Gaussian 09 GINC-KIMIK2022 CBGUSER 000257631 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 294.2414999999998 0 1 AuxInfo=1/0/N:12,14,18,19,24,16,22,13,20,11,7,8,9,21,17,23,15,10,6,4,3,5,2,1/E:(3,4)/CRV:7.3,9.3,14.3,15.3,16.3,17.3/rA:57ONCCCCCCCCCCCCC3CC3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s4;s3;s5s7;s6;s8s10;s3;s6;s5;s10;s13;s15s16;s2;s2;s15;s17;s20;s1s21s22;s1;s4;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;s16;s16;s18;s18;s18;s19;s19;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7913.inp" -scrdir="/scratch/" chk=000257631.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000257631 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 16 14 12 12 12 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 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R58 R59 R60 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 18 18 18 19 19 19 20 20 21 21 22 22 24 24 24 23 24 5 18 19 4 5 8 12 6 7 25 9 14 10 13 26 9 27 28 11 29 30 31 32 11 15 33 34 35 36 37 38 16 39 40 41 42 43 17 20 17 44 45 21 46 47 48 49 50 51 22 52 23 53 23 54 55 56 57 1.3808 1.4468 1.5059 1.4939 1.4963 1.5638 1.5924 1.5456 1.5338 1.5427 1.5454 1.1178 1.5621 1.5431 1.5466 1.5399 1.1203 1.5359 1.1017 1.1042 1.5293 1.1065 1.1086 1.1061 1.1003 1.5416 1.5129 1.1205 1.1059 1.1065 1.0997 1.0931 1.1008 1.5314 1.1052 1.1117 1.0935 1.0947 1.0949 1.4123 1.4006 1.5042 1.1122 1.1096 1.3984 1.0995 1.1021 1.1063 1.1015 1.0996 1.1013 1.398 1.0909 1.4057 1.0867 1.3989 1.0826 1.0936 1.0975 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A113 A114 A115 A116 A117 A118 23 5 5 18 4 4 4 5 5 8 3 3 3 6 6 7 2 2 2 3 3 9 4 4 4 10 10 13 4 4 4 9 9 27 3 3 3 11 11 29 5 5 5 7 7 31 6 6 6 11 11 15 8 8 8 10 10 34 3 3 3 36 36 37 6 6 6 16 16 39 5 5 5 41 41 42 10 10 17 13 13 13 17 17 44 15 15 16 2 2 2 46 46 47 2 2 2 49 49 50 15 15 22 17 17 23 20 20 23 1 1 21 1 1 1 55 55 56 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 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 24 18 19 19 5 8 12 8 12 12 6 7 25 7 25 25 3 9 14 9 14 14 10 13 26 13 26 26 9 27 28 27 28 28 11 29 30 29 30 30 7 31 32 31 32 32 11 15 33 15 33 33 10 34 35 34 35 35 36 37 38 37 38 38 16 39 40 39 40 40 41 42 43 42 43 43 17 20 20 17 44 45 44 45 45 16 21 21 46 47 48 47 48 48 49 50 51 50 51 51 22 52 52 23 53 53 23 54 54 21 22 22 55 56 57 56 57 57 117.7454 113.6783 112.8941 108.6569 102.3208 111.0796 110.2595 109.8508 113.4474 109.7128 116.32 105.4327 107.5805 112.0761 107.3133 107.7703 111.2287 109.3786 112.33 102.8858 111.8352 108.7146 112.5146 111.4586 107.4637 110.1588 107.477 107.5237 107.0609 110.7595 111.2211 111.4668 110.2348 106.156 113.0777 109.8661 109.3826 109.87 109.631 104.6744 107.3761 110.267 111.4715 109.8761 111.5359 106.3383 111.0926 111.8043 107.3304 109.8059 108.1295 108.5453 110.7757 109.7624 110.6842 109.965 109.9068 105.623 111.167 112.6448 110.332 107.8597 107.4782 107.1331 110.8704 110.5264 109.4597 109.7358 110.1725 105.9615 112.1705 111.2363 111.1467 107.2984 107.5203 107.2252 122.0343 118.6702 119.2871 113.7547 109.6943 109.4304 108.1382 110.0216 105.4649 121.9757 119.9687 118.0288 114.7963 108.182 110.0922 108.3943 107.9965 107.1048 109.2888 114.6985 109.2018 108.2358 106.5552 108.5485 121.7182 119.5392 118.7425 119.2347 121.6447 119.1205 117.9501 120.1108 121.9391 112.6127 125.5482 121.8389 110.3382 101.8607 110.344 111.0009 111.8737 110.9991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 24 24 23 23 23 18 18 18 19 19 19 5 5 5 19 19 19 5 5 5 18 18 18 5 5 5 8 8 8 12 12 12 4 4 4 8 8 8 12 12 12 4 4 4 5 5 5 12 12 12 4 4 4 5 5 5 8 8 8 3 3 3 7 7 7 25 25 25 3 3 3 6 6 6 25 25 25 2 2 2 3 3 3 14 14 14 2 2 2 3 3 3 9 9 9 4 4 4 13 13 13 26 26 26 4 4 4 10 10 10 26 26 26 4 4 4 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 6 6 6 15 15 15 33 33 33 6 6 11 11 33 33 6 6 6 39 39 39 40 40 40 10 10 20 20 10 10 17 17 13 13 44 44 45 45 15 15 16 16 15 15 52 52 17 17 53 53 20 20 54 54 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 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 16 16 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 24 24 24 5 5 5 5 5 5 18 18 18 18 18 18 19 19 19 19 19 19 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 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 20 20 20 20 17 17 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 21 22 55 56 57 3 9 14 3 9 14 46 47 48 46 47 48 49 50 51 49 50 51 6 7 25 6 7 25 6 7 25 2 9 14 2 9 14 2 9 14 11 29 30 11 29 30 11 29 30 36 37 38 36 37 38 36 37 38 10 13 26 10 13 26 10 13 26 9 27 28 9 27 28 9 27 28 7 31 32 7 31 32 7 31 32 41 42 43 41 42 43 41 42 43 11 15 33 11 15 33 11 15 33 16 39 40 16 39 40 16 39 40 5 31 32 5 31 32 5 31 32 10 34 35 10 34 35 10 34 35 8 34 35 8 34 35 8 34 35 17 20 17 20 17 20 17 44 45 17 44 45 17 44 45 16 21 16 21 22 52 22 52 15 21 15 21 15 21 23 53 23 53 23 54 23 54 1 22 1 22 1 21 1 21 -179.9309 0.2443 -62.2017 179.868 61.9374 -70.898 176.1323 55.324 164.7441 51.7745 -69.0339 -73.3045 165.5239 48.7944 53.3089 -67.8627 175.4078 177.1944 55.4667 -66.6024 50.1305 -71.5972 166.3337 160.5213 35.663 -79.1463 43.3473 -81.511 163.6797 -78.4969 156.6448 41.8355 -154.6166 -37.6144 78.8887 -36.5658 80.4364 -163.0605 86.6282 -156.3695 -39.8665 -49.8358 -172.9824 72.6456 -162.3117 74.5417 -39.8303 72.3266 -50.8201 -165.1921 -175.3864 -54.196 65.4732 -61.3059 59.8844 179.5536 61.9638 -176.8458 -57.1766 -44.8958 79.4216 -163.0091 76.5032 -159.1794 -41.6101 -165.3713 -41.0539 76.5154 -19.9254 -141.6418 100.557 -147.3936 90.89 -26.9113 94.7527 -26.9637 -144.765 144.5155 24.8256 -93.0452 26.2069 -93.4829 148.6463 -92.501 147.8091 29.9383 -62.4563 57.7312 177.1346 63.4369 -176.3755 -56.9721 176.3537 -63.4587 55.9447 51.4209 174.4771 -66.5962 -73.6106 49.4456 168.3723 169.5263 -67.4175 51.5092 172.1608 50.2467 -66.0944 -62.2062 175.8796 59.5385 54.6277 -67.2864 176.3725 -4.3373 115.6018 -126.7367 116.9333 -123.1276 -5.466 -125.4459 -5.5068 112.1548 58.7869 -179.5887 -63.3875 -178.0686 -56.4442 59.7569 -63.5559 58.0685 174.2697 -58.6436 179.8511 63.9838 177.1584 55.6531 -60.2142 58.8884 -62.6169 -178.4842 -20.946 160.1177 102.8373 -76.099 -139.1504 41.9134 43.9926 -77.2586 167.4905 166.3679 45.1167 -70.1341 -77.3336 161.4152 46.1643 3.4539 -178.4674 -177.6162 0.4625 178.5846 -1.3367 -0.3815 179.6972 -15.0395 166.846 107.0757 -71.0388 -138.2152 43.6703 -0.1351 179.9135 178.0186 -1.9327 -0.0313 -180.0 179.8906 -0.0781 179.8769 -0.2909 -0.1705 179.6617 -179.8178 0.3726 0.1502 -179.6594 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 342 342 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 57 57 57 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= 22155 NPrTT= 110349 LenC2= 19020 LenP2D= 59349. