Gaussian 09 GINC-KIMIK2075 CBGUSER 000146141 EM64L-G09RevD.01 2-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 292.2670999999998 0 1 AuxInfo=1/0/N:18,14,11,12,16,20,9,10,17,21,19,13,22,4,6,5,15,7,8,3,2,1/CRV:10.3,12.3,13.3,17.3,20.1,21.1/rA:48SO1O1CCCCCCCCCC3CC3CCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s5;s7s9;s4;s6;s8;s11s13;s2s7;s12s15;s8;s7;s1s8;s17;s13;s3s20s21;s4;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14594.inp" -scrdir="/scratch/" chk=000146141.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000146141 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 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 17 17 18 18 18 19 19 20 20 20 21 21 19 48 15 22 5 6 11 23 8 9 24 7 12 25 10 15 18 13 17 19 10 26 27 28 29 14 30 31 16 32 33 14 21 34 35 16 36 37 20 38 39 40 41 42 43 44 22 45 46 22 47 1.8235 1.3497 1.2029 1.2115 1.5611 1.5336 1.5381 1.117 1.5673 1.5443 1.1195 1.5593 1.5411 1.1233 1.5324 1.544 1.5355 1.5309 1.553 1.5415 1.539 1.1073 1.1097 1.1064 1.1072 1.5357 1.1063 1.1079 1.5429 1.1012 1.1027 1.5049 1.3413 1.1091 1.109 1.5264 1.105 1.1037 1.5259 1.1088 1.1123 1.0979 1.0961 1.0955 1.1043 1.1074 1.5185 1.1078 1.109 1.4765 1.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 5 5 5 6 6 11 4 4 4 8 8 9 4 4 4 7 7 12 6 6 6 10 10 15 5 5 5 13 13 17 5 5 5 10 10 26 7 7 7 9 9 28 4 4 4 14 14 30 6 6 6 16 16 32 8 8 14 11 11 11 13 13 34 2 2 7 12 12 12 15 15 36 8 8 8 20 20 38 7 7 7 40 40 41 1 1 1 8 8 43 17 17 17 22 22 45 13 13 22 3 3 20 1 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 14 14 14 14 14 14 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 21 21 21 22 22 22 48 6 11 23 11 23 23 8 9 24 9 24 24 7 12 25 12 25 25 10 15 18 15 18 18 13 17 19 17 19 19 10 26 27 26 27 27 9 28 29 28 29 29 14 30 31 30 31 31 16 32 33 32 33 33 14 21 21 13 34 35 34 35 35 7 16 16 15 36 37 36 37 37 20 38 39 38 39 39 40 41 42 41 42 42 8 43 44 43 44 44 22 45 46 45 46 46 22 47 47 20 21 21 98.9555 106.8897 111.2786 109.0271 111.4385 109.8695 108.3117 111.0029 111.4898 107.7328 112.2639 106.4635 107.5928 110.4958 120.1128 107.1256 104.228 107.7935 106.5073 107.8603 100.8298 114.7943 116.938 111.0318 105.2519 105.8537 110.8928 110.4194 111.6058 110.0226 108.0594 113.4699 110.0518 109.165 108.9471 109.1497 105.7669 109.66 110.4576 110.5369 110.6298 110.1878 105.3028 111.4149 109.9053 110.3398 109.6491 109.5358 105.8426 103.7945 111.8892 111.7021 111.7234 111.3439 106.5072 115.3017 123.41 121.0287 108.8118 110.9308 109.9617 111.0291 111.3655 104.7126 126.886 125.2602 107.8521 106.5618 111.9537 112.3943 110.0834 110.4652 105.438 113.9356 109.8975 109.7201 109.5091 108.1589 105.2443 110.7709 111.44 112.2501 107.1942 107.7056 107.242 107.3947 110.6182 109.8589 110.974 111.1472 106.8767 110.2097 111.524 110.5648 108.9696 109.9591 105.5034 123.2072 122.3873 114.397 121.9924 123.4156 114.5225 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 48 48 48 6 6 6 11 11 11 23 23 23 5 5 5 11 11 11 23 23 23 5 5 5 6 6 6 23 23 23 4 4 4 9 9 9 24 24 24 4 4 4 8 8 8 24 24 24 4 4 4 12 12 12 25 25 25 4 4 4 7 7 7 25 25 25 6 6 6 15 15 15 18 18 18 6 6 10 10 18 18 6 6 6 10 10 10 15 15 15 5 5 17 17 19 19 5 5 5 13 13 13 19 19 19 5 5 5 13 13 13 17 17 17 5 5 5 26 26 26 27 27 27 4 4 4 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 8 8 8 21 21 21 8 8 14 14 2 2 2 7 7 7 8 8 8 38 38 38 39 39 39 17 17 45 45 46 46 13 13 47 47 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 19 19 19 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 21 21 21 21 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 22 8 43 44 8 9 24 8 9 24 8 9 24 7 12 25 7 12 25 7 12 25 14 30 31 14 30 31 14 30 31 13 17 19 13 17 19 13 17 19 10 26 27 10 26 27 10 26 27 10 15 18 10 15 18 10 15 18 16 32 33 16 32 33 16 32 33 9 28 29 9 28 29 9 28 29 2 16 2 16 2 16 40 41 42 40 41 42 40 41 42 14 21 14 21 14 21 20 38 39 20 38 39 20 38 39 1 43 44 1 43 44 1 43 44 7 28 29 7 28 29 7 28 29 13 34 35 13 34 35 13 34 35 15 36 37 15 36 37 15 36 37 11 34 35 11 34 35 22 47 22 47 12 36 37 12 36 37 22 45 46 22 45 46 22 45 46 3 21 3 21 3 21 3 20 3 20 -173.4688 -52.228 65.5264 178.385 -55.6487 62.1865 56.503 -177.5308 -59.6956 -62.9011 63.0651 -179.0997 63.1812 -175.4782 -53.9838 -175.0374 -53.6968 67.7976 -54.9835 66.3572 -172.1484 -54.8017 -176.5481 67.1003 -174.0036 64.2501 -52.1016 65.0276 -56.7188 -173.0705 -56.2701 -177.4764 62.7762 178.1953 56.9891 -62.7583 60.7085 -60.4978 179.7549 52.823 -69.5411 174.7954 178.0911 55.727 -59.9365 -65.0965 172.5394 56.8759 -66.0054 170.8854 58.341 163.6533 40.544 -72.0003 50.7465 -72.3627 175.0929 -161.2109 78.1669 -41.1393 -36.834 -157.4563 83.2375 76.9916 -43.6307 -162.9369 58.6122 -63.569 -179.7081 171.2668 49.0856 -67.0535 -67.9674 169.8514 53.7123 151.1165 -29.3378 34.5348 -145.9195 -89.2326 90.3131 173.4257 -67.3252 52.9877 -63.9199 55.3293 175.6422 63.5194 -177.2314 -56.9185 60.3588 -113.8312 -178.8968 6.9131 -58.9493 126.8606 81.0837 -42.231 -157.4949 -36.6708 -159.9855 84.7506 -157.7676 78.9177 -36.3462 -162.8181 76.1649 -42.6281 -46.3361 -167.3531 73.854 75.7396 -45.2774 -164.0703 -53.9937 68.0847 -175.8826 68.9804 -168.9412 -52.9084 -175.9746 -53.8962 62.1366 54.6073 -67.8159 176.8297 176.5021 54.0789 -61.2755 -67.759 169.8178 54.4634 18.1391 -102.2675 139.2747 138.8732 18.4666 -99.9912 -102.1752 137.4182 18.9604 -60.0989 62.2649 178.5327 114.2418 -123.3944 -7.1265 3.1877 -177.93 -170.6814 8.2009 -173.0388 -51.4364 64.6018 7.4061 129.0086 -114.9533 55.926 -65.2416 177.7027 179.4515 58.2839 -58.7718 -66.3576 172.4748 55.419 137.9426 -44.9913 -99.3774 77.6888 15.8074 -167.1264 -166.3024 16.6786 14.7339 -162.285 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 288 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 48 48 48 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= 88110 LenC2= 16042 LenP2D= 51169. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 7.87D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00178 0.00236 0.00285 0.00442 0.00450 0.00499 0.00546 0.00571 0.00608 0.00685 0.01125 0.01258 0.01438 0.01672 0.01907 0.02018 0.02313 0.02597 0.02719 0.03091 0.03188 0.03252 0.03545 0.03921 0.04039 0.04181 0.04317 0.04363 0.04585 0.04639 0.04700 0.04818 0.04943 0.04952 0.05052 0.05185 0.05256 0.05285 0.05291 0.05321 0.05413 0.05592 0.05622 0.05624 0.05746 0.05970 0.06095 0.06234 0.06653 0.07166 0.07525 0.07783 0.07955 0.08080 0.08208 0.08354 0.08399 0.08557 0.08614 0.08622 0.09129 0.09205 0.10113 0.10567 0.11120 0.11164 0.11466 0.12206 0.12933 0.13738 0.14095 0.14995 0.15633 0.15807 0.15931 0.16003 0.16015 0.16372 0.17249 0.18585 0.18659 0.19504 0.19840 0.20475 0.21377 0.21956 0.22910 0.23090 0.24844 0.24930 0.25469 0.26362 0.26471 0.26757 0.26928 0.26963 0.27123 0.27722 0.28100 0.28298 0.28647 0.28709 0.28842 0.28872 0.29225 0.29326 0.30042 0.30587 0.31274 0.31371 0.31679 0.32068 0.32416 0.32677 0.32692 0.32698 0.32710 0.32816 0.32825 0.32853 0.32903 0.32960 0.32997 0.33019 0.33041 0.33196 0.33299 0.33384 0.33561 0.33766 0.33960 0.34144 0.34163 0.34555 0.34941 0.54745 0.85998 1.01285 RFO step: Lambda=-2.53722208D-07. 