Gaussian 09 GINC-KIMIK2024 CBGUSER 000287598 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 276.20149999999984 0 1 AuxInfo=1/0/N:22,15,20,10,18,9,8,14,16,19,17,21,13,7,4,6,11,12,5,1,2,3/CRV:3.3,5.3,10.3,11.3,12.3,13.3,18.3,21.1/rA:46OO1OCCCCCCCCC3C3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s7s8;s4;s1s6;s2s5;s7;s11;s10;s12s14;s13s15;s13;s17;s18;s3s19s20;s3;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s14;s14;s15;s15;s16;s16;s18;s1;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13928.inp" -scrdir="/scratch/" chk=000287598.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000287598 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 16 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 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 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 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 (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 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 20 22 22 22 11 41 12 21 22 5 7 10 23 6 12 24 8 11 25 9 13 26 9 27 28 29 30 15 31 32 14 33 16 17 18 16 34 35 17 36 37 38 39 19 20 40 21 42 21 43 44 45 46 1.4451 0.9741 1.21 1.38 1.447 1.5445 1.5482 1.5377 1.1226 1.5434 1.5269 1.123 1.5381 1.5467 1.119 1.5438 1.5121 1.1234 1.5319 1.1058 1.1079 1.1063 1.107 1.5323 1.1053 1.1071 1.5339 1.1143 1.5156 1.4123 1.4009 1.528 1.1076 1.111 1.5048 1.1128 1.1095 1.1085 1.1125 1.3982 1.3976 1.091 1.4059 1.0868 1.3993 1.0829 1.0976 1.0936 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 21 5 5 5 7 7 10 4 4 4 6 6 12 5 5 5 8 8 11 4 4 4 9 9 13 6 6 6 9 9 27 7 7 7 8 8 29 4 4 4 15 15 31 1 1 1 6 6 14 2 2 5 7 7 17 11 11 11 16 16 34 10 10 10 17 17 36 12 12 12 14 14 38 13 13 15 13 13 20 17 17 21 18 18 21 3 3 19 3 3 3 44 44 45 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 41 22 7 10 23 10 23 23 6 12 24 12 24 24 8 11 25 11 25 25 9 13 26 13 26 26 9 27 28 27 28 28 8 29 30 29 30 30 15 31 32 31 32 32 6 14 33 14 33 33 5 16 16 17 18 18 16 34 35 34 35 35 17 36 37 36 37 37 14 38 39 38 39 39 15 19 19 20 40 40 21 42 42 21 43 43 19 20 20 44 45 46 45 46 46 110.837 117.771 111.7408 111.4316 107.3896 110.5481 107.0775 108.4489 112.3558 111.6327 108.6315 110.0888 107.5904 106.262 111.2336 111.0559 107.3928 110.7936 108.2162 107.9892 111.9348 111.4547 106.6062 109.3847 108.5171 108.8231 110.5999 110.3184 110.244 109.8169 109.6504 106.1131 111.3403 109.6809 109.7076 109.8807 110.4147 105.6598 110.2952 110.6812 110.0841 109.6958 109.761 106.2431 109.8501 104.3677 107.3133 114.0453 110.4136 110.4864 123.5288 121.5224 114.9059 122.0333 118.6521 119.3102 112.6171 109.4166 108.7261 110.2921 109.1125 106.4761 113.7225 109.6883 109.4764 108.0377 110.1135 105.4662 111.9192 110.0546 108.7124 110.5694 109.473 105.9154 122.0367 119.9606 117.9704 121.684 119.5468 118.769 119.2403 121.6661 119.0929 117.9813 120.1093 121.909 112.6229 125.5614 121.8157 101.8383 110.3361 110.3432 111.0142 110.98 111.9003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 41 41 41 22 22 21 21 21 7 7 7 10 10 10 23 23 23 5 5 5 10 10 10 23 23 23 5 5 5 7 7 7 23 23 23 4 4 4 12 12 12 24 24 24 4 4 6 6 24 24 5 5 5 11 11 11 25 25 25 5 5 5 8 8 8 25 25 25 4 4 4 13 13 13 26 26 26 4 4 9 9 26 26 6 6 6 27 27 27 28 28 28 4 4 4 31 31 31 32 32 32 1 1 1 6 6 6 33 33 33 2 2 2 5 5 5 7 7 18 18 7 7 17 17 11 11 11 34 34 34 35 35 35 10 10 36 36 37 37 13 13 15 15 13 13 40 40 17 17 42 42 18 18 43 43 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 11 11 11 21 21 22 22 22 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 6 14 33 19 20 44 45 46 6 12 24 6 12 24 6 12 24 9 13 26 9 13 26 9 13 26 15 31 32 15 31 32 15 31 32 8 11 25 8 11 25 8 11 25 2 16 2 16 2 16 9 27 28 9 27 28 9 27 28 1 14 33 1 14 33 1 14 33 8 29 30 8 29 30 8 29 30 17 18 17 18 17 18 7 29 30 7 29 30 7 29 30 17 36 37 17 36 37 17 36 37 16 34 35 16 34 35 16 34 35 14 38 39 14 38 39 15 19 15 19 20 40 20 40 12 38 39 12 38 39 12 38 39 13 19 13 19 13 19 21 42 21 42 21 43 21 43 3 20 3 20 3 19 3 19 58.2587 -179.0809 -61.8049 178.9714 -0.968 -179.5891 62.4782 -61.6928 -51.367 72.8712 -170.2813 72.8599 -162.9019 -46.0544 -168.5081 -44.2699 72.5776 51.5683 174.4367 -66.9456 -73.1523 49.7162 168.3338 168.8975 -68.234 50.3836 172.3861 50.8061 -66.3465 -62.7174 175.7027 58.55 54.3899 -67.1901 175.6573 54.2783 178.1747 -63.9607 -70.8107 53.0857 170.9503 173.8014 -62.3022 55.5624 1.7803 179.4249 127.2819 -55.0735 -116.4941 61.1505 -57.0218 -178.7157 64.4128 178.9329 57.239 -59.6325 60.7196 -60.9743 -177.8458 64.5927 -52.1485 -177.2462 -171.2605 71.9984 -53.0994 -52.9093 -169.6504 65.2518 -55.0247 -176.8606 67.505 -179.0596 59.1045 -56.5299 62.3491 -59.4868 -175.1212 -20.8923 159.8731 103.424 -75.8106 -138.1752 42.5902 57.522 179.2419 -64.5996 179.5109 -58.7692 57.3893 -64.2626 57.4573 173.6158 44.5572 -76.5379 168.1871 166.7199 45.6248 -69.6502 -76.9024 162.0025 46.7275 -70.2868 166.6748 50.7612 49.589 -73.4494 170.637 174.6481 51.6097 -64.3039 -129.6517 -6.2809 109.3047 52.6516 176.0224 -68.3919 3.8683 -178.2396 -176.902 0.9901 178.3754 -1.7492 -0.8805 178.9949 -48.3237 -171.4035 72.2786 74.2241 -48.8557 -165.1736 -169.1507 67.7695 -48.5484 -15.8127 166.2551 106.2008 -71.7314 -139.0955 42.9722 -0.4049 179.893 177.572 -2.1302 0.1718 179.9556 -179.7046 0.0793 179.7383 -0.3196 -0.5518 179.3903 -179.6285 0.4372 0.5917 -179.3425 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 276 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 46 46 46 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= 16290 NPrTT= 82344 LenC2= 14191 LenP2D= 45348. