054 0.12979 0.07553 0.00428 -0.17247 0.02196 -0.01611 -0.13649 -0.20178 -0.12331 0.39985 0.13807 -0.30229 -0.00277 -0.01918 -0.05501 -0.25268 0.44025 -0.21515 0.01066 -0.36235 -0.07972 0.38718 -0.58980 -0.03396 -0.03722 -0.17454 -0.56896 -0.39519 -0.44824 -0.87733 0.32663 -0.26120 0.68391 -0.08917 -0.03393 -0.13909 0.20061 0.47081 -0.02002 -0.24159 -0.61144 0.34769 0.05959 0.81335 0.35779 0.43902 0.31610 -0.41151 -0.05938 0.81948 -0.36954 -1.09897 -0.00959 -0.18173 -0.39482 0.01774 -0.61759 -0.53368 0.07913 0.17170 -0.10382 0.04941 -0.52643 0.04146 0.01185 0.14991 0.05295 -0.18420 -0.38424 -0.18561 0.02140 0.24275 -0.05879 -0.14284 -0.31040 0.47626 -0.01116 0.18221 0.07430 -0.87160 -1.38847 0.76439 0.06042 1.14125 0.71677 0.08916 1.73634 0.01483 -0.39142 0.76172 0.00031 0.23789 0.08523 0.04887 -0.71291 -0.10072 0.10410 0.24499 -0.03723 0.18155 0.06894 -0.33512 0.09358 -0.67684 -0.10758 0.02739 0.13280 0.21676 0.06543 -0.07177 0.17669 0.12359 -0.52895 0.13216 -0.01312 -0.28743 0.01070 -0.10348 -0.04574 0.54241 0.34821 0.44892 -0.08378 -0.67460 -0.48087 0.03008 0.21339 0.00604 0.43541 -0.35339 -0.12843 -0.18134 0.11397 0.51742 -1.04936 0.80853 0.38421 0.88004 1.27868 -0.02848 1.79050 -0.24461 0.09603 0.49850 -0.86391 -0.15019 0.15271 0.07719 0.57652 -0.46438 -2.24612 0.16628 0.38254 -0.00514 0.14096 0.04916 -0.05349 0.07991 0.02521 -0.02534 -0.03156 0.00947 -0.00798 -0.00307 0.02059 -0.00297 0.01461 0.02767 0.00709 -0.02736 -0.00856 0.00375 0.04174 -0.01978 0.02238 0.06148 0.01912 -0.01178 -0.00055 -0.00438 -0.00123 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 -1.5771 0.9050 0.5945 1.9131 -131.1733 -132.1792 -129.4774 2.0842 -6.9078 3.0396 -0.2300 -1.2359 1.4659 2.0842 -6.9078 3.0396 -93.9147 28.2969 9.0661 6.4991 44.3438 28.8097 2.8173 4.9106 1.1713 -2.4627 -7314.9808 -3682.0987 -1340.0789 17.0075 -81.9677 -113.6202 2.1594 32.7042 -10.5023 -1825.7721 -1364.8953 -823.3837 25.1201 -2.1351 -33.9875 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.20939999999985 AuxInfo=1/0/N:21,19,20,17,18,15,16,11,9,14,13,12,10,6,5,8,4,7,3,2,1/CRV:1.3,3.3/rA:56ONCCCCCCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s1s4;s2;s5;s7s9;s6;s4;s8s11;s8;s12;s14;s15;s16;s17;s18;s20;s4;s5;s5;s6;s6;s7;s2;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s1;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2940413 0.1663841 0.1307121 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= 270 270 271 271 271 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 19306 NPrTT= 94941 LenC2= 16843 LenP2D= 51646. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 9.72D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 268 268 269 269 270 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -873.163673771205 -873.333338337791 -0.169664566586 -873.729651233538 -0.396312895747 -873.735522242477 -0.005871008939 -873.741609420853 -0.006087178377 -873.741777980073 -0.000168559220 -873.741813163336 -0.000035183263 -873.742486636080 -0.000673472744 -873.742488220024 -0.000001583943 -873.742488033187 0.000000186837 -873.742488574425 -0.000000541238 -873.742488607052 -0.000000032627 -873.742488608023 -0.000000000971 -873.742488608181 -0.000000000158 -873.742488608170 0.000000000010 -873.742488608 