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 4.30D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 342 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00236 0.00293 0.00356 0.00437 0.00502 0.00564 0.00685 0.00954 0.01062 0.01074 0.01254 0.01335 0.01573 0.01626 0.01929 0.01943 0.02042 0.02050 0.02061 0.02070 0.02096 0.02104 0.02109 0.02610 0.02782 0.03124 0.03344 0.03852 0.04013 0.04073 0.04155 0.04341 0.04522 0.04718 0.04739 0.04846 0.05012 0.05039 0.05138 0.05228 0.05282 0.05356 0.05420 0.05473 0.05513 0.05554 0.05744 0.06011 0.06112 0.06330 0.06540 0.06667 0.06718 0.07180 0.07255 0.07359 0.07392 0.07431 0.07775 0.07960 0.08053 0.08154 0.08449 0.08632 0.09288 0.09466 0.09913 0.10475 0.10588 0.11145 0.11971 0.12632 0.12801 0.13687 0.15684 0.15828 0.15849 0.15913 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16018 0.16025 0.16068 0.16147 0.16159 0.16372 0.16574 0.16616 0.18566 0.19471 0.20921 0.21908 0.22115 0.22532 0.23156 0.23783 0.24505 0.24754 0.25315 0.25337 0.25735 0.26891 0.27142 0.27411 0.27509 0.27847 0.28239 0.28338 0.28405 0.28723 0.29564 0.30538 0.30757 0.30900 0.31482 0.31530 0.31784 0.32361 0.32586 0.32629 0.32740 0.32805 0.32934 0.32956 0.32980 0.33026 0.33045 0.33127 0.33228 0.33332 0.33443 0.33498 0.33523 0.33534 0.33646 0.33749 0.33920 0.33972 0.34109 0.34249 0.34324 0.34393 0.34394 0.34437 0.34539 0.34699 0.35157 0.35618 0.36334 0.39181 0.39185 0.40023 0.41407 0.44033 0.45095 0.45300 0.46459 0.48659 RFO step: Lambda=-6.69893073D-07. 1 2 3 0.00128742 0.00000156 0.00000000 0.00000138 0.00000007 0.00000007 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 R58 R59 R60 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 A113 A114 A115 A116 A117 A118 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 2.66155 2.76442 2.85517 2.79228 2.79949 2.98561 3.03143 2.94996 2.93664 2.94534 2.94899 2.09805 2.95726 2.94850 2.93611 2.92945 2.10458 2.93044 2.08935 2.09003 2.91782 2.08993 2.09079 2.08931 2.08811 2.93893 2.89309 2.10134 2.09260 2.09379 2.08306 2.08812 2.08498 2.91576 2.09340 2.08930 2.08714 2.08934 2.08778 2.69671 2.67425 2.88476 2.09908 2.09181 2.66896 2.11373 2.08943 2.08013 2.09009 2.11450 2.08066 2.66748 2.07458 2.67019 2.07110 2.67704 2.06736 2.09390 2.07910 2.09380 2.04766 2.04168 1.99822 1.91671 1.78427 1.91996 1.91530 1.92257 1.99102 1.92575 2.05241 1.84574 1.86670 1.95304 1.85647 1.88220 1.98365 1.89051 1.94803 1.78880 1.93752 1.90697 1.96211 2.00872 1.84488 1.92260 1.87345 1.84124 1.86527 1.92584 1.93467 1.95345 1.92950 1.85630 1.98213 1.91389 1.90908 1.91248 1.89900 1.84194 1.86960 1.88988 1.94809 1.92749 1.95254 1.87584 1.92914 1.95923 1.88746 1.94991 1.85346 1.87973 1.94364 1.90818 1.94089 1.90635 1.91459 1.84750 1.96974 1.94454 1.93087 1.87775 1.86794 1.86826 1.92060 1.91621 1.93785 1.91438 1.90908 1.86491 1.95694 1.92451 1.94413 1.88341 1.87816 1.87346 2.13685 2.08240 2.06376 1.96612 1.89815 1.93124 1.89579 1.91555 1.85310 2.11381 2.08768 2.08131 1.99870 1.89207 1.93738 1.87204 1.88786 1.87064 1.89570 1.99512 1.93443 1.87282 1.87673 1.88468 2.13814 2.07370 2.07133 2.11565 2.10451 2.06302 2.06953 2.09230 2.12136 2.01519 2.17648 2.09151 1.94547 1.83605 1.94504 1.91311 1.90923 1.91363 -3.13650 0.00809 -1.07772 3.13335 1.06082 -1.09253 -3.06803 1.11505 2.91232 0.93682 -1.16329 -1.05581 3.13819 1.08801 1.25991 -0.82928 -2.87946 -2.96669 1.22603 -0.90861 0.97856 -1.11191 3.03664 2.78163 0.58627 -1.41666 0.73943 -1.45592 2.82433 -1.38242 2.70541 0.70248 -2.71881 -0.68295 1.35128 -0.67850 1.35737 -2.89159 1.49820 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0.00025 0.00026 0.00083 0.00080 0.00066 0.00018 0.00015 0.00001 -0.00102 -0.00084 -0.00082 -0.00030 -0.00012 -0.00010 -0.00043 -0.00015 -0.00041 -0.00108 -0.00080 -0.00106 0.00065 0.00035 0.00046 0.00041 0.00011 0.00022 0.00065 0.00035 0.00046 -0.00055 -0.00026 -0.00073 -0.00054 -0.00025 -0.00072 -0.00040 -0.00011 -0.00058 -0.00063 -0.00029 -0.00035 -0.00063 -0.00029 -0.00035 -0.00087 -0.00052 -0.00058 0.00402 0.00382 0.00407 0.00387 0.00367 0.00392 0.00422 0.00402 0.00427 0.00011 -0.00006 -0.00008 0.00034 0.00018 0.00015 0.00034 0.00018 0.00015 -0.00020 -0.00026 -0.00035 -0.00030 -0.00036 -0.00046 -0.00034 -0.00039 -0.00049 0.00066 0.00088 0.00076 0.00022 0.00045 0.00032 0.00096 0.00119 0.00106 -0.00084 -0.00048 -0.00061 -0.00053 -0.00016 -0.00030 -0.00117 -0.00080 -0.00094 -0.00030 -0.00026 -0.00021 0.00015 0.00019 0.00025 -0.00001 0.00003 0.00008 0.00118 0.00109 0.00137 0.00094 0.00085 0.00113 0.00111 0.00102 0.00129 -0.00007 -0.00002 -0.00017 -0.00004 0.00002 -0.00013 0.00004 0.00009 -0.00006 0.00026 0.00024 0.00024 -0.00007 -0.00010 -0.00009 0.00001 -0.00001 -0.00001 0.00017 0.00017 0.00009 0.00003 0.00003 -0.00005 0.00028 0.00028 0.00021 -0.00090 -0.00086 -0.00068 -0.00064 -0.00104 -0.00101 -0.00131 -0.00143 -0.00138 -0.00117 -0.00129 -0.00124 -0.00138 -0.00150 -0.00145 0.00047 0.00001 0.00043 -0.00002 -0.00020 -0.00007 -0.00016 -0.00004 0.00068 0.00114 0.00100 0.00146 0.00080 0.00126 0.00022 0.00012 -0.00022 -0.00032 0.00015 0.00001 0.00002 -0.00011 -0.00024 -0.00024 -0.00014 -0.00014 0.00006 0.00006 0.00019 0.00019 2.66142 2.76430 2.85579 2.79267 2.79984 2.98555 3.03171 2.94992 2.93681 2.94533 2.94890 2.09804 2.95740 2.94836 2.93620 2.92941 2.10461 2.93035 2.08929 2.09003 2.91778 2.08986 2.09075 2.08931 2.08808 2.93894 2.89288 2.10137 2.09260 2.09377 2.08299 2.08810 2.08503 2.91569 2.09342 2.08922 2.08706 2.08930 2.08771 2.69669 2.67420 2.88469 2.09905 2.09185 2.66887 2.11369 2.08936 2.08009 2.09004 2.11441 2.08064 2.66743 2.07455 2.67016 2.07110 2.67692 2.06736 2.09387 2.07908 2.09377 2.04723 2.04188 1.99852 1.91680 1.78416 1.91991 1.91519 1.92285 1.99111 1.92564 2.05233 1.84583 1.86657 1.95325 1.85644 1.88212 1.98407 1.89073 1.94822 1.78853 1.93703 1.90687 1.96210 2.00830 1.84509 1.92275 1.87350 1.84129 1.86513 1.92590 1.93468 1.95354 1.92944 1.85634 1.98203 1.91377 1.90922 1.91235 1.89919 1.84199 1.86975 1.88999 1.94809 1.92718 1.95254 1.87588 1.92934 1.95929 