Gaussian 09 GINC-KIMIK2072 CBGUSER 000066415 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 344.25399999999973 0 1 AuxInfo=1/0/N:18,20,24,17,22,16,13,23,14,21,25,19,11,10,9,15,12,8,3,2,5,6,7,4,1/E:(22,23)/CRV:3.3,5.3,8.3,10.3,11.3,12.3,22.1,23.1/rA:49SOOOOO1O1CCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s1;;s8;s9;s10;s2s8;s8;s9;s3s12s14;s11s13;s10;s8;s11;s17;s19s20;s19;s21;s22;s4s23s24;s9;s10;s11;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s18;s18;s20;s20;s2;s3;s22;s23;s24;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12571.inp" -scrdir="/scratch/" chk=000066415.chk nprocshared=4 mem=3GB #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 000066415 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 32 16 16 16 16 16 16 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 3 3 4 5 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 17 18 18 18 19 19 20 20 20 21 22 22 23 23 24 24 4 5 6 7 12 44 15 45 25 49 9 12 13 18 10 14 26 11 17 27 16 19 28 15 29 16 30 31 15 32 33 34 35 36 20 37 38 39 40 41 21 22 21 42 43 23 24 46 25 47 25 48 1.6447 1.6324 1.4513 1.4515 1.4167 0.9725 1.4216 0.9725 1.3603 0.986 1.5432 1.5415 1.5337 1.5493 1.5289 1.5294 1.1032 1.5589 1.5301 1.0977 1.5523 1.5265 1.1012 1.5443 1.0976 1.5408 1.0979 1.0966 1.5422 1.0958 1.0948 1.0949 1.0967 1.0962 1.5258 1.0956 1.0977 1.0931 1.0944 1.0963 1.4124 1.4063 1.5091 1.0976 1.0968 1.4061 1.3966 1.0858 1.3917 1.0883 1.3887 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 12 15 1 1 9 9 9 12 12 13 8 8 8 10 10 14 9 9 9 11 11 17 10 10 10 16 16 19 2 2 2 8 8 15 8 8 8 16 16 30 9 9 9 15 15 32 3 3 3 12 12 14 11 11 11 13 13 35 10 10 10 20 20 37 8 8 8 39 39 40 11 11 21 17 17 17 21 21 42 19 19 20 19 19 24 21 21 25 22 22 25 4 4 23 1 1 1 1 1 1 2 3 4 5 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 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 5 6 7 6 7 7 44 45 25 49 12 13 18 13 18 18 10 14 26 14 26 26 11 17 27 17 27 27 16 19 28 19 28 28 8 15 29 15 29 29 16 30 31 30 31 31 15 32 33 32 33 33 12 14 34 14 34 34 13 35 36 35 36 36 20 37 38 37 38 38 39 40 41 40 41 41 21 22 22 21 42 43 42 43 43 20 23 23 24 46 46 25 47 47 25 48 48 23 24 24 103.821 108.9784 107.6858 107.9046 107.3595 119.9311 107.4585 108.0836 119.0075 115.2703 99.0146 108.0566 114.8606 114.7327 110.5815 109.3992 112.1995 103.6626 108.5202 119.2979 106.7729 105.8835 108.7126 112.575 109.4768 108.9284 109.6081 107.5063 111.2703 111.2212 107.5387 115.0756 106.21 104.9198 113.4606 110.5297 107.2221 103.9132 110.8417 110.9232 111.85 109.9254 110.6958 108.2934 109.6396 106.2533 103.8567 110.3628 111.839 110.1032 112.645 108.0191 109.0429 110.6942 107.4004 106.1712 112.4886 111.0635 113.5819 109.7578 110.1958 109.9357 106.951 106.1221 109.8566 111.2918 110.0468 108.7844 109.9039 106.9036 112.7451 112.5152 110.5295 106.9177 106.7615 107.0225 120.4883 121.1893 118.191 114.0663 108.9523 108.6037 107.7957 109.7946 107.4231 122.3538 119.8795 117.7239 121.2909 121.1988 117.5084 120.8378 119.7243 119.4375 120.0995 119.4819 120.4176 120.1588 120.1807 119.66 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 7 4 6 7 44 44 44 45 45 45 1 1 12 12 12 13 13 13 18 18 18 9 9 9 13 13 13 18 18 18 9 9 9 12 12 12 18 18 18 9 9 9 12 12 12 13 13 13 8 8 8 14 14 14 26 26 26 8 8 8 10 10 10 26 26 26 9 9 9 17 17 17 27 27 27 9 9 9 11 11 11 27 27 27 10 10 10 19 19 19 28 28 28 10 10 16 16 28 28 2 2 2 8 8 8 29 29 29 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 10 10 10 37 37 37 38 38 38 11 11 22 22 11 11 21 21 17 17 42 42 43 43 19 19 20 20 19 19 46 46 21 21 47 47 22 22 48 48 1 1 1 1 1 1 2 2 2 3 3 3 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 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 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 4 4 4 5 5 5 12 12 12 15 15 15 25 25 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 49 49 49 8 15 29 12 14 34 23 24 10 14 26 10 14 26 10 14 26 2 15 29 2 15 29 2 15 29 16 30 31 16 30 31 16 30 31 39 40 41 39 40 41 39 40 41 11 17 27 11 17 27 11 17 27 15 32 33 15 32 33 15 32 33 16 19 28 16 19 28 16 19 28 20 37 38 20 37 38 20 37 38 13 35 36 13 35 36 13 35 36 21 22 21 22 21 22 3 14 34 3 14 34 3 14 34 11 35 36 11 35 36 11 35 36 3 12 34 3 12 34 3 12 34 21 42 43 21 42 43 21 42 43 20 23 20 23 24 46 24 46 19 23 19 23 19 23 25 47 25 47 25 48 25 48 4 24 4 24 4 23 4 23 -174.7935 -59.9965 71.5689 -46.7041 -162.2627 67.1676 174.8766 58.6183 -62.4001 -62.0086 54.4365 175.8358 90.2476 -89.9988 177.7849 47.7602 -64.4784 -62.3948 167.5806 55.3419 60.0231 -70.0016 177.7598 -162.6556 -42.5655 76.6422 82.5977 -157.3122 -38.1045 -41.7073 78.3828 -162.4095 55.8405 -64.4953 178.4276 165.2077 44.8719 -72.2051 -69.8641 169.8001 52.723 -60.9306 60.0906 179.6694 -171.9359 -50.9147 68.6641 60.7604 -178.2184 -58.6396 61.3453 -177.8751 -58.3649 -177.2204 -56.4409 63.0693 -57.4257 63.3538 -177.1359 -34.3613 83.6189 -156.1022 -159.9715 -41.9914 78.2876 79.7828 -162.237 -41.9581 -53.5613 176.7185 62.3641 -176.5619 53.7179 -60.6366 66.0671 -63.6531 -178.0075 174.2127 53.6696 -64.6504 -65.1315 174.3254 56.0054 53.5646 -66.9785 174.7016 50.2569 -73.2541 170.2259 177.919 54.408 -62.1121 -66.4828 170.0062 53.4861 -23.8139 160.4278 -151.5007 32.741 92.1632 -83.5951 -96.1033 144.6001 22.9282 141.8417 22.5451 -99.1268 22.6898 -96.6069 141.7213 -51.9455 71.4684 -173.7379 69.3386 -167.2476 -52.4539 -175.1325 -51.7187 63.075 -111.0507 7.1584 129.737 130.7897 -111.0012 11.5773 10.1517 128.3607 -109.0607 44.8412 -75.6411 167.6388 166.8888 46.4065 -70.3136 -76.3815 163.1362 46.4161 4.1142 -178.3225 179.9974 -2.4393 177.9156 -1.5766 2.0626 -177.4296 -14.5708 167.8161 106.5558 -71.0573 -136.7167 45.6702 1.4455 -178.7841 179.1202 -1.1095 -0.6396 179.7262 178.8707 -0.7635 179.7735 0.0187 0.0026 -179.7523 179.8166 -0.4286 -0.5527 179.2021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 294 294 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 49 49 49 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= 20503 NPrTT= 102974 LenC2= 16722 LenP2D= 52206. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 3.63D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.00211 0.00284 0.00449 0.00463 0.00563 0.00649 0.00812 0.00942 0.01068 0.01218 0.01394 0.01512 0.01532 0.01661 0.02069 0.02085 0.02099 0.02180 0.02194 0.02215 0.02257 0.02396 0.02452 0.03017 0.03254 0.03395 0.03584 0.03691 0.03920 0.04081 0.04398 0.04481 0.04554 0.04775 0.04919 0.04992 0.05085 0.05222 0.05247 0.05383 0.05410 0.05550 0.05575 0.05637 0.05717 0.05909 0.05949 0.06057 0.06556 0.06996 0.07373 0.07906 0.08002 0.08127 0.08185 0.08376 0.08750 0.09567 0.10578 0.11185 0.11559 0.11686 0.12926 0.13777 0.13936 0.14768 0.15292 0.15607 0.15882 0.15988 0.16006 0.16020 0.16024 0.16056 0.16120 0.16302 0.16356 0.16746 0.18422 0.18624 0.18742 0.19396 0.20324 0.21022 0.21775 0.22435 0.23115 0.24117 0.24568 0.25070 0.25166 0.26330 0.26550 0.27238 0.27447 0.27819 0.28031 0.28345 0.28619 0.29035 0.29099 0.29318 0.30111 0.30515 0.31043 0.33353 0.33574 0.33930 0.33947 0.33962 0.33989 0.34005 0.34041 0.34078 0.34105 0.34116 0.34158 0.34171 0.34238 0.34280 0.34423 0.34528 0.34782 0.35067 0.35293 0.35454 0.39599 0.41176 0.41554 0.43115 0.44138 0.45403 0.46971 0.47143 0.49533 0.50635 0.52860 0.52919 0.59266 0.94558 RFO step: Lambda=-4.36045350D-08. 