Gaussian 09 GINC-KIMIK2024 CBGUSER 000116170 EM64L-G09RevD.01 22-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 244.2059999999999 0 1 AuxInfo=1/0/N:19,20,15,16,17,18,11,12,13,14,5,6,7,8,9,10,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)/rA:54NNCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s3;s4s5;s4s6;s1;s2;s9;s9;s10;s10;s11;s12;s13;s14;s15s16;s17s18;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s1;s2;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19869.inp" -scrdir="/scratch/" chk=000116170.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000116170 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 3 9 33 4 10 34 5 6 21 7 8 22 7 23 24 8 25 26 27 28 29 30 11 12 31 13 14 32 15 35 36 16 37 38 17 39 40 18 41 42 19 43 44 19 45 46 20 47 48 20 49 50 51 52 53 54 1.4626 1.4618 1.0198 1.4623 1.4616 1.0199 1.5333 1.5327 1.0943 1.5327 1.5332 1.0951 1.5292 1.0941 1.0979 1.5292 1.0983 1.0973 1.0973 1.0983 1.0977 1.0939 1.5326 1.5325 1.0955 1.5327 1.5326 1.0948 1.5277 1.0982 1.0971 1.5278 1.0939 1.0979 1.5278 1.0979 1.0939 1.5278 1.0971 1.0982 1.526 1.0958 1.0971 1.5261 1.0971 1.096 1.526 1.096 1.0971 1.5261 1.0969 1.0958 1.0958 1.0969 1.0959 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 9 4 4 10 1 1 1 5 5 6 2 2 2 7 7 8 3 3 3 7 7 23 3 3 3 8 8 25 4 4 4 5 5 27 4 4 4 6 6 29 1 1 1 11 11 12 2 2 2 13 13 14 9 9 9 15 15 35 9 9 9 16 16 37 10 10 10 17 17 39 10 10 10 18 18 41 11 11 11 19 19 43 12 12 12 19 19 45 13 13 13 20 20 47 14 14 14 20 20 49 15 15 15 16 16 51 17 17 17 18 18 53 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 9 33 33 10 34 34 5 6 21 6 21 21 7 8 22 8 22 22 7 23 24 23 24 24 8 25 26 25 26 26 5 27 28 27 28 28 6 29 30 29 30 30 11 12 31 12 31 31 13 14 32 14 32 32 15 35 36 35 36 36 16 37 38 37 38 38 17 39 40 39 40 40 18 41 42 41 42 42 19 43 44 43 44 44 19 45 46 45 46 46 20 47 48 47 48 48 20 49 50 49 50 50 16 51 52 51 52 52 18 53 54 53 54 54 110.7708 110.0208 109.6459 110.729 109.8179 109.4764 110.5497 109.7493 111.3948 111.1471 109.8066 104.0323 109.7619 110.565 110.9132 111.1255 104.6409 109.6947 111.3715 112.3787 110.4569 105.92 109.2177 107.2978 111.3877 110.1776 110.1431 109.0082 109.2269 106.7778 111.3584 110.1406 110.211 109.2202 109.001 106.7917 111.3547 110.5495 112.5783 109.2945 105.3901 107.4579 109.8644 109.8651 111.1005 111.1452 105.1802 109.6105 109.862 109.8673 111.5418 111.1376 109.7835 104.5575 111.3642 110.1107 110.2823 108.9852 109.1723 106.807 111.3539 112.738 110.5484 105.1497 109.2379 107.5875 111.3639 110.4332 112.5861 109.1794 105.6653 107.4065 111.3537 110.3003 110.1171 109.1593 108.9932 106.7981 111.6476 109.6323 109.4548 109.6321 109.4447 106.9121 111.6253 109.4864 109.6952 109.4006 109.5798 106.9381 111.6475 109.6794 109.4599 109.5852 109.4174 106.935 111.6315 109.4684 109.6197 109.4533 109.6272 106.9248 111.6586 109.6725 109.388 109.6678 109.3908 106.9463 111.6602 109.6664 109.3897 109.6623 109.3961 106.9493 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D186 9 9 9 33 33 33 3 3 3 33 33 33 10 10 10 34 34 34 4 4 4 34 34 34 1 1 1 6 6 6 21 21 21 1 1 1 5 5 5 21 21 21 2 2 2 8 8 8 22 22 22 2 2 2 7 7 7 22 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 1 1 1 12 12 12 31 31 31 1 1 1 11 11 11 31 31 31 2 2 2 14 14 14 32 32 32 2 2 2 13 13 13 32 32 32 9 9 9 35 35 35 36 36 36 9 9 9 37 37 37 38 38 38 10 10 10 39 39 39 40 40 40 10 10 10 41 41 41 42 42 42 11 11 11 43 43 43 44 44 44 12 12 12 45 45 45 46 46 46 13 13 13 47 47 47 48 48 48 14 14 14 49 49 49 50 50 50 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 3 3 3 3 3 3 9 9 9 9 9 9 4 4 4 4 4 4 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 5 6 21 5 6 21 11 12 31 11 12 31 7 8 22 7 8 22 13 14 32 13 14 32 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 5 27 28 5 27 28 5 27 28 6 29 30 6 29 30 6 29 30 4 27 28 4 27 28 4 27 28 4 29 30 4 29 30 4 29 30 15 35 36 15 35 36 15 35 36 16 37 38 16 37 38 16 37 38 17 39 40 17 39 40 17 39 40 18 41 42 18 41 42 18 41 42 19 43 44 19 43 44 19 43 44 19 45 46 19 45 46 19 45 46 20 47 48 20 47 48 20 47 48 20 49 50 20 49 50 20 49 50 16 51 52 16 51 52 16 51 52 15 51 52 15 51 52 15 51 52 18 53 54 18 53 54 18 53 54 17 53 54 17 53 54 17 53 54 -60.4429 176.6044 61.9369 60.9502 -62.0025 -176.67 -179.8515 -57.2796 64.1819 58.5348 -178.8933 -57.4318 -179.5703 57.4854 -64.4319 59.4107 -63.5335 174.5491 59.9299 -177.5077 -62.0419 -178.8492 -56.2868 59.179 -177.2883 64.0484 -55.7393 -55.1524 -173.8156 66.3967 59.4069 -59.2563 -179.044 177.747 56.6434 -60.8964 55.1476 -65.956 176.5042 -62.9623 175.9341 58.3944 -177.8685 60.8046 -56.7708 -55.2556 -176.5825 65.842 63.0616 -58.2653 -175.8408 177.3874 55.6882 -64.5014 55.2397 -66.4595 173.3508 -59.9813 178.3195 58.1298 55.3383 177.2003 -66.4641 177.8019 -60.336 55.9995 -66.9288 54.9333 171.2688 -55.3194 67.106 -177.6771 66.465 -171.1096 -55.8927 -177.2083 -54.7829 60.434 176.879 55.8654 -61.754 55.0676 -65.9461 176.4345 -63.4745 175.5118 57.8924 -176.909 65.1798 -55.2831 -55.098 -173.0092 66.528 60.7415 -57.1697 -177.6326 176.8769 55.3979 -64.6502 55.0693 -66.4098 173.5422 -60.11 178.4109 58.3629 -176.9015 61.7429 -55.8804 -55.097 -176.4526 65.9242 63.2832 -58.0724 -175.6956 -54.7557 -176.4483 66.5791 66.9142 -54.7784 -171.751 -176.7674 61.54 -55.4325 54.8108 -66.4753 176.4657 177.2095 55.9233 -61.1356 -67.5739 171.14 54.081 -54.758 -176.4235 66.5459 67.4482 -54.2174 -171.248 -177.3067 61.0277 -56.0028 54.8122 -66.5321 176.4793 176.8307 55.4864 -61.5022 -66.8643 171.7914 54.8028 54.3638 176.1366 -66.865 176.0565 -62.1707 54.8277 -66.9769 54.7959 171.7943 -54.3876 -176.1631 66.8396 66.9484 -54.8272 -171.8245 -176.1092 62.1153 -54.882 54.3617 176.1244 -66.876 176.0817 -62.1556 54.844 -66.9668 54.7959 171.7954 -54.3863 -176.1514 66.8478 66.9668 -54.7983 -171.7992 -176.049 62.1859 -54.815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 324 324 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 54 54 54 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= 17766 NPrTT= 87258 LenC2= 14727 LenP2D= 45577. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 9.30D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 324 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00213 0.00401 0.00541 0.00552 0.00572 0.00574 0.00583 0.00589 0.00640 0.00678 0.00683 0.00878 0.00925 0.01843 0.01853 0.01917 0.01987 0.01993 0.02020 0.02024 0.02189 0.03672 0.03733 0.03736 0.03864 0.03879 0.03963 0.03981 0.04004 0.04088 0.04104 0.04219 0.04268 0.04802 0.04823 0.04828 0.04838 0.04860 0.04887 0.04892 0.04924 0.04949 0.05166 0.05335 0.05385 0.05505 0.05549 0.05561 0.05658 0.05669 0.05677 0.05769 0.06078 0.06084 0.06108 0.06578 0.06638 0.07277 0.07768 0.08089 0.08097 0.08116 0.08119 0.08144 0.08152 0.08169 0.08184 0.08198 0.08216 0.08227 0.08235 0.08258 0.08451 0.08484 0.08575 0.08634 0.08754 0.09110 0.12009 0.12051 0.12105 0.12132 0.12144 0.12405 0.12508 0.13281 0.14017 0.14135 0.15626 0.15968 0.16015 0.16690 0.17584 0.17978 0.18124 0.20526 0.21066 0.21088 0.23313 0.27474 0.27561 0.27752 0.27868 0.28121 0.28159 0.28208 0.28273 0.28361 0.28682 0.28965 0.29354 0.29472 0.29520 0.29548 0.29594 0.29792 0.30046 0.31866 0.33143 0.33866 0.33875 0.33888 0.33910 0.33920 0.33922 0.33933 0.33970 0.33984 0.34000 0.34007 0.34013 0.34016 0.34019 0.34022 0.34023 0.34066 0.34128 0.34134 0.34147 0.34154 0.34161 0.34210 0.34224 0.34246 0.34294 0.34335 0.34348 0.34361 0.34466 0.34641 0.36682 0.36900 0.37120 0.44059 0.44375 0.45917 RFO step: Lambda=-5.04664739D-08. 1 2 0.00128590 0.00000094 0.00000047 0.00000005 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 A107 A108 A109 A110 A111 A112 A113 A114 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 D186 2.80569 2.80749 1.95006 2.80581 2.80771 1.95008 2.94399 2.92215 2.09676 2.92196 2.94377 2.09675 2.92351 2.09288 2.10094 2.92326 2.10226 2.08977 2.08975 2.10218 2.10090 2.09286 2.92508 2.92637 2.11921 2.92637 2.92507 2.11919 2.92277 2.09566 2.09822 2.92541 2.09268 2.09485 2.92531 2.09482 2.09262 2.92308 2.09818 2.09564 2.92386 2.09249 2.09735 2.92386 2.09820 2.09249 2.92387 2.09244 2.09817 2.92390 2.09735 2.09249 2.09299 2.09693 2.09297 2.09692 2.07088 1.92556 1.93099 2.06893 1.92613 1.93153 2.00606 1.90341 1.87639 1.91587 1.88238 1.87501 1.90552 2.00585 1.87571 1.91513 1.87445 1.88240 1.95588 1.92412 1.89120 1.91747 1.90886 1.86379 1.95252 1.89928 1.90127 1.90780 1.93655 1.86397 1.95139 1.90140 1.89981 1.93638 1.90839 1.86409 1.95533 1.89126 1.92429 1.90917 1.91737 1.86392 1.89393 1.94087 1.96116 1.91957 1.87172 1.87533 1.94021 1.89532 1.96093 1.91899 1.87565 1.87145 1.95396 1.88553 1.91343 1.91920 1.92184 1.86753 1.94720 1.92683 1.88162 1.91308 1.92500 1.86830 1.94714 1.88136 1.92699 1.92501 1.91324 1.86829 1.95325 1.91370 1.88583 1.92187 1.91907 1.86782 1.93998 1.91756 1.91021 1.92524 1.90558 1.86362 1.94450 1.90888 1.91714 1.90437 1.92513 1.86188 1.94405 1.91722 1.90882 1.92524 1.90449 1.86211 1.94035 1.90996 1.91757 1.90534 1.92527 1.86368 1.93753 1.92343 1.90512 1.92512 1.90467 1.86640 1.93740 1.92530 1.90460 1.92330 1.90523 1.86646 -1.09650 3.02714 0.99930 1.15678 -1.00277 -3.03061 2.99747 -1.17218 0.93081 0.74670 2.86023 -1.31997 -3.01544 1.10767 -0.98754 1.01491 -1.14517 3.04281 1.17852 -2.99135 -0.92425 -2.85432 -0.74101 1.32609 -3.11346 1.02821 -1.00567 -0.96054 -3.10205 1.14725 1.07723 -1.06428 -3.09817 -3.11312 1.06032 -0.96575 0.95799 -1.15176 3.10536 -1.08440 3.08903 1.06297 3.10850 0.96203 -1.06455 -0.96190 -3.10838 1.14823 1.07980 -1.06668 -3.09325 3.11854 1.01066 -1.02352 0.96356 -1.14432 3.10469 -1.07314 3.10217 1.06799 0.98282 3.10930 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-0.00007 0.00003 0.00002 0.00006 0.00005 0.00004 0.00009 0.00004 0.00003 0.00007 0.00003 -0.00005 0.00001 0.00002 -0.00007 0.00000 -0.00004 -0.00012 -0.00005 0.00013 0.00007 0.00010 0.00011 0.00004 0.00007 0.00012 0.00006 0.00009 0.00008 0.00007 0.00010 0.00003 0.00002 0.00005 0.00006 0.00004 0.00007 -0.00012 -0.00013 -0.00011 -0.00008 -0.00008 -0.00006 -0.00008 -0.00008 -0.00006 -0.00016 -0.00018 -0.00020 -0.00010 -0.00012 -0.00014 -0.00006 -0.00008 -0.00010 -0.00009 -0.00004 -0.00005 -0.00007 -0.00002 -0.00003 -0.00004 0.00001 0.00000 -0.00001 -0.00008 -0.00008 -0.00004 -0.00011 -0.00011 0.00001 -0.00006 -0.00006 0.00014 0.00017 0.00018 0.00010 0.00013 0.00014 0.00012 0.00015 0.00016 0.00011 0.00017 0.00019 0.00012 0.00018 0.00020 0.00010 0.00016 0.00018 0.00000 -0.00004 -0.00007 0.00000 -0.00004 -0.00008 -0.00009 -0.00013 -0.00017 -0.00001 0.00003 0.00006 0.00008 0.00012 0.00015 0.00003 0.00007 0.00009 -0.00006 -0.00010 -0.00013 -0.00007 -0.00010 -0.00014 -0.00009 -0.00013 -0.00016 0.00012 0.00011 0.00005 0.00008 0.00013 0.00003 0.00009 -0.00003 -0.00004 -0.00002 0.00006 -0.00005 -0.00014 -0.00004 0.00001 -0.00017 -0.00001 -0.00003 -0.00003 -0.00001 0.00001 -0.00004 0.00001 0.00006 -0.00006 0.00012 -0.00002 -0.00005 -0.00011 0.00000 -0.00003 -0.00007 -0.00001 -0.00001 -0.00008 -0.00001 -0.00004 -0.00009 -0.00003 -0.00001 -0.00001 -0.00003 -0.00001 -0.00003 0.00000 -0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00003 -0.00003 -0.00002 -0.00003 -0.00002 -0.00022 -0.00018 -0.00024 -0.00036 -0.00017 -0.00021 -0.00010 -0.00006 -0.00002 0.00004 0.00003 0.00012 0.00019 -0.00019 -0.00005 -0.00003 0.00008 0.00002 -0.00004 -0.00008 -0.00009 0.00020 0.00002 -0.00001 -0.00008 -0.00009 -0.00001 0.00003 0.00017 -0.00002 -0.00012 0.00000 -0.00006 0.00013 0.00008 -0.00002 -0.00011 -0.00005 -0.00006 0.00002 0.00021 -0.00001 -0.00013 0.00001 -0.00002 -0.00003 0.00012 0.00006 0.00009 -0.00003 -0.00005 -0.00013 0.00006 0.00006 0.00003 -0.00015 -0.00002 0.00005 0.00010 -0.00002 -0.00003 0.00006 -0.00001 -0.00002 0.00001 0.00001 -0.00005 -0.00004 0.00006 0.00003 -0.00001 0.00002 -0.00001 0.00002 -0.00016 0.00008 0.00005 0.00001 -0.00012 0.00007 0.00002 0.00007 -0.00004 0.00000 0.00004 -0.00001 0.00006 -0.00009 0.00004 -0.00003 -0.00001 0.00011 -0.00004 0.00005 -0.00009 -0.00002 -0.00007 0.00002 0.00006 -0.00006 0.00004 0.00001 -0.00011 0.00011 -0.00004 -0.00002 0.00003 0.00003 -0.00012 0.00002 0.00000 0.00009 -0.00002 0.00004 0.00005 0.00012 0.00001 -0.00068 -0.00061 -0.00072 0.00007 -0.00005 0.00002 0.00078 0.00066 0.00073 0.00120 0.00124 0.00137 0.00200 0.00204 0.00217 0.00116 0.00104 0.00105 0.00037 0.00025 0.00027 0.00009 -0.00007 0.00003 -0.00003 -0.00019 -0.00009 0.00016 -0.00001 0.00010 -0.00010 -0.00002 0.00006 0.00005 0.00013 0.00021 -0.00008 -0.00001 0.00008 -0.00014 -0.00023 -0.00017 -0.00028 -0.00037 -0.00030 -0.00023 -0.00031 -0.00025 