Gaussian 09 GINC-KIMIK2034 CBGUSER 000202914 EM64L-G09RevD.01 7-Nov-2017 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 306.2521999999998 0 1 AuxInfo=1/0/N:25,21,22,19,20,23,24,13,14,11,12,17,18,16,15,6,9,10,7,8,4,5,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,17.3,18.3,19.3,20.3/rA:52ONCCCCC3C3C3C3C3C3C3C3CCCCC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s4s5;s3;s3;s4s7;s4s8;s7;s8;s9;s10;s1;s2s15;s2;s2;s11;s12;s13s19;s14s20;s17;s18;s23s24;s3;s4;s5;s6;s6;s11;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s23;s23;s24;s24;s21;s22;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17833.inp" -scrdir="/scratch/" chk=000202914.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 000202914 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 16 14 12 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 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 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 0 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 22 23 23 23 24 24 24 25 25 5 15 16 17 18 5 7 8 26 6 9 10 27 6 28 29 30 9 11 10 12 13 14 19 31 20 32 21 33 22 34 16 35 36 37 38 23 39 40 24 41 42 21 43 22 44 49 50 25 45 46 25 47 48 51 52 1.4396 1.4511 1.4973 1.501 1.5007 1.5663 1.5175 1.5185 1.1065 1.5563 1.5195 1.5203 1.1065 1.5495 1.1091 1.107 1.1011 1.4213 1.3877 1.4224 1.3868 1.3871 1.3871 1.4064 1.087 1.4068 1.0872 1.4065 1.0867 1.4068 1.0871 1.5371 1.1022 1.1019 1.1107 1.1122 1.5377 1.1114 1.1113 1.5381 1.1119 1.111 1.3938 1.0882 1.3935 1.0884 1.088 1.0885 1.5337 1.1046 1.1086 1.5336 1.1087 1.1047 1.1055 1.1062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 16 16 17 5 5 5 7 7 8 6 6 6 9 9 10 1 1 1 3 3 6 4 4 4 5 5 29 3 3 9 3 3 10 4 4 7 4 4 8 7 7 19 8 8 20 9 9 21 10 10 22 1 1 1 16 16 35 2 2 2 15 15 37 2 2 2 23 23 39 2 2 2 24 24 41 11 11 21 12 12 22 13 13 19 14 14 20 17 17 17 25 25 45 18 18 18 25 25 47 23 23 23 24 24 51 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 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 15 17 18 18 7 8 26 8 26 26 9 10 27 10 27 27 3 6 28 6 28 28 5 29 30 29 30 30 9 11 11 10 12 12 7 13 13 8 14 14 19 31 31 20 32 32 21 33 33 22 34 34 16 35 36 35 36 36 15 37 38 37 38 38 23 39 40 39 40 40 24 41 42 41 42 42 21 43 43 22 44 44 19 49 49 20 50 50 25 45 46 45 46 46 25 47 48 47 48 48 24 51 52 51 52 52 114.6468 110.7815 110.8896 111.0754 107.9365 104.5805 110.6369 106.51 112.6917 113.9834 106.2111 107.1593 111.1247 106.261 112.861 112.793 104.1949 110.91 109.4 110.3371 110.3102 111.4519 109.9047 109.4808 110.0877 109.3338 110.9183 107.0613 113.5689 126.0078 120.4232 113.2091 126.2341 120.5554 113.2382 126.2645 120.4938 113.5283 126.1544 120.3171 118.8841 120.9281 120.1869 118.8802 121.0002 120.1191 118.8955 121.0245 120.08 118.9623 120.9933 120.044 102.7623 110.4508 108.6043 111.9178 112.9298 109.9235 107.2189 114.3371 111.1703 109.8918 108.5863 105.5401 109.8142 112.6932 107.7985 109.8745 109.5873 106.9806 109.7742 107.7157 112.7326 109.4093 109.9085 107.2033 120.6816 119.3354 119.983 120.6161 119.3631 120.0207 120.6207 119.3761 120.0032 120.6688 119.3416 119.9894 111.0215 109.699 109.3211 110.5874 109.575 106.5267 111.1515 109.2583 109.6484 109.5654 110.5847 106.5151 109.8703 110.1882 110.183 110.1757 110.1869 106.1791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 5 5 5 17 17 17 18 18 18 16 16 16 18 18 18 16 16 16 17 17 17 7 7 7 8 8 8 26 26 26 5 5 8 8 26 26 5 5 7 7 26 26 9 9 9 10 10 10 27 27 27 6 6 10 10 27 27 6 6 9 9 27 27 1 1 1 3 3 3 28 28 28 3 3 11 11 3 3 9 9 3 3 12 12 3 3 10 10 4 4 7 7 4 4 8 8 7 7 31 31 8 8 32 32 9 9 33 33 10 10 34 34 1 1 1 35 35 35 36 36 36 2 2 2 39 39 39 40 40 40 2 2 2 41 41 41 42 42 42 11 11 43 43 12 12 44 44 17 17 17 45 45 45 46 46 46 18 18 18 47 47 47 48 48 48 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 5 5 5 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 16 16 16 16 16 16 16 16 16 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 21 21 21 21 22 22 22 22 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 3 6 28 16 35 36 15 37 38 15 37 38 23 39 40 23 39 40 24 41 42 24 41 42 1 6 28 1 6 28 1 6 28 9 11 9 11 9 11 10 12 10 12 10 12 5 29 30 5 29 30 5 29 30 7 13 7 13 7 13 8 14 8 14 8 14 4 29 30 4 29 30 4 29 30 4 13 4 13 19 31 19 31 4 14 4 14 20 32 20 32 21 33 21 33 22 34 22 34 21 43 21 43 22 44 22 44 19 49 19 49 20 50 20 50 2 37 38 2 37 38 2 37 38 25 45 46 25 45 46 25 45 46 25 47 48 25 47 48 25 47 48 13 49 13 49 14 50 14 50 24 51 52 24 51 52 24 51 52 23 51 52 23 51 52 23 51 52 -160.4959 80.7924 -42.5483 -169.7605 -50.2264 70.3887 90.1312 -31.9503 -151.3229 -146.0537 91.8649 -27.5078 -176.3883 60.7683 -57.0529 59.9032 -62.9402 179.2385 176.6009 57.5517 -60.5136 -59.7523 -178.8015 63.1332 -67.0914 52.0109 175.5889 179.7774 -61.1203 62.4577 56.6324 175.7347 -60.6873 -57.7102 122.4263 54.1241 -125.7395 179.8183 -0.0452 59.1668 -120.4145 -54.9749 125.4438 -179.8821 0.5367 -60.3594 59.7446 177.179 52.9043 173.0084 -69.5572 176.5434 -63.3526 54.0818 58.6049 -120.7138 -55.2769 125.4044 -179.3967 1.2846 -58.8473 121.2997 54.3826 -125.4704 178.5446 -1.3084 120.568 0.3748 -117.4634 5.6341 -114.5592 127.6027 -117.2796 122.5272 4.689 1.0507 -179.5868 -179.0773 0.2852 179.5194 -0.8268 -0.3355 179.3183 0.6413 -179.4962 -179.751 0.1116 179.5298 -0.728 -0.0233 179.7189 179.2656 -0.7739 -0.0079 179.9526 179.7529 -0.0063 -0.091 -179.8502 0.1168 -179.9146 -179.5396 0.429 -0.0833 179.8052 -179.8278 0.0606 -0.2116 179.8367 179.8275 -0.1241 -0.0153 -179.8556 179.7464 -0.0939 179.0127 -56.1706 58.807 60.5034 -174.6799 -59.7023 -64.1798 60.6368 175.6145 -57.5269 179.945 63.4764 66.9651 -55.563 -172.0316 -175.7606 61.7113 -54.7573 57.3376 -63.6955 179.9148 175.3406 54.3075 -62.0823 -67.2001 171.7668 55.3771 0.1594 -179.8892 -179.809 0.1423 0.1039 179.9432 -179.7838 0.0555 55.2034 176.7793 -66.383 177.2155 -61.2086 55.629 -65.6503 55.9256 172.7633 -55.1529 -176.7363 66.4313 65.6997 -55.8837 -172.7161 -177.1876 61.229 -55.6035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 312 312 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20910 NPrTT= 105717 LenC2= 17227 LenP2D= 53051. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 4.23D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 312 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00200 0.00409 0.00490 0.00507 0.00540 0.00682 0.00756 0.01156 0.01193 0.01210 0.01409 0.01441 0.01453 0.01588 0.01869 0.02052 0.02054 0.02088 0.02089 0.02094 0.02095 0.02130 0.02131 0.02132 0.02160 0.02164 0.02171 0.02175 0.02194 0.02910 0.03754 0.03949 0.04251 0.04400 0.04673 0.04685 0.04764 0.04879 0.04921 0.04993 0.05192 0.05264 0.05330 0.05422 0.05466 0.05572 0.05837 0.05893 0.06069 0.06608 0.06700 0.07709 0.07896 0.07936 0.07986 0.08362 0.08500 0.08702 0.08914 0.08992 0.09122 0.09330 0.09370 0.10166 0.10960 0.11149 0.11768 0.12011 0.12424 0.13379 0.14427 0.14999 0.15808 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16178 0.16800 0.18407 0.20129 0.21132 0.21998 0.22000 0.22161 0.22615 0.22692 0.22896 0.24409 0.24557 0.24623 0.25058 0.26209 0.27014 0.27494 0.27807 0.28284 0.28314 0.28521 0.28720 0.28871 0.29024 0.30459 0.30612 0.32011 0.32221 0.32416 0.32420 0.32475 0.32492 0.32684 0.32722 0.32747 0.32882 0.32940 0.32973 0.33000 0.33009 0.33090 0.33169 0.33210 0.33430 0.33555 0.33604 0.34181 0.34991 0.35010 0.35035 0.35081 0.35142 0.35159 0.35189 0.35293 0.35715 0.38546 0.38746 0.40660 0.41579 0.41606 0.43390 0.44517 0.45345 0.45668 0.46637 0.46689 0.47550 0.49038 RFO step: Lambda=-2.14126135D-08. 1 2 0.00041699 0.00000017 0.00000005 0.00000002 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 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 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 2.77537 2.77620 2.80279 2.80784 2.80718 2.96515 2.88425 2.88670 2.08306 2.97913 2.88582 2.88817 2.08551 2.96132 2.10104 2.08878 2.08681 2.68532 2.65760 2.68753 2.65946 2.65970 2.65959 2.67808 2.07108 2.67929 2.07195 2.67874 2.07233 2.67950 2.07208 2.90318 2.09697 2.10303 2.11049 2.08840 2.91450 2.12342 2.08917 2.91489 2.08987 2.12263 2.67330 2.07108 2.67235 2.07092 2.07119 2.07104 2.92107 2.09243 2.09231 2.92150 2.09256 2.09238 2.09097 2.09775 1.97691 1.96515 1.97232 1.94118 1.87305 1.83888 1.91556 1.88592 1.96877 1.97453 1.85295 1.86127 1.93535 1.87918 1.96298 1.96557 1.86301 1.97502 1.89819 1.90917 1.89289 1.92311 1.91459 1.90086 1.91377 1.89891 1.93997 1.89519 1.97685 2.20664 2.09968 1.97585 2.20719 2.10009 1.97208 2.20967 2.10111 1.97165 2.21231 2.09919 2.08459 2.09761 2.10097 2.08490 2.09961 2.09866 2.08359 2.10013 2.09946 2.08499 2.10026 2.09792 1.86189 1.94428 1.91511 1.91376 1.94246 1.88697 1.94302 1.96536 1.90347 1.89874 1.88548 1.86454 1.94059 1.93172 1.90016 1.90332 1.91886 1.86783 1.93595 1.89008 1.94274 1.92020 1.90100 1.87285 2.09928 2.09267 2.09123 2.09833 2.09293 2.09192 2.09807 2.09313 2.09199 2.09885 2.09283 2.09150 1.92987 1.90987 1.89839 1.93161 1.91290 1.88023 1.93413 1.89609 1.90961 1.91097 1.93188 1.88002 1.92134 1.93052 1.90685 1.92951 1.90749 1.86716 -2.87927 1.30291 -0.84029 3.09141 -1.10377 0.98520 1.43814 -0.69968 -2.76624 -2.62745 1.51792 -0.54864 -3.01464 1.15029 -0.89808 1.03447 -1.08378 -3.13215 3.02104 0.91228 -1.14247 -1.03195 -3.14072 1.08773 -1.18271 0.96003 3.05798 3.09366 -1.04679 1.05116 0.96246 3.10520 -1.08003 -1.04706 2.08730 0.92815 -2.22067 3.12417 -0.02465 1.05823 -2.07247 -0.93967 2.21282 -3.13230 0.02019 -1.03487 1.04168 3.11323 0.96550 3.04206 -1.16958 3.11116 -1.09547 0.97608 1.02625 -2.08784 -0.96186 2.20724 -3.13740 0.03169 -1.03311 2.09967 0.94943 -2.20097 3.12342 -0.02698 2.12871 0.05096 -2.03506 0.05418 -2.02357 2.17360 -2.02517 2.18026 0.09425 0.02139 3.13739 -3.11347 0.00254 3.13992 -0.00875 -0.00936 3.12515 -0.00071 -3.13413 3.13074 -0.00268 3.13549 -0.01150 0.00549 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0.00009 -0.00003 0.00004 -0.00010 0.00007 -0.00004 0.00005 -0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00002 0.00000 -0.00003 0.00002 -0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00005 -0.00003 -0.00002 0.00005 0.00001 -0.00005 0.00005 0.00000 -0.00005 0.00005 0.00001 -0.00006 0.00001 0.00001 0.00001 0.00002 0.00006 0.00007 0.00010 0.00008 -0.00011 -0.00016 -0.00025 -0.00045 -0.00045 -0.00054 -0.00075 -0.00074 -0.00020 -0.00010 -0.00015 0.00009 0.00019 0.00014 0.00025 0.00015 0.00012 -0.00008 -0.00018 -0.00021 0.00015 0.00010 0.00007 0.00013 0.00008 0.00005 0.00013 0.00009 0.00005 0.00001 -0.00004 0.00001 -0.00003 0.00004 0.00000 0.00007 0.00001 0.00007 0.00000 0.00005 -0.00002 0.00011 0.00005 0.00012 0.00009 0.00003 0.00010 0.00011 0.00005 0.00012 0.00001 0.00000 0.00001 0.00000 0.00004 0.00003 0.00005 0.00000 0.00007 0.00002 0.00002 -0.00004 -0.00009 -0.00003 -0.00007 -0.00013 -0.00007 -0.00011 -0.00009 -0.00003 -0.00007 -0.00004 -0.00003 0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00004 -0.00012 -0.00007 -0.00006 -0.00001 0.00010 0.00007 0.00003 0.00001 0.00002 0.00003 0.00001 0.00002 0.00004 0.00001 -0.00002 -0.00005 0.00001 0.00004 0.00003 0.00005 -0.00002 -0.00004 0.00001 -0.00001 -0.00003 -0.00003 -0.00003 -0.00003 0.00004 0.00003 0.00006 0.00005 -0.00063 -0.00066 -0.00047 -0.00058 -0.00061 -0.00042 -0.00055 -0.00058 -0.00040 -0.00004 0.00002 -0.00004 -0.00020 -0.00014 -0.00021 -0.00008 -0.00002 -0.00008 0.00006 0.00008 0.00003 0.00014 0.00016 0.00011 0.00022 0.00025 0.00020 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00003 -0.00004 -0.00005 -0.00009 -0.00011 -0.00011 -0.00006 -0.00008 -0.00009 0.00001 0.00007 0.00003 -0.00005 0.00001 -0.00002 -0.00002 0.00004 0.00001 2.77532 2.77616 2.80290 2.80796 2.80726 2.96514 2.88421 2.88666 2.08307 2.97911 2.88585 2.88817 2.08551 2.96136 2.10106 2.08879 2.08679 2.68531 2.65759 2.68752 2.65944 2.65968 2.65958 2.67806 2.07108 2.67927 2.07195 2.67873 2.07233 2.67947 2.07208 2.90315 2.09699 2.10304 2.11048 2.08840 2.91445 2.12345 2.08914 2.91487 2.08984 2.12265 2.67329 2.07108 2.67233 2.07092 2.07118 2.07103 2.92109 2.09241 2.09231 2.92152 2.09255 2.09237 2.09096 2.09775 1.97680 1.96500 1.97224 1.94110 1.87305 1.83888 1.91554 1.88594 1.96877 1.97454 1.85298 1.86127 1.93537 1.87915 1.96296 1.96557 1.86307 1.97496 1.89824 1.90916 1.89287 1.92309 1.91459 1.90082 1.91380 1.89888 1.93995 1.89524 1.97684 2.20665 2.09968 1.97588 2.20718 2.10008 1.97209 2.20967 2.10110 1.97164 2.21232 2.09920 2.08459 2.09762 2.10095 2.08491 2.09963 2.09862 2.08360 2.10014 2.09944 2.08499 2.10027 2.09792 1.86193 1.94431 1.91505 1.91358 1.94267 1.88695 1.94295 1.96522 1.90344 1.89901 1.88537 1.86462 1.94059 1.93160 1.90016 1.90330 1.91890 1.86792 1.93592 1.89012 1.94264 1.92028 1.90096 1.87291 2.09927 2.09265 2.09126 2.09833 2.09291 