1.88758 1.94978 1.85324 1.87968 1.94349 1.90824 1.94084 1.90637 1.91471 1.84749 1.96976 1.94465 1.93089 1.87752 1.86788 1.86839 1.92099 1.91617 1.93769 1.91427 1.90910 1.86478 1.95692 1.92490 1.94381 1.88350 1.87816 1.87331 2.13677 2.08243 2.06382 1.96640 1.89835 1.93105 1.89563 1.91545 1.85306 2.11394 2.08763 2.08121 1.99876 1.89205 1.93752 1.87188 1.88789 1.87057 1.89565 1.99514 1.93465 1.87262 1.87667 1.88474 2.13815 2.07369 2.07134 2.11562 2.10455 2.06301 2.06945 2.09236 2.12137 2.01520 2.17636 2.09162 1.94543 1.83586 1.94500 1.91322 1.90927 1.91374 -3.13684 0.00775 -1.07747 3.13360 1.06108 -1.09169 -3.06723 1.11571 2.91251 0.93697 -1.16328 -1.05683 3.13735 1.08719 1.25961 -0.82940 -2.87956 -2.96711 1.22588 -0.90901 0.97748 -1.11271 3.03559 2.78228 0.58662 -1.41620 0.73984 -1.45581 2.82455 -1.38177 2.70576 0.70294 -2.71936 -0.68320 1.35056 -0.67904 1.35712 -2.89231 1.49780 -2.74923 -0.71547 -0.84842 -2.99410 1.27686 -2.80232 1.33519 -0.67703 1.26695 -0.87873 -2.89095 -2.92569 -0.81112 1.26520 -0.93603 1.17854 -3.02832 1.23932 -2.92930 -0.85297 -0.78300 1.43716 -2.82179 1.35881 -2.70422 -0.67998 -2.87304 -0.65289 1.37135 -0.26341 -2.39119 1.84017 -2.51860 1.63680 -0.41503 1.72871 -0.39907 -2.45091 2.63949 0.56077 -1.50074 0.53744 -1.54127 2.68040 -1.51787 2.68660 0.62509 -1.08164 1.01777 3.09579 1.15122 -3.03256 -0.95454 3.11078 -1.07299 1.00503 0.89215 3.08204 -1.12986 -1.37284 0.81705 2.88833 2.91391 -1.17939 0.89190 2.92185 0.81304 -1.24499 -1.12138 3.05299 0.99496 0.89544 -1.21337 3.01178 -0.17788 1.87668 -2.31808 1.93240 -2.29623 -0.20780 -2.28480 -0.23024 1.85819 1.02880 3.13698 -1.11241 -3.10793 -0.99975 1.03405 -1.10206 1.00612 3.03992 -1.02654 -3.13583 1.12961 3.06139 0.95211 -1.06564 1.01678 -1.09251 -3.11026 -0.30434 2.85754 1.87432 -1.24698 -2.38027 0.78161 0.86487 -1.23785 3.01633 2.97483 0.87211 -1.15690 -1.26848 2.91199 0.88298 0.06570 -3.10669 -3.09597 0.01482 3.11337 -0.03370 -0.00878 3.12733 -0.34817 2.82411 1.75611 -1.35480 -2.50830 0.66398 -0.00976 3.13634 3.10162 -0.03547 -0.00270 3.13707 -3.13881 0.00095 -3.14070 -0.00194 -0.00352 3.13524 -3.13660 0.00811 0.00686 -3.13162 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000324 0.000031 0.009761 0.001288 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.941399e-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 R54 R55 R56 R57 R58 R59 R60 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 18 18 18 19 19 19 20 20 21 21 22 22 24 24 24 23 24 5 18 19 4 5 8 12 6 7 25 9 14 10 13 26 9 27 28 11 29 30 31 32 11 15 33 34 35 36 37 38 16 39 40 41 42 43 17 20 17 44 45 21 46 47 48 49 50 51 22 52 23 53 23 54 55 56 57 1.4084 1.4629 1.5109 1.4776 1.4814 1.5799 1.6042 1.5611 1.554 1.5586 1.5605 1.1102 1.5649 1.5603 1.5537 1.5502 1.1137 1.5507 1.1056 1.106 1.544 1.1059 1.1064 1.1056 1.105 1.5552 1.531 1.112 1.1074 1.108 1.1023 1.105 1.1033 1.543 1.1078 1.1056 1.1045 1.1056 1.1048 1.427 1.4152 1.5265 1.1108 1.1069 1.4124 1.1185 1.1057 1.1008 1.106 1.1189 1.101 1.4116 1.0978 1.413 1.096 1.4166 1.094 1.108 1.1002 1.108 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A113 A114 A115 A116 A117 A118 23 5 5 18 4 4 4 5 5 8 3 3 3 6 6 7 2 2 2 3 3 9 4 4 4 10 10 13 4 4 4 9 9 27 3 3 3 11 11 29 5 5 5 7 7 31 6 6 6 11 11 15 8 8 8 10 10 34 3 3 3 36 36 37 6 6 6 16 16 39 5 5 5 41 41 42 10 10 17 13 13 13 17 17 44 15 15 16 2 2 2 46 46 47 2 2 2 49 49 50 15 15 22 17 17 23 20 20 23 1 1 21 1 1 1 55 55 56 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 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 24 18 19 19 5 8 12 8 12 12 6 7 25 7 25 25 3 9 14 9 14 14 10 13 26 13 26 26 9 27 28 27 28 28 11 29 30 29 30 30 7 31 32 31 32 32 11 15 33 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108.4074 111.0035 107.2598 108.1666 107.18 108.6157 114.3121 110.8347 107.3047 107.5285 107.9844 122.5066 118.8141 118.6785 121.2175 120.5797 118.2022 118.5751 119.88 121.5449 115.462 124.703 119.8348 111.4672 105.1981 111.4424 109.6129 109.3906 109.6431 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 24 24 23 23 23 18 18 18 19 19 19 5 5 5 19 19 19 5 5 5 18 18 18 5 5 5 8 8 8 12 12 12 4 4 4 8 8 8 12 12 12 4 4 4 5 5 5 12 12 12 4 4 4 5 5 5 8 8 8 3 3 3 7 7 7 25 25 25 3 3 3 6 6 6 25 25 25 2 2 2 3 3 3 14 14 14 2 2 2 3 3 3 9 9 9 4 4 4 13 13 13 26 26 26 4 4 4 10 10 10 26 26 26 4 4 4 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 6 6 6 15 15 15 33 33 33 6 6 11 11 33 33 6 6 6 39 39 39 40 40 40 10 10 20 20 10 10 17 17 13 13 44 44 45 45 15 15 16 16 15 15 52 52 17 17 53 53 20 20 54 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 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 16 16 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 23 23 24 24 24 5 5 5 5 5 5 18 18 18 18 18 18 19 19 19 19 19 19 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 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 20 20 20 20 17 17 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 21 22 55 56 57 3 9 14 3 9 14 46 47 48 46 47 48 49 50 51 49 50 51 6 7 25 6 7 25 6 7 25 2 9 14 2 9 14 2 9 14 11 29 30 11 29 30 11 29 30 36 37 38 36 37 38 36 37 38 10 13 26 10 13 26 10 13 26 9 27 28 9 27 28 9 27 28 7 31 32 7 31 32 7 31 32 41 42 43 41 42 43 41 42 43 11 15 33 11 15 33 11 15 33 16 39 40 16 39 40 16 39 40 5 31 32 5 31 32 5 31 32 10 34 35 10 34 35 10 34 35 8 34 35 8 34 35 8 34 35 17 20 17 20 17 20 17 44 45 17 44 45 17 44 45 16 21 16 21 22 52 22 52 15 21 15 21 15 21 23 53 23 53 23 54 23 54 1 22 1 22 1 21 1 -179.7082 0.4633 -61.7487 179.5276 60.7807 -62.5972 -175.7852 63.8875 166.8639 53.6759 -66.6515 -60.4935 179.8051 62.3385 72.1873 -47.5141 -164.9807 -169.9788 70.2462 -52.0593 56.0674 -63.7076 173.9869 159.3754 33.5908 -81.1688 42.3664 -83.4182 161.8222 -79.2067 155.0087 40.2491 -155.7765 -39.13 77.4229 -38.8751 77.7713 -165.6757 85.8403 -157.5132 -40.9603 -48.5751 -171.5328 73.1788 -160.5251 76.5172 -38.7712 72.6403 -50.3175 -165.6059 -167.86 -46.6926 72.2576 -53.8524 67.3149 -173.7348 70.766 -168.0667 -49.1164 -44.8686 82.3462 -161.672 77.8346 -154.9505 -38.9687 -164.6331 -37.4182 78.5636 -15.0805 -136.9902 105.454 -144.2879 93.8025 -23.7533 99.0669 -22.8427 -140.3985 151.1938 32.0794 -86.0293 30.7805 -88.3339 153.5573 -87.0226 153.863 35.7542 -61.9253 58.3412 177.4109 65.9901 -173.7434 -54.6737 178.3017 -61.4318 57.6379 51.1339 176.6032 -64.7242 -78.6668 46.8026 165.4752 166.9552 -67.5754 