Gaussian 09 GINC-KIMIK2111 CBGUSER 000143220 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 192.17119999999994 0 1 AuxInfo=1/0/N:16,9,15,12,13,14,10,11,7,8,5,6,4,3,1,2/E:(5,6)(7,8)(9,10)(11,12)/rA:46CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1s3;s2;s2;s3;s3;s1;s5;s6;s10s11;s7;s8;s13s14;s9;s1;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30924.inp" -scrdir="/scratch/" chk=000143220.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000143220 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 16 2 4 9 17 5 6 18 4 7 8 19 20 21 10 22 23 11 24 25 13 26 27 14 28 29 16 30 31 12 32 33 12 34 35 36 37 15 38 39 15 40 41 42 43 44 45 46 1.5276 1.5411 1.5432 1.0963 1.5347 1.5345 1.0978 1.5275 1.5347 1.5346 1.0944 1.0954 1.0964 1.527 1.0973 1.0939 1.527 1.0938 1.0973 1.5271 1.0974 1.0944 1.527 1.0966 1.0976 1.5225 1.0954 1.0939 1.5256 1.0959 1.0971 1.5255 1.0971 1.0959 1.0958 1.0969 1.5255 1.0959 1.0971 1.5256 1.097 1.0958 1.0958 1.0969 1.0929 1.0957 1.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 4 4 9 1 1 1 5 5 6 4 4 4 7 7 8 1 1 1 3 3 20 2 2 2 10 10 22 2 2 2 11 11 24 3 3 3 13 13 26 3 3 3 14 14 28 1 1 1 16 16 30 5 5 5 12 12 32 6 6 6 12 12 34 10 10 10 11 11 36 7 7 7 15 15 38 8 8 8 15 15 40 13 13 13 14 14 42 9 9 9 44 44 45 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 4 9 17 9 17 17 5 6 18 6 18 18 7 8 19 8 19 19 3 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 13 26 27 26 27 27 14 28 29 28 29 29 16 30 31 30 31 31 12 32 33 32 33 33 12 34 35 34 35 35 11 36 37 36 37 37 15 38 39 38 39 39 15 40 41 40 41 41 14 42 43 42 43 43 44 45 46 45 46 46 111.6376 111.5709 107.5831 108.8613 109.4045 107.6818 110.6769 110.6815 109.6898 110.8605 106.6407 108.1722 110.678 110.6845 110.5989 110.8554 108.6962 105.1795 113.697 109.9973 110.4677 106.5762 110.218 105.4947 111.6624 110.2012 111.5367 109.3673 106.5894 107.3211 111.6687 111.6825 110.1965 106.4285 109.3317 107.3655 111.6629 110.1199 111.1518 109.208 107.4443 107.1048 111.6676 110.0151 109.9064 109.1575 109.1377 106.8296 113.8668 110.3138 111.3749 108.7668 109.3175 102.58 111.6451 109.6671 109.4706 109.6044 109.4162 106.9205 111.6502 109.4535 109.676 109.4144 109.6051 106.9245 111.5793 109.6812 109.4166 109.6811 109.4156 106.9542 111.6509 109.6576 109.4343 109.6184 109.4395 106.9231 111.6507 109.4511 109.6218 109.4531 109.6308 106.9161 111.5767 109.6803 109.4174 109.6726 109.4244 106.9568 112.5352 109.1688 112.4037 106.742 108.927 106.7487 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 9 9 9 17 17 17 2 2 2 9 9 9 17 17 17 2 2 2 4 4 4 17 17 17 1 1 1 6 6 6 18 18 18 1 1 1 5 5 5 18 18 18 7 7 7 8 8 8 19 19 19 4 4 4 8 8 8 19 19 19 4 4 4 7 7 7 19 19 19 2 2 2 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 1 1 1 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 7 7 