0.00041 0.00049 0.00057 0.00033 0.00041 0.00049 0.00024 0.00032 0.00039 0.00009 0.00010 0.00020 0.00010 0.00011 0.00021 0.00021 0.00022 0.00032 -0.00016 -0.00029 -0.00017 -0.00031 -0.00043 -0.00031 -0.00022 -0.00034 -0.00022 -0.00006 -0.00004 0.00007 0.00003 0.00005 0.00017 -0.00009 -0.00007 0.00004 0.00032 0.00033 0.00030 0.00014 0.00016 0.00012 0.00030 0.00032 0.00028 0.00003 0.00005 0.00002 0.00009 0.00012 0.00009 0.00006 0.00009 0.00006 -0.00018 -0.00029 -0.00023 -0.00016 -0.00028 -0.00021 -0.00013 -0.00025 -0.00018 -0.00023 -0.00029 -0.00034 -0.00036 -0.00043 -0.00048 -0.00030 -0.00036 -0.00041 0.00001 0.00012 0.00013 0.00005 0.00015 0.00017 0.00005 0.00015 0.00016 -0.00017 -0.00030 -0.00031 -0.00023 -0.00036 -0.00038 -0.00020 -0.00033 -0.00035 0.00027 0.00038 0.00032 0.00035 0.00046 0.00040 0.00044 0.00055 0.00049 0.00026 0.00025 0.00032 0.00033 0.00031 0.00038 0.00034 0.00032 0.00040 -0.00022 -0.00028 -0.00032 -0.00028 -0.00034 -0.00038 -0.00035 -0.00041 -0.00045 0.00020 0.00024 0.00030 0.00036 0.00041 0.00046 0.00032 0.00036 0.00042 -0.00021 -0.00021 -0.00030 -0.00028 -0.00028 -0.00036 -0.00028 -0.00028 -0.00036 2.80582 2.80760 1.95011 2.80588 2.80784 1.95011 2.94408 2.92212 2.09672 2.92194 2.94384 2.09670 2.92337 2.09284 2.10094 2.92309 2.10225 2.08974 2.08971 2.10216 2.10091 2.09282 2.92509 2.92643 2.11915 2.92649 2.92505 2.11914 2.92266 2.09566 2.09819 2.92533 2.09267 2.09484 2.92523 2.09481 2.09258 2.92299 2.09816 2.09564 2.92384 2.09246 2.09735 2.92384 2.09821 2.09247 2.92385 2.09243 2.09817 2.92390 2.09734 2.09246 2.09296 2.09691 2.09294 2.09690 2.07065 1.92538 1.93076 2.06857 1.92596 1.93132 2.00596 1.90336 1.87637 1.91591 1.88242 1.87514 1.90571 2.00566 1.87566 1.91509 1.87453 1.88242 1.95583 1.92403 1.89111 1.91767 1.90888 1.86378 1.95244 1.89918 1.90126 1.90783 1.93672 1.86395 1.95127 1.90139 1.89974 1.93651 1.90847 1.86407 1.95522 1.89121 1.92423 1.90919 1.91758 1.86390 1.89380 1.94087 1.96114 1.91954 1.87184 1.87539 1.94031 1.89529 1.96088 1.91886 1.87571 1.87151 1.95400 1.88539 1.91341 1.91925 1.92194 1.86751 1.94716 1.92689 1.88160 1.91306 1.92501 1.86831 1.94709 1.88132 1.92705 1.92503 1.91323 1.86831 1.95323 1.91373 1.88568 1.92196 1.91912 1.86783 1.93986 1.91764 1.91023 1.92531 1.90554 1.86361 1.94454 1.90886 1.91720 1.90428 1.92517 1.86184 1.94404 1.91733 1.90878 1.92529 1.90440 1.86209 1.94028 1.90997 1.91764 1.90528 1.92531 1.86369 1.93742 1.92354 1.90508 1.92511 1.90470 1.86643 1.93728 1.92532 1.90460 1.92338 1.90520 1.86649 -1.09646 3.02726 0.99931 1.15609 -1.00338 -3.03133 2.99755 -1.17223 0.93083 0.74748 2.86089 -1.31925 -3.01424 1.10890 -0.98617 1.01691 -1.14313 3.04498 1.17968 -2.99031 -0.92319 -2.85395 -0.74076 1.32636 -3.11337 1.02814 -1.00564 -0.96057 -3.10224 1.14716 1.07739 -1.06429 -3.09807 -3.11321 1.06029 -0.96569 0.95804 -1.15164 3.10556 -1.08448 3.08903 1.06304 3.10836 0.96180 -1.06471 -0.96218 -3.10874 1.14793 1.07957 -1.06699 -3.09350 3.11895 1.01115 -1.02295 0.96390 -1.14390 3.10518 -1.07290 3.10248 1.06838 0.98292 3.10940 -1.12212 3.12820 -1.02850 1.02316 -1.11449 1.01199 3.06366 -0.98204 1.11532 -3.12709 1.12262 -3.06322 -1.02243 -3.10933 -1.01197 1.02881 3.10267 0.98699 -1.04220 0.97616 -1.13952 3.11447 -1.05808 3.10942 1.08023 -3.07176 1.07964 -0.95567 -0.97351 -3.10530 1.14259 1.05851 -1.07328 -3.10858 3.07494 0.95905 -1.07617 0.97564 -1.14025 3.10771 -1.05580 3.11149 1.07627 -3.10374 1.04140 -0.98850 -0.97740 -3.11544 1.13784 1.05667 -1.08137 -3.11127 -0.97562 -3.11160 1.13052 1.12039 -1.01559 -3.05665 -3.10908 1.03813 -1.00294 0.97712 -1.12953 3.11578 3.11686 1.01020 -1.02767 -1.11354 3.06300 1.02512 -0.97839 -3.11695 1.12804 1.11189 -1.02667 -3.06487 -3.11839 1.02623 -1.01196 0.97609 -1.12983 3.11235 3.10943 1.00352 -1.03749 -1.11971 3.05756 1.01655 0.95574 3.09387 -1.14444 3.08727 -1.05778 0.98709 -1.15316 0.98497 3.02984 -0.95966 -3.09689 1.14075 1.14968 -0.98754 -3.03310 -3.09372 1.05223 -0.99332 0.95946 3.09654 -1.14095 3.09343 -1.05267 0.99303 -1.14954 0.98754 3.03324 -0.95557 -3.09377 1.14448 1.15311 -0.98509 -3.03003 -3.08739 1.05760 -0.98734 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000007 0.005985 0.001286 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.290479e-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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 3 9 33 4 10 34 5 6 21 7 8 22 7 23 24 8 25 26 27 28 29 30 11 12 31 13 14 32 15 35 36 16 37 38 17 39 40 18 41 42 19 43 44 19 45 46 20 47 48 20 49 50 51 52 53 54 1.4847 1.4857 1.0319 1.4848 1.4858 1.0319 1.5579 1.5463 1.1096 1.5462 1.5578 1.1096 1.5471 1.1075 1.1118 1.5469 1.1125 1.1059 1.1058 1.1124 1.1117 1.1075 1.5479 1.5486 1.1214 1.5486 1.5479 1.1214 1.5467 1.109 1.1103 1.5481 1.1074 1.1085 1.548 1.1085 1.1074 1.5468 1.1103 1.109 1.5472 1.1073 1.1099 1.5472 1.1103 1.1073 1.5472 1.1073 1.1103 1.5473 1.1099 1.1073 1.1076 1.1096 1.1076 1.1096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 9 4 4 10 1 1 1 5 5 6 2 2 2 7 7 8 3 3 3 7 7 23 3 3 3 8 8 25 4 4 4 5 5 27 4 4 4 6 6 29 1 1 1 11 11 12 2 2 2 13 13 14 9 9 9 15 15 35 9 9 9 16 16 37 10 10 10 17 17 39 10 10 10 18 18 41 11 11 11 19 19 43 12 12 12 19 19 45 13 13 13 20 20 47 14 14 14 20 20 49 15 15 15 16 16 51 17 17 17 18 18 53 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 9 33 33 10 34 34 5 6 21 6 21 21 7 8 22 8 22 22 7 23 24 23 24 24 8 25 26 25 26 26 5 27 28 27 28 28 6 29 30 29 30 30 11 12 31 12 31 31 13 14 32 14 32 32 15 35 36 35 36 36 16 37 38 37 38 38 17 39 40 39 40 40 18 41 42 41 42 42 19 43 44 43 44 44 19 45 46 45 46 46 20 47 48 47 48 48 20 49 50 49 50 50 16 51 52 51 52 52 18 53 54 53 54 54 118.6524 110.3266 110.6377 118.5407 110.3589 110.6683 114.9389 109.0576 107.5093 109.7711 107.8526 107.4303 109.1784 114.927 107.4703 109.7288 107.3978 107.8537 112.0634 110.2437 108.3576 109.863 109.3695 106.7871 111.8711 108.8205 108.9348 109.3088 110.9563 106.7977 111.8065 108.942 108.8509 110.9464 109.3428 106.8047 112.032 108.3615 110.2536 109.3875 109.8574 106.7945 108.5143 111.2034 112.3664 109.9834 107.2414 107.4485 111.1661 108.594 112.3528 109.9501 107.4668 107.2262 111.9538 108.0332 109.6316 109.9621 110.1132 107.0016 111.5663 110.3991 107.8086 109.6116 110.2944 107.0459 111.5631 107.7939 110.4084 110.2947 109.6203 107.0453 