51.0972 167.3423 46.5215 -71.4107 -64.3047 174.8745 56.9423 51.2414 -69.5794 172.4884 -10.188 107.5266 -132.8065 110.7203 -131.5652 -11.8983 -130.9115 -13.1969 106.47 58.9307 179.7223 -63.7501 -178.0673 -57.2757 59.2519 -63.1443 57.6473 174.1749 -58.8262 -179.6793 64.7164 175.4034 54.5502 -61.0541 58.2411 -62.612 -178.2164 -17.3862 163.7741 107.4298 -71.4098 -136.3195 44.8409 49.6286 -70.8415 172.9022 170.5123 50.0421 -66.2142 -72.5994 166.9305 50.6742 3.7375 -178.0008 -177.411 0.8506 178.3944 -1.9269 -0.4938 179.1849 -19.9877 161.7444 100.5601 -77.7078 -143.7608 37.9713 -0.572 179.6922 177.7222 -2.0136 -0.1628 179.7399 -179.842 0.0607 -179.9352 -0.0976 -0.1933 179.6443 -179.717 0.4614 0.382 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 294.2414999999998 AuxInfo=1/0/N:12,14,18,19,24,16,22,13,20,11,7,8,9,21,17,23,15,10,6,4,3,5,2,1/E:(3,4)/CRV:7.3,9.3,14.3,15.3,16.3,17.3/rA:57ONCCCCCCCCCCCCC3CC3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s4;s3;s5s7;s6;s8s10;s3;s6;s5;s10;s13;s15s16;s2;s2;s15;s17;s20;s1s21s22;s1;s4;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;s16;s16;s18;s18;s18;s19;s19;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6791027 0.1068183 0.1026036 -9.89831 -9.89707 -9.89530 -9.89385 -9.88911 -9.88857 -9.88837 -9.88701 -9.88638 -9.88543 -9.88385 -9.87972 -9.87938 -9.87643 -9.87634 -9.87483 -9.87038 -9.86864 -9.86743 -0.96808 -0.82571 -0.78450 -0.76308 -0.72798 -0.70525 -0.68653 -0.67814 -0.66483 -0.65093 -0.63676 -0.62297 -0.61821 -0.59132 -0.58737 -0.55987 -0.54668 -0.53455 -0.52741 -0.52145 -0.48385 -0.47052 -0.46360 -0.44782 -0.43445 -0.42611 -0.41916 -0.41254 -0.41052 -0.40193 -0.39752 -0.38917 -0.38409 -0.37844 -0.37607 -0.37043 -0.36243 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0.45437 0.45592 0.46563 0.47206 0.48291 0.48543 0.48980 0.49555 0.50484 0.52067 0.53411 0.53705 0.55372 0.55382 0.57494 0.57743 0.58056 0.58723 0.58989 0.60196 0.61581 0.62735 0.64066 0.64855 0.65338 0.66326 0.67647 0.68521 0.69470 0.72746 0.73344 0.74827 0.76531 0.78100 0.78939 0.80476 0.80793 0.83996 0.85359 0.87307 0.88359 0.89876 0.90473 0.91370 0.92469 0.94771 0.95920 0.96756 0.97393 0.98273 0.98947 0.99746 1.01281 1.02405 1.03557 1.04098 1.04960 1.05969 1.06359 1.06685 1.06959 1.07703 1.09356 1.10097 1.10357 1.11869 1.12235 1.13858 1.14386 1.15590 1.16817 1.17807 1.19223 1.20151 1.20547 1.22028 1.22379 1.22790 1.23409 1.24783 1.26048 1.27093 1.28261 1.28707 1.30556 1.33208 1.34855 1.36417 1.37777 1.40160 1.40517 1.42619 1.47384 1.50990 1.53398 1.55175 1.58066 1.59216 1.62861 1.81512 22.35192 22.49122 22.52852 22.55484 22.58780 22.59480 22.60864 22.61925 22.63864 22.64078 22.67414 22.67806 22.69840 22.70927 22.73615 22.73851 22.74720 22.75884 22.77163 22.78145 22.79578 22.83693 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0.00060 -0.00452 0.00682 0.00301 -0.00078 -0.00460 0.00813 -0.00842 -0.02011 0.00862 -0.00761 0.00350 0.00442 -0.00049 0.05103 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 57 H 1S 2S 1 0.8512 -0.5769 -0.3576 1.0887 -134.3429 -141.6133 -147.8016 10.4335 2.0727 1.6312 6.9097 -0.3607 -6.5490 10.4335 2.0727 1.6312 -122.2969 2.8343 -4.9328 -50.8163 -76.6528 -12.3594 -9.4039 -0.9647 -5.6786 -8.7387 -10936.0888 -1489.7859 -1011.3438 389.1786 46.7895 -43.4190 -13.2248 -29.1467 -21.4697 -2115.9996 -2190.2745 -410.8099 8.6870 -9.0553 -33.7420 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2414999999998 AuxInfo=1/0/N:12,14,18,19,24,16,22,13,20,11,7,8,9,21,17,23,15,10,6,4,3,5,2,1/E:(3,4)/CRV:7.3,9.3,14.3,15.3,16.3,17.3/rA:57ONCCCCCCCCCCCCC3CC3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s4;s3;s5s7;s6;s8s10;s3;s6;s5;s10;s13;s15s16;s2;s2;s15;s17;s20;s1s21s22;s1;s4;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;s16;s16;s18;s18;s18;s19;s19;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6638401 0.1038198 0.0992801 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= 294 294 295 295 295 MxSgAt= 57 MxSgA2= 57. 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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= 22155 NPrTT= 110349 LenC2= 18880 LenP2D= 58807. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 4.45D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 290 290 291 291 294 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -986.219013251536 -986.366589791896 -0.147576540360 -986.691588812564 -0.324999020668 -986.694580224109 -0.002991411546 -986.719124882557 -0.024544658447 -986.720623636645 -0.001498754089 -986.720679876546 -0.000056239901 -986.720689305049 -0.000009428503 -986.721099743504 -0.000410438455 -986.721112980767 -0.000013237263 -986.721110618913 0.000002361855 -986.721113534637 -0.000002915724 -986.721113601902 -0.000000067266 -986.721113602720 -0.000000000817 -986.721113602962 -0.000000000243 -986.721113602949 0.000000000014 -986.721113602971 -0.000000000022 -986.721113603 17 9.823130378371e+02 -6.702381566893e+03 2.528944361552e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303244 IEndB= 303244 NGot= 939524096 MDV= 939331435 LenX= 939331435 LenY= 939237358 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. 3.34884824e-01 -2.26963657e-01 -1.40706308e-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 57 8 7 6 6 6 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 -0.011278364 0.004613240 0.002891571 0.015875890 0.002071658 0.002763594 0.005074418 0.002478230 -0.001842266 0.001443126 0.003500637 -0.003836282 -0.003257606 -0.005438229 -0.003375963 0.000629039 0.005699253 -0.000330539 -0.001913462 0.002334559 -0.006012038 0.003856866 -0.007938373 -0.001069050 0.003799380 -0.007481555 -0.002093175 0.001511573 0.000063281 -0.005941200 0.001724273 -0.003010615 0.001589186 -0.004325082 -0.001781523 0.007691116 -0.002058860 0.000034821 0.003978516 -0.000318633 0.001383844 0.001725996 0.005985934 -0.000534237 -0.005568566 0.001446903 0.012833165 0.003429292 -0.001656144 0.004405507 0.002422131 -0.012687067 -0.008636043 -0.001595286 -0.013843755 -0.008364567 -0.000923060 0.001047034 -0.004410209 -0.001167104 0.005528049 -0.008017911 -0.002505148 -0.000981772 -0.004472778 -0.000955388 -0.002494092 0.012944144 0.004273624 -0.006477475 0.010922879 0.004336584 -0.001769809 -0.004148973 0.000015876 0.001333818 -0.000648304 0.004236758 -0.000872786 0.002380796 -0.001421225 -0.001605102 -0.000142702 0.000162741 