15 8.702548707883e+02 -5.687282921778e+03 2.115298878311e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785189132. IVT= 257782 IEndB= 257782 NGot= 2818572288 MDV= 2044477037 LenX= 2044477037 LenY= 2044398196 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.20493633e-01 3.56037360e-01 2.33901908e-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 54 55 56 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005293922 0.008246176 -0.034428903 -0.000841488 -0.001475613 0.016400967 -0.010334477 0.000172008 0.003358214 -0.003207277 0.006806526 -0.005733938 0.000400452 -0.000181646 -0.000997869 -0.007837294 0.007371267 0.001530245 0.015534308 0.000947231 0.021618283 0.006661061 -0.003373500 -0.013375546 0.001003263 0.003188203 0.000246199 0.004578741 0.004243668 0.002532206 0.000592879 -0.000216758 0.000369874 -0.001521539 0.007514986 0.006727210 0.003033396 0.010188018 -0.002276137 -0.001398189 0.001641967 0.009654609 -0.001589145 -0.007128581 -0.014059362 0.004398989 -0.004551332 -0.004064364 0.001321163 -0.004125061 0.004180013 0.003237045 0.000817394 0.007416036 -0.001718580 -0.005623483 -0.003530017 0.000603248 0.006669068 -0.008168228 0.003450031 -0.012737870 0.005745209 0.004380444 -0.000525477 0.004868191 0.005105668 0.004327687 -0.004128636 0.004389663 -0.006364007 0.001489139 -0.002138111 -0.007543863 -0.002594033 -0.008075530 -0.001073552 0.002722208 0.001560626 -0.014988526 0.003902392 -0.000661676 -0.010178876 -0.006699379 -0.001071269 0.004046446 0.006364368 -0.004093193 0.003297258 -0.005510134 0.001691818 0.005068748 0.005164829 0.002857992 -0.004209154 0.005666300 -0.009148069 -0.000393768 0.004080484 0.001304037 0.006565005 0.005079084 -0.003848973 0.003293456 -0.005323154 0.008535177 -0.002889703 -0.003134555 -0.004048029 0.003796685 -0.003268706 0.000562118 -0.007038207 -0.004605116 0.006906753 0.004784500 -0.002870102 0.004117978 0.005148473 -0.003389998 -0.002522223 -0.005112212 -0.006125417 0.003756546 -0.003552116 0.006435343 -0.005826054 0.004582159 0.004915029 -0.014589024 0.005249864 0.003708566 0.000634574 0.004832402 0.005685782 -0.005725175 -0.000251631 0.001162688 -0.002357244 0.005059099 -0.005517313 0.006929479 -0.001308992 -0.004582514 -0.000432174 -0.005242407 -0.003975740 0.005507167 0.006923630 -0.004625283 -0.006539277 0.001282976 0.003392736 0.002810135 -0.004076637 0.005667129 -0.002929387 -0.006904105 -0.003671197 0.000547196 0.007390277 0.006802192 0.002473496 -0.006363120 0.005583198 -0.001138127 -0.006024976 -0.005813084 0.034428903 0.006333498 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -873.760251747131 -873.760268692229 -0.000016945097 -873.760268677968 0.000000014260 -873.760268715260 -0.000000037292 -873.760268717060 -0.000000001800 -873.760268717540 -0.000000000480 -873.760268717650 -0.000000000111 -873.760268717591 0.000000000060 -873.760268718 8 8.689375387561e+02 -5.634980888053e+03 2.089953913920e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785189132. IVT= 257782 IEndB= 257782 NGot= 2818572288 MDV= 2044477037 LenX= 2044477037 LenY= 2044398196 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.752569 -13.961593 -9.942608 -9.920680 -9.911165 -9.896482 -9.892111 -9.891286 -9.887796 -9.884539 -9.884312 -9.883593 -9.882066 -9.882047 -9.879968 -9.879196 -9.878860 -9.878716 -9.876595 -9.876410 -9.868477 -0.918324 -0.817791 -0.741682 -0.718475 -0.712775 -0.693574 -0.688766 -0.675126 -0.656364 -0.631532 -0.613671 -0.593068 -0.565980 -0.544504 -0.538110 -0.522759 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43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 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5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13236 0.85946 0.94217 0.93481 1.03224 1.27246 1.12811 0.27450 0.47651 0.41458 1.15943 0.83075 0.82909 0.86412 0.92641 0.94900 1.14620 0.13292 0.16848 0.34901 1.17445 0.81383 0.72329 0.57641 0.79575 0.85597 0.87092 -0.07537 -0.06463 0.01045 1.17433 0.81392 0.71759 0.63387 0.86808 0.87081 0.87768 0.00936 0.06276 0.05765 1.17428 0.81411 0.72100 0.65314 0.87980 0.90541 0.87767 0.14258 0.17772 0.15794 1.17427 0.81413 0.71814 0.66510 0.89954 0.89011 0.87738 0.15747 0.13917 0.16718 1.17448 0.81396 0.73533 0.63066 0.83722 0.88286 0.80812 0.13225 0.06481 0.05336 1.17436 0.81407 0.72806 0.57258 0.83394 0.86429 0.88586 -0.00087 0.08287 0.11962 1.17427 0.81422 0.72097 0.63243 0.86994 0.88114 0.91106 0.06501 0.14180 0.16526 1.17430 0.81417 0.72308 0.63997 0.90140 0.87657 0.88286 0.19492 0.11392 0.15688 1.17429 0.81419 0.71896 0.64494 0.86205 0.88465 0.90846 0.07261 0.15586 0.20476 1.17427 0.81412 0.71905 0.67097 0.91416 0.86772 0.87997 0.16885 0.09116 0.14897 1.17431 0.81418 0.72237 0.61916 0.88262 0.89468 0.87627 0.12970 0.14976 0.14466 1.17431 0.81412 0.72232 0.64985 0.88146 0.89474 0.87878 0.13861 0.17105 0.13451 1.17431 0.81420 0.72303 0.62430 0.91102 0.86451 0.87624 0.18771 0.06395 0.13905 1.17430 0.81423 0.72444 0.61453 0.88167 0.89400 0.87796 0.10781 0.15354 0.12793 1.17431 0.81427 0.72394 0.61076 0.91023 0.86054 0.87854 0.18261 0.05778 0.14737 1.17429 0.81421 0.72602 0.64986 0.88057 0.90909 0.87861 0.12516 0.17634 0.11882 1.17426 0.81435 0.72488 0.68503 0.91024 0.87889 0.90954 0.22376 0.16134 0.21831 1.17452 0.81412 0.76293 0.44479 0.76685 0.93367 0.85803 0.19237 0.01670 0.06940 1.17446 0.81429 0.75395 0.58420 0.79593 0.92424 0.88895 0.28419 0.11877 0.26159 0.51100 0.27747 0.51809 0.27591 0.51099 0.26996 0.51665 0.26981 0.51342 0.23937 0.52065 0.28153 0.50785 0.28227 0.51948 0.28060 0.51331 0.27580 0.51460 0.29293 0.51147 0.28849 0.51440 0.28245 0.51560 0.28162 0.51492 0.27965 0.51683 0.31795 0.51116 0.24163 0.51293 0.30113 0.51419 0.29181 0.51346 0.28967 0.51318 0.29844 0.51350 0.29826 0.51569 0.28851 0.49134 0.17431 0.51399 0.29929 0.51119 0.24270 0.51402 0.28616 0.51439 0.29251 0.51323 0.28397 0.51015 0.29695 0.51101 0.27991 0.51099 0.27842 0.51142 0.27292 0.51575 0.27300 0.51338 0.27457 0.51314 0.27076 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 54 55 56 O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.467199 -0.355416 0.318940 -0.086035 -0.503652 -0.502473 -0.133051 -0.074780 -0.376097 -0.478077 -0.440781 -0.449240 -0.407705 -0.459751 -0.378310 -0.370390 -0.360353 -0.452971 -0.700604 -0.033382 -0.600564 0.211533 0.206002 0.219052 0.213538 0.247207 0.197815 0.209875 0.199916 0.210885 0.192473 0.200035 0.203157 0.202778 0.205430 0.165222 0.247213 0.185942 0.194002 0.196869 0.188371 