1 2 0.00109730 0.00000089 0.00000068 0.00000035 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 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 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 3.61188 2.62080 2.36896 2.39732 2.97304 2.91441 2.92327 2.09798 3.01313 2.94517 2.10450 2.94587 2.93395 2.10903 2.91343 2.91374 2.95380 2.90554 2.94632 2.94596 2.93878 2.09329 2.08924 2.09482 2.09011 2.94396 2.09153 2.09675 2.94233 2.08507 2.09036 2.85886 2.59216 2.09171 2.08729 2.92352 2.09267 2.08793 2.91261 2.08833 2.09252 2.08776 2.08527 2.08758 2.08320 2.07920 2.88921 2.09739 2.08644 2.79341 2.07477 1.66121 1.87482 1.96062 1.90340 1.95359 1.89153 1.87850 1.95933 1.94789 1.84742 1.99161 1.83974 1.86574 1.96457 2.11174 1.85372 1.81793 1.84849 1.84938 1.90671 1.76349 1.98847 2.04124 1.93413 1.82621 1.84233 1.97272 1.90686 1.92860 1.93765 1.87653 1.97422 1.91935 1.91538 1.90863 1.88736 1.85484 1.92588 1.90616 1.93544 1.91140 1.92166 1.86210 1.95658 1.91642 1.90988 1.91224 1.89707 1.86950 1.78947 1.96535 1.94125 1.95574 1.94009 1.87308 2.01973 2.14140 2.11268 1.87629 1.91500 1.92344 1.94361 1.93147 1.87448 2.20463 2.18984 1.88871 1.84695 1.94748 2.00098 1.88166 1.92794 1.85664 1.99519 1.91751 1.87488 1.92286 1.88954 1.85802 1.90422 1.95101 1.96340 1.88548 1.88018 1.87668 1.93886 1.87333 1.87169 1.91114 1.95879 1.90765 1.93692 1.93747 1.94460 1.87966 1.89843 1.86398 2.16467 2.09795 2.01810 2.13438 2.12804 2.01861 -2.89015 -0.80134 1.24676 3.06244 -0.95950 1.06405 0.90673 -3.11521 -1.09165 -1.17425 1.08699 3.11055 1.04986 -3.06984 -0.96535 -3.07333 -0.90984 1.19464 -1.00437 1.15912 -3.01958 -0.91236 -3.04219 1.19370 -3.02338 1.12998 -0.91731 1.18313 -0.94670 -2.99399 -0.92813 -3.03802 1.15663 3.11665 1.00676 -1.08178 1.07493 -1.03496 -3.12349 0.93699 -1.20251 3.04624 -3.10198 1.04171 -0.99273 -1.07533 3.06835 1.03391 -1.07960 3.04166 1.09379 2.88515 0.72323 -1.22465 0.93876 -1.22316 3.11215 -2.93789 1.24022 -0.86304 -0.70705 -2.81212 1.36780 1.23870 -0.86637 -2.96964 0.97478 -1.12717 3.10881 2.96269 0.86073 -1.18648 -1.23005 2.95118 0.90397 2.68187 -0.46573 0.61497 -2.53263 -1.53204 1.60354 3.06297 -1.13598 0.97758 -1.06159 1.02264 3.13620 1.15331 -3.04565 -0.93209 1.07234 -1.92379 -3.07244 0.21461 -0.99194 2.29512 1.31621 -0.85575 -2.87003 -0.74395 -2.91591 1.35300 -2.86109 1.25013 -0.76414 -2.87533 1.34173 -0.78004 -0.85052 -2.91665 1.24477 1.26095 -0.80518 -2.92695 -0.93625 1.16256 -3.07837 1.20920 -2.97517 -0.93291 -3.06131 -0.96250 1.07976 0.96176 -1.15445 3.06817 3.09398 0.97777 -1.08280 -1.15170 3.01527 0.95470 0.40515 -1.63690 2.53434 2.51684 0.47479 -1.63715 -1.67051 2.57063 0.45868 -1.09828 0.99989 3.08357 1.90044 -2.28457 -0.20090 0.09984 -3.12050 -2.88873 0.17412 -3.10655 -1.02066 1.00127 0.04099 2.12688 -2.13437 0.96337 -1.12638 3.08171 3.13248 1.04272 -1.03236 -1.12538 3.06806 0.99297 2.58144 -0.62943 -1.57781 1.49451 0.43621 -2.77466 -3.09254 0.11805 0.12452 -2.94807 -0.00002 -0.00003 0.00012 0.00007 -0.00003 0.00002 -0.00002 0.00003 0.00003 -0.00003 0.00001 -0.00002 0.00001 0.00005 -0.00002 -0.00004 0.00004 -0.00006 -0.00002 0.00002 0.00002 -0.00004 0.00001 -0.00002 -0.00003 -0.00003 -0.00003 -0.00001 -0.00002 -0.00003 -0.00002 0.00004 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00004 -0.00002 0.00002 -0.00003 -0.00002 -0.00004 -0.00003 -0.00002 -0.00005 -0.00002 -0.00004 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0.00012 0.00011 -0.00014 0.00005 0.00001 0.00009 0.00001 -0.00011 0.00003 -0.00006 0.00001 0.00013 0.00000 -0.00014 0.00014 -0.00026 -0.00004 -0.00003 0.00010 -0.00012 0.00002 -0.00004 -0.00009 -0.00005 -0.00007 -0.00003 -0.00006 -0.00008 -0.00006 0.00004 0.00003 -0.00002 -0.00005 -0.00005 -0.00003 -0.00007 0.00009 -0.00005 0.00004 -0.00008 -0.00005 -0.00010 -0.00009 -0.00004 -0.00015 -0.00005 -0.00011 -0.00030 -0.00009 0.00020 -0.00010 0.00015 -0.00002 0.00008 -0.00012 0.00000 0.00019 0.00007 -0.00019 0.00013 0.00000 -0.00026 0.00013 0.00009 0.00002 0.00006 -0.00009 -0.00027 0.00011 -0.00004 0.00006 0.00015 -0.00017 -0.00008 -0.00006 0.00027 0.00008 -0.00012 0.00001 -0.00017 0.00001 -0.00006 0.00008 -0.00014 0.00009 0.00004 0.00006 0.00018 -0.00007 -0.00020 -0.00001 0.00004 0.00001 -0.00002 -0.00005 -0.00003 0.00003 0.00006 -0.00009 0.00009 -0.00002 0.00011 -0.00018 0.00008 -0.00008 -0.00002 0.00015 -0.00020 -0.00008 0.00005 0.00001 0.00006 0.00017 -0.00004 -0.00015 0.00019 -0.00011 -0.00013 0.00020 -0.00017 0.00005 0.00014 -0.00014 0.00009 -0.00015 0.00021 -0.00007 0.00006 -0.00006 -0.00021 0.00016 0.00000 0.00002 0.00009 -0.00018 -0.00027 -0.00004 0.00011 0.00009 0.00028 -0.00026 0.00000 0.00009 -0.00011 0.00015 0.00014 -0.00004 -0.00008 0.00014 -0.00010 -0.00005 0.00010 0.00267 0.00253 0.00270 -0.00054 -0.00015 -0.00053 -0.00067 -0.00028 -0.00066 -0.00074 -0.00035 -0.00073 -0.00004 0.00026 -0.00002 0.00013 0.00043 0.00015 0.00010 0.00040 0.00012 0.00038 0.00042 0.00038 0.00034 0.00038 0.00035 0.00044 0.00048 0.00044 0.00034 0.00037 0.00035 -0.00003 0.00000 -0.00002 0.00021 0.00024 0.00023 0.00012 0.00034 0.00029 0.00054 0.00077 0.00072 0.00045 0.00068 0.00063 0.00027 0.00008 0.00017 0.00001 -0.00019 -0.00009 0.00031 0.00012 0.00021 -0.00057 -0.00069 -0.00085 -0.00026 -0.00038 -0.00053 -0.00043 -0.00055 -0.00071 -0.00040 -0.00031 -0.00043 -0.00030 -0.00020 -0.00032 -0.00043 -0.00034 -0.00046 0.00078 0.00053 0.00061 0.00035 0.00080 0.00055 0.00012 -0.00005 0.00003 0.00017 0.00000 0.00008 0.00019 0.00002 0.00010 0.00031 -0.00006 0.00053 0.00015 0.00025 -0.00013 -0.00053 -0.00078 -0.00082 -0.00055 -0.00079 -0.00083 -0.00038 -0.00062 -0.00066 -0.00136 -0.00099 -0.00148 -0.00138 -0.00101 -0.00150 -0.00163 -0.00126 -0.00175 0.00023 0.00035 0.00028 0.00005 0.00017 0.00010 0.00006 0.00019 0.00012 0.00017 0.00033 0.00014 0.00013 0.00029 0.00010 0.00021 0.00036 0.00017 0.00054 0.00087 0.00065 0.00064 0.00098 0.00075 0.00069 0.00103 0.00080 -0.00062 -0.00084 -0.00059 -0.00027 -0.00048 -0.00023 0.00027 0.00061 -0.00011 0.00023 -0.00093 -0.00122 -0.00113 -0.00068 -0.00097 -0.00088 0.00050 0.00081 0.00057 0.00067 0.00099 0.00075 0.00082 0.00114 0.00090 0.00085 -0.00011 0.00062 -0.00035 0.00080 -0.00016 -0.00120 -0.00024 -0.00152 -0.00056 3.61195 2.62071 2.36909 2.39743 2.97290 2.91446 2.92328 2.09807 3.01314 2.94506 2.10453 2.94581 2.93396 2.10916 2.91343 2.91360 2.95394 2.90528 2.94628 2.94592 2.93888 2.09317 2.08926 2.09478 2.09002 2.94391 2.09146 2.09672 2.94226 2.08498 2.09031 2.85890 2.59219 2.09169 2.08724 2.92347 2.09264 2.08786 2.91270 2.08828 2.09257 2.08768 2.08521 2.08748 2.08311 2.07916 2.88906 2.09734 2.08633 2.79311 2.07468 1.66141 1.87472 1.96076 1.90338 1.95368 1.89142 1.87849 1.95952 1.94796 1.84723 1.99174 1.83975 1.86549 1.96470 2.11183 1.85374 1.81798 1.84840 1.84911 1.90682 1.76345 1.98853 2.04139 1.93396 1.82613 1.84227 1.97298 1.90694 1.92848 1.93766 1.87636 1.97423 1.91929 1.91545 1.90849 1.88745 1.85488 1.92594 1.90633 1.93538 1.91120 1.92164 1.86215 1.95659 1.91641 1.90983 1.91221 1.89709 1.86956 1.78937 