0.000717720 0.001012969 -0.000308386 -0.001176849 0.000739909 0.000546098 -0.000407196 0.000060755 0.002476307 0.003452968 0.000906157 -0.000823421 -0.001174868 0.000251295 0.006087248 -0.000739889 -0.000447800 -0.000843826 -0.001441544 -0.000029114 0.000535823 -0.003262611 0.003658456 0.003455693 0.002146189 0.006606449 -0.000679046 0.002590030 -0.000632299 0.002751120 0.001161813 0.001087143 -0.000931804 -0.005699445 0.003398972 -0.004742718 0.001172776 0.001433153 0.006464283 0.005693036 -0.001179687 -0.004141235 -0.002730861 0.005471515 -0.002486260 0.001650426 -0.000190892 0.000302076 -0.001090317 -0.000522770 -0.001248476 0.008050212 0.005850648 0.000995010 0.002364737 -0.002061890 0.000651260 0.007319286 -0.005344968 -0.003289335 0.000350860 -0.001342136 0.002818242 0.007177016 0.006692530 0.000670860 0.001572797 0.000914019 -0.001503166 0.003013260 -0.002833437 -0.001687832 -0.003200506 0.003749843 0.001610490 -0.004412378 -0.006223902 -0.001550581 -0.001611641 -0.005930402 -0.007434857 -0.005003129 -0.006523132 -0.001421477 -0.000198188 -0.009211377 0.002847218 0.015875890 0.004412408 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -986.734827873841 -986.734831706772 -0.000003832932 -986.734832566944 -0.000000860172 -986.735233405429 -0.000400838485 -986.735245646685 -0.000012241256 -986.735245242349 0.000000404336 -986.735245783624 -0.000000541275 -986.735245790156 -0.000000006532 -986.735245791933 -0.000000001778 -986.735245792066 -0.000000000133 -986.735245792022 0.000000000044 -986.735245792 11 9.814515046094e+02 -6.651014055212e+03 2.503724373059e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303244 IEndB= 303244 NGot= 939524096 MDV= 939331435 LenX= 939331435 LenY= 939237358 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V -18.782087 -13.978331 -9.951433 -9.944147 -9.926657 -9.902131 -9.901430 -9.901098 -9.899951 -9.894957 -9.893643 -9.893238 -9.892656 -9.890235 -9.889894 -9.887368 -9.886587 -9.883347 -9.880605 -9.878941 -9.878868 -9.873630 -9.873504 -9.871213 -0.956808 -0.825309 -0.779085 -0.758740 -0.725381 -0.702078 -0.681619 -0.674642 -0.660163 -0.648144 -0.634827 -0.623519 -0.617480 -0.588125 -0.587213 -0.558755 -0.546535 -0.533871 -0.526214 -0.520905 -0.485902 -0.469380 -0.461308 -0.448084 -0.432238 -0.423596 -0.419449 -0.407274 -0.404655 -0.400404 -0.396325 -0.388278 -0.384376 -0.376643 -0.374699 -0.368989 -0.360100 -0.356937 -0.354763 -0.351905 -0.346940 -0.340939 -0.333054 -0.329360 -0.327423 -0.324322 -0.318502 -0.317000 -0.310616 -0.306036 -0.303725 -0.298374 -0.290710 -0.284256 -0.279022 -0.273756 -0.264782 -0.261242 -0.256930 -0.254356 -0.247970 -0.239343 -0.233343 -0.206816 -0.177187 -0.148776 -0.027789 -0.011766 0.051606 0.065085 0.077850 0.085534 0.087358 0.092606 0.094633 0.098139 0.102277 0.105088 0.107740 0.111090 0.113231 0.117896 0.121911 0.129087 0.130160 0.137023 0.141558 0.144635 0.148478 0.151970 0.154099 0.155858 0.162499 0.162711 0.165294 0.167845 0.173806 0.174460 0.176233 0.180057 0.181440 0.184135 0.193038 0.197824 0.199865 0.202586 0.209708 0.212471 0.214418 0.215820 0.220038 0.226426 0.231617 0.237232 0.238552 0.241838 0.245603 0.253356 0.258262 0.261737 0.267203 0.270448 0.275580 0.286629 0.291652 0.295024 0.300801 0.304094 0.306286 0.311162 0.312172 0.317140 0.321830 0.326264 0.334589 0.342239 0.347767 0.352087 0.352495 0.357844 0.360451 0.367313 0.373152 0.382897 0.386244 0.388242 0.393667 0.398509 0.402916 0.407910 0.413018 0.419102 0.421621 0.424464 0.428185 0.432567 0.439805 0.442893 0.444799 0.446934 0.455893 0.463019 0.469919 0.474804 0.476265 0.486000 0.497428 0.510908 0.523968 0.529933 0.545478 0.548501 0.567412 0.568911 0.574137 0.580172 0.584508 0.596712 0.603458 0.612381 0.624670 0.631459 0.642135 0.659379 0.664651 0.679751 0.685779 0.729788 0.734176 0.753290 0.760482 0.776398 0.785880 0.799992 0.803993 0.832914 0.850036 0.867746 0.877760 0.885322 0.902462 0.911068 0.918281 0.940868 0.951434 0.961009 0.966084 0.975041 0.980931 0.994021 1.003620 1.012835 1.031317 1.033850 1.035974 1.050533 1.053521 1.056904 1.064429 1.080529 1.084677 1.095851 1.100546 1.106221 1.118675 1.126481 1.138043 1.146156 1.150604 1.164686 1.180942 1.188108 1.197005 1.208173 1.219729 1.229146 1.232321 1.245643 1.248821 1.270717 1.276259 1.290233 1.300492 1.307217 1.324933 1.344959 1.351663 1.379598 1.396015 1.416882 1.461359 1.494956 1.503969 1.542209 1.563419 1.567513 1.621868 1.799296 22.345513 22.487242 22.519347 22.550990 22.579891 22.589254 22.602291 22.614693 22.634925 22.637607 22.665096 22.673979 22.689266 22.700542 22.723061 22.727450 22.731671 22.746834 22.766803 22.770776 22.784064 22.818706 31.582430 41.569854 29.116584 22.049471 15.956673 15.958389 15.961053 15.954493 15.957276 15.957143 15.959497 15.954323 15.953438 15.954456 15.956647 15.957471 15.956550 15.957208 15.952959 15.956858 15.957054 15.956382 15.956757 15.956414 15.955585 15.955248 2.537693 1.666561 1.404450 1.404354 1.436959 1.402849 1.450397 1.552321 1.463267 1.502367 1.443935 1.434005 1.581899 1.385064 1.489061 1.456076 1.430128 1.368553 1.468372 1.351950 1.521587 1.329799 1.308039 1.208735 1.046136 1.269214 1.144457 1.042850 1.146683 1.144696 1.100438 1.086290 1.250784 1.138614 1.119705 1.187920 1.178182 1.181969 1.057665 1.172309 1.139822 1.082003 1.086152 1.126988 1.161415 1.209846 1.130222 1.277112 1.189738 1.326930 1.305555 1.216548 1.395216 1.310004 1.350370 1.782190 1.551513 1.347076 1.393306 1.450518 1.428775 1.415431 1.421225 1.184752 1.661019 1.707768 1.362740 1.633549 1.875209 1.112235 1.084704 1.132536 1.099096 1.291549 1.252946 1.182732 1.446260 1.294263 1.111737 1.169678 1.164523 1.016377 1.232946 1.207962 1.176722 1.252541 1.232238 1.220489 1.307250 1.227458 1.198560 1.298486 1.250317 1.236549 1.267268 1.187093 1.176313 1.233018 1.085066 1.302289 1.311819 1.211103 1.370874 1.348348 1.405436 1.489949 1.402838 1.230085 1.253788 1.452048 1.356366 1.387370 1.419836 1.159041 1.333779 1.574794 1.430467 1.455812 1.632754 1.430853 1.493244 1.496391 1.550402 1.348018 1.628301 1.554686 1.544956 1.688540 1.689302 1.501140 1.609237 1.498348 1.822039 1.539440 1.736340 1.478022 1.589824 1.675500 1.757499 1.761763 1.933560 2.062325 1.868394 2.117277 2.109957 2.033573 2.239464 1.805713 1.889236 1.613939 1.643260 1.838641 2.238693 2.096372 2.230717 2.064989 2.091344 2.306827 1.968327 1.822493 