1 2 0.00069015 0.00000052 0.00000034 0.00000000 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 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 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 4.05224 3.47248 3.04859 3.05856 2.75586 1.87237 2.78265 1.87433 2.56888 1.89692 2.95753 2.92766 2.91971 2.93314 2.90667 2.93657 2.10891 2.95501 2.91488 2.09983 2.94886 2.89507 2.11233 2.94573 2.11361 2.93537 2.09900 2.09031 2.96020 2.08943 2.08865 2.08378 2.09167 2.08980 2.91241 2.08997 2.09682 2.08393 2.08740 2.08447 2.71898 2.69833 2.88515 2.09723 2.09056 2.65622 2.64484 2.06616 2.69977 2.07192 2.70596 2.06799 1.50508 2.10997 1.89221 1.86179 1.92758 2.07570 1.89186 1.89878 2.05554 1.80773 1.72558 1.89060 1.98622 2.01675 1.90980 1.92891 1.95789 1.82262 1.85184 2.09335 1.85357 1.87033 1.88551 1.98620 1.90291 1.90854 1.89994 1.87936 1.96219 1.95394 1.83903 1.99334 1.85207 1.84928 1.96303 1.98594 1.91464 1.81922 1.89516 1.88092 1.94660 1.90351 1.93000 1.90429 1.91261 1.86484 1.82146 1.94433 1.97167 1.92915 1.93451 1.86408 1.96043 2.01681 1.79286 1.83948 1.90661 1.94827 1.96949 1.90567 1.92087 1.92680 1.88169 1.85585 1.92026 1.92829 1.91007 1.91001 1.92644 1.86820 1.95522 1.96315 1.90172 1.87515 1.89090 1.87476 2.10936 2.10145 2.07178 1.97792 1.89896 1.93335 1.88889 1.90929 1.85051 2.12723 2.08195 2.07382 2.13074 2.08238 2.07007 2.12031 2.10610 2.05663 2.07968 2.12525 2.07825 2.09435 2.10685 2.08138 2.75116 -1.66106 0.82599 -0.19482 -2.30943 1.69468 3.00478 0.94116 -1.16722 -1.15310 0.95804 3.08364 1.78385 -1.39560 3.08779 0.79429 -1.17867 -1.08764 2.90205 0.92909 1.06508 -1.22841 3.08182 -2.93902 -0.77959 1.22185 1.33189 -2.79186 -0.79042 -0.85828 1.30115 -2.98059 0.97765 -1.12677 3.11066 2.89359 0.78916 -1.25659 -1.20927 2.96949 0.92374 -1.27352 0.84092 2.91770 3.09811 -1.07064 1.00614 0.85820 2.97264 -1.23377 1.05946 -3.10086 -1.00272 -3.07616 -0.95329 1.14484 -0.95622 1.16665 -3.01841 -0.50632 1.57567 -2.60924 -2.71813 -0.63614 1.46214 1.45341 -2.74779 -0.64951 -0.94508 3.06674 1.06452 -3.11528 0.89654 -1.10568 1.11901 -1.15236 3.12860 3.03226 0.92141 -1.13139 -1.14089 3.03145 0.97865 0.92091 -1.18993 3.04045 0.89366 -1.25594 2.99637 -3.13849 0.99510 -1.03578 -1.10802 3.02557 0.99468 -0.36564 2.81334 -2.62082 0.55816 1.63029 -1.47392 -1.44142 2.63154 0.53598 2.69724 0.48701 -1.60855 0.68575 -1.52448 2.66315 -0.91038 1.22743 -3.03535 1.19359 -2.95179 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0.00004 0.00001 -0.00015 -0.00016 -0.00012 -0.00015 -0.00016 -0.00013 -0.00011 -0.00013 -0.00009 -0.00014 -0.00015 -0.00012 -0.00009 -0.00010 -0.00007 -0.00017 -0.00018 -0.00015 0.00002 0.00010 0.00010 -0.00004 0.00005 0.00004 0.00004 0.00012 0.00012 0.00011 0.00016 0.00014 0.00011 0.00015 0.00014 0.00010 0.00014 0.00013 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00003 -0.00002 -0.00005 -0.00006 -0.00006 -0.00002 -0.00003 -0.00003 -0.00011 -0.00021 -0.00012 -0.00021 -0.00013 -0.00023 -0.00011 -0.00016 -0.00009 -0.00001 -0.00006 0.00000 0.00000 -0.00005 0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00003 0.00002 0.00003 0.00006 -0.00009 0.00002 -0.00016 -0.00018 -0.00007 -0.00024 -0.00020 -0.00009 -0.00026 -0.00021 -0.00023 -0.00023 -0.00018 -0.00021 -0.00020 -0.00022 -0.00024 -0.00024 -0.00010 -0.00011 0.00000 -0.00002 0.00004 0.00001 -0.00005 -0.00008 0.00027 0.00028 0.00030 0.00031 0.00028 0.00030 0.00010 0.00004 0.00008 0.00002 0.00004 -0.00005 0.00007 -0.00002 -0.00012 -0.00011 -0.00006 -0.00005 0.00005 0.00004 0.00013 0.00013 4.05219 3.47203 3.04856 3.05868 2.75585 1.87237 2.78257 1.87434 2.56878 1.89686 2.95746 2.92769 2.91968 2.93320 2.90671 2.93663 2.10893 2.95502 2.91486 2.09983 2.94887 2.89506 2.11234 2.94579 2.11365 2.93538 2.09901 2.09031 2.96021 2.08942 2.08867 2.08380 2.09168 2.08982 2.91244 2.08998 2.09684 2.08394 2.08739 2.08446 2.71901 2.69834 2.88518 2.09724 2.09057 2.65620 2.64482 2.06617 2.69982 2.07193 2.70604 2.06800 1.50522 2.11043 1.89172 1.86155 1.92759 2.07581 1.89193 1.89884 2.05541 1.80805 1.72562 1.89066 1.98618 2.01675 1.90975 1.92891 1.95792 1.82264 1.85186 2.09334 1.85354 1.87030 1.88551 1.98622 1.90290 1.90852 1.89993 1.87939 1.96224 1.95392 1.83900 1.99330 1.85209 1.84932 1.96295 1.98596 1.91472 1.81922 1.89515 1.88091 1.94656 1.90352 1.92999 1.90431 1.91260 1.86486 1.82145 1.94438 1.97160 1.92920 1.93448 1.86409 1.96051 2.01680 1.79291 1.83949 1.90646 1.94827 1.96948 1.90567 1.92083 1.92681 1.88170 1.85586 1.92030 1.92830 1.91007 1.91000 1.92643 1.86818 1.95517 1.96311 1.90171 1.87519 1.89091 1.87481 2.10936 2.10146 2.07178 1.97794 1.89897 1.93334 1.88889 1.90927 1.85050 2.12724 2.08195 2.07381 2.13075 2.08236 2.07007 2.12034 2.10610 2.05659 2.07970 2.12528 2.07821 2.09436 2.10690 2.08132 2.74952 -1.66284 0.82433 -0.19542 -2.31053 1.69362 3.00573 0.94216 -1.16628 -1.15277 0.95844 3.08408 1.78490 -1.39455 3.08777 0.79425 -1.17869 -1.08761 2.90205 0.92911 1.06511 -1.22841 3.08184 -2.93894 -0.77953 1.22189 1.33188 -2.79189 -0.79047 -0.85824 1.30117 -2.98059 0.97769 -1.12675 3.11065 2.89371 0.78927 -1.25651 -1.20921 2.96954 0.92375 -1.27367 0.84076 2.91757 3.09796 -1.07080 1.00602 0.85808 2.97251 -1.23386 1.05932 -3.10101 -1.00284 -3.07625 -0.95339 1.14477 -0.95639 1.16647 -3.01855 -0.50630 1.57577 -2.60914 -2.71817 -0.63610 1.46218 1.45344 -2.74767 -0.64939 -0.94497 3.06690 1.06466 -3.11517 0.89669 -1.10554 1.11910 -1.15222 3.12873 3.03227 0.92140 -1.13138 -1.14089 3.03143 0.97865 0.92091 -1.18996 3.04045 0.89365 -1.25596 2.99634 -3.13854 0.99504 -1.03584 -1.10804 3.02553 0.99465 -0.36575 2.81313 -2.62093 0.55794 1.63015 -1.47415 -1.44152 2.63138 0.53590 2.69722 0.48694 -1.60855 0.68575 -1.52453 2.66317 -0.91039 1.22742 -3.03533 1.19358 -2.95179 -0.93136 -3.05334 -0.91553 1.10490 -2.16084 0.01458 2.08227 2.03002 -2.07775 -0.01005 -0.03335 2.14207 -2.07342 0.81593 -1.28614 2.96947 2.93774 0.83567 -1.19191 -1.29382 2.88730 0.85972 0.05465 -3.10829 -3.12360 -0.00336 3.10351 -0.04141 -0.00159 3.13668 -0.27996 2.88289 1.82782 -1.29251 -2.44666 0.71619 0.02313 -3.13747 -3.13916 -0.01658 -0.01278 3.12982 3.13212 -0.00847 3.06677 -0.03751 -0.05633 3.12257 -3.07228 0.03173 0.06834 -3.11084 