0.188235 0.195804 0.334344 0.186715 0.246119 0.199824 0.193095 0.202800 0.192897 0.209082 0.210596 0.215660 0.211257 0.212047 0.216103 0.00000 -6.05515014e-01 2.72478074e-01 2.30840541e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5391 0.6926 0.5867 1.7868 -130.6846 -131.9172 -130.4702 2.3019 -7.2958 3.0557 0.3394 -0.8932 0.5538 2.3019 -7.2958 3.0557 -86.6212 20.1852 7.1044 4.9154 43.0078 32.9349 0.6028 5.3126 1.1494 -5.6333 -7339.0323 -3846.9042 -1449.9644 167.9620 -97.8638 31.4710 -42.6173 -8.1153 -51.1649 -1850.6881 -1387.3857 -871.8576 2.1013 -8.8665 14.5400 0 -873.7602687 4.124E-9 1.548E-5 0.2523267,-0.6640473,0.4117205,1.7114016,-5.4242831,2.2718493 C01 [X(C19H35N1O1)] -0.605515 0.2724781 0.2308405 @ 0.000020138 -0.000015550 0.000050112 0.000003300 -0.000032139 0.000027179 -0.000029664 0.000045330 -0.000024090 -0.000013655 -0.000069231 -0.000030164 0.000012152 0.000005111 0.000026117 0.000021482 -0.000003557 0.000007168 -0.000033211 0.000028845 -0.000037139 0.000027633 0.000039170 -0.000019517 -0.000030840 -0.000022091 0.000033074 0.000014308 0.000000456 -0.000009196 -0.000011398 -0.000010458 0.000006176 0.000026044 0.000060397 0.000001717 -0.000017280 0.000015002 0.000000355 -0.000007533 0.000019575 0.000024141 0.000001455 -0.000021411 -0.000007110 0.000009761 0.000008692 -0.000011336 -0.000004382 -0.000013664 -0.000002648 0.000004712 0.000006510 0.000017174 0.000011303 0.000006504 -0.000030872 -0.000004379 0.000000024 0.000000446 0.000005003 0.000015183 -0.000004125 0.000001967 0.000004881 -0.000005788 -0.000004346 -0.000011879 0.000012501 -0.000009921 -0.000005468 -0.000004877 0.000000402 0.000001759 0.000004307 0.000000756 -0.000004279 0.000003088 -0.000002825 -0.000005922 0.000007524 0.000001890 0.000000540 -0.000005477 -0.000008254 -0.000002748 0.000010113 -0.000000740 -0.000008032 0.000009034 -0.000009438 -0.000009591 -0.000003831 -0.000009287 -0.000014695 0.000002816 -0.000003852 -0.000022234 0.000001311 -0.000004863 0.000002827 0.000010401 0.000002959 0.000009468 0.000019154 -0.000005776 -0.000004907 -0.000003587 0.000008685 -0.000012614 -0.000001936 0.000003035 0.000012795 0.000013171 -0.000001615 0.000000120 0.000020797 0.000001047 -0.000005464 0.000002163 0.000000704 0.000006982 0.000000437 -0.000004412 -0.000004822 -0.000009497 0.000008917 -0.000003641 -0.000010175 0.000000706 -0.000010239 -0.000015252 -0.000002796 -0.000002614 0.000009694 -0.000003428 0.000002138 -0.000000755 0.000007375 0.000000126 -0.000008911 0.000006097 0.000010537 -0.000014221 0.000004627 0.000011559 -0.000001055 -0.000002742 0.000005171 0.000004289 0.000009622 -0.000007515 -0.000021233 0.000001957 -0.000002459 -0.000019560 0.000009904 0.000004938 -0.000013499 -0.000004601 0.000000231 0.000000307 -0.000001830 -0.000002580 -0.000007868 0.000005130 0.000004934 -0.000001049 258.20939999999985 AuxInfo=1/0/N:21,19,20,17,18,15,16,11,9,14,13,12,10,6,5,8,4,7,3,2,1/CRV:1.3,3.3/rA:56ONCCCCCCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s1s4;s2;s5;s7s9;s6;s4;s8s11;s8;s12;s14;s15;s16;s17;s18;s20;s4;s5;s5;s6;s6;s7;s2;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s1;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2159 CBGUSER 000156305 