2.09194 2.09807 2.09310 2.09201 2.09884 2.09280 2.09153 1.92986 1.90984 1.89844 1.93158 1.91288 1.88028 1.93413 1.89604 1.90966 1.91097 1.93183 1.88006 1.92135 1.93046 1.90686 1.92952 1.90749 1.86718 -2.87921 1.30297 -0.84019 3.09149 -1.10388 0.98505 1.43789 -0.70013 -2.76668 -2.62800 1.51717 -0.54939 -3.01485 1.15020 -0.89823 1.03456 -1.08358 -3.13200 3.02129 0.91242 -1.14235 -1.03203 -3.14090 1.08751 -1.18257 0.96013 3.05804 3.09379 -1.04670 1.05121 0.96259 3.10529 -1.07998 -1.04705 2.08727 0.92816 -2.22070 3.12421 -0.02465 1.05831 -2.07246 -0.93960 2.21282 -3.13225 0.02017 -1.03476 1.04174 3.11335 0.96559 3.04208 -1.16949 3.11127 -1.09542 0.97619 1.02626 -2.08785 -0.96185 2.20724 -3.13736 0.03172 -1.03306 2.09967 0.94950 -2.20095 3.12344 -0.02702 2.12861 0.05092 -2.03513 0.05405 -2.02364 2.17349 -2.02526 2.18024 0.09418 0.02135 3.13736 -3.11347 0.00255 3.13994 -0.00875 -0.00939 3.12511 -0.00083 -3.13420 3.13067 -0.00269 3.13559 -0.01142 0.00553 -3.14149 3.11833 -0.02595 0.00607 -3.13821 -3.13362 0.01157 -0.00148 -3.13947 0.00766 -3.13554 -3.12682 0.01316 -0.00422 3.13417 -3.14040 -0.00200 -0.00779 3.13331 3.13649 -0.00561 0.00278 -3.13557 3.14078 0.00242 -3.09178 -0.91605 1.10205 1.08383 -3.02364 -1.00554 -1.00310 1.17262 -3.09246 -0.98780 -3.11976 1.11355 1.14682 -0.98515 -3.03502 -3.09342 1.05780 -0.99207 0.98811 -1.11198 3.12306 3.07905 0.97897 -1.06918 -1.15573 3.02737 0.97923 0.00094 -3.14015 -3.13905 0.00304 0.00007 3.13843 -3.13832 0.00003 0.93853 3.07603 -1.15625 3.05769 -1.08799 0.96291 -1.15417 0.98334 3.03424 -0.94114 -3.07921 1.15326 1.15004 -0.98803 -3.03875 -3.06312 1.08200 -0.96872 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000005 0.001864 0.000417 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.460326e-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 1 1 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 22 23 23 23 24 24 24 25 25 5 15 16 17 18 5 7 8 26 6 9 10 27 6 28 29 30 9 11 10 12 13 14 19 31 20 32 21 33 22 34 16 35 36 37 38 23 39 40 24 41 42 21 43 22 44 49 50 25 45 46 25 47 48 51 52 1.4687 1.4691 1.4832 1.4858 1.4855 1.5691 1.5263 1.5276 1.1023 1.5765 1.5271 1.5284 1.1036 1.5671 1.1118 1.1053 1.1043 1.421 1.4063 1.4222 1.4073 1.4075 1.4074 1.4172 1.096 1.4178 1.0964 1.4175 1.0966 1.4179 1.0965 1.5363 1.1097 1.1129 1.1168 1.1051 1.5423 1.1237 1.1055 1.5425 1.1059 1.1232 1.4147 1.096 1.4141 1.0959 1.096 1.0959 1.5458 1.1073 1.1072 1.546 1.1073 1.1072 1.1065 1.1101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 16 16 17 5 5 5 7 7 8 6 6 6 9 9 10 1 1 1 3 3 6 4 4 4 5 5 29 3 3 9 3 3 10 4 4 7 4 4 8 7 7 19 8 8 20 9 9 21 10 10 22 1 1 1 16 16 35 2 2 2 15 15 37 2 2 2 23 23 39 2 2 2 24 24 41 11 11 21 12 12 22 13 13 19 14 14 20 17 17 17 25 25 45 18 18 18 25 25 47 23 23 23 24 24 51 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 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 15 17 18 18 7 8 26 8 26 26 9 10 27 10 27 27 3 6 28 6 28 28 5 29 30 29 30 30 9 11 11 10 12 12 7 13 13 8 14 14 19 31 31 20 32 32 21 33 33 22 34 34 16 35 36 35 36 36 15 37 38 37 38 38 23 39 40 39 40 40 24 41 42 41 42 42 21 43 43 22 44 44 19 49 49 20 50 50 25 45 46 45 46 46 25 47 48 47 48 48 24 51 52 51 52 52 113.2688 112.5947 113.0056 111.2214 107.3178 105.3602 109.7537 108.0554 112.8025 113.1321 106.1663 106.6428 110.8873 107.669 112.4706 112.6187 106.7423 113.1605 108.758 109.3871 108.4544 110.186 109.698 108.9111 109.6507 108.7994 111.1522 108.5861 113.2649 126.4312 120.3026 113.2079 126.4627 120.3265 112.992 126.6046 120.3849 112.9675 126.756 120.2746 119.438 120.184 120.3767 119.4561 120.2991 120.2442 119.3809 120.3285 120.2904 119.4613 120.3363 120.2021 106.6785 111.399 109.7276 109.6506 111.2949 108.1154 111.3266 112.6068 109.061 108.7896 108.0302 106.8302 111.1875 110.6795 108.8709 109.0521 109.9424 107.0186 110.9217 108.2934 111.3105 110.0194 108.9192 107.3066 120.28 119.9012 119.8188 120.2255 119.9161 119.8581 120.2105 119.9276 119.862 120.2552 119.9104 119.8341 110.5733 109.4274 108.7699 110.6729 109.6013 107.7294 110.8172 108.6382 109.4128 109.4903 110.6883 107.717 110.0845 110.6109 109.2545 110.5526 109.2909 106.9802 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 5 5 5 17 17 17 18 18 18 16 16 16 18 18 18 16 16 16 17 17 17 7 7 7 8 8 8 26 26 26 5 5 8 8 26 26 5 5 7 7 26 26 9 9 9 10 10 10 27 27 27 6 6 10 10 27 27 6 6 9 9 27 27 1 1 1 3 3 3 28 28 28 3 3 11 11 3 3 9 9 3 3 12 12 3 3 10 10 4 4 7 7 4 4 8 8 7 7 31 31 8 8 32 32 9 9 33 33 10 10 34 34 1 1 1 35 35 35 36 36 36 2 2 2 39 39 39 40 40 40 2 2 2 41 41 41 42 42 42 11 11 43 43 12 12 44 44 17 17 17 45 45 45 46 46 46 18 18 18 47 47 47 48 48 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 5 5 5 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 16 16 16 16 16 16 16 16 16 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 21 21 21 21 22 22 22 22 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 3 6 28 16 35 36 15 37 38 15 37 38 23 39 40 23 39 40 24 41 42 24 41 42 1 6 28 1 6 28 1 6 28 9 11 9 11 9 11 10 12 10 12 10 12 5 29 30 5 29 30 5 29 30 7 13 7 13 7 13 8 14 8 14 8 14 4 29 30 4 29 30 4 29 30 4 13 4 13 19 31 19 31 4 14 4 14 20 32 20 32 21 33 21 33 22 34 22 34 21 43 21 43 22 44 22 44 19 49 19 49 20 50 20 50 2 37 38 2 37 38 2 37 38 25 45 46 25 45 46 25 45 46 25 47 48 25 47 48 25 47 48 13 49 13 49 14 50 14 50 24 51 52 24 51 52 24 51 52 23 51 52 23 51 52 23 51 -164.97 74.651 -48.145 177.1247 -63.2416 56.448 82.3992 -40.0886 -158.4937 -150.542 86.9702 -31.4349 -172.7264 65.9069 -51.4561 59.271 -62.0958 -179.4588 173.093 52.2695 -65.4586 -59.1262 -179.9497 62.3221 -67.7645 55.0055 175.2092 177.2535 -59.9765 60.2273 55.1449 177.9149 -61.8813 -59.9922 119.5936 53.179 -127.2351 179.0018 -1.4123 60.6323 -118.7437 -53.8389 126.7851 -179.4674 1.1565 -59.2937 59.684 178.3749 55.3193 174.297 -67.0121 178.2566 -62.7658 55.9251 58.7998 -119.6247 -55.1103 126.4653 -179.7599 1.8156 -59.193 120.3023 54.3983 -126.1064 178.9589 -1.5459 121.966 2.9196 -116.6004 3.1045 -115.9419 124.5382 -116.0336 124.92 5.4 1.2255 179.7593 -178.3886 0.1452 179.9041 -0.5016 -0.5366 179.0578 -0.0406 -179.5724 179.3781 -0.1537 179.6504 -0.6587 0.3148 -179.9943 178.6656 -1.4883 0.3469 -179.807 -179.5456 0.662 -0.0837 -179.8761 0.4379 -179.6553 -179.1556 0.7511 -0.2411 179.577 -179.9321 -0.1141 -0.4447 179.5267 179.7091 -0.3195 0.1571 -179.6567 179.9498 0.1359 -177.1097 -52.4484 63.1698 62.1318 -173.207 -57.5887 -57.4416 67.2196 -177.1621 -56.5943 -178.7505 63.8041 65.7194 -56.4368 -173.8822 -177.2352 60.6087 -56.8367 56.611 -63.7166 178.9365 176.4088 56.0813 -61.2657 -66.2312 173.4413 56.0943 0.0533 -179.9182 -179.8536 0.175 0.0052 179.8192 -179.813 0.0011 53.7752 176.2463 -66.2458 175.1979 -62.3309 55.1769 -66.1252 56.346 173.8538 -53.9239 -176.4295 66.075 65.895 -56.6105 -174.106 -175.503 61.9914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 306.2521999999998 AuxInfo=1/0/N:25,21,22,19,20,23,24,13,14,11,12,17,18,16,15,6,9,10,7,8,4,5,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,17.3,18.3,19.3,20.3/rA:52ONCCCCC3C3C3C3C3C3C3C3CCCCC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s4s5;s3;s3;s4s7;s4s8;s7;s8;s9;s10;s1;s2s15;s2;s2;s11;s12;s13s19;s14s20;s17;s18;s23s24;s3;s4;s5;s6;s6;s11;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s23;s23;s24;s24;s21;s22;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4134946 0.0984585 0.0880616 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0.02017 -0.08503 0.25715 0.23369 0.02892 0.13846 -0.01864 -0.02491 -0.49112 0.05000 0.12787 -0.00555 -0.00559 -0.07874 0.01060 0.01089 -0.00522 -0.01653 -0.00220 -0.00028 0.07500 0.00008 -0.04441 0.03612 0.00073 -0.08957 -0.04026 -0.00084 0.00219 -0.00037 -0.00175 0.00019 0.00007 -0.00001 -0.06289 0.00349 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 1.1733 0.5609 -0.7062 1.4798 -143.2502 -140.6896 -144.0492 -0.6085 6.3109 4.3566 -0.5872 1.9734 -1.3863 -0.6085 6.3109 4.3566 34.2875 -24.8629 19.1436 -16.1532 20.7325 -25.1092 -12.5422 -14.3639 11.3261 -12.5117 -12747.5084 -2270.4116 -1404.2018 -689.6624 599.5806 -488.3332 373.7886 396.5629 363.1610 -2495.1356 -2437.0863 -615.5029 195.2539 98.3088 -159.6510 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2521999999998 AuxInfo=1/0/N:25,21,22,19,20,23,24,13,14,11,12,17,18,16,15,6,9,10,7,8,4,5,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,17.3,18.3,19.3,20.3/rA:52ONCCCCC3C3C3C3C3C3C3C3CCCCC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s4s5;s3;s3;s4s7;s4s8;s7;s8;s9;s10;s1;s2s15;s2;s2;s11;s12;s13s19;s14s20;s17;s18;s23s24;s3;s4;s5;s6;s6;s11;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s23;s23;s24;s24;s21;s22;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3910775 0.0964144 0.0847411 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= 289 290 290 290 290 MxSgAt= 52 MxSgA2= 52. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20910 NPrTT= 105717 LenC2= 17110 LenP2D= 52517. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 4.50D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 288 288 288 288 288 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1020.81659393534 -1020.95156712703 -0.134973191689 -1021.20296521259 -0.251398085563 -1021.20611556715 -0.003150354553 -1021.21257033903 -0.006454771883 -1021.21287983631 -0.000309497283 -1021.21291553883 -0.000035702522 -1021.21292556045 -0.000010021615 -1021.21258732384 0.000338236613 -1021.21259452150 -0.000007197669 -1021.21259300609 0.000001515411 -1021.21259485817 -0.000001852079 -1021.21259488008 -0.000000021907 -1021.21259488135 -0.000000001268 -1021.21259488162 -0.000000000276 -1021.21259488164 -0.000000000013 -1021.21259488 16 1.016611286528e+03 -6.601934258824e+03 2.450313614430e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299550 IEndB= 299550 NGot= 939524096 MDV= 939333907 LenX= 939333907 LenY= 939241050 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. 4.61605724e-01 2.20667663e-01 -2.77828697e-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 8 7 6 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 0.002680718 -0.001889068 0.011684888 0.005811748 -0.007638475 0.018361603 -0.005557100 0.003145115 -0.003847575 -0.003389055 -0.003360405 -0.000313547 -0.000892310 -0.000699797 0.007346890 0.001867093 0.000030004 -0.010469293 0.001348626 0.004167656 -0.010228897 0.007165803 -0.006901653 -0.001072581 0.000796809 0.010049783 -0.003225645 0.009216635 -0.001382670 0.002925663 0.001675984 -0.000143477 0.005675828 -0.003052472 0.005913451 0.002446809 -0.000611471 -0.007041633 -0.000226781 -0.005604497 -0.000675304 -0.004528829 -0.001559680 -0.009952606 0.013016254 0.002364922 0.003512540 -0.017338231 -0.006222901 0.000949429 -0.012707831 -0.004147071 0.002067760 -0.012094093 0.002738273 0.001220513 0.011797940 -0.004039732 0.010154519 0.006048159 -0.001942523 -0.011610468 -0.002240484 -0.009009124 -0.002380575 -0.008247186 -0.000804141 0.006932000 -0.000442670 0.001580811 -0.006223468 -0.002389804 0.005589348 0.001612370 -0.002452989 -0.000467171 -0.001164393 -0.003392185 0.000004719 0.001024473 0.001873714 -0.003396425 0.001483458 0.000009338 -0.000519268 0.000909459 0.002273210 -0.002003885 0.001282998 -0.002448583 0.001737949 0.004319727 0.003680297 0.002095614 0.003544060 0.004379671 -0.001712337 -0.003715713 -0.005093832 -0.000962607 -0.004272534 -0.004387106 0.004986095 -0.000974376 -0.004052944 0.004365615 0.005845530 -0.002804855 0.001568690 0.003156759 0.000789416 0.001602271 0.004606404 -0.003692036 0.001481930 -0.003276553 0.004800565 0.001838494 -0.002091748 0.000896730 0.000639853 0.002823366 0.001880566 0.001252884 0.000914257 0.005574045 0.000736824 -0.002454707 0.004903845 -0.003797938 0.003698650 0.000778754 0.000585011 0.001602952 0.001834481 -0.000966630 -0.001478571 0.000797814 -0.001484719 0.000728773 0.001308138 0.001182776 -0.001861875 0.001009080 -0.000357359 -0.005372263 0.001868398 -0.004722689 0.001095959 -0.002122384 0.000913100 0.000367870 -0.000798194 -0.000605486 -0.000597501 0.002656462 0.018361603 0.004892559 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1021.22249316867 -1021.22251765204 -0.000024483370 -1021.22261801745 -0.000100365416 -1021.22262203497 -0.000004017519 -1021.22262215348 -0.000000118505 -1021.22262346989 -0.000001316417 -1021.22262361504 -0.000000145151 -1021.22262361671 -0.000000001666 -1021.22262361679 -0.000000000080 -1021.22262361680 -0.000000000008 -1021.22262362 10 1.015852406138e+03 -6.554682191819e+03 2.427056220743e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299550 IEndB= 299550 NGot= 939524096 MDV= 939333907 LenX= 939333907 LenY= 939241050 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.753726 -13.982207 -9.950722 -9.932679 -9.914694 -9.911618 -9.911325 -9.911047 -9.910987 -9.907462 -9.907092 -9.902384 -9.902362 -9.902126 -9.901837 -9.901804 -9.901743 -9.898000 -9.897077 -9.896786 -9.896159 -9.894975 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0.965487 0.984567 0.995584 1.006762 1.010332 1.026367 1.034830 1.040689 1.047116 1.070729 1.085683 1.092615 1.100853 1.107333 1.119896 1.128806 1.130845 1.138676 1.140693 1.144112 1.165348 1.171680 1.195960 1.200395 1.205075 1.215934 1.224311 1.249123 1.268735 1.276159 1.290408 1.306911 1.327173 1.349666 1.374407 1.392167 1.407433 1.465761 1.485296 1.493088 1.572478 1.653466 1.843296 22.298760 22.412667 22.483216 22.507726 22.545224 22.568810 22.577805 22.585518 22.587782 22.601348 22.607217 22.643170 22.656272 22.674847 22.675469 22.678739 22.706450 22.711077 22.714238 22.716665 22.756096 22.810202 22.821531 31.552059 41.581078 29.117222 22.049404 15.959954 15.958320 15.956189 15.958303 15.958615 15.955168 15.957413 15.953292 15.952693 15.955629 15.953441 15.954571 15.956131 15.952761 15.955066 15.956966 15.955148 15.955655 15.956185 15.954655 15.958651 15.957716 15.957730 2.439009 1.698661 1.408330 1.497457 1.466093 1.403938 1.514783 1.490942 1.530653 1.618114 1.655139 1.587075 1.649206 1.538358 1.524400 1.406892 1.349910 1.478089 1.502129 1.469671 1.444149 1.199650 1.507641 1.071680 1.081234 1.152505 1.138714 1.134051 1.211688 1.336293 1.169335 1.150052 1.240120 1.397342 1.173693 1.247989 1.177777 1.152262 1.238666 1.272995 1.265918 1.400745 1.293817 1.317858 1.235428 1.259025 1.288279 1.045594 1.227782 1.226196 1.137838 1.341253 1.369560 1.563245 1.128677 1.459552 1.420792 1.386981 1.932188 1.252118 1.250339 1.185185 1.321182 2.056085 1.677002 1.469448 1.399195 1.452096 1.496536 1.803296 1.347911 1.148049 1.507032 1.180418 1.214088 1.327326 1.130982 1.299830 1.171740 1.413553 1.274968 1.431157 1.214566 1.198753 1.162071 1.247296 1.143457 1.303791 1.210720 1.175463 1.335039 1.212436 1.373497 1.178665 1.321184 1.417218 1.197937 1.409258 1.485917 1.407791 1.278847 1.487300 1.512748 1.455840 1.407565 1.249839 1.362599 1.471811 1.174263 1.430036 1.074351 1.210100 1.335869 1.322343 1.315081 1.484416 1.533161 1.491728 1.335598 1.349218 1.382412 1.366790 1.351499 1.379222 1.440369 1.398296 1.510361 1.553145 1.460136 1.571965 1.613941 1.580746 1.644631 1.875501 1.808293 1.806936 1.818454 1.728422 1.604000 1.933723 1.658028 1.477620 1.841392 2.008129 1.642084 1.727976 1.910081 1.741034 1.671143 1.801851 1.802905 2.065430 2.096370 1.795913 1.843378 2.224697 2.101880 2.348426 2.315993 1.995340 1.982667 1.702225 2.177671 2.301018 2.205597 2.252294 2.317012 1.998658 2.190826 1.825282 1.985293 1.888738 1.749525 2.041807 2.140288 2.065072 2.224741 1.906181 2.302818 2.226940 2.176476 2.507458 3.042564 2.540379 2.863724 1.748254 1.928549 1.846893 2.007403 1.962213 2.094327 2.372850 2.285135 2.320989 2.612670 2.273402 2.505420 2.798787 2.575193 2.691698 2.740699 2.710485 2.847119 2.876130 2.938046 2.984392 2.871976 2.897460 2.917959 2.812454 2.996505 2.738452 2.932726 2.939183 2.993898 3.062391 3.011495 2.803273 2.850834 2.913039 2.861656 2.947057 2.762929 2.692359 2.611611 2.750502 2.693854 2.685644 2.629694 2.763097 2.677564 2.760792 2.782608 2.765576 2.776789 2.624387 2.708934 2.698522 2.738123 3.095667 3.000921 2.847106 3.029650 2.840790 2.920843 2.849871 3.013568 2.880916 2.939622 2.956635 2.972567 3.968365 3.454801 5.158743 57.410126 57.406893 57.408957 57.413239 57.408167 57.406583 57.409574 57.404419 57.411696 57.404485 57.395606 57.390846 57.390879 57.387199 57.383278 57.385399 57.400139 57.391366 57.400890 57.400050 57.385276 57.402334 57.393067 80.072910 105.843236 1.015852406138D+03 PT6668.200S Tue Nov 7 05:19:28 2017 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13232 0.85939 0.93842 0.92056 0.94895 1.30957 1.18001 0.14644 0.44203 0.38181 1.15952 0.83075 0.83733 0.78783 0.90547 0.89706 1.17291 0.09167 0.04001 0.36911 1.17425 0.81384 0.71517 0.74130 0.86804 0.89782 0.88970 0.10888 0.18970 0.24179 1.17424 0.81389 0.71389 0.73205 0.86587 0.89314 0.89506 0.13084 0.18934 0.16339 1.17447 0.81399 0.74364 0.55591 0.75020 0.92586 0.86324 -0.03674 0.16617 0.05060 1.17429 0.81414 0.72521 0.62951 0.88048 0.88505 0.89998 0.15177 0.13067 0.19216 1.17434 0.81377 0.75588 0.36123 0.78714 0.89218 0.92662 0.14946 -0.15462 -0.15987 1.17434 0.81376 0.75259 0.36819 0.87846 0.88086 0.84813 -0.04525 -0.05960 -0.02384 1.17434 0.81376 0.75455 0.37424 0.78636 0.93211 0.88834 0.16483 -0.15274 -0.14360 1.17435 0.81377 0.75456 0.36722 0.89408 0.85472 0.85665 -0.06917 -0.04073 -0.01214 1.17434 0.81400 0.75215 0.54940 0.78022 0.92877 0.92977 0.24323 0.14770 0.16590 1.17433 0.81400 0.75048 0.55543 0.89216 0.88264 0.86527 0.12924 0.20363 0.23337 1.17433 0.81401 0.75039 0.54817 0.78490 0.93263 0.92391 0.25249 0.13944 0.17182 1.17433 0.81400 0.75040 0.55311 0.89382 0.87985 0.86667 0.12328 0.19879 0.24069 1.17443 0.81405 0.75129 0.60436 0.76478 0.93122 0.89072 0.03318 0.17640 0.14735 1.17435 0.81413 0.73504 0.63791 0.80592 0.92887 0.89327 0.04208 0.16904 0.16938 1.17436 0.81419 0.73257 0.62678 0.89771 0.82728 0.89751 0.11666 0.10173 0.17800 1.17436 0.81421 0.73308 0.62511 0.85507 0.84625 0.91901 0.09380 0.12783 0.18785 1.17438 0.81413 0.75412 0.51707 0.77623 0.91675 0.93035 0.23417 -0.00595 0.13406 1.17438 0.81413 0.75410 0.51779 0.89348 0.87973 0.84950 0.10312 0.15959 0.09624 1.17438 0.81414 0.75421 0.51676 0.77538 0.93807 0.90949 0.22812 0.14378 -0.01205 1.17438 0.81413 0.75428 0.51789 0.90277 0.86487 0.85490 0.16608 0.06167 0.12801 1.17428 0.81423 0.72405 0.61985 0.86740 0.89203 0.90627 0.06961 0.15304 0.17769 1.17428 0.81423 0.72416 0.61734 0.88104 0.88536 0.89882 0.09683 0.12738 0.17263 1.17428 0.81428 0.72462 0.60534 0.88810 0.86354 0.91243 0.15806 0.06311 0.19603 0.51295 0.23201 0.51532 0.24556 0.51999 0.25457 0.51026 0.24438 0.51713 0.25212 0.52077 0.23183 0.52083 0.22779 0.52141 0.23142 0.52094 0.23122 0.51884 0.27408 0.52092 0.27957 0.51295 0.28087 0.51109 0.26801 0.51434 0.30197 0.51678 0.27809 0.51561 0.27254 0.51492 0.30744 0.52026 0.25437 0.51997 0.25255 0.51528 0.29240 0.51169 0.28342 0.51163 0.28487 0.51527 0.29165 0.52037 0.25390 0.51992 0.25316 0.51632 0.27049 0.51454 0.29307 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O N C 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 -0.259496 -0.091661 -0.640482 -0.571718 -0.007328 -0.483258 0.453864 0.412367 0.407815 0.406689 -0.485473 -0.500566 -0.492080 -0.494964 -0.287772 -0.369981 -0.366786 -0.376573 -0.245294 -0.242062 -0.242279 -0.238995 -0.398439 -0.392070 -0.399797 0.255048 0.239123 0.225440 0.245359 0.230745 0.247391 0.251372 0.247166 0.247833 0.207081 0.199510 0.206176 0.220892 0.183690 0.205129 0.211850 0.177644 0.225371 0.227489 0.192324 0.204895 0.203493 0.193080 0.225731 0.226923 0.213188 0.192397 0.00000 -9.91162 -9.91133 -9.91105 -9.91099 -9.90746 -9.90709 -9.90238 -9.90236 -9.90213 -9.90184 -9.90180 -9.90174 -9.89800 -9.89708 -9.89679 -9.89616 -9.89498 -9.88744 -9.88661 -9.88586 -0.92604 -0.83451 -0.80918 -0.76624 -0.73743 -0.71741 -0.70501 -0.67460 -0.67185 -0.66834 -0.66230 -0.64973 -0.63384 -0.57786 -0.57339 -0.55515 -0.53841 -0.53568 -0.53252 -0.53076 -0.52175 -0.48572 -0.47527 -0.46377 -0.45316 -0.44114 -0.42611 -0.42252 -0.41478 -0.40256 -0.39591 -0.39185 -0.38980 -0.38897 -0.38540 -0.37996 -0.37149 -0.36888 -0.36021 -0.35629 -0.35359 -0.34545 -0.34129 -0.33488 -0.33234 -0.32524 -0.32141 -0.30972 -0.30438 -0.30199 -0.29678 -0.29430 -0.29232 -0.27941 -0.27678 -0.27205 -0.26755 -0.26601 -0.25343 -0.21979 -0.21871 -0.21335 -0.20174 -0.19635 -0.15848 -0.03780 -0.03626 -0.02177 -0.01812 0.05705 0.08585 0.08991 0.09536 0.09721 0.09785 0.10197 0.10642 0.10939 0.11176 0.11550 0.11727 0.11987 0.12401 0.12680 0.13202 0.13266 0.13836 0.14053 0.14090 0.14318 0.14539 0.15097 0.15644 0.16101 0.16768 0.17256 0.17768 0.17973 0.18628 0.18884 0.19199 0.19786 0.19938 0.20268 0.20391 0.20648 0.20927 0.21168 0.21852 0.22603 0.22841 0.23025 0.23291 0.23567 0.24176 0.24809 0.25487 0.26149 0.26653 0.27115 0.27500 0.28180 0.28623 0.28898 0.29297 0.30251 0.30544 0.31008 0.31209 0.31930 0.32389 0.33021 0.33377 0.33785 0.34895 0.34982 0.35330 0.35702 0.35959 0.36287 0.36610 0.36995 0.37215 0.37496 0.37627 0.38032 0.38134 0.38734 0.39009 0.39762 0.40302 0.41143 0.41791 0.42159 0.42889 0.43292 0.43574 0.44085 0.45467 0.46167 0.46443 0.47211 0.47679 0.47959 0.48286 0.48519 0.49298 0.49668 0.50336 0.51618 0.52388 0.53342 0.53678 0.54721 0.55183 0.55576 0.56453 0.57581 0.59512 0.60297 0.60890 0.62312 0.63296 0.64062 0.64480 0.66468 0.67373 0.67599 0.68936 0.70249 0.71650 0.73749 0.74027 0.75427 0.76464 0.78774 0.83087 0.84653 0.85567 0.86679 0.87777 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13238 0.85935 0.94188 0.92976 0.93840 1.31598 1.15829 0.16562 0.44475 0.38359 1.15939 0.83090 0.82851 0.75957 0.90503 0.90499 1.20073 0.07167 0.03065 0.38995 1.17426 0.81386 0.71438 0.74640 0.86376 0.89244 0.89400 0.10092 0.18934 0.24583 1.17427 0.81389 0.71309 0.73919 0.85954 0.88623 0.89572 0.13906 0.17814 0.16790 1.17451 0.81399 0.74214 0.56534 0.74574 0.91701 0.85685 -0.02639 0.15788 0.04598 1.17432 0.81416 0.72463 0.63895 0.86690 0.89256 0.89112 0.13329 0.15463 0.18554 1.17436 0.81379 0.75443 0.38650 0.78662 0.88724 0.91918 0.14228 -0.13660 -0.16205 1.17436 0.81379 0.75128 0.39063 0.86296 0.87936 0.85115 -0.02537 -0.05820 -0.03367 1.17437 0.81379 0.75325 0.39718 0.78733 0.92102 0.88515 0.15730 -0.13938 -0.13655 1.17437 0.81379 0.75372 0.39058 0.87895 0.85417 0.85770 -0.05490 -0.04006 -0.02421 1.17437 0.81402 0.75189 0.55996 0.77994 0.91844 0.92026 0.24486 0.12934 0.16957 1.17437 0.81402 0.75039 0.56602 0.87594 0.87737 0.86515 0.13976 0.18647 0.22996 1.17437 0.81403 0.74998 0.55961 0.78379 0.91874 0.91750 0.25513 0.12755 0.17012 1.17437 0.81403 0.74998 0.56406 0.87622 0.87636 0.86695 0.13340 0.18088 0.23819 1.17443 0.81408 0.74732 0.60762 0.77166 0.93797 0.86926 0.02725 0.18671 0.12897 1.17433 0.81416 0.73361 0.63060 0.81174 0.94110 0.88297 0.02882 0.18735 0.15889 1.17435 0.81420 0.73185 0.62727 0.91375 0.80161 0.90910 0.12926 0.07391 0.18508 1.17436 0.81422 0.73266 0.62481 0.83539 0.88180 0.90432 0.07489 0.15399 0.17355 1.17441 0.81416 0.75390 0.53058 0.77469 0.90781 0.92137 0.23033 0.00948 0.12556 1.17441 0.81416 0.75387 0.53095 0.87635 0.87942 0.84779 0.10348 0.16606 0.09222 1.17441 0.81416 0.75399 0.53050 0.77411 0.92913 0.90001 0.22741 0.14561 -0.01067 1.17442 0.81416 0.75428 0.53137 0.88750 0.86222 0.85296 0.17207 0.06522 0.12148 1.17429 0.81423 0.72406 0.62309 0.86047 0.89945 0.89901 0.06178 0.16201 0.17436 1.17429 0.81423 0.72419 0.62110 0.88447 0.87306 0.90084 0.11009 0.11371 0.17088 1.17431 0.81428 0.72428 0.61297 0.88233 0.85675 0.91372 0.15277 0.06597 0.20128 0.51438 0.22982 0.51610 0.24566 0.51828 0.26375 0.51082 0.24844 0.51531 0.25312 0.51665 0.24283 0.51664 0.23883 0.51692 0.24390 0.51664 0.24233 0.51546 0.28364 0.51696 0.29703 0.51097 0.29258 0.51442 0.26781 0.51002 0.31702 0.51898 0.27691 0.51765 0.26888 0.51060 0.32227 0.51644 0.26162 0.51622 0.25946 0.51389 0.29545 0.51214 0.28369 0.51209 0.28474 0.51385 0.29470 0.51645 0.26147 0.51623 0.25972 0.51564 0.27097 0.51301 0.29802 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O N C 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 -0.269993 -0.081388 -0.635184 -0.567040 0.006956 -0.476095 0.434244 0.393707 0.386549 0.395883 -0.462653 -0.479463 -0.470832 -0.474437 -0.265267 -0.363559 -0.360381 -0.369977 -0.242292 -0.238721 -0.238649 -0.235679 -0.392761 -0.386866 -0.398652 0.255800 0.238243 0.217963 0.240733 0.231566 0.240521 0.244521 0.239178 0.241032 0.200897 0.186014 0.196452 0.217771 0.172960 0.204109 0.213468 0.167126 0.221943 0.224324 0.190658 0.204167 0.203164 0.191454 0.222075 0.224052 0.213387 0.188971 0.00000 4.02782511e-01 3.09442842e-01 -3.53779600e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0238 0.7865 -0.8992 1.5733 -143.2337 -140.6825 -144.1396 -0.1073 6.3841 3.3814 -0.5484 2.0027 -1.4543 -0.1073 6.3841 3.3814 43.1822 -20.3252 15.5485 -18.9553 26.7102 -31.6519 -13.9167 -12.4348 11.6253 -13.2757 -13106.3237 -2506.4125 -1388.2558 -781.0675 678.0960 -550.9736 429.7007 451.7882 423.1155 -2559.4227 -2485.2690 -648.9733 191.7043 110.8079 -178.6883 0 -1021.2226236 7.987E-9 1.003E-5 -0.4077544,1.488989,-1.0812347,-0.079797,4.7464178,2.5139806 C01 [X(C23H27N1O1)] 0.4027825 0.3094428 -0.3537796 @ 0.000000070 -0.000008623 -0.000002143 0.000001183 -0.000013735 -0.000026538 -0.000018076 -0.000006742 -0.000008948 0.000010424 0.000005655 -0.000004911 0.000018006 0.000015228 0.000021924 -0.000003555 -0.000008972 -0.000025718 0.000000138 0.000004726 0.000004163 0.000013950 -0.000003956 -0.000000043 -0.000003463 -0.000002278 0.000006007 -0.000008691 0.000005289 0.000005499 -0.000002586 -0.000008425 -0.000002027 -0.000001037 -0.000005593 -0.000006314 0.000002615 0.000003465 0.000013716 -0.000006655 0.000010898 0.000007674 0.000003703 0.000008183 0.000009977 -0.000054137 -0.000005505 0.000027894 -0.000005141 0.000045947 -0.000017934 0.000009438 -0.000034528 -0.000012680 0.000003713 0.000006782 0.000000811 0.000007898 -0.000000249 0.000005336 -0.000000789 0.000006114 -0.000004617 0.000005618 -0.000004155 0.000002627 -0.000015648 0.000009129 -0.000007073 0.000001228 -0.000014409 -0.000002247 0.000015458 -0.000002930 0.000001258 0.000003794 0.000004668 0.000005127 -0.000001739 -0.000002145 0.000003189 -0.000002404 0.000002516 -0.000002787 -0.000002657 -0.000002365 0.000007576 -0.000002788 0.000003232 0.000009199 0.000002799 0.000000432 0.000001673 -0.000000188 0.000003402 0.000000405 -0.000000202 -0.000000889 0.000002590 -0.000000619 0.000001323 0.000001379 0.000009112 -0.000005047 -0.000004614 -0.000014246 0.000000760 -0.000008289 0.000023650 -0.000000361 -0.000001671 -0.000001659 -0.000002801 -0.000012631 0.000009684 -0.000010202 0.000009960 0.000006656 -0.000006709 -0.000002554 0.000001701 0.000006743 0.000001566 0.000001331 0.000009204 0.000004927 0.000000229 0.000004987 0.000000803 0.000003375 -0.000000023 0.000003949 0.000000551 -0.000007798 0.000002336 0.000003828 -0.000005724 -0.000002260 -0.000006831 0.000001125 0.000001306 0.000000491 0.000006039 -0.000001692 -0.000001394 0.000003051 -0.000000790 0.000001855 -0.000002736 0.000002181 -0.000007271 0.000000009 -0.000004654 -0.000000724 -0.000002012 -0.000001914 306.2521999999998 AuxInfo=1/0/N:25,21,22,19,20,23,24,13,14,11,12,17,18,16,15,6,9,10,7,8,4,5,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,17.3,18.3,19.3,20.3/rA:52ONCCCCC3C3C3C3C3C3C3C3CCCCC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s4s5;s3;s3;s4s7;s4s8;s7;s8;s9;s10;s1;s2s15;s2;s2;s11;s12;s13s19;s14s20;s17;s18;s23s24;s3;s4;s5;s6;s6;s11;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s23;s23;s24;s24;s21;s22;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000202914 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C23H27NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.2521999999998 0 1 AuxInfo=1/0/N:25,21,22,19,20,23,24,13,14,11,12,17,18,16,15,6,9,10,7,8,4,5,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,17.3,18.3,19.3,20.3/rA:52ONCCCCC3C3C3C3C3C3C3C3CCCCC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s4s5;s3;s3;s4s7;s4s8;s7;s8;s9;s10;s1;s2s15;s2;s2;s11;s12;s13s19;s14s20;s17;s18;s23s24;s3;s4;s5;s6;s6;s11;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s23;s23;s24;s24;s21;s22;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32651.inp" -scrdir="/scratch/" chk=000202914-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 000202914 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 16 14 12 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 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 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 0 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000437 0.000076 0.081303 0.024060 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.411020e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2090.5509566849 304 708 304 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 52 52 52 1.00e+00 60 F C23H27NO 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 0 306.2521999999998 AuxInfo=1/0/N:25,21,22,19,20,23,24,13,14,11,12,17,18,16,15,6,9,10,7,8,4,5,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,17.3,18.3,19.3,20.3/rA:52ONCCCCC3C3C3C3C3C3C3C3CCCCC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s4s5;s3;s3;s4s7;s4s8;s7;s8;s9;s10;s1;s2s15;s2;s2;s11;s12;s13s19;s14s20;s17;s18;s23s24;s3;s4;s5;s6;s6;s11;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s23;s23;s24;s24;s21;s22;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3910775 0.0964144 0.0847411 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= 20910 NPrTT= 105717 LenC2= 17110 LenP2D= 52517. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 4.50D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 288 289 289 289 289 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1020.84877113982 -1020.97569792708 -0.126926787254 -1021.21267549979 -0.236977572717 -1021.21553264109 -0.002857141292 -1021.22218566533 -0.006653024245 -1021.22249271066 -0.000307045330 -1021.22252112466 -0.000028413996 -1021.22252971203 -0.000008587370 -1021.22255510131 -0.000025389286 -1021.22256105457 -0.000005953261 -1021.22255955499 0.000001499580 -1021.22256133272 -0.000001777729 -1021.22256137201 -0.000000039287 -1021.22256137243 -0.000000000420 -1021.22256137260 -0.000000000169 -1021.22256137257 0.000000000030 -1021.22256137 16 1.015852597199e+03 -6.554681730706e+03 2.427055615450e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300058 IEndB= 300058 NGot= 939524096 MDV= 939333399 LenX= 939333399 LenY= 939240542 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523268 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= 690000000 NMat= 159 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.93D-14 1.00D-09 XBig12= 3.67D+02 7.85D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.93D-14 1.00D-09 XBig12= 7.35D+01 1.79D+00. 156 vectors produced by pass 2 Test12= 1.93D-14 1.00D-09 XBig12= 3.69D-01 5.04D-02. 156 vectors produced by pass 3 Test12= 1.93D-14 1.00D-09 XBig12= 8.36D-05 7.03D-04. 90 vectors produced by pass 4 Test12= 1.93D-14 1.00D-09 XBig12= 2.86D-08 1.44D-05. 6 vectors produced by pass 5 Test12= 1.93D-14 1.00D-09 XBig12= 3.64D-12 1.12D-07. 3 vectors produced by pass 6 Test12= 1.93D-14 1.00D-09 XBig12= 2.51D-15 3.00D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 723 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 246.