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000008 0.004687 0.000690 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.341510e-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 1 1 1 1 2 2 3 3 4 5 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 17 18 18 18 19 19 20 20 20 21 22 22 23 23 24 24 4 5 6 7 12 44 15 45 25 49 9 12 13 18 10 14 26 11 17 27 16 19 28 15 29 16 30 31 15 32 33 34 35 36 20 37 38 39 40 41 21 22 21 42 43 23 24 46 25 47 25 48 2.1444 1.8376 1.6132 1.6185 1.4583 0.9908 1.4725 0.9919 1.3594 1.0038 1.5651 1.5493 1.545 1.5522 1.5381 1.554 1.116 1.5637 1.5425 1.1112 1.5605 1.532 1.1178 1.5588 1.1185 1.5533 1.1107 1.1061 1.5665 1.1057 1.1053 1.1027 1.1069 1.1059 1.5412 1.106 1.1096 1.1028 1.1046 1.1031 1.4388 1.4279 1.5268 1.1098 1.1063 1.4056 1.3996 1.0934 1.4287 1.0964 1.4319 1.0943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 6 12 15 1 1 9 9 9 12 12 13 8 8 8 10 10 14 9 9 9 11 11 17 10 10 10 16 16 19 2 2 2 8 8 15 8 8 8 16 16 30 9 9 9 15 15 32 3 3 3 12 12 14 11 11 11 13 13 35 10 10 10 20 20 37 8 8 8 39 39 40 11 11 21 17 17 17 21 21 42 19 19 20 19 19 24 21 21 25 22 22 25 4 4 23 1 1 1 1 1 1 2 3 4 5 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 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 5 6 7 6 7 7 44 45 25 49 12 13 18 13 18 18 10 14 26 14 26 26 11 17 27 17 27 27 16 19 28 19 28 28 8 15 29 15 29 29 16 30 31 30 31 31 15 32 33 32 33 33 12 14 34 14 34 34 13 35 36 35 36 36 20 37 38 37 38 38 39 40 41 40 41 41 21 22 22 21 42 43 42 43 43 20 23 23 24 46 46 25 47 47 25 48 48 23 24 24 86.235 120.8922 108.4155 106.6728 110.4423 118.9288 108.3958 108.7924 117.7736 103.5755 98.8684 108.3236 113.8021 115.5512 109.4234 110.5186 112.1786 104.4287 106.1026 119.9401 106.2017 107.1623 108.0317 113.801 109.0289 109.3515 108.8585 107.6797 112.4252 111.9528 105.3686 114.2101 106.1158 105.956 112.4733 113.7861 109.7009 104.2339 108.5849 107.7687 111.5319 109.0628 110.5807 109.1076 109.5843 106.8477 104.3618 111.4021 112.9684 110.5321 110.8394 106.804 112.3243 115.5545 102.7232 105.3947 109.2405 111.6274 112.8434 109.1868 110.0576 110.3974 107.8129 106.3325 110.0229 110.4829 109.4391 109.4355 110.3771 107.0398 112.0256 112.4803 108.9607 107.438 108.3404 107.4157 120.8574 120.4044 118.7044 113.3266 108.8023 110.7727 108.2252 109.3942 106.0261 121.8812 119.2868 118.821 122.0824 119.3113 118.606 121.4846 120.6707 117.8362 119.1569 121.768 119.075 119.9974 120.7134 119.2542 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 7 4 6 7 44 44 44 45 45 45 1 1 12 12 12 13 13 13 18 18 18 9 9 9 13 13 13 18 18 18 9 9 9 12 12 12 18 18 18 9 9 9 12 12 12 13 13 13 8 8 8 14 14 14 26 26 26 8 8 8 10 10 10 26 26 26 9 9 9 17 17 17 27 27 27 9 9 9 11 11 11 27 27 27 10 10 10 19 19 19 28 28 28 10 10 16 16 28 28 2 2 2 8 8 8 29 29 29 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 10 10 10 37 37 37 38 38 38 11 11 22 22 11 11 21 21 17 17 42 42 43 43 19 19 20 20 19 19 46 46 21 21 47 47 22 22 48 1 1 1 1 1 1 2 2 2 3 3 3 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 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 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 4 4 4 5 5 5 12 12 12 15 15 15 25 25 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 25 25 49 49 49 8 15 29 12 14 34 23 24 10 14 26 10 14 26 10 14 26 2 15 29 2 15 29 2 15 29 16 30 31 16 30 31 16 30 31 39 40 41 39 40 41 39 40 41 11 17 27 11 17 27 11 17 27 15 32 33 15 32 33 15 32 33 16 19 28 16 19 28 16 19 28 20 37 38 20 37 38 20 37 38 13 35 36 13 35 36 13 35 36 21 22 21 22 21 22 3 14 34 3 14 34 3 14 34 11 35 36 11 35 36 11 35 36 3 12 34 3 12 34 3 12 34 21 42 43 21 42 43 21 42 43 20 23 20 23 24 46 24 46 19 23 19 23 19 23 25 47 25 47 25 48 25 48 4 24 4 24 4 23 4 157.6296 -95.1716 47.3256 -11.1623 -132.3208 97.0982 172.1612 53.9243 -66.8769 -66.068 54.8915 176.6794 102.2069 -79.962 176.9172 45.5095 -67.5326 -62.3173 166.275 53.2329 61.0248 -70.3829 176.575 -168.3936 -44.6672 70.0068 76.3118 -159.9618 -45.2877 -49.1759 74.5505 -170.7754 56.0152 -64.5594 178.2275 165.7903 45.2157 -71.9974 -69.2861 170.1393 52.9262 -72.9674 48.181 167.1718 177.5086 -61.3429 57.6478 49.171 170.3195 -70.6898 60.7025 -177.666 -57.4519 -176.2511 -54.6196 65.5945 -54.7875 66.8439 -172.9419 -29.0098 90.2792 -149.4982 -155.7372 -36.4482 83.7744 83.2741 -157.4369 -37.2143 -54.1491 175.7112 60.9923 -178.4921 51.3682 -63.3508 64.1144 -66.0253 179.2558 173.7358 52.793 -64.8236 -65.3682 173.689 56.0723 52.7645 -68.1782 174.2051 51.203 -71.9599 171.6791 -179.822 57.0151 -59.3459 -63.4849 173.3522 56.9912 -20.9496 161.1923 -150.1618 31.9801 93.4085 -84.4495 -82.5871 150.7762 30.7096 154.5402 27.9035 -92.1631 39.2904 -87.3463 152.5871 -52.1608 70.3267 -173.9129 68.3876 -169.1249 -53.3646 -174.9449 -52.4574 63.303 -123.8018 0.8343 119.3142 116.3219 -119.0421 -0.5621 -1.8995 122.7366 -118.7835 46.761 -73.6774 170.1509 168.3304 47.8921 -68.2796 -74.1178 165.4439 49.2722 3.1369 -178.0856 -178.9693 -0.1918 177.8157 -2.3732 -0.0879 179.7232 -16.0556 165.1614 104.7094 -74.0735 -140.1994 41.0176 1.3194 -179.7663 -179.8655 -0.9511 -0.7345 179.3285 179.4531 -0.4839 175.7196 -2.1431 -3.2244 178.9129 -176.031 1.816 3.9077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 344.25399999999973 AuxInfo=1/0/N:18,20,24,17,22,16,13,23,14,21,25,19,11,10,9,15,12,8,3,2,5,6,7,4,1/E:(22,23)/CRV:3.3,5.3,8.3,10.3,11.3,12.3,22.1,23.1/rA:49SOOOOO1O1CCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s1;;s8;s9;s10;s2s8;s8;s9;s3s12s14;s11s13;s10;s8;s11;s17;s19s20;s19;s21;s22;s4s23s24;s9;s10;s11;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s18;s18;s20;s20;s2;s3;s22;s23;s24;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.634535 0.000000 12.077094 3.196879 0.000000 1.644742 10.977485 11.203226 0.000000 1.632413 13.223552 13.540005 2.579289 0.000000 1.451291 11.341298 11.645935 2.522693 2.495535 0.000000 1.451504 11.524050 12.341410 2.502514 2.487080 2.513020 0.000000 9.255830 2.474292 3.586840 8.537710 10.821365 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5.314533 7.254160 7.454725 3.427437 0.000000 5.698738 7.303434 8.598254 4.569392 6.673253 6.936377 5.143339 5.167837 5.178748 4.243864 2.763502 6.553037 4.081255 6.688767 7.441882 2.634631 4.977689 5.588902 2.182415 4.769707 3.457279 1.093367 3.905709 2.149333 3.428395 5.198623 4.480309 3.092869 6.576953 4.339388 4.492401 6.965897 7.224827 8.026340 2.809563 2.032470 6.038514 5.061063 4.901954 6.434059 6.120664 5.293024 5.520904 8.221736 8.385264 0.000000 4.003196 9.878903 9.780853 2.629173 5.043336 4.282611 4.935918 7.386411 6.441840 4.936342 4.759963 8.723030 7.296416 7.286818 8.717285 5.986875 4.216614 7.529573 3.457332 2.729638 2.179477 3.908319 1.096411 3.448833 2.169333 6.700095 4.907029 5.168596 8.925792 7.645849 8.127791 