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C19H35NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.20939999999985 0 1 AuxInfo=1/0/N:21,19,20,17,18,15,16,11,9,14,13,12,10,6,5,8,4,7,3,2,1/CRV:1.3,3.3/rA:56ONCCCCCCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s1s4;s2;s5;s7s9;s6;s4;s8s11;s8;s12;s14;s15;s16;s17;s18;s20;s4;s5;s5;s6;s6;s7;s2;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s1;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18385.inp" -scrdir="/scratch/" chk=000156305-Freq.chk nprocshared=12 mem=21GB #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 000156305 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000425 0.000077 0.057306 0.023127 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.488061e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1802.3291677602 280 644 280 82 82 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 56 56 56 1.00e+00 60 F C19H35NO 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 0 0 0 258.20939999999985 AuxInfo=1/0/N:21,19,20,17,18,15,16,11,9,14,13,12,10,6,5,8,4,7,3,2,1/CRV:1.3,3.3/rA:56ONCCCCCCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s1s4;s2;s5;s7s9;s6;s4;s8s11;s8;s12;s14;s15;s16;s17;s18;s20;s4;s5;s5;s6;s6;s7;s2;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s1;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2940413 0.1663841 0.1307121 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= 19306 NPrTT= 94941 LenC2= 16843 LenP2D= 51646. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 9.72D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 269 269 269 269 270 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -873.226528809776 -873.378431392543 -0.151902582767 -873.745077478551 -0.366646086008 -873.752224045186 -0.007146566636 -873.759290897568 -0.007066852382 -873.759468621559 -0.000177723991 -873.759488596081 -0.000019974522 -873.759494299672 -0.000005703590 -873.760092350464 -0.000598050792 -873.760094409669 -0.000002059206 -873.760094167682 0.000000241987 -873.760094575489 -0.000000407807 -873.760094588120 -0.000000012630 -873.760094590617 -0.000000002497 -873.760094590705 -0.000000000088 -873.760094590702 0.000000000003 -873.760094591 16 8.689382159612e+02 -5.634981611584e+03 2.089954133272e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785190728. IVT= 259378 IEndB= 259378 NGot= 2818572288 MDV= 2044475441 LenX= 2044475441 LenY= 2044396600 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 2818571444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784947494. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 1.62D-14 1.00D-09 XBig12= 2.19D+02 6.97D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 1.62D-14 1.00D-09 XBig12= 4.70D+01 2.68D+00. 168 vectors produced by pass 2 Test12= 1.62D-14 1.00D-09 XBig12= 1.20D-01 4.69D-02. 167 vectors produced by pass 3 Test12= 1.62D-14 1.00D-09 XBig12= 2.06D-05 5.20D-04. 67 vectors produced by pass 4 Test12= 1.62D-14 1.00D-09 XBig12= 1.55D-09 1.85D-06. 