2.380361 2.189599 2.060680 1.961730 2.087902 2.103860 1.954681 2.078062 2.198594 2.138133 2.151445 2.105200 2.010250 2.113925 2.092879 1.924853 1.978076 1.960917 2.143962 2.138729 2.379541 2.586256 2.783009 2.117369 2.067438 2.201125 2.140800 2.054449 2.292068 2.244409 2.217678 2.338861 2.268255 2.524801 2.357382 2.372914 2.338153 2.668339 2.614378 2.317682 2.992361 2.897027 2.769728 2.889414 2.829757 2.930560 2.912853 2.845533 2.865384 2.874501 2.886588 2.930761 2.935356 2.852684 2.784170 2.547374 2.628845 2.802047 2.782076 2.764343 2.856478 2.758396 2.790435 2.818143 2.864458 2.725060 2.734057 2.867763 2.780576 2.785859 2.885295 2.888856 2.738266 2.740698 2.806697 2.769176 2.866457 2.746392 2.698800 2.729890 2.838492 2.962529 2.972708 2.882233 2.797568 2.798869 2.784480 2.887561 2.881690 2.967577 3.100280 3.171643 2.996790 3.167367 4.104603 3.260210 3.254592 5.375633 57.410221 57.415765 57.390776 57.414678 57.393788 57.408769 57.409318 57.398289 57.412396 57.407294 57.384854 57.411913 57.393456 57.400675 57.393334 57.393667 57.384789 57.395765 57.393732 57.395371 57.400027 57.387037 80.069694 105.841445 9.814515046094D+02 PT9919S 2018-02-22T23:14:49.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|57 H 1S|2S 1.13228 0.85939 0.94308 0.89160 1.00638 1.14437 1.30036 0.19348 0.32412 0.46955 1.15949 0.83072 0.83226 0.82173 1.03197 1.06239 0.88372 0.21141 0.26679 0.04641 1.17438 0.81382 0.71907 0.54274 0.84671 0.86648 0.85724 -0.02725 -0.08386 -0.03597 1.17433 0.81389 0.71641 0.63285 0.87162 0.89411 0.84998 0.04886 0.14723 0.02585 1.17448 0.81381 0.72984 0.52391 0.85739 0.80191 0.85949 -0.00096 -0.14235 -0.01622 1.17430 0.81398 0.71577 0.63575 0.87117 0.86548 0.88809 0.03448 0.03320 0.10479 1.17426 0.81412 0.71979 0.63610 0.87787 0.90489 0.88964 0.14953 0.22156 0.15810 1.17426 0.81406 0.71957 0.66285 0.86865 0.87907 0.92379 0.05010 0.12916 0.25605 1.17428 0.81410 0.72182 0.64198 0.88716 0.91616 0.86422 0.14631 0.24462 0.13013 1.17427 0.81391 0.71518 0.67090 0.87198 0.88085 0.88779 0.01192 0.05844 0.13039 1.17427 0.81406 0.71963 0.65692 0.87668 0.90740 0.88298 0.09990 0.25088 0.15425 1.17420 0.81411 0.72101 0.73775 0.92730 0.91502 0.88567 0.23479 0.22831 0.17894 1.17425 0.81411 0.71847 0.64713 0.87067 0.90298 0.89709 0.08396 0.22304 0.15435 1.17418 0.81420 0.72123 0.72450 0.91189 0.89444 0.92790 0.22901 0.20236 0.25410 1.17430 0.81375 0.74733 0.43696 0.90889 0.90678 0.80174 -0.12538 -0.15813 0.17673 1.17422 0.81412 0.71970 0.66384 0.88321 0.88867 0.91846 0.12873 0.16410 0.23116 1.17435 0.81377 0.75423 0.40023 0.92643 0.89915 0.77636 -0.17412 -0.09663 0.18764 1.17427 0.81423 0.73166 0.70596 0.93508 0.94274 0.80558 0.20982 0.24372 0.10590 1.17428 0.81427 0.73372 0.70047 0.84847 0.92599 0.90744 0.15366 0.21487 0.17795 1.17434 0.81394 0.74945 0.55250 0.92423 0.92353 0.78555 0.09913 0.16011 0.24968 1.17427 0.81395 0.74338 0.57729 0.93179 0.91041 0.81549 0.13189 0.21003 0.25395 1.17425 0.81407 0.74207 0.53311 0.92798 0.91196 0.82558 0.07097 0.15106 0.26707 1.17443 0.81393 0.77684 0.30375 0.76617 0.95985 0.82665 -0.04352 -0.07015 0.16565 1.17432 0.81428 0.75136 0.67746 0.87421 0.81393 0.96488 0.17253 0.11297 0.18361 0.51697 0.27667 0.51403 0.27871 0.51900 0.26291 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 57 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|57 H 1S|2S 1.13233 0.85936 0.94498 0.90169 0.99924 1.12345 1.30602 0.21289 0.31436 0.47636 1.15939 0.83088 0.82382 0.79169 1.03517 1.07442 0.89754 0.21178 0.28171 0.04141 1.17442 0.81384 0.71746 0.57069 0.83864 0.85860 0.85054 -0.03696 -0.08836 -0.04559 1.17436 0.81389 0.71618 0.64442 0.86353 0.89458 0.84392 0.04763 0.15147 0.04099 1.17452 0.81383 0.72989 0.53552 0.84808 0.79635 0.85877 -0.02257 -0.12751 -0.01624 1.17432 0.81398 0.71569 0.64804 0.86426 0.86231 0.88925 0.03123 0.03193 0.08653 1.17429 0.81414 0.71972 0.64446 0.87725 0.89906 0.88193 0.16002 0.20802 0.15238 1.17427 0.81408 0.71915 0.67259 0.86178 0.87628 0.92450 0.06384 0.13314 0.23168 1.17430 0.81411 0.72189 0.64918 0.88144 0.91249 0.86345 0.17686 0.23720 0.13269 1.17429 0.81391 0.71503 0.67671 0.86163 0.88054 0.88769 0.00779 0.05935 0.12683 1.17430 0.81408 0.71957 0.66050 0.86874 0.90440 0.88129 0.09938 0.24013 0.15992 1.17423 0.81417 0.72010 0.74888 0.92374 0.90759 0.88282 0.24296 0.22979 0.18767 1.17427 0.81414 0.71898 0.65374 0.86383 0.90030 0.89860 0.08331 0.22061 0.16921 1.17422 0.81423 0.71970 0.73364 0.90511 0.88747 0.92035 0.22313 0.20127 0.25216 1.17435 0.81379 0.74641 0.46407 0.90089 0.90406 0.78948 -0.12092 -0.18235 0.19450 1.17425 0.81413 0.72029 0.67148 0.87762 0.88076 0.91856 0.13061 0.16240 0.23121 1.17440 0.81380 0.75250 0.43593 0.91580 0.89623 0.76598 -0.17913 -0.11109 0.20102 1.17428 0.81429 0.73206 0.70205 0.93533 0.93392 0.81083 0.21371 0.22432 0.10358 1.17428 0.81429 0.73167 0.70708 0.84588 0.92344 0.90736 0.14679 0.21920 0.19005 1.17437 0.81396 0.74865 0.56700 0.91756 0.92323 0.77610 0.09965 0.15095 0.25394 1.17430 0.81398 0.74284 0.58464 0.92417 0.91074 0.80788 0.13584 0.20566 0.25931 1.17430 0.81409 0.74242 0.54710 0.91885 0.90883 0.81345 0.06502 0.13904 0.27627 1.17447 0.81398 0.77430 0.32887 0.75488 0.95609 0.81825 -0.03816 -0.08335 0.18124 1.17435 0.81432 0.74804 0.68435 0.88651 0.79000 0.95829 0.18359 0.10821 0.18864 0.51957 0.27622 0.51666 0.28459 0.51718 0.26386 0.51704 0.25886 0.51668 0.28381 0.51542 0.25999 0.51422 0.25466 0.51703 0.26976 0.51640 0.27456 0.51576 0.26895 0.51570 0.26856 0.51595 0.25176 0.51354 0.26562 0.51480 0.26382 0.51472 0.28616 0.51710 0.26636 0.51329 0.25729 0.51207 0.26981 0.51276 0.25043 0.51136 0.26787 0.51378 0.26234 0.51028 0.29686 0.51329 0.27777 0.51819 0.25618 0.51350 0.27072 0.51083 0.30056 0.51742 0.22986 0.51745 0.25085 0.51275 0.23283 0.51623 0.24650 0.51198 0.27005 0.51338 0.24470 0.51195 0.26964 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 57 O N C C C 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 -0.270688 -0.147818 0.346708 -0.190965 0.409373 -0.117545 -0.531265 -0.471318 -0.563612 -0.203776 -0.522318 -0.831945 -0.496995 -0.831279 0.315712 -0.581303 0.334562 -0.644376 -0.660045 -0.425418 -0.559359 -0.399383 0.319434 -0.536300 0.204214 0.198745 0.218953 0.224100 0.199518 0.224594 0.231118 0.213211 0.209037 0.215285 0.215741 0.232284 0.220838 0.221377 0.199118 0.216542 0.229423 0.218120 0.236814 0.220762 0.223884 