7.074503 7.394886 9.192325 5.946460 6.275817 4.865269 4.545580 6.791201 7.700745 8.506735 2.932472 2.537221 10.673031 9.594390 5.001621 0.000000 3.621144 9.702188 10.800395 2.667469 4.271574 5.106477 3.190047 7.452943 7.245595 6.005658 4.752227 8.901566 6.523916 8.652498 9.620395 5.008892 6.289703 7.682471 3.472168 5.483369 3.957451 2.183839 3.455026 1.094335 2.184261 7.318125 6.082165 5.087350 8.966885 6.806051 6.934120 8.759561 9.089559 10.159920 4.934121 4.526654 7.332398 6.402803 6.826950 8.392672 8.279056 5.906466 5.932400 10.631668 10.577898 2.499409 4.342069 0.000000 2.291326 13.137429 13.768245 2.273291 1.003806 3.435469 3.252602 10.733745 10.202838 8.755406 7.868104 12.195164 10.058290 11.394519 12.624468 8.523399 8.482141 10.852829 6.355168 7.193525 5.969756 5.561357 4.679550 4.169576 3.555130 10.313302 8.734991 8.165828 12.293303 10.341544 10.588481 11.316202 11.645624 13.130767 8.381284 8.222140 9.350954 8.599580 9.932391 11.340806 11.584757 7.450196 7.132393 14.044885 13.523534 6.221067 4.724588 3.817617 0.000000 0.5913505 0.0693404 0.0665509 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= 283 283 285 285 285 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 20503 NPrTT= 102974 LenC2= 16463 LenP2D= 51120. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 4.11D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 279 282 282 282 282 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1547.05576446958 -1546.63964954266 0.416114926923 -1547.53101641033 -0.891366867672 -1547.72509591732 -0.194079506990 -1547.84377735501 -0.118681437691 -1547.90786123097 -0.064083875963 -1547.91331437612 -0.005453145150 -1547.91378533870 -0.000470962577 -1547.91383602461 -0.000050685910 -1547.91383952800 -0.000003503390 -1547.91429461136 -0.000455083364 -1547.91430141463 -0.000006803266 -1547.91429526253 0.000006152094 -1547.91430346829 -0.000008205755 -1547.91430366475 -0.000000196462 -1547.91430366666 -0.000000001912 -1547.91430366688 -0.000000000219 -1547.91430366688 0.000000000007 -1547.91430366689 -0.000000000012 -1547.91430367 19 1.544027133256e+03 -8.588667997547e+03 3.018183990180e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303228 IEndB= 303228 NGot= 402653184 MDV= 402460539 LenX= 402460539 LenY= 402366462 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. -4.36650841e-01 2.79463349e-01 -1.86781204e+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 16 8 8 8 8 8 8 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 0.018477455 0.014056163 -0.027624681 -0.002285754 -0.028095939 0.016169913 -0.038523393 0.015698276 -0.000982825 0.021135519 0.026172859 -0.079645903 0.062324235 0.031283425 -0.020201344 -0.047540991 0.101592401 0.111050286 -0.003380498 -0.164636716 0.025726045 -0.000701005 -0.012386265 -0.004081374 0.008235176 0.001461372 0.007409170 -0.002832428 0.001456807 -0.011857944 -0.001445179 -0.002343642 0.008028168 0.012968418 0.002904921 0.015911834 0.002063687 -0.000348161 -0.000141504 0.009610663 0.001543936 0.008031561 0.017878150 0.005760107 -0.005774382 0.002768420 -0.000311942 -0.000221453 0.001451106 -0.000887930 0.002351238 -0.001859979 0.002365052 -0.001289996 -0.008143414 -0.003245755 -0.001801934 -0.001110037 0.003392893 -0.002134110 0.003263317 0.003766854 0.002102224 0.000949122 -0.002264773 -0.000938936 -0.002103200 0.009508949 0.001335638 0.001865212 -0.018657806 -0.006246590 -0.042432964 -0.000351414 -0.000250750 -0.000022476 -0.004376577 -0.008683968 0.001976583 -0.002139572 0.007217786 -0.005971082 0.003541568 -0.007489939 0.003779770 0.006758571 -0.013436568 -0.003766206 0.002116453 -0.007731720 -0.001378825 -0.005928648 0.002384870 0.003204775 0.003550139 0.005656275 -0.004072274 0.006393682 -0.000217701 -0.005655506 -0.003265998 0.001474277 0.003035212 -0.000940414 0.006179521 0.004520623 -0.004110445 -0.004265925 -0.004554539 0.004308067 0.003129395 -0.001951238 -0.000304643 -0.007469382 0.007031145 0.000649403 -0.000538100 -0.003563601 0.004369487 0.003572381 -0.004304336 -0.003349594 -0.001222642 0.001023055 0.003313379 0.006890612 0.005324249 0.005434106 -0.000280956 -0.016848178 0.000829513 -0.000179304 0.004032158 0.002258009 -0.014991525 -0.004173291 -0.004481720 -0.000216314 0.002500696 0.004542724 0.001532071 0.004934744 -0.003462450 -0.000462690 0.004266906 -0.003138715 -0.005772798 0.164636716 0.022648421 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1548.01333148525 -1548.01333945947 -0.000007974222 -1548.01333324060 0.000006218872 -1548.01333957217 -0.000006331571 -1548.01333984375 -0.000000271585 -1548.01333983050 0.000000013253 -1548.01333989030 -0.000000059797 -1548.01333989186 -0.000000001563 -1548.01333989190 -0.000000000044 -1548.01333989186 0.000000000043 -1548.01333989 10 1.541427232019e+03 -8.404128912602e+03 2.928034283687e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303228 IEndB= 303228 NGot= 402653184 MDV= 402460539 LenX= 402460539 LenY= 402366462 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.304559 -18.812081 -18.807899 -18.801009 -18.799666 -18.774414 -18.768025 -9.988165 -9.960653 -9.958442 -9.952634 -9.945575 -9.936647 -9.933511 -9.933320 -9.933302 -9.923364 -9.922314 -9.921638 -9.918086 -9.914196 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 0.74123 1.22709 0.98021 1.00403 1.21411 0.51522 1.79573 1.79543 1.79523 0.21030 0.20880 0.20992 0.66795 0.68438 0.66611 0.50361 0.28049 0.39366 1.13232 0.85945 0.94380 0.91474 0.99527 1.16270 1.28754 0.22374 0.43669 0.48902 1.13237 0.85943 0.94790 0.91497 1.12235 1.29664 1.01364 0.40805 0.50615 0.23062 1.13266 0.85901 0.97384 0.91873 1.03145 1.31501 0.97066 0.27505 0.49679 0.42144 1.13266 0.85916 0.96813 0.96457 1.01449 1.33442 0.98587 0.43967 0.57422 0.28810 1.13292 0.85881 0.99178 1.01113 1.14884 1.08004 1.00923 0.46115 0.40858 0.36603 1.13291 0.85883 0.98949 1.00997 1.13688 0.88346 1.22107 0.46105 0.31142 0.47575 1.17436 0.81388 0.71980 0.51595 0.85246 0.86354 0.86134 -0.06752 -0.03779 -0.10060 1.17433 0.81393 0.71475 0.62570 0.86801 0.85603 0.89253 0.03993 0.04129 0.13240 1.17430 0.81397 0.71776 0.60315 0.86799 0.85907 0.89720 0.04763 0.00909 0.12772 1.17431 0.81393 0.71916 0.60985 0.85459 0.87651 0.89221 0.00634 0.08902 0.13654 1.17446 0.81386 0.73589 0.60395 0.85063 0.80102 0.88791 0.10638 0.05874 0.16319 1.17429 0.81411 0.71996 0.66875 0.85379 0.90693 0.89906 0.09716 0.19134 0.19824 1.17428 0.81414 0.71851 0.66433 0.85622 0.89361 0.91631 0.13425 0.17265 0.26805 1.17447 0.81397 0.73797 0.56395 0.78874 0.85213 0.89060 0.08462 0.07930 0.18813 1.17428 0.81415 0.71951 0.64958 0.87268 0.86441 0.92036 0.11668 0.12498 0.22812 1.17426 0.81415 0.71778 0.67148 0.86897 0.88848 0.91070 0.08892 0.14926 0.22381 1.17421 0.81424 0.71957 0.73629 0.92836 