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.30D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00279 0.00483 0.00510 0.00575 0.00649 0.00685 0.00987 0.01072 0.01101 0.01253 0.01409 0.01566 0.01830 0.01946 0.02041 0.02057 0.02069 0.02096 0.02103 0.02110 0.02449 0.02545 0.02976 0.03276 0.03716 0.03818 0.04070 0.04126 0.04200 0.04316 0.04401 0.04538 0.04592 0.04694 0.04864 0.04946 0.05157 0.05213 0.05323 0.05582 0.05650 0.05831 0.06119 0.06451 0.06506 0.06915 0.07158 0.07624 0.07889 0.07992 0.08153 0.08168 0.08208 0.08766 0.09093 0.09512 0.09938 0.10354 0.10589 0.11161 0.11680 0.12187 0.12661 0.13971 0.15653 0.15958 0.15999 0.16000 0.16004 0.16066 0.16081 0.16766 0.16906 0.17887 0.19243 0.20391 0.22376 0.22625 0.23712 0.24603 0.24647 0.24990 0.25192 0.25609 0.26479 0.27060 0.27394 0.27569 0.27763 0.28212 0.28349 0.28606 0.29153 0.29543 0.30061 0.30610 0.30796 0.31243 0.31262 0.31476 0.31624 0.31736 0.32165 0.32287 0.32378 0.32493 0.32633 0.32733 0.32840 0.32870 0.32912 0.32988 0.32995 0.33059 0.33132 0.33967 0.34392 0.34545 0.34726 0.35347 0.35850 0.38055 0.39441 0.40395 0.41483 0.44294 0.45446 0.45637 0.47587 0.51156 0.52768 0.85225 RFO step: Lambda=-1.75078018D-07. 1 2 3 0.00174515 0.00000133 0.00000000 0.00000145 0.00000120 0.00000120 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 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 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1.90896 2.14484 2.12841 2.00963 2.13524 2.08309 2.06456 1.94744 1.90524 1.89725 1.92369 1.91541 1.87310 1.97263 1.89514 1.93064 1.89187 1.91573 1.85344 1.95120 1.90574 1.88398 1.94741 1.87965 1.89379 2.11697 2.08743 2.07812 2.13762 2.07376 2.07176 2.11523 2.10501 2.06292 2.06947 2.09258 2.12112 2.01533 2.17591 2.09194 1.83589 1.94480 1.94525 1.91375 1.91335 1.90948 1.04172 -3.10026 -1.04917 3.13772 0.00019 3.13965 1.06721 -1.07133 -0.88668 1.31841 -2.94260 1.30054 -2.77756 -0.75538 -2.92673 -0.72164 1.30054 0.88010 3.05160 -1.16297 -1.32893 0.84257 2.91119 2.91923 -1.19245 0.87616 2.96278 0.85630 -1.20305 -1.11649 3.06022 1.00087 0.91300 -1.19348 3.03036 0.94038 3.14094 -1.09283 -1.29272 0.90784 2.95725 3.02303 -1.05960 0.98982 0.02565 3.14089 2.25651 -0.91143 -2.04058 1.07466 -0.99078 -3.11635 1.11728 3.10152 0.97595 -1.07361 1.04514 -1.08043 -3.12999 1.11301 -0.94986 -3.07269 -2.98855 1.23176 -0.89107 -0.93557 -2.99844 1.16191 -0.94805 -3.07818 1.18098 -3.13235 1.02070 -1.00332 1.09542 -1.03471 -3.05873 -0.33805 2.82986 1.84660 -1.26867 -2.39432 0.77359 1.00750 3.12649 -1.12221 3.12993 -1.03427 1.00022 -1.11121 1.00778 3.04226 0.83775 -1.26201 2.99381 2.94987 0.85011 -1.17725 -1.29174 2.89168 0.86432 -1.18403 2.96868 0.93066 0.93254 -1.19794 3.04722 3.04865 0.91817 -1.11985 -2.25983 -0.09636 1.95918 0.90784 3.07130 -1.15634 0.08134 -3.09987 -3.08631 0.01566 3.10609 -0.04608 -0.01025 3.12077 -0.89056 -3.03044 1.17619 1.22925 -0.91062 -2.98718 -2.99465 1.14866 -0.92789 -0.33249 2.84852 1.76914 -1.33304 -2.49675 0.68425 -0.00895 3.14035 3.09391 -0.03997 -0.00228 3.13451 -3.13331 0.00348 -3.14156 -0.00382 -0.00750 3.13024 -3.13646 0.00936 0.01002 -3.12734 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000016 0.009730 0.001745 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.269304e-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 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 20 22 22 22 11 41 12 21 22 5 7 10 23 6 12 24 8 11 25 9 13 26 9 27 28 29 30 15 31 32 14 33 16 17 18 16 34 35 17 36 37 38 39 19 20 40 21 42 21 43 44 45 46 1.4822 0.9907 1.2617 1.408 1.463 1.5496 1.5567 1.5484 1.1095 1.5644 1.539 1.1138 1.5486 1.548 1.1129 1.5597 1.53 1.1089 1.5439 1.1087 1.1091 1.1065 1.1087 1.5433 1.1082 1.1079 1.5362 1.1129 1.5255 1.4267 1.415 1.5526 1.1057 1.1045 1.5271 1.1103 1.107 1.1032 1.1083 1.4123 1.4112 1.0977 1.413 1.0959 1.4166 1.094 1.1001 1.1079 1.1079 -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 = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 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 11 21 5 5 5 7 7 10 4 4 4 6 6 12 5 5 5 8 8 11 4 4 4 9 9 13 6 6 6 9 9 27 7 7 7 8 8 29 4 4 4 15 15 31 1 1 1 6 6 14 2 2 5 7 7 17 11 11 11 16 16 34 10 10 10 17 17 36 12 12 12 14 14 38 13 13 15 13 13 20 17 17 21 18 18 21 3 3 19 3 3 3 44 44 45 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 41 22 7 10 23 10 23 23 6 12 24 12 24 24 8 11 25 11 25 25 9 13 26 13 26 26 9 27 28 27 28 28 8 29 30 29 30 30 15 31 32 31 32 32 6 14 33 14 33 33 5 16 16 17 18 18 16 34 35 34 35 35 17 36 37 36 37 37 14 38 39 38 39 39 15 19 19 20 40 40 21 42 42 21 43 43 19 20 20 44 45 46 45 46 46 108.6937 117.2794 112.1559 112.6866 106.8578 110.3854 106.9443 107.4674 113.0554 113.2881 108.8536 110.2669 106.2287 104.5374 110.5905 111.5688 107.3441 112.548 107.0828 107.4124 111.8111 111.7648 107.1405 110.4694 107.1026 108.3224 110.7586 109.7895 110.1363 110.0986 109.0966 106.8811 111.7486 109.0614 109.7925 110.1658 109.7232 106.1938 110.1047 109.9947 110.7281 109.4524 109.5627 106.9387 110.8497 105.4898 109.3078 113.0353 108.7077 109.3727 122.882 121.9328 115.1663 122.3358 119.3558 118.2925 111.5928 109.1488 108.7107 110.2213 109.7493 107.3081 113.0288 108.6073 110.597 108.3972 109.7547 106.194 111.84 109.1799 107.9206 111.5874 107.7001 108.4801 121.3086 119.6013 119.0524 122.4777 118.815 118.7046 121.189 120.6082 118.2014 118.5677 119.8958 121.5359 115.4627 124.6712 119.8657 105.1803 111.4306 111.4574 109.6477 109.6267 109.4107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 41 41 41 22 22 21 21 21 7 7 7 10 10 10 23 23 23 5 5 5 10 10 10 23 23 23 5 5 5 7 7 7 23 23 23 4 4 4 12 12 12 24 24 24 4 4 6 6 24 24 5 5 5 11 11 11 25 25 25 5 5 5 8 8 8 25 25 25 4 4 4 13 13 13 26 26 26 4 4 9 9 26 26 6 6 6 27 27 27 28 28 28 4 4 4 31 31 31 32 32 32 1 1 1 6 6 6 33 33 33 2 2 2 5 5 5 7 7 18 18 7 7 17 17 11 11 11 34 34 34 35 35 35 10 10 36 36 37 37 13 13 15 15 13 13 40 40 17 17 42 42 18 18 43 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 11 11 11 21 21 22 22 22 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 6 14 33 19 20 44 45 46 6 12 24 6 12 24 6 12 24 9 13 26 9 13 26 9 13 26 15 31 32 15 31 32 15 31 32 8 11 25 8 11 25 8 11 25 2 16 2 16 2 16 9 27 28 9 27 28 9 27 28 1 14 33 1 14 33 1 14 33 8 29 30 8 29 30 8 29 30 17 