1.96544 1.94123 1.95585 1.93990 1.87317 2.01965 2.14139 2.11282 1.87608 1.91492 1.92349 1.94362 1.93153 1.87465 2.20458 2.18969 1.88890 1.84684 1.94735 2.00118 1.88149 1.92799 1.85677 1.99505 1.91759 1.87473 1.92307 1.88947 1.85809 1.90416 1.95080 1.96356 1.88548 1.88021 1.87678 1.93868 1.87307 1.87165 1.91124 1.95888 1.90793 1.93666 1.93746 1.94469 1.87955 1.89858 1.86413 2.16463 2.09787 2.01824 2.13428 2.12798 2.01871 -2.88749 -0.79882 1.24945 3.06190 -0.95965 1.06352 0.90606 -3.11549 -1.09231 -1.17500 1.08664 3.10982 1.04982 -3.06958 -0.96537 -3.07320 -0.90942 1.19479 -1.00427 1.15951 -3.01946 -0.91199 -3.04177 1.19408 -3.02304 1.13036 -0.91697 1.18357 -0.94622 -2.99355 -0.92780 -3.03765 1.15698 3.11661 1.00676 -1.08179 1.07514 -1.03472 -3.12327 0.93711 -1.20217 3.04652 -3.10143 1.04248 -0.99202 -1.07488 3.06903 1.03454 -1.07933 3.04174 1.09396 2.88516 0.72304 -1.22474 0.93908 -1.22304 3.11237 -2.93846 1.23954 -0.86389 -0.70730 -2.81249 1.36726 1.23827 -0.86692 -2.97035 0.97438 -1.12748 3.10838 2.96239 0.86053 -1.18680 -1.23049 2.95084 0.90351 2.68265 -0.46520 0.61558 -2.53228 -1.53125 1.60409 3.06309 -1.13603 0.97761 -1.06142 1.02265 3.13629 1.15350 -3.04562 -0.93198 1.07265 -1.92385 -3.07191 0.21477 -0.99169 2.29499 1.31567 -0.85653 -2.87084 -0.74450 -2.91671 1.35216 -2.86147 1.24951 -0.76481 -2.87669 1.34074 -0.78152 -0.85190 -2.91765 1.24327 1.25932 -0.80644 -2.92870 -0.93603 1.16291 -3.07808 1.20925 -2.97500 -0.93281 -3.06125 -0.96231 1.07988 0.96193 -1.15412 3.06831 3.09411 0.97806 -1.08270 -1.15150 3.01564 0.95488 0.40568 -1.63602 2.53499 2.51748 0.47577 -1.63640 -1.66982 2.57166 0.45949 -1.09890 0.99905 3.08298 1.90017 -2.28506 -0.20113 0.10011 -3.11988 -2.88884 0.17435 -3.10748 -1.02188 1.00014 0.04031 2.12590 -2.13526 0.96387 -1.12557 3.08229 3.13315 1.04371 -1.03162 -1.12455 3.06919 0.99387 2.58230 -0.62954 -1.57719 1.49416 0.43702 -2.77482 -3.09374 0.11781 0.12300 -2.94862 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000116 0.000019 0.008057 0.001097 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.731922e-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 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 17 17 18 18 18 19 19 20 20 20 21 21 19 48 15 22 5 6 11 23 8 9 24 7 12 25 10 15 18 13 17 19 10 26 27 28 29 14 30 31 16 32 33 14 21 34 35 16 36 37 20 38 39 40 41 42 43 44 22 45 46 22 47 1.9113 1.3869 1.2536 1.2686 1.5733 1.5422 1.5469 1.1102 1.5945 1.5585 1.1137 1.5589 1.5526 1.116 1.5417 1.5419 1.5631 1.5375 1.5591 1.5589 1.5551 1.1077 1.1056 1.1085 1.106 1.5579 1.1068 1.1096 1.557 1.1034 1.1062 1.5128 1.3717 1.1069 1.1045 1.5471 1.1074 1.1049 1.5413 1.1051 1.1073 1.1048 1.1035 1.1047 1.1024 1.1003 1.5289 1.1099 1.1041 1.4782 1.0979 -DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 19 5 5 5 6 6 11 4 4 4 8 8 9 4 4 4 7 7 12 6 6 6 10 10 15 5 5 5 13 13 17 5 5 5 10 10 26 7 7 7 9 9 28 4 4 4 14 14 30 6 6 6 16 16 32 8 8 14 11 11 11 13 13 34 2 2 7 12 12 12 15 15 36 8 8 8 20 20 38 7 7 7 40 40 41 1 1 1 8 8 43 17 17 17 22 22 45 13 13 22 3 3 20 1 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 14 14 14 14 14 14 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 21 21 21 22 22 22 48 6 11 23 11 23 23 8 9 24 9 24 24 7 12 25 12 25 25 10 15 18 15 18 18 13 17 19 17 19 19 10 26 27 26 27 27 9 28 29 28 29 29 14 30 31 30 31 31 16 32 33 32 33 33 14 21 21 13 34 35 34 35 35 7 16 16 15 36 37 36 37 37 20 38 39 38 39 39 40 41 42 41 42 42 8 43 44 43 44 44 22 45 46 45 46 46 22 47 47 20 21 21 95.1802 107.4192 112.3351 109.057 111.9326 108.377 107.63 112.2615 111.6059 105.8491 114.111 105.4096 106.8991 112.5614 120.9938 106.2101 104.1595 105.9107 105.9615 109.2466 101.0407 113.9308 116.9545 110.8176 104.6339 105.5577 113.0283 109.2551 110.5007 111.0191 107.5173 113.1147 109.9707 109.743 109.3563 108.1376 106.2745 110.3451 109.2148 110.8928 109.5149 110.1028 106.6906 112.104 109.8028 109.4279 109.5632 108.694 107.1146 102.5289 112.6063 111.2252 112.0559 111.1588 107.3197 115.7221 122.6935 121.0475 107.5034 109.7212 110.2051 111.3609 110.6651 107.3997 126.3157 125.4684 108.2149 105.8225 111.5822 114.6478 107.8113 110.4627 106.3774 114.3159 109.865 107.4225 110.1719 108.2627 106.4569 109.1037 111.7849 112.4945 108.0301 107.7266 107.526 111.0883 107.3342 107.24 109.5001 112.2306 109.3001 110.9772 111.0087 111.4173 107.6964 108.7719 106.7985 124.0263 120.2039 115.6286 122.291 121.9275 115.658 -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 = -0.0001|-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 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 48 48 48 6 6 6 11 11 11 23 23 23 5 5 5 11 11 11 23 23 23 5 5 5 6 6 6 23 23 23 4 4 4 9 9 9 24 24 24 4 4 4 8 8 8 24 24 24 4 4 4 12 12 12 25 25 25 4 4 4 7 7 7 25 25 25 6 6 6 15 15 15 18 18 18 6 6 10 10 18 18 6 6 6 10 10 10 15 15 15 5 5 17 17 19 19 5 5 5 13 13 13 19 19 19 5 5 5 13 13 13 17 17 17 5 5 5 26 26 26 27 27 27 4 4 4 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 8 8 8 21 21 21 8 8 14 14 2 2 2 7 7 7 8 8 8 38 38 38 39 39 39 17 17 45 45 46 46 13 13 47 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 19 19 19 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 21 21 21 21 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 8 43 44 8 9 24 8 9 24 8 9 24 7 12 25 7 12 25 7 12 25 14 30 31 14 30 31 14 30 31 13 17 19 13 17 19 13 17 19 10 26 27 10 26 27 10 26 27 10 15 18 10 15 18 10 15 18 16 32 33 16 32 33 16 32 33 9 28 29 9 28 29 9 28 29 2 16 2 16 2 16 40 41 42 40 41 42 40 41 42 14 21 14 21 14 21 20 38 39 20 38 39 20 38 39 1 43 44 1 43 44 1 43 44 7 28 29 7 28 29 7 28 29 13 34 35 13 34 35 13 34 35 15 36 37 15 36 37 15 36 37 11 34 35 11 34 35 22 47 22 47 12 36 37 12 36 37 22 45 46 22 45 46 22 45 46 3 21 3 21 3 21 3 20 3 -165.5936 -45.9136 71.4338 175.4646 -54.9755 60.9656 51.9519 -178.4882 -62.5471 -67.2798 62.2801 178.2212 60.1526 -175.8888 -55.3107 -176.0886 -52.1301 68.4481 -57.546 66.4125 -173.0093 -52.2746 -174.3049 68.3941 -173.2268 64.7429 -52.5581 67.7883 -54.2419 -171.543 -53.1782 -174.0658 66.27 178.5707 57.683 -61.9812 61.589 -59.2987 -178.9629 53.6857 -68.8985 174.5365 -177.7302 59.6855 -56.8794 -61.6121 175.8037 59.2387 -61.8565 174.2745 62.6696 165.3068 41.4378 -70.1671 53.787 -70.082 178.3131 -168.3286 71.0597 -49.4488 -40.5108 -161.1225 78.369 70.9722 -49.6395 -170.148 55.851 -64.5822 178.1215 169.7494 49.3162 -67.9801 -70.4769 169.09 51.7936 153.6599 -26.6844 35.2352 -145.1091 -87.7796 91.8761 175.4952 -65.0871 56.0111 -60.8247 58.5931 179.6912 66.0796 -174.5027 -53.4045 61.4405 -110.225 -176.038 12.2965 -56.8339 131.5005 75.4132 -49.031 -164.4405 -42.6254 -167.0696 77.521 -163.9286 71.6272 -43.7822 -164.7441 76.8755 -44.693 -48.7311 -167.1115 71.32 72.2469 -46.1335 -167.7021 -53.6433 66.6097 -176.3774 69.2821 -170.4649 -53.4519 -175.4001 -55.1471 61.8658 55.1049 -66.1449 175.7931 177.2719 56.022 -62.0399 -65.9878 172.7624 54.7004 23.2133 -93.7873 145.207 144.2044 27.2037 -93.802 -95.7131 147.2862 26.2805 -62.9269 57.2895 176.6754 108.8872 -130.8964 -11.5106 5.7205 -178.7912 -165.512 9.9763 -177.9923 -58.4795 