111.9128 109.6471 108.0503 110.1151 109.9549 107.0183 111.1526 109.8684 109.4469 110.3079 109.1818 106.7774 111.4117 109.3707 109.8438 109.1126 110.302 106.6776 111.3861 109.8486 109.3676 110.3079 109.119 106.6908 111.174 109.4324 109.8689 109.168 110.3099 106.7808 111.0122 110.2044 109.1554 110.3014 109.1298 106.9368 111.0047 110.3118 109.1255 110.1969 109.1614 106.9401 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D185 9 9 9 33 33 33 3 3 3 33 33 33 10 10 10 34 34 34 4 4 4 34 34 34 1 1 1 6 6 6 21 21 21 1 1 1 5 5 5 21 21 21 2 2 2 8 8 8 22 22 22 2 2 2 7 7 7 22 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 1 1 1 12 12 12 31 31 31 1 1 1 11 11 11 31 31 31 2 2 2 14 14 14 32 32 32 2 2 2 13 13 13 32 32 32 9 9 9 35 35 35 36 36 36 9 9 9 37 37 37 38 38 38 10 10 10 39 39 39 40 40 40 10 10 10 41 41 41 42 42 42 11 11 11 43 43 43 44 44 44 12 12 12 45 45 45 46 46 46 13 13 13 47 47 47 48 48 48 14 14 14 49 49 49 50 50 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 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177.7735 56.5528 -59.7178 55.9281 -65.2926 178.4368 -60.6185 178.1608 61.8902 -176.0172 61.8394 -54.7729 -55.7859 -177.9293 65.4584 60.6308 -61.5126 -178.1249 176.1797 54.9466 -61.6615 55.8946 -65.3385 178.0535 -60.4965 178.2704 61.6624 -177.8212 59.6847 -56.6238 -55.9916 -178.4857 65.2058 60.5505 -61.9437 -178.2521 -55.8859 -178.2647 64.7935 64.2145 -58.1643 -175.1061 -178.12 59.5011 -57.4407 55.9843 -64.7241 178.5136 178.58 57.8716 -58.8907 -63.8036 175.4881 58.7258 -56.0479 -178.5708 64.65 63.7195 -58.8034 -175.5826 -178.6593 58.8178 -57.9615 55.9103 -64.7559 178.3064 178.1373 57.4711 -59.4666 -64.18 175.1538 58.2161 54.7447 177.2516 -65.5902 176.8688 -60.6243 56.5339 -66.0908 56.4161 173.5743 -54.9717 -177.4224 65.3784 65.8878 -56.5628 -173.762 -177.2373 60.312 -56.8871 54.9616 177.4047 -65.3886 177.2198 -60.337 56.8696 -65.8821 56.5611 173.7677 -54.7378 -177.2476 65.5911 66.0841 -56.4257 -173.5871 -176.8785 60.6117 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.2059999999999 AuxInfo=1/0/N:19,20,15,16,17,18,11,12,13,14,5,6,7,8,9,10,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)/rA:54NNCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s3;s4s5;s4s6;s1;s2;s9;s9;s10;s10;s11;s12;s13;s14;s15s16;s17s18;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s1;s2;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2409437 0.1015450 0.0986185 -9.90404 -9.87728 -9.87718 -9.87708 -9.87707 -9.87690 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6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 0.0436 0.0426 -0.0211 0.0645 -127.4548 -125.9237 -127.2169 3.4101 5.7226 -5.2858 -0.5897 0.9415 -0.3518 3.4101 5.7226 -5.2858 -0.0829 0.2232 -0.0048 -0.2491 -0.2134 -0.1399 0.9367 -0.5780 0.5298 0.0445 -13621.5425 -948.1119 -537.2019 -32.6582 -26.7160 -32.3332 -15.8362 -26.0970 6.7761 -2435.6128 -2357.0765 -252.0168 -20.8544 15.1756 8.6170 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.2059999999999 AuxInfo=1/0/N:19,20,15,16,17,18,11,12,13,14,5,6,7,8,9,10,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)/rA:54NNCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s3;s4s5;s4s6;s1;s2;s9;s9;s10;s10;s11;s12;s13;s14;s15s16;s17s18;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s1;s2;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2775552 0.0904367 0.0885640 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= 248 248 250 250 251 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 17766 NPrTT= 87258 LenC2= 14324 LenP2D= 44192. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.19D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 245 245 246 246 248 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -814.119949264423 -814.271303230612 -0.151353966189 -814.651153345093 -0.379850114480 -814.651798574646 -0.000645229553 -814.653295885925 -0.001497311279 -814.653359506023 -0.000063620098 -814.653365618408 -0.000006112385 -814.653283518467 0.000082099941 -814.653284260149 -0.000000741682 -814.653284239996 0.000000020153 -814.653284298053 -0.000000058057 -814.653284298772 -0.000000000719 -814.653284298853 -0.000000000081 -814.653284298904 -0.000000000051 -814.653284299 14 8.115723606238e+02 -5.167976329598e+03 1.903588061366e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644847. IVT= 237346 IEndB= 237346 NGot= 939524096 MDV= 289611670 LenX= 289611670 LenY= 289539405 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.71397180e-02 1.67468975e-02 -8.30675527e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005551818 0.003806207 -0.015085157 -0.006055919 -0.002998030 0.013126868 -0.015866050 -0.014788466 0.002662186 0.014372177 0.013040995 -0.002345440 -0.011771448 0.014448782 -0.000593980 0.001655298 0.001275929 -0.000136177 -0.001487326 -0.001654066 0.001036619 0.012826950 -0.015476665 0.000455012 0.013808261 -0.007920438 -0.009702278 -0.016075877 0.008131064 0.010117818 0.003258162 0.000399903 -0.003646123 0.008083606 0.009034034 0.004100582 -0.006809890 -0.007298897 -0.004222153 -0.003578586 0.000191234 0.004138755 0.003010134 -0.002387101 0.001807630 0.005115000 -0.000327292 -0.001326409 -0.004437167 -0.000557059 0.001187959 -0.003104503 0.001871451 -0.001542763 0.004566939 0.003020349 0.001198271 -0.004507107 -0.002401907 -0.001567195 0.006502937 0.005257606 -0.002078721 -0.005566765 -0.005344968 0.002266818 0.008928669 0.000654729 0.001492428 0.000331000 -0.008013386 0.002974101 -0.000558895 -0.007164660 0.004884108 0.005107207 -0.002573048 -0.004213052 -0.005082670 0.002646588 0.004319411 0.000379459 0.007108193 -0.005000543 -0.000421438 0.008069080 -0.003088935 -0.009089774 -0.000252761 -0.001484191 -0.000033719 0.009327915 0.012425057 0.001297214 -0.009304093 -0.012170899 -0.003406843 -0.010369146 0.003661231 0.003447017 0.010721242 -0.003324892 -0.002013416 -0.001882668 -0.006719440 -0.003387719 -0.006472639 0.004335343 -0.009378363 0.000562592 -0.000399529 -0.001598250 -0.005414959 -0.005064292 0.001351570 0.005513144 0.005119779 0.009266863 -0.000975110 0.000646174 0.003749219 0.006498947 -0.004189176 0.001422922 0.001973129 0.006879439 0.005932439 -0.004760645 0.001140052 -0.000253943 0.002705417 0.007972436 -0.000955154 0.003231778 0.007397828 0.000468649 