18 17 18 17 18 7 29 30 7 29 30 7 29 30 17 36 37 17 36 37 17 36 37 16 34 35 16 34 35 16 34 35 14 38 39 14 38 39 15 19 15 19 20 40 20 40 12 38 39 12 38 39 12 38 39 13 19 13 19 13 19 21 42 21 42 21 43 21 43 3 20 3 20 3 19 3 59.5377 -177.7754 -60.2707 179.7312 -0.0451 179.9368 61.2012 -61.3387 -50.8199 75.5537 -168.6135 74.4807 -159.1457 -43.3129 -167.7045 -41.3308 74.5019 50.4572 174.8849 -66.6018 -76.0968 48.3309 166.8443 167.2899 -68.2824 50.2309 169.7708 49.069 -68.9128 -63.9722 175.3261 57.3442 52.3156 -68.3862 173.632 53.8758 179.9601 -62.6165 -74.0901 51.9943 169.4177 173.1941 -60.7216 56.7018 1.5828 180.0298 129.4207 -52.1323 -116.7807 61.6662 -56.757 -178.5562 64.0157 177.7086 55.9095 -61.5187 59.8972 -61.902 -179.3302 63.7708 -54.4249 -176.0626 -171.2281 70.5762 -51.0614 -53.6114 -171.8071 66.5552 -54.3395 -176.3809 67.6468 -179.4874 58.4712 -57.5011 62.7422 -59.2991 -175.2714 -19.3915 162.0866 105.7826 -72.7393 -137.1988 44.2792 57.722 179.1267 -64.3041 179.3397 -59.2557 57.3135 -63.6654 57.7392 174.3084 47.9083 -72.4202 171.4187 168.9355 48.6069 -67.5542 -74.1013 165.5702 49.4091 -67.88 170.0513 53.3004 53.3967 -68.672 174.5771 174.6591 52.5904 -64.1605 -129.6399 -5.6482 112.0754 51.8969 175.8886 -66.3878 4.5884 -177.6653 -176.8746 0.8716 178.0096 -2.5999 -0.5721 178.8184 -50.9398 -173.5701 67.4763 70.5092 -52.1212 -171.0748 -171.5142 65.8555 -53.0981 -18.921 163.3207 101.5274 -76.2309 -142.8947 39.3469 -0.4979 179.9415 177.2994 -2.2612 -0.1232 179.6015 -179.5143 0.2104 -179.999 -0.2111 -0.4282 179.3597 -179.7152 0.5177 0.5648 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.20149999999984 AuxInfo=1/0/N:22,15,20,10,18,9,8,14,16,19,17,21,13,7,4,6,11,12,5,1,2,3/CRV:3.3,5.3,10.3,11.3,12.3,13.3,18.3,21.1/rA:46OO1OCCCCCCCCC3C3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s7s8;s4;s1s6;s2s5;s7;s11;s10;s12s14;s13s15;s13;s17;s18;s3s19s20;s3;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s14;s14;s15;s15;s16;s16;s18;s1;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.714549 0.000000 10.598193 8.211164 0.000000 4.418023 2.797685 6.413334 0.000000 2.993348 2.415896 7.919486 1.544535 0.000000 2.449176 3.509637 8.381748 2.565382 1.543423 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4.718444 3.333512 4.098418 2.782663 4.942956 5.993237 6.327936 7.190879 7.326457 9.756402 2.572808 0.000000 2.665003 4.505330 8.377338 2.834364 2.173496 1.112903 3.346951 2.156207 2.746817 2.924921 2.160062 3.482752 4.517250 3.501327 4.380249 3.968511 4.902088 5.638434 6.221375 6.831143 7.073194 9.406004 3.859327 2.428551 0.000000 5.642218 2.627614 6.233055 2.161131 2.839990 3.393148 1.108855 2.797955 2.163176 3.477817 4.637929 2.950458 2.153423 4.705109 3.927526 4.311363 3.376674 2.717900 4.544480 4.093874 4.838830 6.943554 2.383450 3.871762 4.011372 0.000000 4.117170 4.884986 8.571621 4.030340 3.522659 2.188592 3.530331 1.108696 2.188466 4.654967 2.792553 4.140741 4.721290 3.560808 5.794774 4.489798 5.657479 5.291970 6.846116 6.559624 7.242893 9.271483 5.009949 4.323470 2.498214 3.803588 0.000000 4.242130 3.345598 8.351411 3.391223 2.836585 2.193365 2.832624 1.109116 2.175853 4.544319 2.842352 2.862623 4.233540 2.888343 5.606438 3.378559 5.374135 4.748142 6.626752 6.140571 6.959081 9.007109 4.095703 3.851454 3.086575 2.606375 1.781433 0.000000 5.974477 4.760973 6.286796 3.528011 3.992232 3.507908 2.187260 2.187679 1.106496 4.189465 4.753640 4.591916 2.759164 5.265952 4.700131 5.587321 3.949773 2.898654 4.898466 4.115792 4.975457 6.844706 4.316510 5.004970 3.760102 2.476844 2.525187 2.500247 0.000000 5.150441 5.011011 6.280448 2.889299 3.400282 2.821615 2.198390 2.183661 1.108720 2.954409 4.239809 4.532557 2.763660 5.195414 3.671130 5.526740 3.393506 3.546190 4.479432 4.615890 4.999695 7.142593 3.910072 4.154859 2.562080 3.086789 2.507082 3.093129 1.771403 0.000000 4.544001 4.608465 7.076761 2.190687 2.748362 3.556588 3.513108 4.505368 4.152138 1.108154 4.686363 4.067913 3.970483 5.573381 2.179184 5.109698 3.499765 5.385219 4.691921 6.243179 5.943726 8.377448 2.549898 2.392195 3.156748 4.322809 5.279879 5.179702 5.184831 3.883524 0.000000 4.689780 4.980254 6.394586 2.199878 2.914527 3.027303 2.781318 3.516171 2.880059 1.107904 4.416883 4.395941 3.172161 5.514591 2.180421 5.460906 2.927409 4.481636 4.128567 5.363854 5.207623 7.594121 3.089153 3.094037 2.392649 3.828633 4.100807 4.409031 3.845265 2.285927 1.780688 0.000000 2.127513 5.092953 10.507837 4.767068 3.526812 2.177125 5.034271 2.739599 4.174670 5.324276 1.112888 3.954404 6.441600 2.175501 6.790673 3.512702 7.148327 7.310040 8.485358 8.632284 9.152192 11.375197 5.623432 3.792650 2.521218 5.246337 2.492998 3.083830 4.847925 4.378470 5.459900 4.902686 0.000000 3.366999 3.679529 10.522217 4.729784 3.476337 2.882960 4.787625 2.930310 4.355467 5.885750 2.167285 2.891837 6.298947 1.105738 7.192281 2.195479 7.296448 6.948152 8.642183 8.357546 9.115977 11.238199 5.245863 4.060595 3.888917 4.458964 3.194313 2.329032 4.814888 5.091168 6.143838 5.845489 2.450554 0.000000 2.564439 4.499407 11.760634 5.504660 4.001810 3.510338 5.986392 4.192288 5.643411 6.448197 2.160706 3.494867 7.513274 1.104518 7.890743 2.188509 8.301664 8.360106 9.700525 9.757813 10.359900 12.606390 5.964098 4.111481 4.300457 5.803244 4.384510 3.901387 6.293392 6.183167 6.404505 6.430238 2.519046 1.780257 0.000000 6.742610 5.070872 5.187824 2.863814 4.205849 5.258833 3.591195 5.685214 4.771839 2.169812 6.605208 5.129933 3.157205 7.226070 1.110318 6.511202 2.152958 4.360409 2.930170 4.811926 4.219451 6.528345 2.563580 4.252241 5.076775 4.268117 6.584198 6.164587 5.503385 4.634648 2.425406 3.077525 7.391544 7.575793 8.186894 0.000000 6.887328 6.209786 4.940644 3.499149 4.757669 5.349626 3.978956 5.701461 4.663310 2.192989 6.754049 6.013581 3.403031 7.688113 1.106990 7.300105 2.168028 4.563695 2.704328 4.864318 4.090336 6.347229 3.735787 4.802745 4.835346 