57.3687 2.3483 121.8611 -122.2907 55.1969 -64.5371 176.5692 179.4776 59.7436 -59.1501 -64.4793 175.7866 56.893 147.9058 -36.0636 -90.4016 85.6291 24.993 -158.9763 -177.1896 6.764 7.1347 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 292.2670999999998 AuxInfo=1/0/N:18,14,11,12,16,20,9,10,17,21,19,13,22,4,6,5,15,7,8,3,2,1/CRV:10.3,12.3,13.3,17.3,20.1,21.1/rA:48SO1O1CCCCCCCCCC3CC3CCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s5;s7s9;s4;s6;s8;s11s13;s2s7;s12s15;s8;s7;s1s8;s17;s13;s3s20s21;s4;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.936295 0.000000 4.996886 10.071205 0.000000 4.537341 4.883547 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4.497651 3.283534 5.077618 2.923184 2.873621 5.940114 6.262736 3.490355 4.206085 1.100266 4.789673 4.239304 5.085023 2.081541 3.753290 4.777572 2.798927 3.929577 5.241949 5.127699 3.785745 4.232835 5.554839 4.840406 2.286186 3.892706 7.018819 6.906848 3.777322 3.656037 4.997119 3.255488 4.640756 1.796552 0.000000 5.328291 7.226359 2.959041 4.405507 3.060611 5.053113 5.528334 2.913587 3.683971 4.571070 4.681990 6.484460 3.262764 4.580173 6.601332 7.167287 2.198639 6.580946 4.369646 1.109894 2.993407 2.145006 5.199343 2.371513 4.532111 4.537372 3.216655 4.186347 5.317995 5.781535 4.362063 6.629540 7.133308 5.329160 5.137826 7.232376 8.237947 2.539712 3.095016 7.151877 6.288385 7.387314 4.592655 5.104462 0.000000 5.136119 8.758309 2.602713 5.728628 4.302354 6.598922 6.971594 3.560964 4.762428 5.900015 5.958041 8.062594 3.951307 5.450177 8.167307 8.813827 2.199407 7.819574 4.691236 1.104094 3.441002 2.154765 6.327555 3.926829 6.212551 5.365847 4.079025 5.661885 6.484893 7.058413 5.792105 8.240749 8.598118 6.028977 5.940331 8.954960 9.858292 2.539121 2.496458 8.325358 7.347994 8.678435 4.761956 5.659698 1.777414 0.000000 4.498249 9.181924 2.628573 4.702502 4.390855 5.859504 7.052447 3.552074 5.852563 6.874068 3.742546 6.760668 2.145304 2.733314 8.150348 8.031475 3.944994 7.805268 4.573061 3.520731 1.097920 2.189637 5.305452 4.131325 5.626433 6.345706 6.013526 6.789104 7.872201 4.518391 3.513181 6.450253 7.124451 3.562305 2.374281 8.151415 8.973995 5.015367 4.094063 8.741214 7.333017 8.187141 5.489116 4.972462 3.899120 4.322250 0.000000 1.386869 9.515950 6.818741 5.409778 5.031896 6.833383 7.092550 3.829075 5.413089 6.844351 5.689475 7.836958 4.357216 4.668021 8.609026 9.023533 4.260922 6.691473 2.460739 5.630531 5.223085 5.815385 4.844595 5.929007 7.428018 4.793539 5.620707 7.565983 7.278007 6.186727 6.554852 8.257581 7.533515 3.923890 5.356646 9.781635 9.637214 4.571755 3.649697 7.279738 5.627073 7.156078 2.566283 2.769434 6.383950 6.142866 5.873611 0.000000 0.4666755 0.1551069 0.1489328 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 268 269 269 269 269 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 88110 LenC2= 15974 LenP2D= 50848. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 8.21D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 268 268 269 270 270 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1286.36519538515 -1286.42750582595 -0.062310440795 -1286.72484927184 -0.297343445891 -1286.76490903918 -0.040059767342 -1286.82264968068 -0.057740641502 -1286.82584267769 -0.003192997009 -1286.82617433601 -0.000331658317 -1286.82624401768 -0.000069681676 -1286.82625132754 -0.000007309855 -1286.82606504726 0.000186280283 -1286.82607267683 -0.000007629576 -1286.82607173771 0.000000939125 -1286.82607285782 -0.000001120114 -1286.82607289472 -0.000000036901 -1286.82607289637 -0.000000001649 -1286.82607289675 -0.000000000376 -1286.82607289671 0.000000000039 -1286.82607289675 -0.000000000037 -1286.82607290 18 1.282190014012e+03 -7.213565698025e+03 2.544498822553e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257206 IEndB= 257206 NGot= 402653184 MDV= 402491299 LenX= 402491299 LenY= 402412458 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. -1.37969579e+00 3.99886108e-01 1.35072736e+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 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.028615083 0.010564541 0.001585750 -0.050122524 -0.052640900 -0.030620031 0.073900401 0.011910055 -0.034623378 -0.000385864 0.004098613 -0.006996532 -0.001501747 -0.000496566 0.000921925 -0.001782959 -0.003255329 0.004181840 0.000752470 0.003667453 -0.015449051 0.002602482 -0.004279279 -0.008552887 0.002187418 -0.007906110 -0.002189267 -0.006468396 -0.008832034 -0.002007803 -0.005944437 0.004268504 0.002407427 0.002373443 0.007129746 0.001372671 -0.016272849 0.001653574 0.012946431 0.006354056 0.010615663 0.006851688 0.046458753 0.040299210 0.026363865 -0.004862870 0.013046599 0.000610490 0.001679279 -0.009288592 0.005393764 0.000923094 0.000626807 0.006779892 -0.023522134 -0.004931187 0.002180087 0.000072211 -0.009820364 -0.007222905 0.020031993 0.000615202 -0.013810240 -0.062354449 -0.011384671 0.025665402 -0.001660309 0.002627481 -0.005997857 -0.001797360 0.000653993 0.004348180 -0.001662217 -0.002510887 0.005245583 0.000732271 -0.000060377 -0.000278232 -0.004614321 0.001382394 0.000652729 0.000791912 0.002509401 -0.000899728 0.000433926 -0.000630891 0.000870741 -0.000589448 0.000228641 0.001088801 0.000568270 -0.002056901 -0.001570783 0.000477435 0.001843077 -0.000358664 0.000332346 -0.000718641 0.002722970 -0.002487054 -0.002212088 -0.000861443 0.000811612 -0.002884085 -0.002076215 -0.000010769 -0.002188251 -0.001664870 -0.002453701 -0.001452543 0.000322213 0.002326651 0.002691382 0.001539319 -0.002061100 0.003492854 -0.000855150 -0.003121658 -0.003579090 -0.001422187 0.003065401 -0.000686353 0.003445757 -0.003101602 0.004624772 0.003324704 0.002616153 -0.000138546 -0.001851735 0.004424827 -0.000856579 -0.000293581 -0.001839187 0.002313068 0.000392640 0.000866270 0.003426716 0.001477378 -0.000050680 0.005209551 0.001551210 -0.004730122 -0.006689036 0.015359084 0.073900401 0.013667616 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1286.84575047269 -1286.84577322325 -0.000022750558 -1286.84577328604 -0.000000062791 -1286.84577347343 -0.000000187390 -1286.84577352200 -0.000000048572 -1286.84577353383 -0.000000011828 -1286.84577353434 -0.000000000514 -1286.84577353441 -0.000000000070 -1286.84577353440 0.000000000011 -1286.84577353 9 1.281143553915e+03 -7.149978254649e+03 2.513263191168e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257206 IEndB= 257206 NGot= 402653184 MDV= 402491299 LenX= 402491299 LenY= 402412458 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.087105 -18.763225 -18.741238 -9.991444 -9.977314 -9.942818 -9.942585 -9.936105 -9.926089 -9.924990 -9.919306 -9.917544 -9.914176 -9.911783 -9.911534 -9.911077 -9.909466 -9.906162 -9.905971 -9.904845 -9.904572 -9.902863 -7.688812 -5.712151 -5.707631 -5.697098 -0.958490 -0.933235 -0.810871 -0.790439 -0.738256 -0.736012 -0.720992 -0.705162 -0.680882 -0.663723 -0.656313 -0.626631 -0.605700 -0.594839 -0.583957 -0.564825 -0.552604 -0.523835 -0.510343 -0.503989 -0.469107 -0.453661 -0.445677 -0.436664 -0.430667 -0.427659 -0.425009 -0.412830 -0.404033 -0.400177 -0.393988 -0.387074 -0.378142 -0.370764 -0.365397 -0.361466 -0.360442 -0.356536 -0.353771 -0.349268 -0.347809 -0.342708 -0.327847 -0.326200 -0.321561 -0.316789 -0.313099 -0.307269 -0.305603 -0.302452 -0.296414 -0.292220 -0.287665 -0.283247 -0.274738 -0.261296 -0.229676 -0.208835 -0.200524 -0.188220 -0.088671 -0.071369 -0.013359 0.006585 0.018302 0.052272 0.060426 0.064326 0.073729 0.083357 0.083811 0.090360 0.095394 0.100250 0.106667 0.109850 0.115775 0.116887 0.121683 0.123249 0.126049 0.130106 0.134100 0.139681 0.145903 0.147003 0.149987 0.151523 0.160677 0.163690 0.167270 0.172539 0.173568 0.178924 0.186912 0.189795 0.191481 0.195326 0.204925 0.208426 0.210586 0.215361 0.218448 0.226594 0.228582 0.233408 0.238468 0.248741 0.253639 0.256784 0.265366 0.279604 0.281357 0.284353 0.294809 0.298983 0.305656 0.306571 0.313362 0.331051 0.333749 0.335996 0.341906 0.345268 0.352587 0.358216 0.362844 0.364741 0.369498 0.376092 0.381960 0.395704 0.399349 0.413721 0.418581 0.428240 0.428658 0.437288 0.445450 0.457068 0.458338 0.463734 0.470175 0.473845 0.477384 0.484281 0.493983 0.498450 0.506788 0.511349 0.525302 0.528414 0.536520 0.547700 0.551836 0.557596 0.561957 0.574021 0.587371 0.594805 0.600686 0.607427 0.618438 0.632396 0.647615 0.659929 0.686460 0.701649 0.707554 0.725134 0.726690 0.755458 0.786726 0.806137 0.813047 0.831926 0.843264 0.851655 0.859918 0.863926 0.873290 0.881712 0.890132 0.903794 0.927903 0.937893 0.948392 0.951631 0.959590 0.973607 0.978640 0.999848 1.009237 1.017859 1.036026 1.040140 1.059806 1.069740 1.079752 1.096786 1.106933 1.120660 1.128263 1.144759 1.150296 1.153406 1.168311 1.170522 1.188209 1.196646 1.225022 1.227789 1.246107 1.264914 1.288010 1.293454 1.312389 1.329127 1.354503 1.377079 1.433445 1.451813 1.464835 1.484752 1.602134 1.617662 1.699802 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6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 1 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 0.74104 1.22737 0.97731 1.00927 1.07096 0.90317 1.79617 1.80705 1.79255 0.21199 0.21025 0.21178 0.66259 0.80301 0.62662 0.58401 0.88273 0.49465 1.13254 0.85913 0.97920 0.85415 1.14932 1.22202 0.99694 0.31501 0.34228 0.32570 1.13255 0.85913 0.97727 0.86597 1.01092 1.30356 1.04562 0.27751 0.43632 0.32089 1.17431 0.81391 0.71737 0.60192 0.86423 0.85932 0.89591 0.03858 0.03805 0.10385 1.17438 0.81392 0.71769 0.62620 0.83424 0.86210 0.89460 -0.01833 0.06374 0.15125 1.17433 0.81393 0.71608 0.62741 0.86998 0.85126 0.89352 0.03572 0.02295 0.15249 1.17433 0.81385 0.72011 0.54152 0.86159 0.87735 0.85145 -0.06689 -0.01627 -0.06787 1.17437 0.81376 0.71571 0.60249 0.86405 0.86617 0.84050 0.04007 -0.11027 -0.09940 1.17427 0.81411 0.71792 0.66616 0.86850 0.88103 0.91118 0.12162 0.15936 0.20759 1.17429 0.81413 0.71979 0.67217 0.85975 0.89669 0.90392 0.11256 0.17096 0.20104 1.17429 0.81414 0.72123 0.65902 0.85642 0.88685 0.91251 0.08035 0.15924 0.22265 1.17427 0.81418 0.71909 0.65835 0.84919 0.90186 0.91177 0.09255 0.19418 0.22230 1.17452 0.81375 0.75913 0.42178 0.82617 0.89387 0.80731 -0.03157 -0.22669 0.05477 1.17423 0.81411 0.71840 0.71733 0.87054 0.89659 0.91807 0.15701 0.14422 0.21635 1.17473 0.81366 0.79387 0.39251 0.84489 0.89245 0.68360 0.11235 0.07698 0.17102 1.17427 0.81415 0.72281 0.64954 0.90171 0.85821 0.91603 0.15508 0.10234 0.21705 1.17426 0.81413 0.71686 0.68159 0.91061 0.88666 0.87202 0.17454 0.17418 0.08775 1.17423 0.81423 0.72092 0.73054 0.92568 0.92647 0.85661 0.24452 0.25302 0.14756 1.17436 0.81406 0.70802 0.87708 0.81494 0.94252 0.86384 0.19710 0.34319 0.17004 1.17424 0.81414 0.72303 0.65811 0.91628 0.88672 0.88354 0.21444 0.15688 0.12506 1.17438 0.81393 0.74717 0.61502 0.85363 0.92064 0.84660 0.16471 0.20864 0.20058 1.17465 0.81388 0.79316 0.35122 0.78074 0.89859 0.77809 0.08574 0.04169 0.10688 0.51818 0.26634 0.51462 0.25961 0.51485 0.26241 0.51720 0.26189 0.51607 0.26674 0.51281 0.26843 0.51243 0.25904 0.51561 0.25884 0.51302 0.26519 0.51552 0.24857 0.51490 0.26722 0.51144 0.24426 0.51345 0.25757 0.50557 0.24386 0.50712 0.24369 0.51584 0.27766 0.50916 0.24379 0.50918 0.24628 0.51285 0.25990 0.51228 0.25685 0.51246 0.20970 0.51546 0.20288 0.50857 0.26129 0.50848 0.24576 0.51074 0.23468 0.49447 0.40261 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 S O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.012516 -0.176285 -0.229760 -0.107451 -0.119803 -0.157671 0.310820 0.292553 -0.521746 -0.525281 -0.486694 -0.537726 0.506973 -0.626849 0.043937 -0.511175 -0.492586 -0.793796 -0.905153 -0.552446 -0.545313 0.175359 0.215482 0.225768 0.222739 0.220904 0.217186 0.218761 0.228533 0.225550 0.221792 0.235909 0.217877 0.244291 0.228981 0.250568 0.249187 0.206494 0.247043 0.244538 0.227244 0.230872 0.277842 0.281654 0.230150 0.245753 0.254573 0.102921 0.00000 -1.35306002e+00 2.71342501e-01 1.65218668e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4391 0.6897 4.1994 5.4716 -188.9628 -133.7540 -142.9305 -15.5570 4.0105 -3.8081 -33.7470 21.4618 12.2853 -15.5570 4.0105 -3.8081 -130.5808 13.4418 -35.7400 -5.2129 40.9625 84.3058 -51.1062 -11.7417 -23.5886 18.0810 -8706.2881 -1466.0975 -1720.4852 -342.2506 -113.9669 48.8328 14.2383 -46.4789 -31.2379 -1443.6877 -1758.5529 -539.8550 -45.1952 -90.7729 -72.6354 0 -1286.8457735 8.018E-9 4.502E-5 -25.0900987,15.9563051,9.1337936,-11.5662315,2.981736,-2.8312035 C01 [X(C19H26O2S1)] -1.35306 0.2713425 1.6521867 @ -0.000036929 -0.000059520 0.000005796 -0.000089058 -0.000068592 -0.000035451 0.000026893 0.000025790 -0.000075989 0.000061561 0.000011978 -0.000082700 -0.000029814 0.000019518 0.000090561 -0.000032011 -0.000059592 0.000079360 0.000004156 -0.000005469 -0.000079902 0.000017673 0.000074479 -0.000050061 0.000052677 0.000014907 -0.000007569 -0.000065213 -0.000011991 0.000009249 0.000023109 0.000017294 0.000011341 0.000014814 0.000049612 -0.000037663 -0.000037018 -0.000058939 -0.000041755 -0.000028503 0.000052106 0.000034159 0.000156568 0.000116489 0.000072075 -0.000065219 0.000015141 0.000024415 -0.000020691 -0.000022466 0.000059539 -0.000060763 0.000000584 0.000074355 -0.000023657 -0.000042635 0.000026802 0.000062239 -0.000000041 -0.000136697 0.000040755 -0.000035140 -0.000137567 -0.000081654 -0.000010861 0.000223185 -0.000023527 -0.000007644 0.000026807 -0.000026251 -0.000002888 -0.000015315 -0.000013539 0.000012248 -0.000047635 -0.000003451 0.000018435 -0.000042688 0.000004399 -0.000005778 0.000000481 0.000021761 -0.000015265 0.000018275 0.000013659 0.000029795 0.000003224 0.000015207 -0.000021717 -0.000004162 -0.000010130 -0.000009182 0.000009372 -0.000007962 -0.000026520 0.000020645 -0.000011793 -0.000021067 -0.000019603 -0.000010754 -0.000015006 -0.000008408 -0.000008380 -0.000014420 -0.000000834 0.000018849 -0.000018421 0.000012166 0.000014908 -0.000015001 -0.000009174 0.000020374 0.000018976 0.000010328 0.000022626 0.000025999 0.000014113 0.000023541 0.000020129 -0.000001888 -0.000004720 -0.000005086 -0.000029406 0.000018958 -0.000039952 -0.000007416 0.000032762 0.000027218 0.000003286 0.000028334 0.000011505 -0.000010552 0.000002274 0.000021614 0.000025083 -0.000030073 0.000027221 0.000015216 -0.000008198 -0.000028845 0.000033553 0.000031211 0.000011003 -0.000020950 292.2670999999998 AuxInfo=1/0/N:18,14,11,12,16,20,9,10,17,21,19,13,22,4,6,5,15,7,8,3,2,1/CRV:10.3,12.3,13.3,17.3,20.1,21.1/rA:48SO1O1CCCCCCCCCC3CC3CCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s5;s7s9;s4;s6;s8;s11s13;s2s7;s12s15;s8;s7;s1s8;s17;s13;s3s20s21;s4;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000146141 EM64L-G09RevD.01 2-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C19H26O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 292.2670999999998 0 1 AuxInfo=1/0/N:18,14,11,12,16,20,9,10,17,21,19,13,22,4,6,5,15,7,8,3,2,1/CRV:10.3,12.3,13.3,17.3,20.1,21.1/rA:48SO1O1CCCCCCCCCC3CC3CCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s5;s7s9;s4;s6;s8;s11s13;s2s7;s12s15;s8;s7;s1s8;s17;s13;s3s20s21;s4;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15387.inp" -scrdir="/scratch/" chk=000146141-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 000146141 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 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000766 0.000142 0.049155 0.014906 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.759135e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2068.7257472901 280 644 280 86 86 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 48 48 48 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 0 292.2670999999998 AuxInfo=1/0/N:18,14,11,12,16,20,9,10,17,21,19,13,22,4,6,5,15,7,8,3,2,1/CRV:10.3,12.3,13.3,17.3,20.1,21.1/rA:48SO1O1CCCCCCCCCC3CC3CCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s5;s7s9;s4;s6;s8;s11s13;s2s7;s12s15;s8;s7;s1s8;s17;s13;s3s20s21;s4;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.203663 0.000000 5.511578 9.862239 0.000000 4.736643 4.958364 6.120914 0.000000 4.279281 5.290217 5.164289 1.573264 0.000000 6.241866 3.578057 7.098887 1.542237 2.511247 0.000000 6.735475 2.497677 7.968323 2.579428 2.998949 1.558886 0.000000 2.868383 6.856965 4.298093 2.630242 1.594480 3.954283 4.507269 0.000000 4.988513 4.600999 6.235523 2.590338 1.558517 2.936572 2.542145 2.646061 0.000000 6.458271 3.088750 7.292449 3.043130 2.598152 2.528140 1.541720 4.034639 1.555137 0.000000 4.786027 6.135827 5.669105 1.546930 2.591890 2.560020 3.954962 3.044411 3.971471 4.482276 0.000000 7.304745 3.691619 8.300500 2.693512 3.990156 1.552577 2.454534 5.303159 4.425553 3.822461 3.163758 0.000000 3.113389 7.601185 3.661125 2.916123 2.494289 4.293948 5.278133 1.537543 3.926666 5.088620 2.476561 5.398090 0.000000 3.594334 7.490084 4.908639 2.575583 3.014807 3.945975 5.154485 2.582979 4.482442 5.408601 1.557875 4.674011 1.512842 0.000000 8.238387 1.253600 9.064510 3.819693 4.381299 2.393355 1.541884 5.942692 3.961664 2.628565 4.940970 2.476132 6.565888 6.327445 0.000000 8.561339 2.493111 9.291217 3.898759 4.885727 2.425612 2.502411 6.373623 4.919346 3.844847 4.600773 1.557011 6.661209 6.118797 1.547061 0.000000 3.339186 7.599333 3.666727 4.022066 2.630249 5.134528 5.465278 1.559125 3.157792 4.587719 4.469409 6.595812 2.544408 3.933203 6.861461 7.493091 0.000000 6.626900 3.219844 8.902809 3.155214 3.742772 2.617278 1.563084 4.968343 3.129765 2.555976 4.546796 3.076837 5.846571 5.562453 2.457320 3.232728 6.026704 0.000000 1.911326 7.315741 5.531862 3.142613 2.571394 4.542637 4.870197 1.558933 3.123936 4.562596 3.689472 5.735166 2.552207 3.063613 6.393004 6.852546 2.514819 4.829086 0.000000 4.539723 8.007658 2.453412 4.677213 3.320594 5.598689 6.099450 2.604888 4.018806 5.176303 4.854549 7.031971 2.921529 4.396822 7.316077 7.862743 1.541288 6.960517 3.909911 0.000000 3.867338 8.500425 2.403731 4.084706 3.498745 5.292731 6.327723 2.554219 4.881582 5.996864 3.456713 6.383628 1.371713 2.512137 7.519267 7.586773 2.854608 7.069267 3.705214 2.545555 0.000000 4.521993 8.817267 1.268606 4.936724 3.937782 5.986285 6.812457 3.032762 5.037968 6.162745 4.620867 7.243794 2.517137 3.889831 7.986115 8.261042 2.529890 7.677505 4.316605 1.528904 1.478211 0.000000 4.416645 5.230472 6.833882 1.110201 2.201884 2.165789 2.785044 2.921145 2.843323 3.392623 2.160055 3.000771 3.368938 2.854130 4.101498 4.215838 4.380058 2.757028 2.838848 5.314902 4.684325 5.609283 0.000000 5.024889 5.314986 4.637275 2.161569 1.113652 2.693363 3.340251 2.173994 2.162928 2.818820 2.803444 4.150480 2.671360 3.342540 4.476420 4.922898 2.808915 4.429378 3.501405 2.941217 3.291717 3.520891 3.084365 0.000000 6.685809 3.660052 6.627485 2.141274 2.641073 1.116050 2.151647 4.113513 3.166166 2.656318 2.826743 2.146869 4.334352 4.198382 2.646053 2.688125 5.087124 3.535974 5.030613 5.245408 5.088765 5.617249 3.058877 2.340099 0.000000 4.637034 4.978899 6.883589 2.908262 2.198930 3.419369 2.855899 2.893307 1.107722 2.188018 4.330036 4.752152 4.271416 4.694101 4.340426 5.301523 3.502178 2.844625 2.772111 4.663940 5.375845 5.647434 2.719987 3.089064 3.934534 0.000000 5.175233 5.228670 5.922657 3.543916 2.194400 3.912568 3.485963 2.866981 1.105580 2.170533 4.776062 5.433597 4.238801 5.097267 4.771879 5.831977 2.783822 4.120830 3.474517 3.539588 4.970074 4.803280 3.866437 2.484399 3.927474 1.770808 0.000000 7.022945 3.122340 6.985995 3.466998 2.897410 2.792438 2.175013 4.355333 2.190675 1.108534 4.697374 4.061897 5.251860 5.680472 2.810231 3.941787 4.731564 3.506511 5.191107 4.984925 5.951037 5.964291 4.088993 2.670098 2.452384 3.097377 2.468204 0.000000 7.061048 3.038522 8.133624 4.040450 3.548652 3.503761 2.194639 4.837161 2.196394 1.106037 5.529110 4.631888 6.032895 6.399624 2.972426 4.407854 5.219371 2.746503 5.172058 5.888732 6.947853 7.014570 4.206010 3.831875 3.692588 2.485845 2.519810 1.776636 0.000000 5.406872 6.298187 6.653751 2.185878 3.545019 2.845957 4.260617 4.036456 4.770468 5.098992 1.106792 2.881244 3.443296 2.192413 5.053521 4.424274 5.517664 4.653854 4.417466 5.955402 4.401833 5.653883 2.452624 3.823757 3.292359 5.002703 5.678267 5.384498 6.101323 0.000000 5.530151 6.152231 5.285405 2.183099 2.900127 2.744385 4.231756 3.474754 4.307681 4.653907 1.109554 3.325987 2.749908 2.183147 5.016942 4.606262 4.673385 5.131722 4.457913 4.704843 3.342543 4.370265 3.078496 2.662533 2.563940 4.897947 4.989156 4.604045 5.752598 1.782943 0.000000 7.590469 4.537506 8.140217 3.096597 4.425517 2.223717 3.434570 5.610185 5.141963 4.657128 3.024058 1.103370 5.403911 4.550207 3.384912 2.220796 6.918322 4.155816 6.180174 7.183295 6.242955 7.181562 3.564187 4.414098 2.447079 5.565023 6.096205 4.726886 5.554895 2.583508 2.951570 0.000000 7.149009 4.223733 8.847004 2.930140 4.374398 2.208538 2.858123 5.526565 4.764834 4.316526 3.387677 1.106173 5.644667 4.745987 3.039861 2.211619 6.927293 2.887769 5.663888 7.552968 6.759917 7.739259 2.825581 4.772096 3.082569 4.843224 5.844181 4.784418 5.023096 2.870653 3.846014 1.779816 0.000000 3.051270 7.782153 5.688820 2.872196 3.420705 4.319036 5.359383 2.848095 4.688655 5.693611 2.194524 4.957851 2.175721 1.106885 6.609205 6.433703 4.259195 5.450958 2.717284 5.025503 3.303426 4.637290 