0.93056 0.86035 0.23856 0.26799 0.14683 1.17445 0.81367 0.75563 0.51291 0.91729 0.90503 0.72915 -0.06475 -0.15873 0.16515 1.17424 0.81414 0.72058 0.67043 0.87575 0.88626 0.92027 0.12879 0.17231 0.21505 1.17440 0.81379 0.75374 0.43800 0.92262 0.89444 0.76091 -0.15549 -0.11547 0.18873 1.17435 0.81398 0.75127 0.56153 0.92423 0.93215 0.76835 0.00106 0.15207 0.23774 1.17438 0.81390 0.75191 0.59857 0.93034 0.92632 0.75797 0.11415 0.22496 0.22724 1.17441 0.81396 0.75663 0.57375 0.94054 0.91563 0.74510 0.10912 0.11824 0.22221 1.17444 0.81401 0.77363 0.34149 0.79577 0.93780 0.80080 -0.03640 -0.06765 0.17674 0.51594 0.26658 0.51611 0.22880 0.50795 0.27265 0.51430 0.29627 0.51352 0.28989 0.51284 0.24998 0.51399 0.24024 0.51278 0.25996 0.51734 0.21539 0.51380 0.25391 0.51720 0.28525 0.51560 0.25203 0.51368 0.26763 0.51443 0.26674 0.51366 0.26667 0.50696 0.22674 0.51008 0.25444 0.51251 0.24963 0.48473 0.16180 0.49032 0.18667 0.51643 0.24787 0.51059 0.22062 0.50951 0.22640 0.46913 0.13417 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 S O O O O O O 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 1.106506 -0.445290 -0.432122 -0.394635 -0.561302 -0.468517 -0.480828 0.404578 -0.158888 -0.117894 -0.172460 -0.196013 -0.523630 -0.612351 -0.173884 -0.484763 -0.507831 -0.816957 0.250204 -0.577816 0.324327 -0.316735 -0.519737 -0.369609 0.289379 0.217480 0.255097 0.219400 0.189437 0.196587 0.237180 0.245771 0.227259 0.267270 0.232283 0.197553 0.232369 0.218690 0.218836 0.219666 0.266304 0.235476 0.237859 0.353469 0.323005 0.235696 0.268794 0.264091 0.396694 0.00000 -2.76071493e+00 6.63660519e-01 -1.99840436e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.0170 1.6869 -5.0794 8.8252 -220.2831 -156.9096 -156.5784 1.2725 -13.4535 3.3311 -42.3594 21.0141 21.3453 1.2725 -13.4535 3.3311 -455.8807 34.7312 -52.5370 -32.6442 -5.5833 -207.5402 -87.7287 7.0473 -29.9907 12.7544 -20604.5200 -1695.5810 -935.0598 447.0470 -923.7049 125.8837 50.0660 -299.2636 25.1575 -3402.1461 -2985.8916 -437.3662 -15.8616 -98.9663 -29.6629 0 -1548.0133399 9.219E-9 1.353E-5 -31.4931885,15.6234683,15.8697202,0.9460504,-10.0023523,2.476564 C01 [X(C18H24O6S1)] -2.7607149 0.6636605 -1.9984044 @ 0.000043250 0.000058301 0.000018560 0.000004532 -0.000005919 0.000014266 0.000021471 -0.000017687 0.000012745 -0.000021505 -0.000019017 0.000004089 -0.000052961 0.000030545 0.000022272 0.000015051 -0.000031484 -0.000039123 -0.000019509 0.000010397 -0.000019266 0.000006786 0.000007789 -0.000014896 -0.000003180 -0.000019787 0.000008570 0.000004463 0.000010512 -0.000007904 -0.000000862 -0.000004986 0.000003631 0.000001621 -0.000007238 0.000012461 -0.000003014 -0.000002727 0.000010568 0.000005089 -0.000000220 0.000005078 -0.000034149 0.000028511 -0.000023948 0.000003281 -0.000004062 0.000008996 -0.000002009 -0.000009643 -0.000004939 0.000001329 0.000004794 0.000022252 -0.000007890 -0.000002306 -0.000000251 -0.000003091 0.000006332 -0.000008741 0.000005077 -0.000002149 -0.000007988 0.000012682 -0.000001218 0.000004580 -0.000013745 0.000004937 -0.000006642 -0.000025074 -0.000028103 -0.000002884 0.000044236 0.000003959 -0.000001012 -0.000000241 -0.000004831 -0.000005444 0.000000666 0.000003143 0.000000519 -0.000003278 -0.000005003 -0.000002486 0.000000456 -0.000003106 -0.000001094 -0.000000666 -0.000006238 0.000005138 0.000000696 -0.000002598 0.000012978 0.000000182 0.000006353 -0.000006908 -0.000002083 0.000001749 -0.000011268 0.000002117 -0.000001369 0.000005162 0.000001424 0.000001987 0.000009846 0.000002840 -0.000004051 0.000006452 -0.000002668 0.000002450 -0.000009359 -0.000001706 -0.000004555 -0.000011162 0.000003698 0.000007779 0.000001589 -0.000001126 0.000007867 -0.000001281 0.000000814 0.000006334 0.000004941 0.000000223 0.000006151 -0.000007554 0.000000667 0.000000243 -0.000013791 -0.000004378 -0.000000890 0.000006883 -0.000002504 -0.000000528 -0.000007715 -0.000003633 -0.000005596 0.000008848 0.000002544 0.000002556 -0.000007001 0.000006448 -0.000001008 0.000009094 0.000017625 -0.000016368 0.000003142 344.25399999999973 AuxInfo=1/0/N:18,20,24,17,22,16,13,23,14,21,25,19,11,10,9,15,12,8,4,3,2;5,6,7,1/E:;(2,3)/CRV:3.3,5.3,8.3,10.3,11.3,12.3,19.1;2.1,3.1,4.3/rA:49S3OOO1OO1O1CCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;;s8;s9;s10;s2s8;s8;s9;s3s12s14;s11s13;s10;s8;s11;s17;s19s20;s19;s21;s22;s4s23s24;s9;s10;s11;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s18;s18;s20;s20;s2;s3;s22;s23;s24;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000066415 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C18H24O6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 344.25399999999973 0 1 AuxInfo=1/0/N:18,20,24,17,22,16,13,23,14,21,25,19,11,10,9,15,12,8,4,3,2;5,6,7,1/E:;(2,3)/CRV:3.3,5.3,8.3,10.3,11.3,12.3,19.1;2.1,3.1,4.3/rA:49S3OOO1OO1O1CCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;;s8;s9;s10;s2s8;s8;s9;s3s12s14;s11s13;s10;s8;s11;s17;s19s20;s19;s21;s22;s4s23s24;s9;s10;s11;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s18;s18;s20;s20;s2;s3;s22;s23;s24;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13832.inp" -scrdir="/scratch/" chk=000066415-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000066415 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 32 16 16 16 16 16 16 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000350 0.000062 0.097635 0.024386 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.158449e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2386.6540763817 306 708 306 98 98 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.25399999999973 AuxInfo=1/0/N:18,20,24,17,22,16,13,23,14,21,25,19,11,10,9,15,12,8,4,3,2;5,6,7,1/E:;(2,3)/CRV:3.3,5.3,8.3,10.3,11.3,12.3,19.1;2.1,3.1,4.3/rA:49S3OOO1OO1O1CCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;;s8;s9;s10;s2s8;s8;s9;s3s12s14;s11s13;s10;s8;s11;s17;s19s20;s19;s21;s22;s4s23s24;s9;s10;s11;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s18;s18;s20;s20;s2;s3;s22;s23;s24;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.034636 0.000000 12.814838 3.239045 0.000000 2.144351 11.057815 11.541856 0.000000 1.837558 13.463447 14.177981 2.730819 0.000000 1.613245 12.677496 13.281906 3.279183 2.771318 0.000000 1.618522 11.507603 12.687002 3.067681 2.841435 2.783566 0.000000 9.669737 2.500841 3.748287 8.607316 11.076219 10.318744 9.282564 0.000000 9.258030 3.715195 3.598528 7.991139 10.601710 9.832983 9.132903 1.565057 0.000000 7.768110 5.017806 5.058269 6.519485 9.126636 8.315423 7.738072 2.575414 1.538142 0.000000 7.084341 5.443341 6.053902 5.744113 8.309420 7.905974 6.904590 3.004991 2.510011 1.563724 0.000000 11.192531 1.458340 2.518332 10.055663 12.572375 11.826179 10.827308 1.549250 2.365836 3.796331 4.358692 0.000000 9.167842 