0.006532274 -0.003835599 -0.000840539 -0.006634679 0.003749800 0.001197583 -0.003342838 -0.007423641 0.000696988 -0.002704370 -0.008003183 -0.005849930 0.004840636 -0.001425312 0.007130321 0.003593667 0.001589551 0.001582428 -0.002410536 -0.007595004 -0.006984050 -0.003446470 -0.001959063 -0.001925488 0.002420013 0.007457892 0.016075877 0.006155638 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -814.680697256856 -814.680711602104 -0.000014345248 -814.680711580125 0.000000021980 -814.680711648709 -0.000000068585 -814.680711649993 -0.000000001284 -814.680711650346 -0.000000000353 -814.680711650345 0.000000000001 -814.680711650 7 8.101418677338e+02 -5.068839965419e+03 1.854947566924e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644847. IVT= 237346 IEndB= 237346 NGot= 939524096 MDV= 289611670 LenX= 289611670 LenY= 289539405 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.964413 -13.964355 -9.913316 -9.913255 -9.912934 -9.912921 -9.884947 -9.884871 -9.883659 -9.883659 -9.882889 -9.882848 -9.882539 -9.882414 -9.882358 -9.882236 -9.881516 -9.881457 -9.878099 -9.878058 -0.815571 -0.810656 -0.743923 -0.734092 -0.713911 -0.665546 -0.660291 -0.659266 -0.656697 -0.640275 -0.608674 -0.548673 -0.545008 -0.540853 -0.529645 -0.522702 -0.507963 -0.494937 -0.484013 -0.482437 -0.432663 -0.423406 -0.421475 -0.404741 -0.401197 -0.397198 -0.385535 -0.383406 -0.378678 -0.376439 -0.374974 -0.365809 -0.357220 -0.347855 -0.338306 -0.325163 -0.323520 -0.323436 -0.320714 -0.317330 -0.310518 -0.297266 -0.293841 -0.291378 -0.290047 -0.288642 -0.288227 -0.285144 -0.269838 -0.268379 -0.266699 -0.260177 -0.257019 -0.250700 -0.248735 -0.246470 -0.156863 -0.153940 0.068105 0.088059 0.088678 0.090540 0.095030 0.097748 0.101882 0.108085 0.110871 0.113478 0.116527 0.117430 0.120694 0.122223 0.127087 0.131135 0.142545 0.145747 0.149456 0.151307 0.154673 0.159335 0.161525 0.168771 0.169294 0.178591 0.184385 0.186126 0.188193 0.191783 0.192983 0.195346 0.200950 0.202298 0.205232 0.205827 0.207727 0.208537 0.208908 0.213490 0.213925 0.219882 0.224096 0.226410 0.227597 0.230232 0.231189 0.232184 0.242050 0.244594 0.252010 0.259176 0.264794 0.265725 0.275236 0.292856 0.298307 0.300713 0.303138 0.304398 0.311586 0.315702 0.322956 0.324133 0.328195 0.330763 0.342122 0.349026 0.361867 0.364718 0.367029 0.375821 0.379971 0.381148 0.384744 0.389066 0.396099 0.405764 0.406963 0.415243 0.431078 0.436003 0.444154 0.455894 0.456522 0.469241 0.471928 0.480499 0.482654 0.485049 0.486208 0.491638 0.498104 0.511686 0.512185 0.529652 0.530603 0.538550 0.548152 0.569245 0.571022 0.629648 0.646102 0.661748 0.682609 0.686196 0.695709 0.706007 0.727183 0.729425 0.770854 0.784407 0.811715 0.825110 0.838389 0.841240 0.862710 0.873765 0.903808 0.933642 0.945700 0.949484 0.965637 0.966716 0.969033 0.973065 0.975313 0.990267 1.008598 1.011982 1.017773 1.021872 1.030582 1.060766 1.062220 1.083417 1.084249 1.089386 1.116772 1.117804 1.119695 1.132355 1.133801 1.136675 1.139855 1.161846 1.166863 1.177734 1.185213 1.192922 1.193956 1.197734 1.230792 1.233033 1.253245 1.255093 1.258506 1.281943 1.291804 1.327304 1.339886 1.400951 1.411373 1.450471 1.458331 1.474749 1.475704 1.491781 1.640203 1.727491 22.457983 22.482219 22.518912 22.589139 22.607672 22.610594 22.612828 22.621078 22.633140 22.672366 22.673699 22.680893 22.681656 22.686283 22.696498 22.701147 22.702842 22.716106 31.580201 31.611325 22.047675 22.047709 15.959871 15.959872 15.959576 15.959614 15.958504 15.958500 15.958512 15.958509 15.958470 15.958475 15.957231 15.957209 15.957161 15.957154 15.957213 15.957246 15.957314 15.957308 1.640613 1.690254 1.311893 1.351767 1.443801 1.437537 1.392451 1.396019 1.433304 1.519965 1.600083 1.390303 1.320712 1.337131 1.445344 1.462403 1.427452 1.125457 1.105036 1.118740 1.058490 1.099805 1.069883 1.040890 1.161447 1.219424 0.985475 0.993335 0.982840 0.982780 0.993723 1.117265 1.194360 1.240464 1.256864 1.152966 1.146321 1.140870 1.219185 1.340366 1.366865 1.234188 1.196457 1.161650 1.245194 1.193201 1.143810 1.222156 1.089039 1.150801 1.319205 1.173051 1.332480 1.363801 1.349375 1.426442 1.689012 1.724068 1.212158 1.217939 1.171000 1.072573 1.166304 1.129436 0.925038 0.943128 0.948478 1.076700 1.123476 1.032511 1.062006 1.152766 1.170021 1.089521 1.139802 0.923790 0.874959 0.948380 1.270422 1.524594 1.261192 1.623214 1.257794 1.357720 1.519135 1.029056 1.442135 1.269182 1.404988 1.212145 1.504710 1.531341 1.448781 1.449111 1.333219 1.303937 1.354194 1.253552 1.176225 1.325452 1.253683 1.196806 1.251330 1.183820 1.449149 1.433102 1.266556 1.499468 1.502513 1.399752 1.369109 1.300329 1.587379 1.652424 1.693082 1.519543 1.350694 1.487213 1.423892 1.449872 1.564806 1.512309 1.383605 1.812755 1.796598 1.641887 1.392158 1.422689 1.606066 1.467028 1.304282 1.384215 1.395719 2.013374 1.792392 1.859763 2.063050 1.956175 2.442122 1.588370 2.546119 2.440404 2.492246 2.432984 2.490190 2.339308 2.503595 2.415936 2.336969 2.133381 2.344499 2.558828 2.512472 2.420166 2.274363 2.203127 2.124205 2.344267 2.050711 1.853681 1.798243 2.194613 1.731683 1.561488 1.759962 1.406096 1.822414 1.602005 2.073478 1.959387 2.344331 2.672659 2.813850 2.766651 2.881919 2.921868 2.720380 2.729984 2.794650 3.021887 3.091690 3.070813 3.016762 3.073547 2.924119 2.900178 3.007575 2.831958 3.007582 3.048022 3.047389 2.937366 2.912607 2.706940 2.974091 2.726205 2.603864 2.628920 2.624591 2.724942 2.759157 2.659116 2.687628 2.693560 2.703318 2.752559 2.722243 2.755275 2.725156 2.750734 2.635988 2.679283 2.744746 2.733563 2.724233 2.655204 2.802816 2.797723 2.705301 2.864342 3.115381 3.007116 2.927052 2.921557 2.912704 2.957922 3.679740 3.878811 57.421074 57.420960 57.421836 57.411472 57.412863 57.412860 57.411885 57.413327 57.413674 57.360322 57.359991 57.361616 57.386777 57.389679 57.389084 57.392009 57.389523 57.389505 80.070405 80.069780 8.101418677338D+02 PT4447.200S 2017-08-22T00:45:55.