7 38 38 38 39 39 39 8 8 8 40 40 40 41 41 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 5 6 18 5 6 18 5 6 18 3 20 21 3 20 21 3 20 21 16 30 31 16 30 31 16 30 31 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 1 20 21 1 20 21 1 20 21 13 26 27 13 26 27 13 26 27 14 28 29 14 28 29 14 28 29 12 32 33 12 32 33 12 32 33 12 34 35 12 34 35 12 34 35 15 38 39 15 38 39 15 38 39 15 40 41 15 40 41 15 40 41 44 45 46 44 45 46 44 45 46 11 36 37 11 36 37 11 36 37 10 36 37 10 36 37 10 36 37 14 42 43 14 42 43 14 42 43 13 42 43 13 42 43 13 42 43 59.0496 -177.6316 -58.3471 -178.8908 -55.5719 63.7126 -60.9931 62.3257 -178.3898 -178.9399 -59.5156 56.5421 57.4539 176.8783 -67.0641 -59.9739 59.4505 175.5081 -60.4127 62.1974 175.4191 63.2333 -174.1567 -60.935 -178.2509 -55.6409 57.5808 177.8341 56.0743 -63.0212 54.6188 -67.141 173.7635 -62.9128 175.3274 56.2319 -177.8233 63.1337 -56.1079 -54.6106 -173.6536 67.1048 61.9811 -57.0619 -176.3035 63.3851 -57.9675 -171.9626 -173.2997 65.3477 -48.6473 -57.1378 -178.4904 67.5146 177.8326 56.3313 -62.1977 54.6162 -66.8851 174.5859 -60.5177 177.981 59.4519 -177.8282 60.8036 -56.5596 -54.6155 -175.9837 66.6531 62.6934 -58.6749 -176.038 -54.7898 -176.4697 66.5183 67.4501 -54.2298 -171.2419 -176.8274 61.4927 -55.5194 54.7752 -66.5224 176.4654 176.8908 55.5932 -61.419 -67.4382 171.2642 54.252 -54.7886 -176.4834 66.5279 67.239 -54.4558 -171.4445 -176.9152 61.39 -55.5987 54.7823 -66.5626 176.4681 176.6463 55.3014 -61.6679 -66.9313 171.7239 54.7545 61.0673 179.3892 -62.3617 -62.3872 55.9347 174.1838 -173.6633 -55.3414 62.9077 54.4704 176.2132 -66.7572 176.1865 -62.0707 54.9589 -66.8691 54.8736 171.9032 -54.4616 -176.2044 66.7667 66.8586 -54.8841 -171.9131 -176.1928 62.0645 -54.9645 54.4667 176.1963 -66.7709 176.1841 -62.0862 54.9466 -66.8468 54.8829 171.9157 -54.4632 -176.1974 66.7703 66.8805 -54.8537 -171.886 -176.1438 62.122 -54.9103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 12246 NPrTT= 59766 LenC2= 11215 LenP2D= 36068. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 9.70D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00325 0.00391 0.00466 0.00518 0.00537 0.00565 0.00582 0.00589 0.00598 0.00634 0.00686 0.01871 0.01888 0.01961 0.01972 0.03225 0.03288 0.03412 0.03567 0.03598 0.03683 0.03709 0.03874 0.03903 0.04164 0.04187 0.04502 0.04584 0.04680 0.04759 0.04814 0.04835 0.04864 0.04880 0.04909 0.04936 0.05032 0.05321 0.05372 0.05507 0.05531 0.05585 0.05647 0.05669 0.06013 0.06045 0.06469 0.06663 0.07988 0.08084 0.08094 0.08129 0.08182 0.08204 0.08224 0.08286 0.08303 0.08346 0.08369 0.08518 0.08578 0.08778 0.08914 0.09121 0.12050 0.12058 0.12109 0.12200 0.12606 0.12688 0.14074 0.14475 0.15807 0.15959 0.15991 0.16006 0.16242 0.17259 0.17276 0.18193 0.20711 0.20808 0.22232 0.23986 0.24436 0.27605 0.27679 0.27773 0.28257 0.28285 0.28320 0.28633 0.29235 0.29363 0.29487 0.29511 0.29565 0.29696 0.30014 0.30758 0.31719 0.31980 0.33606 0.33843 0.33932 0.33969 0.33976 0.33989 0.33997 0.34002 0.34007 0.34021 0.34025 0.34045 0.34047 0.34076 0.34106 0.34135 0.34137 0.34144 0.34151 0.34157 0.34163 0.34270 0.34287 0.34340 0.34377 0.34397 0.34482 0.34654 0.35471 0.35527 RFO step: Lambda=-1.39317692D-07. 