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.612 21.915 260.297 -12.341 5.057 216.390 369.441 39.589 449.577 -46.622 15.812 453.962 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8534.800S Tue Nov 7 05:55:14 2017 -18.75374 -13.98224 -9.95072 -9.93269 -9.91469 -9.91162 -9.91134 -9.91105 -9.91099 -9.90745 -9.90708 -9.90238 -9.90237 -9.90212 -9.90183 -9.90182 -9.90173 -9.89800 -9.89709 -9.89680 -9.89618 -9.89499 -9.88744 -9.88660 -9.88587 -0.92605 -0.83452 -0.80917 -0.76622 -0.73742 -0.71741 -0.70502 -0.67460 -0.67185 -0.66835 -0.66231 -0.64973 -0.63384 -0.57786 -0.57339 -0.55515 -0.53841 -0.53568 -0.53252 -0.53076 -0.52175 -0.48572 -0.47527 -0.46376 -0.45315 -0.44114 -0.42612 -0.42252 -0.41478 -0.40257 -0.39591 -0.39185 -0.38980 -0.38897 -0.38540 -0.37996 -0.37150 -0.36889 -0.36022 -0.35630 -0.35360 -0.34545 -0.34130 -0.33488 -0.33234 -0.32525 -0.32141 -0.30972 -0.30439 -0.30200 -0.29678 -0.29431 -0.29233 -0.27942 -0.27678 -0.27206 -0.26755 -0.26601 -0.25344 -0.21980 -0.21872 -0.21335 -0.20174 -0.19637 -0.15850 -0.03781 -0.03627 -0.02177 -0.01813 0.05703 0.08584 0.08990 0.09535 0.09722 0.09784 0.10197 0.10642 0.10939 0.11175 0.11550 0.11727 0.11986 0.12400 0.12679 0.13202 0.13266 0.13835 0.14053 0.14090 0.14317 0.14539 0.15095 0.15644 0.16100 0.16767 0.17255 0.17764 0.17971 0.18628 0.18884 0.19199 0.19786 0.19937 0.20267 0.20390 0.20647 0.20925 0.21167 0.21852 0.22603 0.22840 0.23024 0.23289 0.23564 0.24172 0.24807 0.25487 0.26145 0.26651 0.27113 0.27500 0.28177 0.28620 0.28896 0.29295 0.30250 0.30540 0.31004 0.31208 0.31929 0.32388 0.33015 0.33374 0.33779 0.34894 0.34983 0.35329 0.35700 0.35955 0.36287 0.36611 0.36992 0.37216 0.37496 0.37624 0.38033 0.38136 0.38735 0.39009 0.39759 0.40302 0.41143 0.41793 0.42159 0.42891 0.43291 0.43570 0.44085 0.45466 0.46170 0.46444 0.47213 0.47678 0.47960 0.48285 0.48515 0.49300 0.49667 0.50338 0.51618 0.52388 0.53340 0.53676 0.54706 0.55180 0.55574 0.56452 0.57579 0.59512 0.60299 0.60892 0.62314 0.63297 0.64061 0.64482 0.66467 0.67374 0.67600 0.68938 0.70249 0.71654 0.73751 0.74032 0.75426 0.76465 0.78774 0.83084 0.84652 0.85567 0.86677 0.87777 0.89015 0.91152 0.92489 0.93078 0.93487 0.93645 0.94152 0.94323 0.95443 0.95801 0.96548 0.98456 0.99557 1.00674 1.01033 1.02635 1.03481 1.04070 1.04711 1.07071 1.08568 1.09261 1.10086 1.10733 1.11989 1.12881 1.13081 1.13866 1.14070 1.14411 1.16534 1.17168 1.19596 1.20040 1.20505 1.21590 1.22431 1.24911 1.26874 1.27603 1.29039 1.30688 1.32717 1.34967 1.37441 1.39216 1.40743 1.46577 1.48527 1.49309 1.57244 1.65346 1.84328 22.29876 22.41267 22.48321 22.50773 22.54522 22.56881 22.57780 22.58552 22.58778 22.60134 22.60721 22.64317 22.65627 22.67485 22.67547 22.67874 22.70646 22.71108 22.71423 22.71666 22.75610 22.81021 22.82153 31.55203 41.58106 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O N C 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 -0.269933 -0.081566 -0.634914 -0.566480 0.006802 -0.476308 0.434000 0.393589 0.386532 0.395471 -0.462723 -0.479252 -0.470830 -0.474241 -0.265468 -0.363357 -0.360425 -0.369719 -0.242298 -0.238806 -0.238635 -0.235635 -0.392532 -0.386932 -0.398770 0.255729 0.238199 0.218041 0.240758 0.231566 0.240598 0.244487 0.239161 0.240996 0.200950 0.186030 0.196454 0.217729 0.172950 0.204117 0.213425 0.167088 0.221965 0.224352 0.190615 0.204111 0.203176 0.191457 0.222074 0.224008 0.213409 0.188983 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 25 O N C C C C C C C C C C C C C C C C C C C C C C C -0.269933 -0.081566 -0.379184 -0.328281 0.224843 -0.003984 0.434000 0.393589 0.386532 0.395471 -0.222125 -0.234766 -0.231669 -0.233245 0.121512 0.050826 0.016642 0.010795 -0.020333 -0.014453 -0.016561 -0.011627 0.002194 0.007701 0.003622 0.00000 4.63082063e-01 -3.76184123e-01 1.65485230e-01 2.63612438e+02 2.19154069e+01 2.60297408e+02 -1.23409964e+01 5.05676890e+00 2.16389760e+02 -9.1945 0.0008 0.0010 0.0011 0.9327 5.6430 15.9181 26.8675 32.4616 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.0210 26.4319 32.1114 56.9000 68.0549 74.0110 119.0843 130.4094 143.3059 154.6468 168.3232 175.3719 225.2920 240.0271 267.4480 310.1022 321.4258 347.3967 358.8284 368.3191 374.8806 397.6867 427.8882 448.2340 449.3101 459.0683 474.1623 497.1030 508.2518 560.0930 570.2033 580.0863 606.3973 633.0943 643.4129 720.3248 750.8553 752.1534 755.9711 765.0517 771.1078 788.7698 799.3495 809.9377 815.3391 826.1045 843.3253 853.2504 856.8206 875.7051 887.3974 892.1255 904.3417 927.1778 943.0111 944.5407 958.8957 961.2915 982.6883 983.8300 993.1209 998.2788 1020.4980 1023.3639 1038.4827 1046.4940 1050.1885 1051.0988 1086.0022 1096.4521 1101.7465 1114.6355 1115.0866 1125.5340 1150.1970 1152.6501 1158.9372 1162.4948 1169.8863 1170.6162 1171.3624 1175.3802 1183.0983 1193.8971 1209.5397 1217.0409 1220.1203 1244.3236 1259.4962 1261.4768 1264.5810 1282.1708 1287.0762 1292.1971 1300.8344 1307.6447 1320.8542 1329.3438 1330.9932 1340.0313 1340.5906 1349.4396 1356.9650 1374.3229 1393.5566 1396.4358 1399.7087 1443.7326 1449.5836 1450.9218 1451.0738 1459.3334 1462.5700 1463.9225 1466.2664 1473.2070 1480.5528 1481.4274 1487.5327 1593.8940 1600.1737 1613.1830 1622.5545 2817.8513 2828.5568 2894.3300 2928.5034 2946.7364 2967.0044 2984.3149 2984.9814 2992.8593 3006.9868 3022.9122 3027.1470 3034.3750 3044.9566 3047.5861 3048.1232 3054.1755 3066.7934 3071.7738 3116.7844 3117.5804 3124.0008 3125.7599 3138.0764 3139.0558 3158.2042 3158.6383 4.1995 3.3002 4.0160 4.5995 4.1965 3.4603 2.0869 3.7176 4.7755 4.2219 3.4760 3.5574 3.2954 2.0749 3.0334 2.7813 2.6083 4.0644 3.7410 4.2374 2.4373 2.3981 4.1674 2.8769 3.1645 3.4437 3.0874 4.7330 3.9453 2.9304 2.5668 3.4854 4.1801 4.9503 6.4197 4.9707 2.7712 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0.8300 1.0640 3.0340 7.2970 3.9029 1.1568 3.6841 13.2272 15.7659 3.5128 3.7711 13.6323 1.1878 2.9668 12.4824 6.1071 11.5309 92.3864 7.4932 9.6579 1.3428 0.5253 0.1432 0.4933 1.8290 3.7161 8.4177 0.2692 0.3505 2.8700 2.0607 1.7907 0.4653 1.0389 3.6796 3.0737 0.0776 0.0310 50.3740 10.9889 7.3742 12.0594 93.6336 136.9866 23.0855 15.5468 1.8853 4.9112 20.2122 10.4882 23.1407 4.8770 2.5716 14.2255 33.4213 1.1168 1.1400 2.7939 8.0120 2.7471 3.4579 2.9234 2.6675 2.0932 6.1233 10.7269 2.7897 2.7176 4.5501 11.8803 1.5108 10.1960 11.4308 6.0314 10.3778 1.6252 2.9030 2.8785 6.5013 2.8602 3.3185 8.8332 0.1823 0.2949 0.4089 6.3314 9.1903 0.1289 7.2001 13.5827 38.8269 4.6488 6.1990 6.8416 5.4768 11.6273 7.7860 2.0784 0.1119 0.0276 0.0542 46.1971 149.4441 76.6770 53.1706 53.4749 38.9251 31.8755 35.7821 28.0073 40.2653 57.1190 62.9562 31.2968 22.4350 28.0608 48.2627 102.2514 13.6332 27.9252 2.5173 5.0387 2.8375 3.7949 21.6302 44.6582 62.6010 17.1137 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 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