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 1 N 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.15936 0.83079 0.83017 0.84902 0.92579 0.95035 1.17868 0.09081 0.13137 0.35689 1.15937 0.83078 0.83090 0.84924 0.92993 0.94516 1.17861 0.09396 0.12296 0.36002 1.17429 0.81409 0.72982 0.53919 0.83746 0.88619 0.89469 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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 N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.303220 -0.300912 -0.018979 -0.026322 -0.466242 -0.519876 -0.516442 -0.464648 0.001678 0.005879 -0.486515 -0.449416 -0.448866 -0.489212 -0.407436 -0.426050 -0.424601 -0.407554 -0.391897 -0.391631 0.216645 0.217277 0.217430 0.202290 0.186595 0.219995 0.220201 0.186198 0.203211 0.217428 0.191236 0.190787 0.216512 0.216409 0.215217 0.184588 0.204053 0.223555 0.222945 0.204697 0.184293 0.215131 0.203452 0.193791 0.194917 0.199880 0.200080 0.195061 0.193935 0.203588 0.199439 0.195911 0.199461 0.196053 0.00000 -9.91292 -9.88495 -9.88487 -9.88366 -9.88366 -9.88289 -9.88285 -9.88254 -9.88241 -9.88236 -9.88224 -9.88152 -9.88146 -9.87810 -9.87806 -0.81557 -0.81066 -0.74392 -0.73409 -0.71391 -0.66555 -0.66029 -0.65927 -0.65670 -0.64028 -0.60867 -0.54867 -0.54501 -0.54085 -0.52964 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0.39610 0.40576 0.40696 0.41524 0.43108 0.43600 0.44415 0.45589 0.45652 0.46924 0.47193 0.48050 0.48265 0.48505 0.48621 0.49164 0.49810 0.51169 0.51219 0.52965 0.53060 0.53855 0.54815 0.56925 0.57102 0.62965 0.64610 0.66175 0.68261 0.68620 0.69571 0.70601 0.72718 0.72943 0.77085 0.78441 0.81171 0.82511 0.83839 0.84124 0.86271 0.87377 0.90381 0.93364 0.94570 0.94948 0.96564 0.96672 0.96903 0.97307 0.97531 0.99027 1.00860 1.01198 1.01777 1.02187 1.03058 1.06077 1.06222 1.08342 1.08425 1.08939 1.11677 1.11780 1.11969 1.13236 1.13380 1.13667 1.13985 1.16185 1.16686 1.17773 1.18521 1.19292 1.19396 1.19773 1.23079 1.23303 1.25325 1.25509 1.25851 1.28194 1.29180 1.32730 1.33989 1.40095 1.41137 1.45047 1.45833 1.47475 1.47570 1.49178 1.64020 1.72749 22.45798 22.48222 22.51891 22.58914 22.60767 22.61059 22.61283 22.62108 22.63314 22.67237 22.67370 22.68089 22.68166 22.68628 22.69650 22.70115 22.70284 22.71611 31.58020 31.61133 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -13.96441 -13.96436 -9.91332 -9.91326 -9.91293 -9.91292 -9.88495 -9.88487 -9.88366 -9.88366 -9.88289 -9.88285 -9.88254 -9.88241 -9.88236 -9.88224 -9.88152 -9.88146 -9.87810 -9.87806 -0.81557 -0.81066 -0.74392 -0.73409 -0.71391 -0.66555 -0.66029 -0.65927 -0.65670 -0.64028 -0.60867 -0.54867 -0.54501 -0.54085 -0.52964 -0.52270 -0.50796 -0.49494 -0.48401 -0.48244 -0.43266 -0.42341 -0.42147 -0.40474 -0.40120 -0.39720 -0.38553 -0.38341 -0.37868 -0.37644 -0.37497 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5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 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 1 N 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.15936 0.83089 0.82430 0.84028 0.90834 0.92900 1.20553 0.09654 0.12396 0.42974 1.15936 0.83089 0.82432 0.84041 0.90753 0.92973 1.20545 0.09595 0.12552 0.42938 1.17437 0.81413 0.72925 0.55578 0.81364 0.88612 0.88249 -0.01997 0.11763 0.08521 1.17437 0.81412 0.72923 0.55624 0.81336 0.88645 0.88251 -0.02108 0.11720 0.08480 1.17431 0.81418 0.72189 0.62773 0.87634 0.89934 0.87931 0.13024 0.16956 0.12743 1.17430 0.81415 0.72117 0.64564 0.86256 0.87973 0.91476 0.09004 0.16006 0.20280 1.17430 0.81414 0.72119 0.64553 0.86248 0.87978 0.91476 0.08993 0.15975 0.20296 1.17431 0.81418 0.72188 0.62771 0.87634 0.89942 0.87930 0.13040 0.16992 0.12728 1.17438 0.81413 0.73063 0.54260 0.81459 0.86880 0.89483 -0.02225 0.02417 0.15240 1.17438 0.81413 0.73063 0.54274 0.81469 0.86827 0.89514 -0.02243 0.02416 0.15203 1.17430 0.81417 0.72193 0.64202 0.86192 0.87798 0.91708 0.09858 0.15575 0.19693 1.17430 0.81420 0.72444 0.61816 0.87786 0.88841 0.89154 0.12126 0.13351 0.17370 1.17430 0.81420 0.72448 0.61791 0.87816 0.88872 0.89085 0.12220 0.13378 0.17245 1.17430 0.81417 0.72192 0.64204 0.86177 0.87797 0.91722 0.09852 0.15610 0.19700 1.17430 0.81426 0.72312 0.62248 0.87692 0.88425 0.89120 0.12415 0.11491 0.16878 1.17430 0.81425 0.72206 0.63009 0.85624 0.88557 0.91016 0.06955 0.14925 0.18613 1.17430 0.81425 0.72207 0.62994 0.85612 0.88539 0.91048 0.06912 0.14955 0.18631 1.17430 0.81426 0.72313 0.62243 0.87718 0.88431 0.89079 0.12491 0.11525 0.16772 1.17431 0.81428 0.72384 0.62202 0.88748 0.86739 0.89627 0.13982 0.08823 0.17144 1.17431 0.81428 0.72383 0.62199 0.88735 0.86826 0.89552 0.13948 0.09023 0.16994 0.51902 0.28787 0.51901 0.28887 0.51574 0.28146 0.51225 0.30593 0.51264 0.31108 0.51267 0.26621 0.51265 0.26637 0.51264 0.31087 0.51227 0.30582 0.51572 0.28155 0.51610 0.31499 0.51608 0.31540 0.50718 0.26744 0.50713 0.26752 0.51098 0.27877 0.51476 0.30457 0.51693 0.28843 0.51082 0.28222 0.51083 0.28220 0.51696 0.28870 0.51475 0.30443 0.51101 0.27882 0.51513 0.28760 0.51354 0.29539 0.51331 0.29765 0.51494 0.28838 0.51496 0.28834 0.51332 0.29765 0.51355 0.29536 0.51513 0.28758 0.51531 0.28962 0.51327 0.29630 0.51531 0.28959 0.51327 0.29623 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 N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.347939 -0.348536 -0.038649 -0.037218 -0.420334 -0.465215 -0.464803 -0.420729 0.005718 0.006253 -0.460661 -0.417386 -0.417039 -0.461004 -0.394367 -0.397598 -0.397540 -0.394272 -0.385066 -0.385189 0.193111 0.192117 0.202808 0.181824 0.176279 0.221122 0.220971 0.176497 0.181909 0.202725 0.168906 0.168516 0.225376 0.225347 0.210250 0.180675 0.194637 0.206953 0.206963 0.194343 0.180820 0.210172 0.197263 0.191064 0.189039 0.196677 0.196701 0.189037 0.191090 0.197282 0.195077 0.190429 0.195100 0.190496 0.00000 -3.67675711e-03 -3.37173611e-03 -7.65638364e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0093 -0.0086 -0.0019 0.0128 -124.7163 -124.4445 -128.5892 1.1530 5.3472 -3.3912 1.2004 1.4722 -2.6725 1.1530 5.3472 -3.3912 -0.2913 -0.7577 1.7610 0.0548 -0.2131 0.5583 -0.1585 -0.1725 0.4112 0.0516 -15178.4033 -894.3061 -576.5558 -117.4121 39.5213 -122.0554 7.7575 18.9032 26.2005 -2691.8044 -2650.6222 -247.6328 -4.0637 19.6710 -20.7343 0 -814.6807117 5.018E-9 1.879E-5 0.8924502,1.0945156,-1.9869657,0.8572512,3.9754806,-2.5212896 C01 [X(C18H34N2)] -0.0036768 -0.0033717 -0.0007656 @ 0.000016964 -0.000028741 -0.000028525 0.000008948 0.000033968 0.000008973 -0.000013214 0.000028226 -0.000023771 -0.000006437 -0.000007406 0.000039393 -0.000036998 0.000046162 0.000035325 -0.000038638 0.000007150 0.000007358 0.000045783 -0.000010791 -0.000008081 0.000034749 -0.000040752 -0.000037283 -0.000000726 0.000018633 0.000058481 0.000010735 -0.000012182 -0.000039733 0.000033684 0.000011015 0.000022027 0.000014251 0.000017563 -0.000023194 -0.000029244 -0.000029201 0.000028562 -0.000025333 -0.000015360 -0.000024564 -0.000017195 -0.000011162 -0.000007858 -0.000028377 -0.000014591 -0.000037443 0.000025977 0.000008930 0.000042746 0.000020585 0.000003568 0.000002292 0.000011514 0.000008890 -0.000008064 -0.000017158 -0.000006511 0.000006305 -0.000002310 -0.000014018 -0.000005453 0.000004380 0.000013930 -0.000002260 0.000001195 0.000006566 -0.000018698 0.000005935 0.000016829 0.000001301 0.000006590 -0.000004102 0.000025255 0.000003708 -0.000026708 0.000022026 -0.000002004 0.000025586 -0.000021872 -0.000007545 0.000003152 -0.000022949 -0.000003902 -0.000017862 -0.000002273 -0.000001944 -0.000004863 0.000016758 -0.000004718 0.000006693 -0.000023489 0.000001500 -0.000009163 0.000020660 -0.000002082 0.000000124 0.000029131 -0.000002434 -0.000010274 -0.000030099 -0.000005599 -0.000001100 0.000012625 -0.000000215 0.000017616 0.000009845 0.000001540 -0.000005639 -0.000021373 -0.000002210 -0.000017053 -0.000006374 0.000002412 0.000018497 0.000004771 -0.000009825 0.000011472 0.000020350 -0.000000887 -0.000015256 -0.000010828 0.000008562 -0.000002906 -0.000012921 -0.000003917 0.000020788 0.000018068 0.000000149 0.000029150 -0.000004436 0.000002225 0.000009943 -0.000024615 -0.000002711 -0.000005877 -0.000021700 0.000000305 0.000004227 0.000019955 -0.000000194 -0.000006815 0.000024866 -0.000002075 -0.000029950 0.000005691 0.000004540 -0.000022194 -0.000015193 -0.000007929 0.000008698 -0.000024770 -0.000006264 -0.000010872 -0.000001035 0.000008635 -0.000006083 0.000024020 0.000007221 0.000010058 0.000002069 244.2059999999999 AuxInfo=1/0/N:19,20,15,16,17,18,11,12,13,14,5,6,7,8,9,10,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)/rA:54NNCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s3;s4s5;s4s6;s1;s2;s9;s9;s10;s10;s11;s12;s13;s14;s15s16;s17s18;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s1;s2;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000116170 EM64L-G09RevD.01 22-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C18H34N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.2059999999999 0 1 AuxInfo=1/0/N:19,20,15,16,17,18,11,12,13,14,5,6,7,8,9,10,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)/rA:54NNCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s3;s4s5;s4s6;s1;s2;s9;s9;s10;s10;s11;s12;s13;s14;s15s16;s17s18;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s1;s2;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25927.inp" -scrdir="/scratch/" chk=000116170-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 000116170 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000673 0.000168 0.060353 0.023528 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.640047e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1589.0698157053 268 616 268 78 78 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F C18H34N2 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 0 244.2059999999999 AuxInfo=1/0/N:19,20,15,16,17,18,11,12,13,14,5,6,7,8,9,10,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)/rA:54NNCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s3;s4s5;s4s6;s1;s2;s9;s9;s10;s10;s11;s12;s13;s14;s15s16;s17s18;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s1;s2;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2775553 0.0904367 0.0885640 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= 17766 NPrTT= 87258 LenC2= 14324 LenP2D= 44192. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.19D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 248 248 250 251 251 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -814.187085550958 -814.324076985985 -0.136991435027 -814.678697460937 -0.354620474952 -814.679349687327 -0.000652226390 -814.680287863726 -0.000938176399 -814.680363127174 -0.000075263447 -814.680367302639 -0.000004175466 -814.680625515139 -0.000258212499 -814.680626420774 -0.000000905635 -814.680626420070 0.000000000703 -814.680626447866 -0.000000027795 -814.680626449079 -0.000000001213 -814.680626449134 -0.000000000055 -814.680626449183 -0.000000000048 -814.680626449 14 8.101423109285e+02 -5.068840529953e+03 1.854947776870e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645303. IVT= 237802 IEndB= 237802 NGot= 939524096 MDV= 289611214 LenX= 289611214 LenY= 289538949 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 939523284 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659423151. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 1.81D+02 2.01D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 1.03D+01 3.06D-01. 162 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 3.30D-02 1.62D-02. 162 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 7.06D-06 2.03D-04. 63 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 2.39D-10 9.04D-07. 3 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 1.02D-14 6.90D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 714 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.068 -0.573 181.367 -4.332 -0.579 166.226 324.171 -0.984 309.903 -3.049 1.017 297.585 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5049.300S 2017-08-22T01:07:09.000+02:00 -13.96441 -13.96435 -9.91331 -9.91326 -9.91293 -9.91292 -9.88494 -9.88487 -9.88366 -9.88365 -9.88289 -9.88285 -9.88253 -9.88241 -9.88235 -9.88223 -9.88152 -9.88146 -9.87810 -9.87805 -0.81557 -0.81065 -0.74392 -0.73409 -0.71391 -0.66554 -0.66029 -0.65926 -0.65669 -0.64028 -0.60867 -0.54867 -0.54501 -0.54085 -0.52965 -0.52270 -0.50796 -0.49493 -0.48401 -0.48244 -0.43266 -0.42341 -0.42147 -0.40474 -0.40119 -0.39719 -0.38553 -0.38341 -0.37867 -0.37644 -0.37497 -0.36580 -0.35722 -0.34785 -0.33830 -0.32516 -0.32351 -0.32343 -0.32071 -0.31733 -0.31052 -0.29726 -0.29384 -0.29138 -0.29005 -0.28864 -0.28823 -0.28514 -0.26984 -0.26838 -0.26670 -0.26018 -0.25702 -0.25070 -0.24874 -0.24647 -0.15686 -0.15394 0.06811 0.08806 0.08868 0.09054 0.09503 0.09775 0.10189 0.10809 0.11087 0.11348 0.11653 0.11743 0.12070 0.12222 0.12709 0.13114 0.14255 0.14575 0.14945 0.15130 0.15467 0.15933 0.16153 0.16877 0.16930 