4.942178 6.375311 6.436374 5.363705 4.126382 2.576219 2.462294 7.337144 8.019500 8.632646 1.773078 0.000000 3.982162 2.557510 10.807736 4.734349 3.519184 3.991782 5.246703 4.516969 5.552085 6.032599 3.517779 2.156335 6.670096 2.210895 7.204239 1.103187 7.497065 7.438307 8.842596 8.798838 9.428296 11.606073 4.724663 3.782349 5.010832 4.721483 5.218002 3.889973 6.162863 6.351532 6.044111 6.425371 4.356597 2.510130 2.587965 7.213254 8.148248 0.000000 2.657302 3.086692 10.760356 4.282976 2.868929 3.415230 5.238986 4.507404 5.527776 5.233803 2.833119 2.143797 6.646498 2.164589 6.554504 1.108334 7.189031 7.684932 8.580323 9.007943 9.401693 11.739432 4.375070 2.610613 4.176317 5.070673 5.192181 4.305397 6.383302 6.062993 4.966509 5.603012 3.848391 3.084974 2.449033 6.561031 7.359157 1.794591 0.000000 7.878995 5.043508 4.656364 4.200260 5.213342 5.429735 2.720210 4.373966 3.141856 4.947528 6.760897 5.482358 2.169041 6.959258 4.739056 6.780344 3.433016 1.097738 3.892806 2.164435 3.422494 4.952782 4.416396 6.212704 5.781758 2.539343 4.995841 4.297761 2.570144 3.738851 6.003853 5.060596 7.107449 6.497946 8.044299 5.231498 5.516826 7.114216 7.590823 0.000000 0.990715 5.440752 10.617945 4.583305 3.362557 2.668842 5.491163 4.058641 5.063789 4.639010 2.029728 4.193177 6.751030 3.276158 6.169603 3.868521 7.014010 7.935279 8.353864 9.152815 9.330453 11.717322 5.325639 2.893039 2.409847 5.953415 4.190680 4.650775 6.037517 4.964735 4.296850 4.331212 2.388566 4.137011 3.479394 6.624496 6.534826 4.916129 3.546009 8.040872 0.000000 9.026546 7.266905 2.554574 4.959660 6.471517 7.100337 4.770487 6.986866 5.601225 4.218717 8.619578 7.446915 3.453144 9.363430 2.740374 8.903345 2.184402 3.890785 1.095902 3.429973 2.158955 4.013974 4.945338 6.799336 6.780973 5.498698 7.666736 7.534833 5.872844 5.238058 4.877178 4.509272 9.160828 9.467198 10.405203 2.981392 2.532846 9.578186 9.163484 4.988413 8.783630 0.000000 10.025578 7.191946 2.798895 5.979801 7.276524 7.584113 4.716989 6.634532 5.206459 6.269243 9.022749 7.706295 3.459385 9.356710 5.469284 9.102349 3.943602 2.174276 3.450325 1.093993 2.196512 2.591990 6.049836 8.142985 7.715544 4.791332 7.168672 6.720985 4.652430 5.413541 7.313682 6.387642 9.357970 8.955595 10.452735 5.879091 5.941957 9.460398 9.820567 2.483802 10.058058 4.343582 0.000000 12.747999 10.194632 2.047863 8.521977 10.015796 10.452233 7.648930 9.766057 8.235213 8.257836 11.984366 10.679538 6.136204 12.525785 6.959032 12.164074 5.734110 5.363670 4.433077 3.961298 3.330757 1.100145 8.472867 10.646327 10.316724 7.985365 10.280216 10.065215 7.886175 8.082781 9.124050 8.395865 12.359243 12.291390 13.626041 7.188922 6.935452 12.622618 12.699099 6.049561 12.603258 4.484317 3.685674 0.000000 11.760038 9.359002 2.133642 7.729585 9.124875 9.361196 6.627280 8.490949 6.976008 7.611199 10.859027 9.776749 5.205727 11.394559 6.543053 11.198007 5.143686 4.221405 4.091536 2.871597 2.775310 1.107912 7.847690 9.875363 9.267895 6.938390 8.900918 8.767436 6.467634 6.864127 8.597860 7.605654 11.126851 11.057119 12.487618 6.984356 6.639428 11.656112 11.831781 4.745338 11.637008 4.515736 2.385621 1.804838 0.000000 11.944027 8.918385 2.133936 7.640568 9.083925 9.594182 6.646310 8.821725 7.352470 7.692340 11.082339 9.536434 5.210960 11.437545 6.523180 11.010072 5.142780 4.226604 4.089950 2.874376 2.776672 1.107865 7.502800 9.812721 9.640338 6.769886 9.415568 8.950065 6.936266 7.433022 8.615613 7.941329 11.503834 11.128826 12.541545 6.689122 6.787575 11.353493 11.625441 4.747546 11.930085 4.509300 2.382445 1.804566 1.808498 0.000000 0.7907517 0.1287787 0.1258277 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= 257 257 258 258 258 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 16290 NPrTT= 82344 LenC2= 14117 LenP2D= 45006. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.45D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 257 257 257 257 257 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -962.392412594555 -962.471726379969 -0.079313785414 -962.747195056555 -0.275468676586 -962.777288585310 -0.030093528756 -962.815227429203 -0.037938843893 -962.816897872909 -0.001670443706 -962.817007289083 -0.000109416174 -962.817044171642 -0.000036882559 -962.817047436280 -0.000003264639 -962.817471401642 -0.000423965361 -962.817472221304 -0.000000819662 -962.817472040554 0.000000180750 -962.817472416295 -0.000000375741 -962.817472428732 -0.000000012437 -962.817472430075 -0.000000001343 -962.817472430307 -0.000000000233 -962.817472430335 -0.000000000027 -962.817472430358 -0.000000000024 -962.817472430 18 9.588446192561e+02 -5.966197516963e+03 2.183628917938e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644831. IVT= 237330 IEndB= 237330 NGot= 939524096 MDV= 289611686 LenX= 289611686 LenY= 289539421 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.91521442e-02 4.01147891e-02 -1.24620783e+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 8 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 -0.016532639 0.011464635 0.015631220 0.044682821 -0.039682878 0.049622778 0.011133588 0.006217171 0.000471726 -0.002344097 0.002146562 0.007770643 0.004824898 0.007005615 0.004872305 -0.007411831 -0.001718901 -0.009089372 -0.003144859 -0.006098801 0.007936593 0.000654544 -0.001396648 -0.003567821 0.000656566 -0.005152641 -0.003751385 -0.000827525 0.001515699 -0.001081050 0.000715067 -0.001936772 -0.005278250 -0.042842408 0.035104828 -0.036206711 -0.006206633 -0.003468919 0.003614592 -0.008130081 -0.007386795 -0.010671587 -0.002392884 0.013161804 0.001980004 -0.008714930 -0.000212291 0.011373766 0.001334862 0.005114072 -0.000763436 -0.000875621 -0.004318671 -0.001121447 -0.004596389 -0.008501702 -0.001188612 0.001747015 -0.004355559 -0.000459672 0.000786826 0.013487289 0.001079044 0.005517185 0.012278191 0.000999041 -0.001242851 0.000750515 -0.007636016 0.000989356 -0.006389266 -0.001496862 -0.001837245 -0.004119819 0.000595427 0.002373611 0.006239417 -0.006631295 -0.001567601 0.000819341 -0.001697868 0.000568897 -0.000377502 0.001273877 0.001018655 -0.000248497 0.000827492 -0.000610173 0.000897175 -0.000790128 -0.001221535 0.000790852 0.001456543 0.000853779 0.000218640 -0.000685915 0.004335335 -0.005686670 0.000660579 0.000805166 0.000858640 0.000261985 0.003746021 0.000441659 -0.002283623 -0.001968156 -0.000314774 -0.001094299 0.000988250 -0.001033720 0.000893502 0.003410177 0.000817389 -0.001148850 0.002590294 0.000178737 -0.003623559 -0.002696994 -0.003353316 0.000054507 0.004981029 0.009568488 -0.008996542 0.002828601 0.004216146 0.000387385 0.004920886 -0.005862603 -0.000461765 0.005535896 -0.006205520 -0.000607662 0.001548856 -0.007337675 -0.006094693 0.001616272 -0.008132926 0.004665413 0.049622778 0.010018585 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -962.829427826346 -962.829489807821 -0.000061981475 -962.829488509090 0.000001298731 -962.830001385453 -0.000512876362 -962.830001000758 0.000000384694 -962.830001901617 -0.000000900859 -962.830002488015 -0.000000586398 -962.830002498692 -0.000000010677 -962.830002499206 -0.000000000515 -962.830002499254 -0.000000000048 -962.830002499270 -0.000000000016 -962.830002499 11 9.579567937926e+02 -5.921540795456e+03 2.161799826258e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644831. IVT= 237330 IEndB= 237330 NGot= 939524096 MDV= 289611686 LenX= 289611686 LenY= 289539421 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13236 0.85945 0.94370 0.92918 1.24775 0.97826 1.20722 0.48647 0.23972 0.42693 1.13254 0.85914 0.97691 0.86255 1.26429 1.05564 1.04686 0.37895 0.33364 0.29244 1.13233 0.85936 0.94502 0.90173 0.97888 1.13668 1.31314 0.18769 0.33456 0.48099 1.17429 0.81402 0.71398 0.64417 0.84983 0.85674 0.91896 -0.00279 -0.00680 0.12413 1.17429 0.81390 0.71524 0.67182 0.88710 0.89736 0.85312 0.04288 0.12049 0.03164 1.17434 0.81399 0.71952 0.61166 0.86565 0.88612 0.86141 -0.01968 0.17241 0.05438 1.17428 0.81392 0.71411 0.68539 0.86255 0.90172 0.86857 0.02240 0.16075 0.06303 1.17428 0.81416 0.71934 0.65605 0.87069 0.87746 0.91436 0.10158 0.14325 0.21220 1.17431 0.81411 0.72118 0.65308 0.86103 0.91879 0.87231 0.09265 0.25624 0.12502 1.17427 0.81416 0.71814 0.65694 0.87026 0.88292 0.90879 0.11264 0.16120 0.21136 1.17447 0.81399 0.73598 0.62355 0.86117 0.73932 0.92921 0.06883 -0.01141 0.19746 1.17470 0.81374 0.79155 0.37892 0.90998 0.74485 0.77412 0.04403 0.12434 0.11751 1.17435 0.81380 0.74660 0.46183 0.90175 0.90687 0.78696 -0.11081 -0.19877 0.19377 1.17427 0.81420 0.72535 0.62905 0.92464 0.90135 0.84187 0.20566 0.18180 0.04987 1.17425 0.81414 0.72077 0.66865 0.87159 0.88780 0.91768 0.12834 0.17498 0.21937 1.17424 0.81414 0.72318 0.66765 0.86885 0.93766 0.88242 0.11254 0.22011 0.11780 1.17440 0.81380 0.75213 0.43461 0.91614 0.90139 0.76135 -0.16182 -0.13386 0.20966 1.17437 0.81396 0.74887 0.56696 0.91849 0.93293 0.76549 0.07858 0.16674 0.25490 1.17430 0.81398 0.74274 0.58562 0.92141 0.92131 0.80034 0.12141 0.21673 0.25853 1.17430 0.81409 0.74267 0.54680 0.92420 0.90890 0.80813 0.07533 0.11359 0.28956 1.17447 0.81398 0.77436 0.32853 0.75990 0.95678 0.81263 -0.04750 -0.09173 0.19888 1.17435 0.81432 0.74808 0.68462 0.85647 0.81843 0.96004 0.16629 0.12610 0.18782 0.51299 0.24758 0.50746 0.25356 0.51683 0.25453 0.51408 0.21274 0.51445 0.28175 0.51444 0.26894 0.51572 0.26458 0.51454 0.26638 0.51468 0.28424 0.51616 0.27069 0.51709 0.27471 0.51386 0.26178 0.51158 0.25325 0.51101 0.26217 0.51376 0.26377 0.50988 0.25115 0.50440 0.24775 0.51728 0.25103 0.49003 0.17592 0.51273 0.23298 0.51612 0.24608 0.51336 0.24443 0.51204 0.27010 0.51190 0.26871 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 O 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 -0.451045 -0.202960 -0.270405 -0.086545 -0.207832 -0.139810 -0.266721 -0.483371 -0.488718 -0.510690 -0.132581 0.126265 0.323658 -0.448053 -0.577538 -0.518593 0.332200 -0.421298 -0.556380 -0.397571 0.319716 -0.536524 0.239431 0.238981 0.228645 0.273184 0.203797 0.216619 0.219698 0.219083 0.201084 0.213155 0.208205 0.224360 0.235164 0.226823 0.222470 0.238967 0.247845 0.231692 0.334055 0.254288 0.237796 0.242205 0.217868 0.219384 0.00000 -1.43889860e-01 -2.48787857e-02 -1.40707964e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3657 -0.0632 -3.5764 3.5956 -121.9973 -123.3047 -136.2027 -9.6299 6.3847 3.6945 5.1709 3.8635 -9.0344 -9.6299 6.3847 3.6945 140.0067 14.2619 -13.1088 11.3423 -85.6838 -16.4088 -10.3509 20.8751 -6.7159 3.7063 -8812.7560 -1101.5764 -896.0557 -249.5625 -84.5620 -13.2033 -18.5722 47.8127 6.7238 -1675.6138 -1712.3444 -337.7450 -11.5622 28.4960 -36.8583 0 -962.8300025 6.129E-9 3.746E-5 3.8444566,2.8724269,-6.7168835,-7.1595613,4.7468773,2.7467333 C01 [X(C19H24O3)] -0.1438899 -0.0248788 -1.4070796 @ -0.000015341 -0.000027714 0.000103354 0.000041256 -0.000019217 0.000022997 0.000001397 0.000022938 0.000014263 0.000013198 -0.000009968 0.000035142 -0.000030823 0.000168850 -0.000002888 -0.000008800 -0.000052708 -0.000069348 -0.000014662 -0.000057927 0.000026581 0.000004877 -0.000003204 0.000023223 -0.000026224 -0.000007501 0.000004736 -0.000004987 0.000009881 -0.000026732 -0.000069838 0.000046633 0.000009676 0.000036730 -0.000065560 0.000039104 0.000000395 -0.000043332 0.000015916 0.000021500 -0.000074776 -0.000051426 -0.000012350 0.000013161 -0.000021545 -0.000128086 0.000091227 0.000077205 0.000107138 0.000081143 -0.000012647 -0.000015520 -0.000011694 0.000002921 -0.000108530 -0.000064874 -0.000024052 -0.000049546 0.000015955 0.000003103 0.000078483 0.000031745 -0.000016526 0.000017973 0.000037374 -0.000010271 -0.000002001 0.000015945 -0.000029528 0.000021036 -0.000045543 -0.000025699 0.000000226 -0.000014156 0.000013760 0.000018487 0.000040111 -0.000026936 0.000000061 -0.000004362 -0.000011435 -0.000009597 -0.000007998 0.000017039 0.000001966 -0.000016106 