3.249640 4.981026 8.069849 10.450004 10.028789 8.641767 1.545042 2.521302 3.027099 2.594206 2.617667 0.000000 10.351211 3.761328 2.571414 9.139505 11.755073 10.746399 10.320308 2.464999 1.553965 2.677047 3.980910 2.485995 3.827338 0.000000 11.549467 2.527921 1.472516 10.401468 12.978589 12.006172 11.356304 2.453094 2.465001 3.887487 4.920705 1.558812 3.864955 1.566470 0.000000 7.629705 4.699085 6.144857 6.558314 8.900404 8.541796 7.116822 2.561572 2.948311 2.596540 1.560472 3.962859 1.553330 4.439552 4.932032 0.000000 7.661551 6.279878 5.603227 6.223377 8.902936 8.082834 7.950540 3.968605 2.580718 1.542490 2.534368 4.938683 4.457174 3.197759 4.681760 3.940235 0.000000 9.495181 2.873852 4.484801 8.751718 11.058259 9.988724 9.012289 1.552154 2.611386 3.125759 3.712113 2.531539 2.545091 3.081587 3.040309 3.128327 4.540295 0.000000 5.601380 6.905109 7.474932 4.213930 6.791129 6.473584 5.545438 4.447267 3.889548 2.565823 1.532005 5.859358 3.974384 5.225624 6.323823 2.596700 2.926539 4.871745 0.000000 6.305653 7.518166 7.085263 4.937643 7.556237 6.624704 6.770531 5.095546 3.920428 2.526351 3.031868 6.265874 5.381784 4.595044 6.075070 4.465134 1.541183 5.389397 2.592614 0.000000 5.159115 7.775156 7.885301 3.703601 6.370804 5.772222 5.488570 5.274443 4.402122 2.903742 2.584267 6.626163 5.132194 5.454272 6.779662 3.881813 2.563138 5.575765 1.438825 1.526754 0.000000 4.968783 7.657238 8.617016 3.687191 6.015084 6.117293 4.670746 5.333123 5.066136 3.881108 2.569077 6.768043 4.507360 6.494816 7.449118 2.991222 4.347686 5.697936 1.427895 3.884187 2.466294 0.000000 3.945381 9.122916 9.280307 2.414737 5.062867 4.560463 4.557206 6.624950 5.805901 4.298545 3.864741 8.011070 6.381299 6.827537 8.171436 5.008746 3.848500 6.823907 2.454510 2.525035 1.405610 2.812355 0.000000 3.721426 9.026165 9.912092 2.426268 4.630264 5.013238 3.559072 6.678388 6.331322 5.021931 3.868612 8.132947 5.897702 7.690000 8.738983 4.367045 5.220870 6.932002 2.473996 4.389569 2.863338 1.399588 2.467980 0.000000 3.027023 9.705654 10.221507 1.359394 3.993498 4.082548 3.481249 7.253113 6.654999 5.200310 4.387132 8.698293 6.727936 7.845209 9.072146 5.229944 5.022815 7.445247 2.855974 3.856437 2.472723 2.441742 1.428653 1.431934 0.000000 9.604614 4.002955 3.636560 8.146730 10.806392 10.295250 9.519318 2.159559 1.115990 2.137573 2.639564 2.589380 2.643737 2.164185 2.867402 3.162089 2.839296 3.530061 4.053166 4.256531 4.646850 5.153361 6.032945 6.436986 6.819842 0.000000 7.478747 5.142202 5.440178 6.509338 8.987425 7.887132 7.383589 2.787826 2.171432 1.111179 2.191628 4.110802 3.388095 2.984770 4.120449 2.864130 2.157557 2.733120 2.852826 2.675656 3.051519 4.077454 4.326474 5.114612 5.229718 3.062435 0.000000 7.673163 5.616462 5.956947 6.103980 8.718982 8.581719 7.575771 3.351705 2.688740 2.149697 1.117795 4.437430 2.819465 4.144149 5.034921 2.157057 2.737645 4.408145 2.130262 3.448385 3.079089 2.996534 4.302206 4.254318 4.790518 2.333519 3.075474 0.000000 11.487243 2.116004 2.606376 10.187112 12.750909 12.220136 11.160745 2.180753 2.646448 4.096341 4.450545 1.118476 2.757429 2.937725 2.178307 4.138996 5.096733 3.492246 5.981306 6.495990 6.803457 6.842690 8.187375 8.223139 8.833433 2.369608 4.661543 4.248088 0.000000 9.676357 3.507419 4.897539 8.387113 10.824829 10.620917 9.218699 2.177594 2.780047 3.452305 2.902051 2.761231 1.110745 4.064663 4.047441 2.185442 4.669895 3.497733 4.308682 5.714740 5.475796 4.810555 6.727313 6.203388 7.056744 2.431879 4.085716 2.677213 2.434066 0.000000 9.631978 3.095893 5.488450 8.699825 10.932942 10.522781 8.935373 2.193683 3.498607 4.023799 3.541227 2.983664 1.106143 4.640916 4.393491 2.188208 5.504275 2.740563 4.776873 6.349986 6.003145 5.087388 7.177368 6.437601 7.389792 3.681777 4.200168 3.831191 3.212775 1.780308 0.000000 10.098842 4.299830 3.280573 9.052159 11.594299 10.342132 10.100190 2.980369 2.211627 2.838155 4.315011 3.232560 4.402689 1.105676 2.211626 4.810011 3.260704 3.051077 5.365983 4.429659 5.410301 6.669577 6.713566 7.770973 7.802293 3.074612 2.755182 4.704384 3.899131 4.849404 5.148052 0.000000 10.743836 4.586023 2.611927 9.388582 12.060347 11.117804 10.854259 3.410664 2.230891 3.177525 4.468708 3.261607 4.619791 1.105265 2.215242 5.167982 3.205578 4.176483 5.625819 4.670720 5.692417 6.952787 7.032772 8.091759 8.134886 2.408632 3.672713 4.423079 3.413990 4.652156 5.512460 1.775027 0.000000 11.892039 2.603396 2.024710 10.908109 13.412023 12.250659 11.650062 2.959952 3.223317 4.472423 5.581629 2.186020 4.443239 2.223292 1.102690 5.477447 5.314260 2.985934 6.915564 6.588094 7.324589 8.026021 8.682149 9.285906 9.594264 3.840298 4.442851 5.862448 3.051333 4.818139 4.800588 2.360726 2.955634 0.000000 7.228888 4.944320 6.620413 6.450962 8.638396 8.051165 6.593914 2.901522 3.459382 2.932670 2.189866 4.393934 2.199192 4.796909 5.279642 1.106861 4.316690 2.878664 2.823108 4.611557 3.985334 3.098873 4.994412 4.334207 5.166681 3.952988 2.764722 3.077202 4.804875 3.101438 2.486018 4.937699 5.645318 5.624190 0.000000 7.534169 5.381832 6.980512 6.430397 8.650569 8.618064 6.920876 3.496939 3.909018 3.545799 2.200394 4.751161 2.164896 5.434773 5.858823 1.105876 4.726838 4.125925 2.854118 5.120578 4.277060 2.744986 5.223076 4.077056 5.167374 3.899098 3.891389 2.465664 4.754059 2.444854 2.515380 5.878973 6.092341 6.454329 1.771027 0.000000 8.439034 6.330932 5.198168 7.092215 9.727960 8.695587 8.788582 4.248709 2.791821 2.190053 3.504243 4.988896 5.055424 2.820400 4.385452 4.769894 1.105962 4.701289 3.986416 2.175482 3.497997 5.413674 4.681933 6.253500 5.952394 3.170273 2.553011 3.709513 5.229322 5.291917 6.075465 2.692557 2.644245 4.925800 5.074844 5.651682 0.000000 8.064926 6.534086 5.665955 6.404079 9.130429 8.612454 8.401498 4.316389 2.869861 2.179376 2.729990 5.123598 4.621867 3.559975 4.952075 4.188309 1.109591 5.189834 3.173219 2.190280 2.942919 4.491597 4.151762 5.371193 5.231178 2.678527 3.078779 2.464522 5.036921 4.569345 5.719564 3.905652 3.332247 5.751752 4.797781 4.807554 1.781445 0.000000 8.488182 3.900937 5.474353 7.875847 10.086866 8.973717 7.963563 2.215648 2.997350 2.947198 3.334553 3.509869 2.736974 3.720860 4.010812 2.743224 4.371200 1.102768 4.227033 4.924677 4.924250 4.954305 6.065466 6.100147 6.605622 3.937417 2.308540 4.236284 4.356761 3.802983 2.941475 3.546544 4.765673 3.991735 2.163690 3.729039 4.679679 5.123959 0.000000 9.896482 3.205488 4.166200 9.186235 11.512884 10.231695 9.528711 2.222717 2.816937 3.368137 4.330420 2.818661 3.518243 2.727106 2.733681 4.052458 4.551519 1.104604 5.421210 5.424634 5.880233 6.400565 7.126607 7.569213 7.907331 3.848345 2.845289 5.022474 3.870621 4.367637 3.806469 2.380611 3.811075 2.395990 3.793678 5.106226 4.454530 5.301050 1.779418 0.000000 10.197772 