1 2 0.00064103 0.00000031 0.00000012 0.00000004 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 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1.90283 1.86261 1.94102 1.90684 1.92224 1.90412 1.92461 1.86320 1.93713 1.92513 1.90501 1.92603 1.90444 1.86445 1.94861 1.93257 1.94795 1.87675 1.87780 1.87681 1.02285 -3.10757 -1.03754 -3.04989 -0.89712 1.17291 -1.01867 1.13410 -3.07905 3.11378 -1.04871 0.96161 0.89315 3.01384 -1.25902 -1.14265 0.97805 2.98837 -1.07518 1.07509 3.07176 1.13043 -3.00248 -1.00581 -3.10442 -0.95415 1.04253 3.11764 1.00189 -1.03586 0.93597 -1.17978 3.06566 -1.09648 3.07096 1.03321 -3.11681 1.03570 -1.00058 -0.93586 -3.06654 1.18037 1.09198 -1.03870 -3.07499 1.01783 -1.11920 -3.11014 -3.11710 1.02906 -0.96188 -1.06910 3.07707 1.08612 3.10763 0.99699 -1.03692 0.95443 -1.15621 3.09307 -1.07602 3.09653 1.06262 -3.13669 1.00304 -1.02595 -0.96035 -3.10381 1.15038 1.07766 -1.06579 -3.09479 -0.97356 -3.11795 1.13012 1.13637 -1.00801 -3.04313 -3.11953 1.01927 -1.01584 0.97254 -1.13087 3.11679 3.11803 1.01463 -1.02090 -1.13858 3.04120 1.00568 -0.96788 -3.10943 1.13563 1.13540 -1.00615 -3.04428 -3.11369 1.02794 -1.01019 0.97348 -1.12939 3.11255 3.11250 1.00963 -1.03162 -1.13380 3.04650 1.00526 1.07376 -3.11886 -1.02865 -1.07881 1.01176 3.10197 -3.07448 -0.98392 1.10629 0.96329 3.10010 -1.13509 3.10139 -1.04498 1.00301 -1.14141 0.99541 3.04340 -0.96220 -3.09906 1.13578 1.14257 -0.99429 -3.04264 -3.10032 1.04600 -1.00235 0.95656 3.09677 -1.14307 3.09645 -1.04652 0.99682 -1.14765 0.99256 3.03590 -0.95662 -3.09631 1.14335 1.14786 -0.99183 -3.03536 -3.09432 1.04918 -0.99435 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000014 0.003326 0.000641 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.938289e-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 1 1 1 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 16 2 4 9 17 5 6 18 4 7 8 19 20 21 10 22 23 11 24 25 13 26 27 14 28 29 16 30 31 12 32 33 12 34 35 36 37 15 38 39 15 40 41 42 43 44 45 46 1.5687 1.5592 1.5592 1.1135 1.5556 1.5547 1.1139 1.5509 1.5516 1.5524 1.1121 1.1083 1.1112 1.5478 1.1117 1.1056 1.5476 1.1061 1.1118 1.5477 1.1115 1.1074 1.547 1.1089 1.1114 1.5463 1.1067 1.1074 1.5448 1.1079 1.1105 1.5447 1.1104 1.1079 1.1076 1.1101 1.5471 1.1078 1.1102 1.5473 1.1102 1.1078 1.1077 1.1101 1.1055 1.1058 1.1054 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 4 4 9 1 1 1 5 5 6 4 