0.000012529 -0.000002332 0.000000368 -0.000005508 -0.000006575 0.000014221 0.000003222 -0.000000906 -0.000006814 -0.000005009 0.000041261 -0.000034145 -0.000005002 0.000012217 0.000005167 0.000026823 0.000001460 0.000020053 0.000010138 -0.000013699 0.000002594 -0.000006920 0.000009414 0.000001527 -0.000002686 0.000003111 -0.000014710 0.000004889 0.000029556 -0.000002114 -0.000029382 -0.000000818 -0.000010896 0.000011524 0.000019340 0.000029886 -0.000079112 0.000022321 0.000031800 -0.000013063 0.000023992 -0.000029682 0.000007833 0.000013335 -0.000001488 -0.000007322 -0.000013543 -0.000029822 -0.000028096 -0.000006549 -0.000024266 0.000025157 276.20149999999984 AuxInfo=1/0/N:22,15,20,10,18,9,8,14,16,19,17,21,13,7,4,6,11,12,5,1,2,3/CRV:3.3,5.3,10.3,11.3,12.3,13.3,18.3,21.1/rA:46OO1OCCCCCCCCC3C3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s7s8;s4;s1s6;s2s5;s7;s11;s10;s12s14;s13s15;s13;s17;s18;s3s19s20;s3;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s14;s14;s15;s15;s16;s16;s18;s1;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000287598 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C19H24O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 276.20149999999984 0 1 AuxInfo=1/0/N:22,15,20,10,18,9,8,14,16,19,17,21,13,7,4,6,11,12,5,1,2,3/CRV:3.3,5.3,10.3,11.3,12.3,13.3,18.3,21.1/rA:46OO1OCCCCCCCCC3C3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s7s8;s4;s1s6;s2s5;s7;s11;s10;s12s14;s13s15;s13;s17;s18;s3s19s20;s3;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s14;s14;s15;s15;s16;s16;s18;s1;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14574.inp" -scrdir="/scratch/" chk=000287598-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000287598 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 16 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 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 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 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 (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| 0.000180 0.000042 0.016107 0.003640 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.449933e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1838.9541497197 268 624 268 81 81 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 46 46 46 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 0 276.20149999999984 AuxInfo=1/0/N:22,15,20,10,18,9,8,14,16,19,17,21,13,7,4,6,11,12,5,1,2,3/CRV:3.3,5.3,10.3,11.3,12.3,13.3,18.3,21.1/rA:46OO1OCCCCCCCCC3C3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s7s8;s4;s1s6;s2s5;s7;s11;s10;s12s14;s13s15;s13;s17;s18;s3s19s20;s3;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s14;s14;s15;s15;s16;s16;s18;s1;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.797873 0.000000 10.770227 8.396138 0.000000 4.468100 2.860091 6.538257 0.000000 3.046305 2.463500 8.049586 1.549639 0.000000 2.495297 3.591880 8.536583 2.597630 1.564440 0.000000 5.358179 3.259476 5.782671 1.556744 2.577672 3.014583 0.000000 3.873687 3.843860 7.985702 3.012261 2.559231 1.548594 2.569206 0.000000 5.032919 4.161105 6.462767 2.580748 2.985348 2.544940 1.559670 1.543934 0.000000 4.837009 4.342772 6.216259 1.548436 2.578753 3.259996 2.549595 3.854070 3.217505 0.000000 1.482218 4.152710 10.078452 3.964909 2.573766 1.547986 4.466370 2.575433 3.935196 4.634889 0.000000 3.538101 1.261695 8.794672 2.579863 1.539010 2.546378 3.255182 3.165353 3.811100 3.924987 2.950950 0.000000 6.733067 4.448293 4.253260 2.555545 3.934130 4.418304 1.530028 3.915869 2.538227 2.911604 5.925268 4.651602 0.000000 2.402764 3.587149 10.667143 4.475922 3.023842 2.572430 4.888309 3.197357 4.596615 5.504053 1.536246 2.549486 6.416838 0.000000 6.375189 5.154530 4.914017 2.534218 3.922620 4.689167 3.040456 4.993790 3.972445 1.543294 6.125967 5.057029 2.575267 6.905188 0.000000 2.973026 2.440262 10.283100 3.962908 2.586936 3.003872 4.625731 3.776174 4.844892 5.139043 2.554656 1.525452 6.091008 1.552630 6.418691 0.000000 7.135309 5.248894 3.702487 2.914540 4.434721 5.052343 2.590681 4.883017 3.550190 2.560831 6.581212 5.372426 1.426699 7.238978 1.527137 6.825945 0.000000 7.869276 5.212162 3.756845 3.853586 5.105500 5.450306 2.542849 4.614413 3.202336 4.320765 6.898806 5.596266 1.415042 7.258159 3.854763 6.996348 2.439583 0.000000 8.520892 6.509575 2.385335 4.318750 5.845832 6.427315 3.874377 6.151091 4.716685 3.851563 7.965727 6.738482 2.453682 8.631215 2.534036 8.211513 1.412276 2.795123 0.000000 9.154895 6.488460 2.501728 5.017158 6.382510 6.757449 3.861673 5.953049 4.478342 5.209968 8.240471 6.927788 2.477620 8.655382 4.375631 8.361442 2.849843 1.411249 2.448823 0.000000 9.437144 7.051781 1.408043 5.196949 6.688366 7.170398 4.377819 6.611091 5.102603 5.010191 8.705890 7.418381 2.848940 9.264538 3.846264 8.897036 2.461274 2.431117 1.412986 1.416588 0.000000 11.821924 9.203899 1.463037 7.604447 9.070869 9.484796 6.647320 8.746307 7.225878 7.456331 11.004601 9.692615 5.155774 11.504553 6.246056 11.164392 4.911275 4.297171 3.721696 2.887616 2.451815 0.000000 5.106643 2.526200 6.516007 1.109524 2.151662 3.515267 2.159000 3.939426 3.503038 2.158720 4.716139 2.649756 2.831859 4.966869 2.676326 4.119777 3.063436 4.037030 4.355649 5.102672 5.226497 7.582202 0.000000 2.653773 3.095576 8.633766 2.181193 1.113850 2.159195 3.521788 3.490312 3.946712 2.691593 2.772601 2.114188 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2.180421 5.460906 2.927409 4.481636 4.128566 5.363853 5.207623 7.594120 3.089153 3.094038 2.392649 3.828633 4.100807 4.409032 3.845266 2.285928 1.780688 0.000000 2.127513 5.092953 10.507837 4.767069 3.526812 2.177125 5.034271 2.739600 4.174670 5.324277 1.112888 3.954404 6.441601 2.175501 6.790673 3.512702 7.148327 7.310041 8.485358 8.632284 9.152192 11.375197 5.623432 3.792650 2.521218 5.246337 2.492999 3.083830 4.847926 4.378471 5.459900 4.902687 0.000000 3.366999 3.679530 10.522218 