2.480383 4.810126 9.557436 11.765168 10.729166 9.571652 2.176809 3.537576 4.171977 4.562144 2.734233 2.862977 3.930748 3.484820 3.670822 5.619583 1.103053 5.724988 6.460609 6.545978 6.384282 7.756093 7.627032 8.262857 4.321458 3.803837 5.207283 3.710679 3.794801 2.622854 3.957554 5.021786 3.265000 3.357460 4.510611 5.788743 6.217137 1.788390 1.779393 0.000000 6.254254 7.634105 7.268567 5.225167 7.672988 6.345792 6.700255 5.282530 4.236404 2.870309 3.613113 6.477736 5.739744 4.709064 6.170800 4.847912 2.170130 5.262108 3.192924 1.109808 2.150003 4.411504 2.902634 4.838943 4.228435 4.810439 2.578955 4.252721 6.881180 6.244003 6.623487 4.284853 4.900379 6.506245 4.758356 5.609732 2.420912 3.085990 4.720081 5.149889 6.326631 0.000000 6.464436 8.434552 7.690379 4.966524 7.542523 6.694827 7.165694 6.054921 4.757759 3.490561 3.953038 7.121118 6.347217 5.288456 6.820135 5.453514 2.192820 6.430814 3.403605 1.106274 2.162532 4.571709 2.698153 4.862245 4.088567 4.950759 3.737733 4.157853 7.265310 6.568367 7.352208 5.141465 5.156597 7.373754 5.671840 6.029204 2.579970 2.475832 6.014131 6.406596 7.513316 1.770148 0.000000 12.966605 0.990815 2.922555 11.943042 14.388274 13.587438 12.474379 3.344403 4.350110 5.757383 6.275082 2.005110 4.145960 4.123358 2.664181 5.623141 6.903625 3.747807 7.763547 8.221526 8.581663 8.562833 9.951874 9.938230 10.586981 4.538604 5.928148 6.359472 2.414415 4.249610 4.022694 4.694517 4.801359 2.665467 5.917240 6.288606 6.847950 7.099122 4.813395 3.889963 3.364885 8.344993 9.084100 0.000000 12.726482 3.680244 0.991852 11.319436 13.995918 13.264574 12.651442 3.894107 3.530079 4.977647 5.856016 2.747112 4.935628 2.728068 2.023129 6.060779 5.395833 4.909031 7.274200 6.925798 7.695128 8.404236 9.084029 9.694186 10.008543 3.270765 5.548186 5.582470 2.440603 4.650382 5.547353 3.636726 2.499762 2.862858 6.682518 6.811673 5.067144 5.267549 5.830307 4.734088 5.314533 7.254160 7.454725 3.427438 0.000000 5.698738 7.303434 8.598254 4.569392 6.673253 6.936376 5.143339 5.167837 5.178748 4.243864 2.763502 6.553037 4.081255 6.688767 7.441882 2.634632 4.977689 5.588902 2.182415 4.769707 3.457279 1.093367 3.905708 2.149332 3.428395 5.198624 4.480308 3.092868 6.576952 4.339387 4.492401 6.965897 7.224827 8.026340 2.809563 2.032471 6.038514 5.061063 4.901953 6.434059 6.120664 5.293024 5.520904 8.221737 8.385264 0.000000 4.003197 9.878902 9.780853 2.629173 5.043337 4.282611 4.935919 7.386411 6.441840 4.936342 4.759963 8.723029 7.296415 7.286818 8.717285 5.986876 4.216614 7.529573 3.457332 2.729637 2.179477 3.908319 1.096411 3.448834 2.169333 6.700095 4.907028 5.168596 8.925792 7.645849 8.127791 7.074502 7.394886 9.192325 5.946460 6.275818 4.865268 4.545580 6.791201 7.700744 8.506735 2.932471 2.537221 10.673032 9.594390 5.001621 0.000000 3.621145 9.702187 10.800395 2.667470 4.271574 5.106477 3.190048 7.452943 7.245595 6.005657 4.752227 8.901566 6.523916 8.652498 9.620395 5.008892 6.289704 7.682472 3.472168 5.483370 3.957451 2.183839 3.455026 1.094335 2.184261 7.318125 6.082165 5.087350 8.966885 6.806051 6.934120 8.759561 9.089559 10.159921 4.934121 4.526654 7.332398 6.402804 6.826949 8.392672 8.279055 5.906466 5.932401 10.631668 10.577898 2.499409 4.342070 0.000000 2.291327 13.137428 13.768245 2.273291 1.003807 3.435469 3.252602 10.733745 10.202838 8.755406 7.868103 12.195163 10.058290 11.394519 12.624468 8.523399 8.482141 10.852829 6.355168 7.193525 5.969756 5.561357 4.679549 4.169576 3.555130 10.313302 8.734990 8.165827 12.293302 10.341543 10.588481 11.316201 11.645624 13.130768 8.381284 8.222140 9.350954 8.599580 9.932390 11.340806 11.584757 7.450197 7.132393 14.044885 13.523533 6.221067 4.724589 3.817617 0.000000 C18H24O6S 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 0 344.25399999999973 AuxInfo=1/0/N:18,20,24,17,22,16,13,23,14,21,25,19,11,10,9,15,12,8,4,3,2;5,6,7,1/E:;(2,3)/CRV:3.3,5.3,8.3,10.3,11.3,12.3,19.1;2.1,3.1,4.3/rA:49S3OOO1OO1O1CCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;;s8;s9;s10;s2s8;s8;s9;s3s12s14;s11s13;s10;s8;s11;s17;s19s20;s19;s21;s22;s4s23s24;s9;s10;s11;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s18;s18;s20;s20;s2;s3;s22;s23;s24;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5913506 0.0693404 0.0665509 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= 20503 NPrTT= 102974 LenC2= 16463 LenP2D= 51120. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 4.11D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 279 280 282 282 282 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1547.11584552546 -1547.21809904447 -0.102253519012 -1526.60492941286 20.613169631612 -1546.91060674799 -20.305677335128 -1546.06217102456 0.848435723421 -1547.98005361538 -1.917882590817 -1547.95346629578 0.026587319603 -1546.41812538570 1.535340910076 -1546.41861743626 -0.000492050557 -1539.25105390833 7.167563527930 -1531.56256099432 7.688492914014 -1547.26792511730 -15.705364122985 -1542.56645072307 4.701474394228 -1547.72433785284 -5.157887129764 -1547.92772703805 -0.203389185209 -1547.89900689251 0.028720145541 -1547.88408795814 0.014918934361 -1548.00699702126 -0.122909063118 -1548.01180559200 -0.004808570736 -1548.01222550004 -0.000419908044 -1548.01283012924 -0.000604629196 -1548.01319402053 -0.000363891294 -1548.01326440846 -0.000070387925 -1548.01328441385 -0.000020005389 -1548.01329131619 -0.000006902347 -1548.01329362185 -0.000002305658 -1548.01329400559 -0.000000383742 -1548.01329403671 -0.000000031113 -1548.01329403860 -0.000000001893 -1548.01329403888 -0.000000000280 -1548.01329403889 -0.000000000008 -1548.01329403886 0.000000000025 -1548.01329404 32 1.541427458308e+03 -8.404129153459e+03 2.928034324730e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303736 IEndB= 303736 NGot= 402653184 MDV= 402460031 LenX= 402460031 LenY= 402365954 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 402652384 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= 700000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.04D-14 1.00D-09 XBig12= 4.70D+03 6.49D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.04D-14 1.00D-09 XBig12= 2.38D+03 8.19D+00. 147 vectors produced by pass 2 Test12= 2.04D-14 1.00D-09 XBig12= 9.08D+00 5.53D-01. 147 vectors produced by pass 3 Test12= 2.04D-14 1.00D-09 XBig12= 1.34D-02 1.92D-02. 92 vectors produced by pass 4 Test12= 2.04D-14 1.00D-09 XBig12= 6.12D-06 1.88D-04. 12 vectors produced by pass 5 Test12= 2.04D-14 1.00D-09 XBig12= 5.90D-10 1.61D-06. 3 vectors produced by pass 6 Test12= 2.04D-14 1.00D-09 XBig12= 6.56D-14 2.59D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-14 Solved reduced A of dimension 695 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 290.