3 vectors produced by pass 5 Test12= 1.62D-14 1.00D-09 XBig12= 6.23D-14 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 741 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.779 -7.169 223.694 1.138 6.054 190.303 318.369 -11.914 353.847 -6.288 12.193 317.529 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5607.300S 2017-08-31T14:10:52.000+02:00 -18.75257 -13.96158 -9.94260 -9.92066 -9.91117 -9.89648 -9.89211 -9.89127 -9.88780 -9.88454 -9.88430 -9.88359 -9.88207 -9.88204 -9.87996 -9.87920 -9.87886 -9.87872 -9.87659 -9.87640 -9.86846 -0.91833 -0.81779 -0.74168 -0.71847 -0.71277 -0.69357 -0.68876 -0.67513 -0.65636 -0.63153 -0.61367 -0.59307 -0.56598 -0.54450 -0.53811 -0.52276 -0.51076 -0.50597 -0.49743 -0.48531 -0.46490 -0.44068 -0.42176 -0.41621 -0.41032 -0.40633 -0.39892 -0.39089 -0.38175 -0.38033 -0.37768 -0.37266 -0.36201 -0.35600 -0.35023 -0.34302 -0.34125 -0.33424 -0.32785 -0.32449 -0.31714 -0.31172 -0.30574 -0.30089 -0.29349 -0.29045 -0.28845 -0.28686 -0.27969 -0.27828 -0.27596 -0.27214 -0.27161 -0.27028 -0.26236 -0.25621 -0.24388 -0.24250 -0.21337 -0.21010 -0.15435 -0.01347 0.04175 0.07004 0.08618 0.08900 0.09511 0.09759 0.10372 0.10820 0.11283 0.11598 0.11777 0.12185 0.12328 0.12897 0.13045 0.13310 0.13907 0.14344 0.14574 0.15119 0.15247 0.15476 0.16023 0.16353 0.16559 0.17002 0.17301 0.17619 0.18161 0.18516 0.18677 0.18738 0.19170 0.19439 0.19691 0.20062 0.20294 0.20541 0.20847 0.21098 0.21547 0.21765 0.22445 0.23012 0.23211 0.23618 0.24060 0.24636 0.24958 0.25110 0.25474 0.25935 0.26745 0.27479 0.27846 0.28071 0.28767 0.29239 0.29835 0.30474 0.30988 0.31770 0.31858 0.32425 0.32838 0.33385 0.33766 0.34204 0.34873 0.35320 0.36133 0.37331 0.37699 0.37989 0.38406 0.38892 0.39242 0.39812 0.40732 0.41586 0.42147 0.42431 0.43601 0.43740 0.44529 0.45215 0.45495 0.46219 0.46789 0.47589 0.48635 0.49647 0.50273 0.51235 0.51980 0.52760 0.53408 0.54228 0.55622 0.55681 0.56563 0.57174 0.58306 0.60194 0.60653 0.62053 0.62409 0.63760 0.66704 0.68630 0.70470 0.73069 0.74691 0.78976 0.79985 0.80803 0.83000 0.83690 0.84832 0.85289 0.86771 0.88566 0.89849 0.92244 0.93059 0.94030 0.95572 0.96323 0.98014 0.98462 0.98865 1.00773 1.01465 1.01764 1.02471 1.03514 1.04127 1.05089 1.06752 1.07534 1.08148 1.08296 1.09974 1.10420 1.11568 1.12466 1.13213 1.13606 1.14567 1.15546 1.16401 1.17660 1.18297 1.19618 1.19984 1.20297 1.21212 1.24089 1.24437 1.25532 1.27042 1.27862 1.28471 1.29943 1.31926 1.37295 1.37544 1.42616 1.43624 1.44598 1.48185 1.50593 1.54744 1.56391 1.68074 1.77214 22.42258 22.46813 22.53511 22.54804 22.58737 22.61054 22.62091 22.62882 22.64402 22.67232 22.67566 22.68461 22.69376 22.69944 22.71073 22.71643 22.71985 22.72680 22.76140 31.61777 41.53066 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 54 55 56 O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.467268 -0.355423 0.319949 -0.086599 -0.503701 -0.502922 -0.132772 -0.075117 -0.376127 -0.477984 -0.440617 -0.449166 -0.407598 -0.459648 -0.378246 -0.370422 -0.360406 -0.452969 -0.700533 -0.033405 -0.600595 0.211620 0.205979 0.219000 0.213572 0.247194 0.197807 0.209842 0.199984 0.210853 0.192458 0.199990 0.203095 0.202725 0.205407 0.165191 0.247211 0.185905 0.193990 0.196861 0.188358 0.188214 0.195774 0.334345 0.186719 0.246127 0.199820 0.193092 0.202809 0.192906 0.209065 0.210576 0.215649 0.211269 0.212061 0.216105 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N C C C C C C C C C C C C C C C C C C C -0.132924 -0.145581 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