0.192859 0.208939 0.225636 0.215779 0.188614 0.252717 0.231702 0.254418 0.237267 0.217971 0.241923 0.218413 0.00000 3.48624990e-01 -3.18461425e-01 -1.35785201e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8861 -0.8094 -0.3451 1.2488 -136.3248 -140.8073 -148.4180 10.7306 1.7729 1.0703 5.5252 1.0428 -6.5680 10.7306 1.7729 1.0703 -119.9269 -0.6407 -5.8779 -53.0183 -90.7062 -12.2365 -6.2317 -1.6967 -5.1408 -9.3960 -11364.2096 -1551.4577 -996.3049 471.4810 23.4860 -23.9198 -1.6323 -46.5856 -10.2487 -2159.1169 -2259.1263 -423.1152 11.3434 -10.4714 -27.8260 0 -986.7352458 6.486E-9 3.061E-5 4.1078795,0.7752752,-4.8831546,7.9779428,1.318082,0.7957577 C01 [X(C22H33N1O1)] 0.348625 -0.3184614 -0.1357852 @ -0.000030408 0.000005705 0.000025144 0.000084896 -0.000049136 -0.000001675 -0.000007276 -0.000004417 -0.000032131 0.000029715 -0.000010824 0.000003810 -0.000026110 0.000124629 -0.000010007 -0.000030286 0.000028926 0.000014131 0.000036772 0.000029565 -0.000043105 -0.000049001 -0.000007505 -0.000036370 -0.000049438 0.000064096 -0.000044814 -0.000031325 0.000036742 0.000001026 -0.000015437 -0.000027528 0.000042735 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0.000013282 -0.000004012 0.000005973 -0.000002240 0.000012509 0.000005798 -0.000007376 -0.000013040 0.000004443 -0.000029956 -0.000012183 0.000043222 -0.000003134 -0.000007373 -0.000024358 -0.000015990 -0.000031321 -0.000010607 0.000018009 -0.000000081 -0.000013606 0.000023314 0.000023774 -0.000011668 -0.000006772 0.000008083 0.000037017 0.000006240 0.000052114 -0.000009834 -0.000000388 0.000022763 0.000023920 -0.000001581 0.000007450 -0.000022522 0.000016997 0.000047729 -0.000008335 0.000024058 -0.000000561 0.000001842 0.000007428 -0.000002753 -0.000001286 -0.000002838 -0.000011216 -0.000014006 0.000000361 0.000012877 -0.000010153 0.000009088 0.000018007 0.000011914 0.000006965 0.000010776 -0.000005981 0.000001268 294.2414999999998 AuxInfo=1/0/N:12,14,18,19,24,16,22,13,20,11,7,8,9,21,17,23,15,10,6,4,3,5,2,1/E:(3,4)/CRV:7.3,9.3,14.3,15.3,16.3,17.3/rA:57ONCCCCCCCCCCCCC3CC3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s4;s3;s5s7;s6;s8s10;s3;s6;s5;s10;s13;s15s16;s2;s2;s15;s17;s20;s1s21s22;s1;s4;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;s16;s16;s18;s18;s18;s19;s19;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000257631 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C22H33NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.2414999999998 0 1 AuxInfo=1/0/N:12,14,18,19,24,16,22,13,20,11,7,8,9,21,17,23,15,10,6,4,3,5,2,1/E:(3,4)/CRV:7.3,9.3,14.3,15.3,16.3,17.3/rA:57ONCCCCCCCCCCCCC3CC3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s4;s3;s5s7;s6;s8s10;s3;s6;s5;s10;s13;s15s16;s2;s2;s15;s17;s20;s1s21s22;s1;s4;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;s16;s16;s18;s18;s18;s19;s19;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8760.inp" -scrdir="/scratch/" chk=000257631-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000257631 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 16 14 12 12 12 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 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000189 0.000043 0.042389 0.006861 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.029022e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2179.1029514006 306 708 306 90 90 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 57 57 57 1.00e+00 60 F C22H33NO 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 0 294.2414999999998 AuxInfo=1/0/N:12,14,18,19,24,16,22,13,20,11,7,8,9,21,17,23,15,10,6,4,3,5,2,1/E:(3,4)/CRV:7.3,9.3,14.3,15.3,16.3,17.3/rA:57ONCCCCCCCCCCCCC3CC3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s4;s3;s5s7;s6;s8s10;s3;s6;s5;s10;s13;s15s16;s2;s2;s15;s17;s20;s1s21s22;s1;s4;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;s16;s16;s18;s18;s18;s19;s19;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6638402 0.1038198 0.0992801 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= 22155 NPrTT= 110349 LenC2= 18880 LenP2D= 58807. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 4.45D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 291 291 292 292 294 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -986.254827617879 -986.396044225653 -0.141216607775 -986.707976396996 -0.311932171343 -986.707925481558 0.000050915438 -986.733365044083 -0.025439562525 -986.734808179283 -0.001443135200 -986.734861280207 -0.000053100925 -986.734871152991 -0.000009872784 -986.735221500764 -0.000350347773 -986.735234506844 -0.000013006080 -986.735232330017 0.000002176828 -986.735235093941 -0.000002763925 -986.735235150531 -0.000000056589 -986.735235152444 -0.000000001913 -986.735235152713 -0.000000000270 -986.735235152714 0.000000000000 -986.735235152724 -0.000000000010 -986.735235153 17 9.814515521895e+02 -6.651014181118e+03 2.503724442375e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303760 IEndB= 303760 NGot= 939524096 MDV= 939330919 LenX= 939330919 LenY= 939236842 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= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 939523216 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= 740000000 NMat= 174 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= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 1.94D-14 1.00D-09 XBig12= 3.80D+02 1.09D+01. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 1.94D-14 1.00D-09 XBig12= 1.12D+02 3.20D+00. 171 vectors produced by pass 2 Test12= 1.94D-14 1.00D-09 XBig12= 4.48D-01 4.53D-02. 171 vectors produced by pass 3 Test12= 1.94D-14 1.00D-09 XBig12= 1.61D-04 1.40D-03. 77 vectors produced by pass 4 Test12= 1.94D-14 1.00D-09 XBig12= 1.32D-08 6.89D-06. 3 vectors produced by pass 5 Test12= 1.94D-14 1.00D-09 XBig12= 8.90D-13 6.48D-08. 2 vectors produced by pass 6 Test12= 1.94D-14 1.00D-09 XBig12= 8.81D-16 1.