2.706163 4.029916 4.810088 4.636690 5.365868 6.154988 6.589706 2.501575 3.097345 4.968020 4.786465 0.000000 4.214737 8.317618 4.894153 3.528414 4.013770 4.746472 6.079974 3.528420 5.526393 6.391346 2.199005 5.277332 2.165208 1.104546 7.135329 6.752962 4.706836 6.543166 4.049711 4.928119 2.623273 4.093468 3.857486 4.155023 4.884245 5.790585 6.097809 6.566896 7.415831 2.546445 2.487373 4.937231 5.367321 1.782252 0.000000 9.202114 2.803081 9.301019 4.467945 5.336371 2.976397 3.239319 6.840202 5.466637 4.338918 4.978911 2.217896 7.007987 6.527367 2.160508 1.107393 7.867601 4.231376 7.517614 8.029028 7.773887 8.370212 4.987571 5.143036 2.818489 6.017015 6.273387 4.150006 4.941468 4.853508 4.734748 2.427163 3.082029 6.995530 7.056151 0.000000 9.281399 2.837899 10.342041 4.743268 5.826965 3.368890 3.266527 7.274754 5.778071 4.680510 5.414443 2.253872 7.571000 6.909862 2.193018 1.104886 8.448060 3.569684 7.598197 8.901838 8.556250 9.293787 4.869152 5.962794 3.770986 6.016232 6.723070 4.887770 5.086396 5.070248 5.517312 2.847035 2.461124 7.110729 7.523329 1.771180 0.000000 3.937041 7.204881 4.549705 4.298211 2.789074 5.213323 5.223307 2.196149 2.720823 4.126438 5.066708 6.735708 3.491184 4.758011 6.610293 7.451262 1.105098 5.731591 2.845151 2.184380 3.918739 3.489271 4.582269 3.040443 5.194760 3.012510 2.055958 4.320290 4.562111 6.088980 5.300295 7.205170 7.071984 5.002166 5.632239 7.863392 8.380734 0.000000 2.741070 8.590790 3.771487 4.787976 3.546670 6.038507 6.380701 2.165840 4.055890 5.556617 5.099365 7.445735 2.904049 4.262497 7.828441 8.430285 1.107315 6.770085 2.574393 2.161338 3.096738 2.789716 4.979898 3.847986 6.082912 4.174243 3.691931 5.789663 6.123988 6.088391 5.406816 7.752200 7.670957 4.410958 4.944722 8.857603 9.347615 1.772208 0.000000 7.339986 3.049981 9.645552 4.166060 4.510288 3.553049 2.189555 5.721847 3.563720 2.795248 5.609710 3.992031 6.748205 6.587388 2.721776 3.789404 6.601943 1.104794 5.528547 7.558648 7.943823 8.425256 3.788441 5.157253 4.330989 3.200853 4.381548 3.745409 2.531085 5.755155 6.149483 5.092030 3.843308 6.460106 7.594391 4.738966 3.983990 6.139233 7.340149 0.000000 5.655116 4.246637 8.458896 2.898402 3.360173 2.938693 2.222866 4.309334 2.803399 2.817927 4.293635 3.626298 5.272914 5.037627 3.449442 4.134038 5.394196 1.103475 3.911042 6.499896 6.560491 7.202202 2.224898 4.257131 3.907586 2.205996 3.793638 3.868964 3.059479 4.480140 5.042860 4.611882 3.315560 4.775316 6.072024 5.114106 4.528450 5.127403 6.013915 1.786868 0.000000 7.111814 3.509609 9.540314 3.510667 4.455420 2.881025 2.232683 5.636264 4.109654 3.532624 4.665156 2.761031 6.311063 5.766400 2.663425 2.947344 6.843848 1.104699 5.430505 7.758500 7.562452 8.324856 3.013509 5.121063 3.888192 3.825042 5.149174 4.372228 3.785284 4.506482 5.291126 3.813271 2.256315 5.588451 6.655686 4.043239 3.002391 6.661345 7.551888 1.784414 1.781066 0.000000 2.474661 7.251711 6.071647 3.740834 2.941303 4.943067 4.929167 2.189256 2.925572 4.398740 4.579518 6.213421 3.491405 4.127388 6.469856 7.152061 2.625055 4.767289 1.102380 4.151854 4.535459 4.873892 3.379626 3.887488 5.441416 2.346492 3.085312 5.109164 4.792188 5.311111 5.306653 6.800085 6.143353 3.792821 5.134662 7.858594 7.870747 2.525681 2.653586 5.268522 3.810326 5.507012 0.000000 2.471900 6.940542 6.312024 2.709527 2.716354 4.090004 4.460997 2.222326 3.284005 4.497651 3.283534 5.077618 2.923184 2.873621 5.940114 6.262735 3.490355 4.206084 1.100266 4.789673 4.239304 5.085023 2.081541 3.753290 4.777572 2.798927 3.929577 5.241949 5.127699 3.785745 4.232835 5.554839 4.840405 2.286186 3.892706 7.018819 6.906848 3.777323 3.656037 4.997118 3.255488 4.640756 1.796552 0.000000 5.328291 7.226359 2.959040 4.405507 3.060611 5.053113 5.528334 2.913586 3.683971 4.571070 4.681989 6.484460 3.262764 4.580173 6.601332 7.167287 2.198639 6.580946 4.369646 1.109894 2.993407 2.145006 5.199343 2.371512 4.532111 4.537372 3.216656 4.186347 5.317995 5.781535 4.362063 6.629540 7.133307 5.329161 5.137826 7.232375 8.237947 2.539712 3.095016 7.151877 6.288385 7.387314 4.592655 5.104462 0.000000 5.136119 8.758309 2.602713 5.728629 4.302354 6.598922 6.971595 3.560964 4.762429 5.900015 5.958041 8.062594 3.951308 5.450177 8.167307 8.813827 2.199407 7.819574 4.691236 1.104095 3.441002 2.154765 6.327555 3.926829 6.212552 5.365847 4.079025 5.661885 6.484893 7.058414 5.792105 8.240750 8.598118 6.028977 5.940331 8.954959 9.858293 2.539121 2.496458 8.325357 7.347994 8.678434 4.761956 5.659698 1.777414 0.000000 4.498249 9.181924 2.628573 4.702502 4.390855 5.859504 7.052447 3.552073 5.852562 6.874068 3.742546 6.760668 2.145303 2.733313 8.150349 8.031475 3.944994 7.805267 4.573060 3.520730 1.097919 2.189637 5.305452 4.131325 5.626433 6.345706 6.013526 6.789103 7.872201 4.518391 3.513181 6.450253 7.124451 3.562305 2.374281 8.151415 8.973996 5.015366 4.094063 8.741213 7.333017 8.187141 5.489115 4.972462 3.899120 4.322250 0.000000 1.386869 9.515949 6.818741 5.409778 5.031895 6.833382 7.092549 3.829075 5.413089 6.844351 5.689475 7.836958 4.357216 4.668022 8.609026 9.023532 4.260921 6.691473 2.460739 5.630530 5.223086 5.815385 4.844595 5.929006 7.428018 4.793538 5.620706 7.565983 7.278007 6.186727 6.554852 8.257581 7.533514 3.923890 5.356646 9.781634 9.637214 4.571754 3.649696 7.279738 5.627072 7.156078 2.566282 2.769434 6.383949 6.142866 5.873611 0.000000 C19H26O2S 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 0 292.2670999999998 AuxInfo=1/0/N:18,14,11,12,16,20,9,10,17,21,19,13,22,4,6,5,15,7,8,3,2,1/CRV:10.3,12.3,13.3,17.3,20.1,21.1/rA:48SO1O1CCCCCCCCCC3CC3CCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s5;s7s9;s4;s6;s8;s11s13;s2s7;s12s15;s8;s7;s1s8;s17;s13;s3s20s21;s4;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4666755 0.1551069 0.1489328 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= 88110 LenC2= 15974 LenP2D= 50848. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 8.21D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 266 267 267 268 268 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1286.39827225492 -1286.40766475480 -0.009392499883 -1286.68325960193 -0.275594847134 -1286.73887657955 -0.055616977614 -1286.83746670491 -0.098590125361 -1286.84454538636 -0.007078681451 -1286.84581509116 -0.001269704799 -1286.84607939570 -0.000264304543 -1286.84611146633 -0.000032070632 -1286.84589735645 0.000214109881 -1286.84590412241 -0.000006765956 -1286.84590092330 0.000003199105 -1286.84590478921 -0.000003865905 -1286.84590496625 -0.000000177043 -1286.84590497247 -0.000000006219 -1286.84590497297 -0.000000000499 -1286.84590497315 -0.000000000182 -1286.84590497312 0.000000000030 -1286.84590497 18 1.281142804503e+03 -7.149977283151e+03 2.513262826385e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 257674 IEndB= 257674 NGot= 402653184 MDV= 402490831 LenX= 402490831 LenY= 402411990 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 402652420 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= 820000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 3.32D+02 1.07D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 1.13D+02 2.17D+00. 