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 471.747 -11.137 213.676 39.594 5.879 187.459 1235.619 -52.299 479.363 320.866 -4.061 530.129 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10882.600S 2017-05-31T00:22:37.000+02:00 -88.30457 -18.81208 -18.80790 -18.80101 -18.79967 -18.77442 -18.76803 -9.98816 -9.96065 -9.95843 -9.95263 -9.94558 -9.93665 -9.93351 -9.93332 -9.93330 -9.92335 -9.92231 -9.92163 -9.91808 -9.91419 -9.91355 -9.91136 -9.90567 -9.88822 -7.89516 -5.91532 -5.91459 -5.91074 -1.00662 -0.95489 -0.94790 -0.93198 -0.92623 -0.90772 -0.81809 -0.79607 -0.75588 -0.73946 -0.71228 -0.69290 -0.67911 -0.65638 -0.63638 -0.62472 -0.62115 -0.59240 -0.57866 -0.56792 -0.54409 -0.53347 -0.51684 -0.49372 -0.48882 -0.48015 -0.46836 -0.45823 -0.45625 -0.45023 -0.43056 -0.42942 -0.42158 -0.42025 -0.41182 -0.40651 -0.40016 -0.39509 -0.38980 -0.38758 -0.37713 -0.36784 -0.36414 -0.36257 -0.35553 -0.34929 -0.34767 -0.33832 -0.33450 -0.32962 -0.32825 -0.31740 -0.30992 -0.30457 -0.29802 -0.29542 -0.28945 -0.28870 -0.28486 -0.28288 -0.27556 -0.27274 -0.26309 -0.25506 -0.25197 -0.24960 -0.24267 -0.23088 -0.21790 -0.18412 -0.10173 -0.06624 -0.05687 -0.02739 0.02294 0.02424 0.03748 0.04674 0.05349 0.05997 0.06568 0.07190 0.07650 0.08254 0.08647 0.08885 0.09609 0.10290 0.11132 0.11209 0.11971 0.12153 0.12702 0.13194 0.13471 0.13914 0.14668 0.14941 0.15361 0.15614 0.15815 0.16059 0.17225 0.17494 0.17800 0.18640 0.18929 0.19699 0.19930 0.20663 0.20855 0.21505 0.22405 0.22800 0.23437 0.24207 0.24681 0.25116 0.25952 0.26142 0.27185 0.27565 0.28447 0.28687 0.29509 0.30571 0.31011 0.31275 0.32048 0.32275 0.32858 0.33814 0.34083 0.35199 0.35807 0.36082 0.36690 0.37291 0.37428 0.38052 0.38524 0.39494 0.39824 0.40090 0.41172 0.41297 0.41796 0.42476 0.42846 0.43324 0.44430 0.44601 0.45378 0.46665 0.47277 0.47989 0.48538 0.49277 0.50359 0.50742 0.52108 0.52319 0.53349 0.53754 0.54723 0.55418 0.55843 0.56304 0.57571 0.58341 0.59228 0.60585 0.61068 0.61552 0.62661 0.63882 0.64293 0.64797 0.65735 0.67620 0.69477 0.69959 0.71163 0.72092 0.73438 0.73668 0.74125 0.75853 0.76923 0.79010 0.79718 0.81274 0.81578 0.82806 0.82893 0.85157 0.85536 0.86440 0.87618 0.89356 0.90013 0.90955 0.91493 0.92943 0.94237 0.95190 0.95638 0.98073 0.98691 0.99881 1.00819 1.01676 1.01892 1.02967 1.03864 1.05185 1.06262 1.07156 1.08824 1.09202 1.09782 1.11045 1.11924 1.15068 1.16383 1.17821 1.19981 1.21582 1.22185 1.24492 1.24934 1.27124 1.28767 1.31982 1.33396 1.33878 1.35663 1.35981 1.42639 1.44028 1.47843 1.52861 1.54084 1.59978 1.63221 1.70789 1.71750 1.80697 5.00612 5.02448 5.06541 7.10474 22.30500 22.46028 22.51440 22.54722 22.57069 22.58180 22.60544 22.61605 22.63130 22.65924 22.66665 22.67872 22.68621 22.70013 22.72236 22.73570 22.74240 22.76635 41.35625 41.36926 41.42337 41.49483 41.52431 41.56736 191.29867 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 S O O O O O O 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 1.106545 -0.445314 -0.432124 -0.394658 -0.561329 -0.468511 -0.480840 0.404807 -0.158798 -0.117930 -0.172292 -0.195901 -0.523623 -0.612326 -0.174020 -0.484886 -0.507825 -0.817110 0.250332 -0.577764 0.324265 -0.316802 -0.519761 -0.369605 0.289421 0.217403 0.255074 0.219335 0.189392 0.196576 0.237204 0.245766 0.227254 0.267291 0.232314 0.197554 0.232369 0.218681 0.218845 0.219655 0.266311 0.235474 0.237843 0.353464 0.323004 0.235688 0.268788 0.264074 0.396692 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 S O O O O O O C C C C C C C C C C C C C C C C C C 1.106545 -0.091850 -0.109120 -0.394658 -0.164637 -0.468511 -0.480840 0.404807 0.058605 0.137144 0.047043 -0.006510 -0.089844 -0.139306 0.093271 -0.055018 -0.056775 -0.112299 0.250332 -0.104447 0.324265 -0.081115 -0.250973 -0.105531 0.289421 0.00000 -2.82586195e+00 7.62568636e-01 -1.86758839e+00 4.71747460e+02 -1.11372359e+01 2.13675800e+02 3.95938782e+01 5.87939064e+00 1.87459133e+02 -8.0298 -4.5615 -0.0019 -0.0012 0.0003 3.3095 12.9780 16.2037 19.8094 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.8149 16.1159 19.3610 40.0247 64.1505 77.4725 93.0296 93.4503 118.6919 136.5259 147.4875 173.1433 189.4729 216.5575 221.1014 223.8723 236.2740 259.4347 264.9218 282.7806 287.0474 294.8264 306.5714 314.7036 326.3113 346.8266 358.9513 360.6113 377.4839 386.1751 408.3228 426.6143 433.8849 442.8866 466.7408 480.0297 485.4017 506.7868 516.9835 539.5778 556.9094 581.4159 624.8455 630.1627 646.3108 709.5602 727.2565 749.6368 787.4109 821.3842 827.7483 835.1194 843.8566 848.8307 864.2562 907.1420 916.6251 925.7187 935.4133 944.3197 958.0435 968.2839 974.4801 991.9384 1006.4756 1018.1746 1024.3035 1039.2131 1048.0989 1066.4564 1071.2021 1087.3922 1095.2048 1102.6330 1122.2858 1132.7389 1139.4696 1145.4550 1165.0174 1173.4442 1178.4836 1183.9219 1196.9207 1214.0671 1230.7055 1232.6687 1245.4604 1246.8340 1254.8797 1265.2997 1279.0043 1280.7554 1286.3232 1304.9958 1307.8386 1320.7023 1331.1079 1335.8821 1340.2975 1343.0399 1353.3342 1358.6862 1369.2919 1381.3867 1388.6354 1398.5586 1416.7916 1455.6977 1460.6699 1467.9812 1471.6996 1472.8830 1473.8509 1488.3416 1489.8236 1524.6979 1592.0639 2884.4474 2885.5270 2906.8778 2960.9625 2962.6624 2967.5774 2975.7939 2990.7190 2997.1606 2999.4991 3030.6628 3037.5836 3042.4034 3048.7674 3051.3780 3068.8808 3086.1080 3099.9907 3140.7861 3155.2052 3176.2645 3450.6428 3541.7754 3561.3582 8.2529 7.5937 7.9604 6.0232 4.7990 4.2480 5.2958 7.3805 5.5112 5.8349 4.3169 2.0083 2.7350 2.4669 2.4836 3.7150 2.2800 3.5994 2.6191 2.5370 2.5247 1.5913 3.0140 2.6579 3.1944 2.2359 1.9589 4.3518 1.8248 4.2169 5.4575 3.0491 2.9734 4.1938 3.9625 2.8836 3.8471 3.0570 3.8078 9.1444 4.4611 3.2391 2.9109 3.9547 2.9188 3.2831 4.9401 2.8920 2.7796 2.0097 1.5968 2.6238 8.6365 1.9385 2.4730 1.9005 1.7267 3.0058 1.7686 14.5718 2.0493 1.3816 1.9824 2.1531 3.1707 2.3447 2.4959 2.6810 2.6707 2.4326 2.8712 1.1793 1.8667 2.2038 1.8192 1.4037 1.5812 1.6855 1.8802 1.5217 1.6820 1.3610 1.6564 1.9673 1.5027 1.7677 1.5002 1.7244 1.7192 1.4441 1.4645 1.3226 1.4930 1.4648 1.3121 1.5232 1.5543 1.4376 1.3911 1.4203 1.4631 4.7460 1.6193 1.3857 1.2417 1.2211 4.0482 1.2315 1.0766 1.0910 1.1810 1.4412 1.2801 1.0634 1.0578 6.0179 6.4868 1.0820 1.0790 1.0803 1.0660 1.0750 1.0653 1.0698 1.0594 1.0513 1.0478 1.0941 1.0954 1.1007 1.1024 1.0990 1.0907 1.0970 1.0991 1.0920 1.0872 1.0970 1.0653 1.0659 1.0659 0.0008 0.0012 0.0018 0.0057 0.0116 0.0150 0.0270 0.0380 0.0457 0.0641 0.0553 0.0355 0.0579 0.0682 0.0715 0.1097 0.0750 0.1427 0.1083 0.1195 0.1226 0.0815 0.1669 0.1551 0.2004 0.1585 0.1487 0.3334 0.1532 0.3705 0.5361 0.3270 0.3298 0.4847 0.5086 0.3915 0.5340 0.4626 0.5996 1.5686 0.8152 0.6451 0.6696 0.9253 0.7184 0.9739 1.5394 0.9575 1.0154 0.7989 0.6446 1.0781 3.6235 0.8229 1.0883 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