0.17859 0.18439 0.18614 0.18820 0.19178 0.19299 0.19535 0.20095 0.20230 0.20523 0.20583 0.20773 0.20854 0.20891 0.21349 0.21392 0.21988 0.22410 0.22641 0.22760 0.23024 0.23119 0.23219 0.24206 0.24460 0.25201 0.25918 0.26480 0.26572 0.27524 0.29286 0.29831 0.30071 0.30314 0.30440 0.31158 0.31570 0.32296 0.32414 0.32820 0.33076 0.34213 0.34904 0.36188 0.36472 0.36704 0.37583 0.37996 0.38118 0.38477 0.38906 0.39611 0.40578 0.40696 0.41526 0.43108 0.43598 0.44415 0.45589 0.45651 0.46924 0.47193 0.48050 0.48265 0.48505 0.48621 0.49164 0.49810 0.51169 0.51219 0.52965 0.53061 0.53856 0.54817 0.56925 0.57105 0.62965 0.64610 0.66173 0.68261 0.68620 0.69572 0.70603 0.72720 0.72943 0.77084 0.78444 0.81176 0.82514 0.83839 0.84125 0.86272 0.87377 0.90382 0.93365 0.94570 0.94948 0.96563 0.96671 0.96904 0.97307 0.97532 0.99027 1.00862 1.01200 1.01779 1.02190 1.03060 1.06075 1.06222 1.08342 1.08427 1.08941 1.11677 1.11780 1.11969 1.13236 1.13380 1.13667 1.13985 1.16184 1.16686 1.17774 1.18522 1.19293 1.19396 1.19775 1.23079 1.23304 1.25324 1.25512 1.25852 1.28194 1.29182 1.32731 1.33989 1.40095 1.41137 1.45046 1.45832 1.47474 1.47569 1.49179 1.64020 1.72750 22.45798 22.48222 22.51891 22.58914 22.60767 22.61060 22.61283 22.62107 22.63314 22.67237 22.67370 22.68089 22.68166 22.68628 22.69650 22.70115 22.70285 22.71611 31.58021 31.61133 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 N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.347820 -0.348483 -0.038560 -0.037114 -0.420393 -0.465191 -0.464783 -0.420783 0.005276 0.006174 -0.460128 -0.417668 -0.417418 -0.460472 -0.394473 -0.396940 -0.396949 -0.394548 -0.385555 -0.385466 0.193067 0.192068 0.202775 0.181805 0.176278 0.221119 0.220968 0.176496 0.181887 0.202686 0.169063 0.168573 0.225350 0.225333 0.210133 0.180609 0.194674 0.207005 0.207003 0.194369 0.180759 0.210040 0.197278 0.191089 0.188912 0.196588 0.196629 0.188916 0.191122 0.197306 0.195151 0.190544 0.195148 0.190553 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 N N C C C C C C C C C C C C C C C C C C -0.122470 -0.123151 0.154507 0.154953 -0.035812 -0.067794 -0.067319 -0.036209 0.174339 0.174747 -0.069386 -0.015989 -0.016046 -0.069674 -0.006106 -0.011440 -0.011405 -0.006120 0.000140 0.000235 0.00000 -3.66623073e-03 3.20018587e-03 1.19865775e-03 2.64068018e+02 -5.72675032e-01 1.81367035e+02 -4.33200603e+00 -5.79267177e-01 1.66225615e+02 -30.5783 -21.6562 -10.7755 -5.4125 -0.0010 0.0007 0.0013 20.0859 29.6341 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -22.0767 14.0730 29.5784 34.7950 55.7170 79.3894 128.6946 138.3198 140.9668 203.4688 209.5981 217.1396 218.2939 236.3193 270.4716 309.0117 312.8507 324.8108 333.3328 394.6522 407.3783 411.6580 428.0287 438.9806 439.9941 452.0719 464.6970 471.8576 513.6489 523.5574 556.2647 621.0391 652.4159 657.6977 773.6227 778.8067 779.2079 782.5443 786.8758 797.1613 842.5388 843.7107 863.7226 875.5948 875.8885 893.8500 894.7447 899.3174 916.3651 918.7051 940.7468 961.1235 965.1528 973.8606 1026.3679 1038.6132 1045.3203 1047.8248 1048.9967 1049.9024 1055.6280 1057.4310 1071.2045 1092.9626 1098.8846 1109.6408 1110.7844 1125.0790 1136.3291 1140.7276 1146.1945 1146.2447 1150.0884 1175.1250 1201.6012 1207.9990 1235.4043 1236.9577 1237.5949 1239.1078 1249.2512 1251.7991 1256.0924 1256.3438 1284.1574 1288.2760 1295.0705 1297.1382 1306.9523 1308.3489 1308.7467 1311.1968 1326.2795 1329.2198 1332.5909 1333.0883 1336.4306 1340.3693 1340.9783 1341.3468 1341.5519 1344.3503 1354.8617 1359.5783 1362.8060 1366.4407 1456.8433 1457.1065 1458.4064 1458.9918 1461.8988 1462.4194 1463.1193 1463.6029 1464.6700 1467.8134 1470.3463 1470.5609 1470.8326 1471.8761 1478.4667 1478.5476 2835.2452 2835.5524 2944.9740 2948.1246 2951.6144 2952.8889 2958.5118 2958.9179 2962.6977 2962.9237 2966.9613 2967.1061 2967.9202 2968.0383 2973.7970 2973.9597 2980.1019 2980.4447 3016.9959 3017.2703 3024.5221 3024.7743 3026.9837 3027.2128 3028.0017 3028.3030 3034.4510 3034.5308 3041.1973 3042.4846 3043.8002 3044.0239 3398.9797 3399.0156 3.3984 2.8191 3.4414 3.4853 3.3721 3.7974 3.2091 3.0041 3.0520 3.4091 1.8454 1.7750 1.8314 2.5805 3.0812 3.3341 2.0262 1.9044 2.2341 1.9826 2.9420 2.4472 2.3166 2.6016 2.6873 2.6537 2.0148 1.7753 3.5158 1.8850 1.9394 1.8113 1.8138 1.9794 1.8394 1.9437 1.8243 1.6384 1.7967 1.8746 2.1073 2.0910 2.1738 1.6956 1.6925 1.5621 1.5318 1.3792 1.8346 1.8920 1.9247 2.5012 1.9826 2.4197 3.0600 1.6729 1.8103 1.2842 1.5842 1.3106 1.1017 1.5798 1.5447 1.7790 2.6640 2.2951 2.3663 1.9812 3.3430 3.9708 2.4759 2.4444 2.0595 1.3856 1.7502 1.3460 1.3787 1.3032 1.3423 1.4044 1.2583 1.2600 1.2573 1.2514 1.1902 1.2704 1.3046 1.2282 1.3235 1.2555 1.2999 1.2876 1.3869 1.4229 1.3632 1.3662 1.5279 1.5243 1.4471 1.4520 1.4830 1.4589 1.5635 1.5537 1.5091 1.4873 1.1022 1.1203 1.1059 1.1189 1.0982 1.0960 1.0886 1.0904 1.0968 1.1947 1.0956 1.0946 1.1388 1.0968 1.0966 1.0964 1.0794 1.0795 1.0683 1.0674 1.0645 1.0630 1.0596 1.0595 1.0630 1.0630 1.0601 1.0603 1.0661 1.0660 1.0660 1.0660 1.0741 1.0764 1.0990 1.0990 1.0977 1.0977 1.0957 1.0961 1.0984 1.0981 1.1025 1.1026 1.0949 1.0977 1.1031 1.1030 1.0734 1.0733 0.0010 0.0003 0.0018 0.0025 0.0062 0.0141 0.0313 0.0339 0.0357 0.0832 0.0478 0.0493 0.0514 0.0849 0.1328 0.1876 0.1168 0.1184 0.1463 0.1819 0.2877 0.2443 0.2501 0.2954 0.3065 0.3195 0.2563 0.2329 0.5465 0.3044 0.3536 0.4116 0.4549 0.5045 0.6486 0.6946 0.6526 0.5911 0.6554 0.7019 0.8814 0.8770 0.9555 0.7659 0.7650 0.7353 0.7225 0.6572 0.9077 0.9409 1.0036 1.3613 1.0881 1.3521 1.8992 1.0632 1.1655 0.8307 1.0271 0.8512 0.7233 1.0408 1.0444 1.2521 1.8954 1.6650 1.7202 1.4776 2.5433 3.0443 1.9165 1.8922 1.6050 1.1273 1.4889 1.1572 1.2397 1.1748 1.2114 1.2705 1.1570 1.1633 1.1688 1.1638 1.1564 1.2423 1.2892 1.2176 1.3320 1.2662 1.3118 1.3043 1.4373 1.4812 1.4263 1.4305 1.6078 1.6135 1.5332 1.5392 1.5725 1.5535 1.6910 1.6921 1.6513 1.6361 1.3783 1.4014 1.3859 1.4033 1.3828 1.3810 1.3730 1.3763 1.3863 1.5165 1.3955 1.3947 1.4515 1.4000 1.4123 1.4121 5.1125 5.1138 5.4591 5.4658 5.4641 5.4613 5.4642 5.4652 5.4974 5.4983 5.4980 5.4996 5.5331 5.5326 5.5541 5.5549 5.6205 5.6335 5.8938 5.8950 5.9162 5.9171 5.9150 5.9181 5.9336 5.9334 5.9810 5.9819 5.9664 5.9870 6.0213 6.0219 7.3062 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