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 766 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 330.464 -4.257 221.345 -3.372 -5.817 180.015 472.308 -2.385 422.074 -13.128 -22.635 316.767 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12059.900S 2018-02-23T00:05:29.000+01:00 -18.78209 -13.97833 -9.95143 -9.94415 -9.92666 -9.90213 -9.90143 -9.90110 -9.89995 -9.89496 -9.89364 -9.89324 -9.89265 -9.89023 -9.88989 -9.88737 -9.88659 -9.88335 -9.88061 -9.87894 -9.87887 -9.87363 -9.87350 -9.87122 -0.95681 -0.82531 -0.77908 -0.75874 -0.72538 -0.70208 -0.68162 -0.67464 -0.66016 -0.64814 -0.63483 -0.62352 -0.61748 -0.58813 -0.58721 -0.55875 -0.54653 -0.53387 -0.52621 -0.52090 -0.48590 -0.46938 -0.46131 -0.44808 -0.43224 -0.42360 -0.41945 -0.40728 -0.40465 -0.40040 -0.39632 -0.38828 -0.38437 -0.37664 -0.37470 -0.36899 -0.36010 -0.35694 -0.35476 -0.35190 -0.34694 -0.34094 -0.33305 -0.32936 -0.32742 -0.32432 -0.31850 -0.31700 -0.31062 -0.30604 -0.30372 -0.29837 -0.29071 -0.28426 -0.27902 -0.27376 -0.26478 -0.26124 -0.25693 -0.25436 -0.24797 -0.23934 -0.23334 -0.20681 -0.17719 -0.14878 -0.02779 -0.01177 0.05161 0.06509 0.07785 0.08553 0.08736 0.09261 0.09463 0.09814 0.10228 0.10509 0.10774 0.11109 0.11323 0.11789 0.12191 0.12909 0.13016 0.13702 0.14156 0.14464 0.14848 0.15197 0.15410 0.15586 0.16250 0.16271 0.16529 0.16785 0.17381 0.17446 0.17623 0.18006 0.18144 0.18414 0.19304 0.19782 0.19986 0.20259 0.20971 0.21247 0.21442 0.21582 0.22004 0.22643 0.23162 0.23723 0.23855 0.24184 0.24560 0.25336 0.25826 0.26174 0.26720 0.27044 0.27558 0.28663 0.29165 0.29502 0.30080 0.30409 0.30629 0.31117 0.31217 0.31714 0.32183 0.32626 0.33459 0.34224 0.34777 0.35209 0.35250 0.35784 0.36045 0.36732 0.37315 0.38290 0.38625 0.38824 0.39367 0.39851 0.40292 0.40791 0.41302 0.41910 0.42162 0.42446 0.42818 0.43257 0.43980 0.44289 0.44480 0.44693 0.45589 0.46302 0.46992 0.47480 0.47627 0.48600 0.49743 0.51091 0.52397 0.52994 0.54548 0.54850 0.56742 0.56891 0.57414 0.58017 0.58451 0.59671 0.60347 0.61238 0.62467 0.63146 0.64214 0.65939 0.66465 0.67976 0.68578 0.72979 0.73418 0.75329 0.76048 0.77640 0.78588 0.79999 0.80399 0.83291 0.85003 0.86775 0.87776 0.88532 0.90246 0.91107 0.91828 0.94087 0.95144 0.96101 0.96608 0.97504 0.98093 0.99402 1.00362 1.01284 1.03132 1.03385 1.03597 1.05053 1.05352 1.05690 1.06443 1.08053 1.08468 1.09585 1.10055 1.10622 1.11868 1.12648 1.13804 1.14615 1.15060 1.16468 1.18094 1.18811 1.19700 1.20817 1.21973 1.22914 1.23232 1.24564 1.24882 1.27072 1.27626 1.29023 1.30050 1.30722 1.32493 1.34496 1.35166 1.37960 1.39602 1.41688 1.46136 1.49495 1.50397 1.54221 1.56342 1.56751 1.62187 1.79929 22.34551 22.48724 22.51935 22.55099 22.57989 22.58926 22.60229 22.61469 22.63493 22.63761 22.66509 22.67398 22.68927 22.70054 22.72306 22.72745 22.73167 22.74684 22.76680 22.77078 22.78407 22.81871 31.58243 41.56985 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 57 O N C C C 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 -0.270689 -0.147831 0.346444 -0.190806 0.409515 -0.117480 -0.531352 -0.471288 -0.563622 -0.203838 -0.522204 -0.831888 -0.497054 -0.831358 0.315705 -0.581299 0.334599 -0.644346 -0.660049 -0.425416 -0.559354 -0.399376 0.319437 -0.536309 0.204191 0.198727 0.218971 0.224119 0.199516 0.224593 0.231122 0.213215 0.209031 0.215262 0.215711 0.232282 0.220846 0.221385 0.199119 0.216554 0.229429 0.218122 0.236812 0.220761 0.223885 0.192849 0.208935 0.225631 0.215779 0.188610 0.252716 0.231694 0.254420 0.237259 0.217972 0.241924 0.218416 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 22 23 24 O N C C C C C C C C C C C C C C C C C C C C C C -0.270689 -0.147831 0.346444 0.013385 0.409515 0.081247 -0.088263 -0.047179 -0.119285 0.005193 -0.091230 -0.157375 -0.081381 -0.146995 0.315705 -0.136653 0.334599 -0.016930 -0.002944 -0.193722 -0.304934 -0.162117 0.319437 0.142003 0.00000 -3.45355711e-01 -3.22498052e-01 1.34796264e-01 3.30463783e+02 -4.25739359e+00 2.21344966e+02 -3.37152094e+00 -5.81720994e+00 1.80015311e+02 -1.6271 -0.0008 0.0001 0.0002 5.6599 22.8811 37.5428 48.9672 64.2203 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.9548 48.9199 64.0642 86.5173 100.8220 121.2518 134.6870 139.2912 164.3562 167.8471 192.9042 198.0912 208.8935 220.9586 228.7615 237.1849 251.7487 261.9787 271.9234 288.0287 299.1319 303.9927 333.3365 343.2728 355.7832 374.7834 377.7642 389.9830 399.9784 415.2234 427.2690 448.8382 475.0052 498.5408 522.7216 541.5759 556.1061 572.0625 584.6477 587.7779 610.5094 643.8148 682.9466 710.2734 719.6323 749.4879 778.8653 806.2831 808.0849 826.2952 838.4790 841.9659 863.5665 874.0703 893.2731 922.0366 923.9165 932.1682 948.4332 961.3018 967.8021 980.6399 1000.6694 1001.9523 1015.9553 1031.0678 1038.1209 1044.4622 1054.0360 1060.1159 1085.3689 1087.1282 1100.0450 1108.8661 1112.0626 1120.9900 1125.6659 1132.6153 1139.2366 1142.2090 1160.3698 1170.0121 1170.8473 1175.7316 1194.1400 1201.5575 1208.5155 1224.3664 1227.4832 1236.5084 1244.6387 1249.4468 1257.5226 1265.8772 1278.6642 1283.8508 1294.1757 1301.5894 1308.5241 1321.0847 1323.5374 1329.1268 1335.2050 1340.1901 1361.6023 1369.0286 1374.3015 1381.6502 1394.6904 1418.9065 1423.9682 1437.3189 1442.7678 1454.4577 1455.2925 1457.1443 1462.5408 1464.0358 1465.4814 1473.0313 1474.2153 1475.7588 1478.6201 1481.2723 1484.4080 1490.4636 1492.9442 1494.0062 1497.3063 1500.5966 1579.3511 1623.7061 2856.3667 2871.7197 2926.5887 2940.9258 2953.8863 2954.1099 2959.3129 2979.9057 2981.0277 2986.5777 2987.3790 2994.3159 2997.2577 3002.6526 3016.7659 3020.1192 3023.8036 3030.0682 3034.4051 3039.3050 3050.0664 3051.7832 3063.1262 3068.0287 3076.2775 3080.4010 3087.5320 3094.2669 3099.7156 3109.8088 3119.7431 3137.9050 3159.8062 3.8014 3.4207 3.3361 3.3249 2.5830 2.4054 2.9849 2.6928 1.6822 2.0098 2.9244 1.7818 2.0506 1.3957 1.9617 1.4771 1.5225 1.8770 1.2913 2.3717 2.1647 2.5289 2.5456 3.2565 2.5899 2.6692 2.7035 3.4319 3.2127 3.3607 2.9021 2.7649 2.7267 3.8471 3.2842 3.3503 2.9893 2.9808 3.7505 3.5761 3.1641 2.8554 3.0885 4.2365 3.3664 2.4158 2.2551 1.5829 1.8131 2.2709 2.1410 2.2782 2.0856 2.4996 1.6880 2.5512 1.7244 1.3755 1.8738 2.2336 1.9046 2.1887 2.5010 3.8091 2.0619 1.5357 1.8304 2.3899 2.1518 2.2383 1.9826 1.2432 2.0333 2.0726 1.2631 1.6600 2.4316 1.6646 1.6052 1.5138 2.0687 2.2047 1.6200 1.5821 1.6673 1.7753 1.8131 1.8121 2.0070 1.9651 1.9052 1.5596 1.9847 1.6670 1.4392 1.3775 1.3229 1.3757 1.3983 1.4637 1.4057 1.5318 1.3985 1.4771 1.4325 1.3245 1.4378 4.8995 1.2005 1.1363 3.0813 1.2716 1.1356 1.0957 1.1165 1.0593 1.0584 1.0892 1.0504 1.0502 1.0744 1.0723 1.0545 1.0821 1.0589 1.0855 1.0739 2.4001 1.0582 1.0545 7.2022 6.9171 1.0573 1.0579 1.0814 1.0838 1.0390 1.0588 1.0830 1.0590 1.0361 1.0590 1.0602 1.0462 1.0564 1.0620 1.0752 1.0943 1.0747 1.0983 1.1031 1.1037 1.1006 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