4.729784 3.476337 2.882960 4.787625 2.930310 4.355467 5.885751 2.167285 2.891838 6.298948 1.105737 7.192281 2.195479 7.296448 6.948152 8.642183 8.357547 9.115978 11.238199 5.245863 4.060595 3.888917 4.458964 3.194314 2.329033 4.814888 5.091169 6.143838 5.845489 2.450554 0.000000 2.564440 4.499407 11.760634 5.504661 4.001809 3.510338 5.986392 4.192288 5.643411 6.448198 2.160706 3.494867 7.513274 1.104518 7.890743 2.188509 8.301664 8.360106 9.700525 9.757813 10.359900 12.606390 5.964098 4.111481 4.300457 5.803243 4.384510 3.901387 6.293393 6.183167 6.404505 6.430238 2.519046 1.780257 0.000000 6.742609 5.070871 5.187824 2.863814 4.205848 5.258833 3.591195 5.685213 4.771839 2.169811 6.605208 5.129933 3.157205 7.226070 1.110319 6.511201 2.152958 4.360409 2.930170 4.811925 4.219451 6.528345 2.563580 4.252241 5.076775 4.268117 6.584198 6.164587 5.503385 4.634648 2.425407 3.077525 7.391544 7.575793 8.186894 0.000000 6.887328 6.209786 4.940644 3.499149 4.757669 5.349625 3.978956 5.701460 4.663310 2.192988 6.754049 6.013581 3.403030 7.688114 1.106989 7.300105 2.168028 4.563696 2.704328 4.864318 4.090335 6.347229 3.735786 4.802745 4.835346 4.942178 6.375311 6.436374 5.363705 4.126382 2.576219 2.462293 7.337144 8.019500 8.632646 1.773079 0.000000 3.982162 2.557510 10.807736 4.734349 3.519184 3.991782 5.246703 4.516969 5.552085 6.032599 3.517779 2.156334 6.670096 2.210895 7.204239 1.103187 7.497065 7.438307 8.842595 8.798837 9.428296 11.606073 4.724663 3.782348 5.010832 4.721482 5.218002 3.889973 6.162863 6.351532 6.044110 6.425372 4.356597 2.510131 2.587965 7.213253 8.148247 0.000000 2.657302 3.086691 10.760356 4.282976 2.868929 3.415230 5.238985 4.507404 5.527775 5.233803 2.833119 2.143797 6.646497 2.164589 6.554504 1.108333 7.189031 7.684932 8.580322 9.007942 9.401693 11.739432 4.375070 2.610612 4.176317 5.070672 5.192181 4.305397 6.383302 6.062992 4.966509 5.603012 3.848391 3.084974 2.449033 6.561030 7.359157 1.794591 0.000000 7.878995 5.043508 4.656364 4.200260 5.213343 5.429735 2.720211 4.373966 3.141857 4.947528 6.760898 5.482359 2.169042 6.959258 4.739057 6.780345 3.433017 1.097737 3.892806 2.164435 3.422495 4.952782 4.416397 6.212705 5.781758 2.539344 4.995841 4.297760 2.570144 3.738851 6.003853 5.060597 7.107449 6.497947 8.044300 5.231498 5.516827 7.114217 7.590823 0.000000 0.990715 5.440752 10.617945 4.583306 3.362557 2.668842 5.491163 4.058641 5.063789 4.639011 2.029728 4.193178 6.751030 3.276158 6.169604 3.868521 7.014011 7.935280 8.353864 9.152815 9.330453 11.717323 5.325639 2.893039 2.409848 5.953415 4.190681 4.650775 6.037518 4.964735 4.296850 4.331213 2.388566 4.137011 3.479394 6.624496 6.534826 4.916129 3.546009 8.040873 0.000000 9.026545 7.266904 2.554574 4.959660 6.471517 7.100337 4.770487 6.986865 5.601225 4.218717 8.619579 7.446915 3.453144 9.363430 2.740373 8.903345 2.184401 3.890785 1.095902 3.429973 2.158955 4.013974 4.945337 6.799336 6.780972 5.498698 7.666736 7.534833 5.872843 5.238058 4.877177 4.509272 9.160828 9.467198 10.405202 2.981392 2.532846 9.578186 9.163484 4.988413 8.783630 0.000000 10.025577 7.191946 2.798896 5.979801 7.276524 7.584113 4.716989 6.634532 5.206460 6.269243 9.022750 7.706295 3.459385 9.356711 5.469284 9.102349 3.943601 2.174275 3.450325 1.093993 2.196513 2.591991 6.049836 8.142985 7.715544 4.791332 7.168672 6.720984 4.652430 5.413541 7.313682 6.387642 9.357971 8.955595 10.452735 5.879091 5.941957 9.460397 9.820566 2.483802 10.058058 4.343582 0.000000 12.747998 10.194631 2.047863 8.521977 10.015797 10.452233 7.648930 9.766057 8.235214 8.257836 11.984366 10.679538 6.136204 12.525786 6.959032 12.164074 5.734110 5.363671 4.433077 3.961298 3.330758 1.100145 8.472867 10.646328 10.316724 7.985366 10.280216 10.065215 7.886175 8.082781 9.124050 8.395865 12.359243 12.291391 13.626041 7.188922 6.935452 12.622618 12.699098 6.049561 12.603259 4.484317 3.685674 0.000000 11.760037 9.359002 2.133642 7.729585 9.124875 9.361196 6.627280 8.490949 6.976008 7.611199 10.859027 9.776750 5.205727 11.394560 6.543053 11.198008 5.143686 4.221405 4.091536 2.871598 2.775311 1.107912 7.847690 9.875364 9.267895 6.938391 8.900918 8.767436 6.467634 6.864127 8.597860 7.605653 11.126852 11.057119 12.487618 6.984357 6.639428 11.656112 11.831781 4.745338 11.637009 4.515736 2.385621 1.804838 0.000000 11.944027 8.918385 2.133936 7.640568 9.083926 9.594182 6.646310 8.821725 7.352470 7.692340 11.082339 9.536434 5.210960 11.437545 6.523180 11.010073 5.142779 4.226604 4.089950 2.874376 2.776672 1.107865 7.502800 9.812721 9.640337 6.769887 9.415568 8.950065 6.936265 7.433022 8.615613 7.941328 11.503834 11.128826 12.541545 6.689122 6.787575 11.353493 11.625440 4.747546 11.930085 4.509300 2.382445 1.804566 1.808499 0.000000 C19H24O3 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 0 276.20149999999984 AuxInfo=1/0/N:22,15,20,10,18,9,8,14,16,19,17,21,13,7,4,6,11,12,5,1,2,3/CRV:3.3,5.3,10.3,11.3,12.3,13.3,18.3,21.1/rA:46OO1OCCCCCCCCC3C3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s7s8;s4;s1s6;s2s5;s7;s11;s10;s12s14;s13s15;s13;s17;s18;s3s19s20;s3;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s14;s14;s15;s15;s16;s16;s18;s1;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7907516 0.1287787 0.1258277 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= 16290 NPrTT= 82344 LenC2= 14117 LenP2D= 45006. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.45D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 258 258 259 259 259 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -962.422270972651 -962.474060279498 -0.051789306847 -962.728679181458 -0.254618901960 -962.744019531684 -0.015340350226 -962.826595835929 -0.082576304245 -962.829146057427 -0.002550221498 -962.829434362461 -0.000288305034 -962.829536792402 -0.000102429941 -962.829544264401 -0.000007472000 -962.830029884456 -0.000485620055 -962.830030403299 -0.000000518843 -962.830030370744 0.000000032555 -962.830030789247 -0.000000418503 -962.830030828817 -0.000000039570 -962.830030831118 -0.000000002301 -962.830030831401 -0.000000000283 -962.830030831439 -0.000000000038 -962.830030831422 0.000000000017 -962.830030831 18 9.579566791528e+02 -5.921540665383e+03 2.161799805679e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645279. IVT= 237778 IEndB= 237778 NGot= 939524096 MDV= 289611238 LenX= 289611238 LenY= 289538973 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523364 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659420991. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.51D-14 1.00D-09 XBig12= 3.55D+02 1.07D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.51D-14 1.00D-09 XBig12= 1.23D+02 2.77D+00. 138 vectors produced by pass 2 Test12= 1.51D-14 1.00D-09 XBig12= 4.19D-01 5.51D-02. 138 vectors produced by pass 3 Test12= 1.51D-14 1.00D-09 XBig12= 1.87D-04 1.85D-03. 80 vectors produced by pass 4 Test12= 1.51D-14 1.00D-09 XBig12= 1.83D-08 7.26D-06. 5 vectors produced by pass 5 Test12= 1.51D-14 1.00D-09 XBig12= 1.61D-12 1.19D-07. 2 vectors produced by pass 6 Test12= 1.51D-14 1.00D-09 XBig12= 1.13D-15 2.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 639 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.710 -4.623 187.109 1.977 2.494 149.381 417.538 -9.707 372.306 8.286 -1.606 265.244 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5312.600S 2018-04-15T08:15:56.000+02:00 -18.78336 -18.76594 -18.75069 -9.98153 -9.95825 -9.95299 -9.94502 -9.91554 -9.90792 -9.90583 -9.90448 -9.89969 -9.89956 -9.89636 -9.89581 -9.89561 -9.89545 -9.89510 -9.89403 -9.89172 -9.89152 -9.88839 -0.95818 -0.94521 -0.93250 -0.78480 -0.76649 -0.73437 -0.71225 -0.69211 -0.68390 -0.66427 -0.65152 -0.63901 -0.61576 -0.57116 -0.56302 -0.55150 -0.53006 -0.52480 -0.51938 -0.48342 -0.47118 -0.46213 -0.44796 -0.43566 -0.42775 -0.41921 -0.40805 -0.40579 -0.40255 -0.39480 -0.39139 -0.38342 -0.37427 -0.36846 -0.36335 -0.36005 -0.35206 -0.34659 -0.34326 -0.34095 -0.33181 -0.32589 -0.31988 -0.31082 -0.30858 -0.30244 -0.30110 -0.29587 -0.29033 -0.27800 -0.27136 -0.26542 -0.26126 -0.25260 -0.25162 -0.22586 -0.20876 -0.19145 -0.17891 -0.06127 -0.02950 -0.01343 0.03333 0.05060 0.07132 0.07820 0.08382 0.09472 0.09886 0.10044 0.10395 0.10632 0.10878 0.11428 0.12281 0.12988 0.13758 0.14421 0.14730 0.15178 0.15632 0.15896 0.16125 0.16762 0.16835 0.17298 0.17591 0.17691 0.18183 0.18299 0.19068 0.19282 0.19778 0.20133 0.20358 0.20709 0.21079 0.21176 0.22030 0.22581 0.23021 0.23667 0.24945 0.25345 0.26176 0.26622 0.27039 0.27425 0.28225 0.28744 0.29563 0.29907 0.30405 0.31077 0.31932 0.32376 0.32450 0.33650 0.34381 0.34981 0.35602 0.36310 0.37020 0.37290 0.38081 0.38263 0.39079 0.39562 0.40296 0.40915 0.41373 0.41990 0.42332 0.42966 0.43180 0.43476 0.44148 0.45505 0.46062 0.46523 0.46992 0.48077 0.48684 0.49644 0.49946 0.50909 0.51554 0.52346 0.52798 0.54647 0.54911 0.56084 0.57293 0.58184 0.59390 0.60974 0.61715 0.61841 0.63808 0.64323 0.66832 0.70008 0.70660 0.72996 0.73847 0.74700 0.75462 0.76495 0.77447 0.79754 0.80396 0.80757 0.83448 0.83574 0.86654 0.87139 0.88370 0.89040 0.89835 0.91303 0.92676 0.94472 0.96885 0.97079 0.97862 0.98526 0.99519 1.00487 1.02501 1.04166 1.04964 1.05063 1.05477 1.06993 1.08435 1.09543 1.10392 1.10848 1.11992 1.13132 1.14415 1.15888 1.16958 1.18241 1.19160 1.19349 1.21103 1.23187 1.24948 1.25347 1.28510 1.32056 1.33280 1.37263 1.37620 1.39942 1.45703 1.48093 1.49670 1.53742 1.57601 1.68692 1.75621 1.79819 22.33407 22.44545 22.51857 22.53174 22.55519 22.58528 22.59253 22.61323 22.63751 22.65472 22.66683 22.68364 22.69402 22.71039 22.72199 22.73553 22.75020 22.77502 22.81545 41.51451 41.55557 41.56875 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 O 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 -0.451048 -0.202962 -0.270405 -0.086650 -0.207846 -0.139831 -0.266794 -0.483403 -0.488667 -0.510641 -0.132547 0.126276 0.323619 -0.448050 -0.577491 -0.518585 0.332160 -0.421250 -0.556383 -0.397579 0.319715 -0.536519 0.239462 0.239007 0.228655 0.273221 0.203805 0.216635 0.219696 0.219079 0.201082 0.213149 0.208199 0.224357 0.235163 0.226815 0.222461 0.238964 0.247841 0.231688 0.334056 0.254287 0.237803 0.242205 0.217867 0.219385 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 O O O C C C C C C C C C C C C C C C C C C C -0.116992 -0.202962 -0.270405 0.152813 0.031161 0.088823 0.006427 -0.062963 -0.049892 -0.096409 0.075651 0.126276 0.323619 0.011469 -0.128215 -0.031780 0.332160 -0.189562 -0.302096 -0.159777 0.319715 0.142937 0.00000 -1.50227797e-01 -4.95477793e-02 -1.40573717e+00 2.82710010e+02 -4.62289928e+00 1.87109171e+02 1.97715223e+00 2.49394082e+00 1.49380577e+02 -8.7331 -3.9310 0.0006 0.0008 0.0009 9.1633 34.8183 56.9791 62.9833 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.8110 56.8838 62.9152 84.7213 90.9419 120.7042 143.8871 161.4687 171.6885 185.4300 201.6858 222.8341 228.8540 255.9188 260.2862 293.5042 300.5599 339.5646 350.4512 372.1369 396.9467 404.9365 421.9865 443.8293 459.4446 493.0309 500.5674 513.6890 559.5741 570.7418 579.2301 592.8876 611.4390 665.2831 699.6103 713.0809 721.2849 768.0138 788.3500 807.7617 812.7523 832.3249 840.2289 867.2097 876.8177 888.6721 906.5221 920.1417 928.1092 936.8106 959.7605 973.4345 999.8681 1003.6316 1007.3220 1036.4214 1050.0841 1060.6884 1083.4087 1090.5231 1101.2842 1104.4934 1112.1722 1131.2908 1139.1443 1141.7000 1148.3152 1151.1084 1173.6899 1179.7541 1197.9396 1202.0344 1213.4807 1224.2167 1228.1340 1241.0817 1252.8224 1263.2317 1270.0422 1284.9399 1298.4854 1299.4407 1305.1443 1318.7639 1321.8485 1322.8999 1333.9412 1341.4150 1347.1070 1354.2558 1357.2571 1366.7748 1383.1114 1392.9844 1424.1653 1436.8993 1442.1511 1453.6218 1461.4258 1461.9965 1463.8559 1464.7008 1473.5873 1479.5838 1494.7587 1580.0615 1620.6229 1624.7952 2932.5503 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