144 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 3.03D-01 3.62D-02. 144 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 1.46D-04 8.00D-04. 74 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 1.15D-08 5.10D-06. 4 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 8.25D-13 9.19D-08. 2 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 2.24D-15 3.42D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 656 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.824 11.920 200.408 -1.932 0.499 191.256 414.036 52.415 389.364 -16.805 6.629 331.681 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10281.200S Mon Oct 2 21:48:21 2017 -88.08708 -18.76322 -18.74125 -9.99144 -9.97733 -9.94281 -9.94260 -9.93613 -9.92610 -9.92500 -9.91934 -9.91757 -9.91417 -9.91178 -9.91156 -9.91109 -9.90947 -9.90617 -9.90600 -9.90484 -9.90458 -9.90288 -7.68879 -5.71213 -5.70761 -5.69707 -0.95849 -0.93325 -0.81088 -0.79044 -0.73826 -0.73602 -0.72099 -0.70516 -0.68089 -0.66372 -0.65632 -0.62663 -0.60570 -0.59484 -0.58396 -0.56483 -0.55261 -0.52384 -0.51035 -0.50400 -0.46911 -0.45367 -0.44568 -0.43667 -0.43068 -0.42766 -0.42501 -0.41283 -0.40404 -0.40017 -0.39399 -0.38708 -0.37814 -0.37076 -0.36541 -0.36147 -0.36044 -0.35654 -0.35377 -0.34927 -0.34781 -0.34271 -0.32785 -0.32621 -0.32156 -0.31679 -0.31310 -0.30727 -0.30560 -0.30245 -0.29641 -0.29222 -0.28767 -0.28325 -0.27474 -0.26130 -0.22969 -0.20882 -0.20052 -0.18824 -0.08869 -0.07137 -0.01333 0.00659 0.01830 0.05227 0.06043 0.06432 0.07372 0.08334 0.08380 0.09035 0.09539 0.10024 0.10666 0.10984 0.11576 0.11688 0.12167 0.12324 0.12604 0.13010 0.13410 0.13967 0.14589 0.14700 0.14998 0.15152 0.16067 0.16368 0.16726 0.17254 0.17356 0.17892 0.18691 0.18979 0.19147 0.19531 0.20492 0.20842 0.21058 0.21535 0.21845 0.22658 0.22858 0.23340 0.23845 0.24873 0.25363 0.25677 0.26534 0.27960 0.28135 0.28434 0.29480 0.29897 0.30565 0.30656 0.31335 0.33105 0.33374 0.33596 0.34189 0.34525 0.35258 0.35822 0.36285 0.36474 0.36949 0.37608 0.38196 0.39570 0.39934 0.41371 0.41859 0.42822 0.42865 0.43728 0.44543 0.45704 0.45832 0.46370 0.47016 0.47382 0.47737 0.48426 0.49397 0.49844 0.50678 0.51132 0.52529 0.52836 0.53648 0.54766 0.55180 0.55756 0.56191 0.57398 0.58735 0.59480 0.60065 0.60741 0.61838 0.63234 0.64762 0.65990 0.68646 0.70165 0.70756 0.72513 0.72667 0.75542 0.78674 0.80609 0.81309 0.83190 0.84324 0.85163 0.85990 0.86392 0.87329 0.88169 0.89011 0.90377 0.92790 0.93788 0.94839 0.95163 0.95958 0.97361 0.97863 0.99984 1.00921 1.01786 1.03602 1.04013 1.05980 1.06971 1.07975 1.09678 1.10692 1.12063 1.12825 1.14475 1.15030 1.15340 1.16832 1.17052 1.18820 1.19665 1.22503 1.22778 1.24610 1.26489 1.28802 1.29345 1.31237 1.32914 1.35449 1.37708 1.43345 1.45181 1.46483 1.48476 1.60213 1.61766 1.69978 1.70430 5.12560 5.14160 5.21268 7.34942 22.36930 22.44426 22.52103 22.55823 22.58546 22.59023 22.59561 22.61085 22.62002 22.64005 22.65450 22.67218 22.67906 22.68402 22.69430 22.72739 22.74239 22.75061 22.76063 41.54598 41.56598 191.57825 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 S O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.012371 -0.176251 -0.229740 -0.108210 -0.119564 -0.157975 0.310890 0.292376 -0.521632 -0.525323 -0.486732 -0.537553 0.506384 -0.626454 0.043806 -0.511042 -0.492294 -0.793668 -0.904975 -0.552558 -0.545281 0.175354 0.215728 0.225843 0.222825 0.220905 0.217202 0.218799 0.228520 0.225576 0.221862 0.235913 0.217854 0.244254 0.228941 0.250541 0.249153 0.206447 0.247031 0.244515 0.227249 0.230834 0.277733 0.281654 0.230198 0.245768 0.254612 0.102853 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 S O O C C C C C C C C C C C C C C C C C C C 0.090482 -0.176251 -0.229740 0.107518 0.106279 0.064850 0.310890 0.292376 -0.083524 -0.078004 -0.039294 -0.083786 0.506384 -0.153258 0.043806 -0.011348 -0.038816 -0.091070 -0.345587 -0.076592 -0.290669 0.175354 0.00000 1.23498453e+00 1.70609640e+00 4.43108515e-01 2.58824181e+02 1.19200360e+01 2.00408194e+02 -1.93221288e+00 4.99077183e-01 1.91255951e+02 0.0005 0.0006 0.0013 5.8154 7.0503 13.7506 36.2841 48.4398 59.3483 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.2712 48.3597 59.3385 88.3820 90.5803 126.6839 137.3006 156.5722 162.1542 167.5151 183.7707 192.3985 214.6306 223.6399 257.2261 275.7346 285.1649 295.5189 303.2457 338.6630 357.9105 370.1751 387.2706 405.2019 416.2529 463.2314 466.7511 484.2989 508.1500 527.6197 538.2873 561.1059 572.1454 583.3979 619.8413 641.0260 665.0318 678.7880 703.8274 753.3581 775.2348 801.2316 818.7393 825.7943 833.5814 839.1049 861.2268 885.2344 895.7445 906.2843 916.5738 933.6702 945.0252 968.9142 982.4262 988.2355 997.3316 1004.6694 1016.4087 1033.1727 1045.6870 1061.9673 1066.3315 1072.9907 1079.6322 1088.4969 1105.1818 1118.2257 1132.8453 1146.7744 1158.4916 1166.3822 1178.0380 1188.6478 1196.7330 1207.2848 1220.3138 1237.8823 1243.8721 1244.7114 1256.6100 1263.0065 1274.5368 1276.9158 1279.8758 1290.0353 1299.0743 1308.3877 1319.4020 1321.3768 1325.5263 1327.7595 1337.4612 1345.2000 1347.1494 1356.8769 1371.7813 1381.7393 1429.0967 1445.9518 1446.8714 1459.9081 1463.3180 1470.8036 1472.0342 1478.8038 1481.5994 1488.5387 1493.0399 1588.1957 1629.5894 1656.0961 2435.2216 2906.6740 2933.1734 2963.4921 2972.4765 2975.4167 2980.0783 2982.3271 2987.3225 2991.1771 2993.8198 2999.8528 3006.1223 3031.2705 3034.4910 3041.7540 3047.9476 3052.1561 3058.0267 3058.5115 3065.8618 3072.9191 3079.5827 3082.2276 3104.6200 3120.7536 8.0724 4.0307 7.0001 5.3233 3.8831 4.3153 3.7278 2.0276 3.4124 1.1453 1.9452 2.6065 2.4550 2.6782 2.7627 2.2329 3.7639 2.6956 2.6094 2.9834 2.8432 2.6065 3.0933 2.9159 3.6212 3.6416 3.0347 3.6417 2.8411 2.6412 2.3100 3.2192 3.9837 2.6689 4.2825 3.8793 3.2289 3.3105 2.9945 2.5348 2.8412 2.0199 1.9352 1.8102 2.0632 1.5583 1.8319 1.8632 1.6695 1.6063 2.0336 1.8822 2.1065 2.0061 2.0961 2.0595 1.8919 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1.5658 1.8090 1.8933 1.3137 1.2069 1.5236 1.3568 1.4569 1.2705 1.6282 1.2975 1.2189 1.3879 1.2963 1.3401 1.5436 1.6922 1.3301 1.3608 1.6183 1.3460 1.2255 1.2967 1.9726 1.4189 1.2761 1.3603 1.3604 1.5090 1.3481 1.6029 1.5120 1.6705 2.2389 1.5856 1.5687 1.3374 1.2989 1.3344 1.3512 1.3488 1.3731 1.3816 1.3690 1.4019 1.4151 1.3966 1.4084 14.8280 12.2112 19.5166 3.6282 5.3814 5.4797 5.5296 5.5924 5.5631 5.5549 5.5092 5.5098 5.5984 5.6028 5.6197 5.6738 5.7352 5.9575 5.9740 6.0206 6.0328 6.0534 6.0727 6.0648 6.1309 6.1412 6.1549 6.2858 6.2619 3.5274 0.4271 2.4452 4.0268 2.1382 3.2404 1.2445 0.8264 2.8343 20.6086 0.7411 0.7630 1.8358 0.7052 0.2047 0.0937 3.4365 1.1035 0.9114 1.4283 2.3672 1.2044 1.4769 2.2466 2.1014 0.8916 1.4172 2.3696 1.7198 2.8349 0.8513 3.3569 3.7682 3.3333 0.7593 1.0660 2.6015 10.4295 6.9675 10.3091 4.3314 0.5099 9.2719 3.0049 4.1595 1.0915 12.3869 12.5701 9.7554 7.4110 8.8742 2.6469 1.9881 12.7421 5.1511 6.0649 9.9371 10.6077 30.1234 8.6594 12.6552 0.2258 6.1898 1.1816 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