4 4 7 7 8 1 1 1 3 3 20 2 2 2 10 10 22 2 2 2 11 11 24 3 3 3 13 13 26 3 3 3 14 14 28 1 1 1 16 16 30 5 5 5 12 12 32 6 6 6 12 12 34 10 10 10 11 11 36 7 7 7 15 15 38 8 8 8 15 15 40 13 13 13 14 14 42 9 9 9 44 44 45 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 4 9 17 9 17 17 5 6 18 6 18 18 7 8 19 8 19 19 3 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 13 26 27 26 27 27 14 28 29 28 29 29 16 30 31 30 31 31 12 32 33 32 33 33 12 34 35 34 35 35 11 36 37 36 37 37 15 38 39 38 39 39 15 40 41 40 41 41 14 42 43 42 43 43 44 45 46 45 46 46 111.277 112.8925 106.3036 111.7801 107.6806 106.4961 112.112 112.21 108.1187 109.216 107.2694 107.6916 112.6033 110.3292 109.0324 109.8212 107.7764 107.0902 116.7851 108.9492 108.8781 107.1592 108.5401 106.0045 112.8151 108.6249 110.4679 109.2081 108.8014 106.7359 112.8969 110.3758 108.6567 108.8503 109.1697 106.697 112.1276 108.6045 110.3603 109.3356 109.6356 106.6136 112.3466 109.6692 108.7895 110.1177 109.1289 106.6127 115.2196 109.3145 108.6854 109.072 108.8189 105.263 111.6827 109.8114 109.0853 110.4382 108.9847 106.6981 111.6701 109.103 109.8237 108.9678 110.4351 106.7015 110.33 110.4707 109.281 110.4678 109.32 106.8961 111.582 110.063 109.0944 110.2262 109.0226 106.7182 111.2126 109.2536 110.1388 109.0968 110.2721 106.7526 110.9894 110.3053 109.1478 110.354 109.1146 106.8238 111.6503 110.731 111.6097 107.5264 107.5905 107.5301 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 9 9 9 17 17 17 2 2 2 9 9 9 17 17 17 2 2 2 4 4 4 17 17 17 1 1 1 6 6 6 18 18 18 1 1 1 5 5 5 18 18 18 7 7 7 8 8 8 19 19 19 4 4 4 8 8 8 19 19 19 4 4 4 7 7 7 19 19 19 2 2 2 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 1 1 1 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 7 7 7 38 38 38 39 39 39 8 8 8 40 40 40 41 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 5 6 18 5 6 18 5 6 18 3 20 21 3 20 21 3 20 21 16 30 31 16 30 31 16 30 31 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 1 20 21 1 20 21 1 20 21 13 26 27 13 26 27 13 26 27 14 28 29 14 28 29 14 28 29 12 32 33 12 32 33 12 32 33 12 34 35 12 34 35 12 34 35 15 38 39 15 38 39 15 38 39 15 40 41 15 40 41 15 40 41 44 45 46 44 45 46 44 45 46 11 36 37 11 36 37 11 36 37 10 36 37 10 36 37 10 36 37 14 42 43 14 42 43 14 42 43 13 42 43 13 42 43 13 42 58.5803 -178.0786 -59.4604 -174.788 -51.4469 67.1713 -58.3871 64.954 -176.4278 178.367 -60.1166 55.0649 51.1273 172.6438 -72.1748 -65.5079 56.0086 171.19 -61.5767 61.639 176.0326 64.7867 -171.9975 -57.6039 -177.8632 -54.6475 59.7461 178.6381 57.4113 -59.3416 53.6294 -67.5974 175.6497 -62.8178 175.9553 59.2025 -178.5677 59.3584 -57.3141 -53.616 -175.6898 67.6376 62.5624 -59.5115 -176.184 58.364 -64.0868 -178.1602 -178.5468 59.0023 -55.0711 -61.2032 176.3459 62.2725 178.0502 57.1187 -59.414 54.6777 -66.2538 177.2135 -61.6567 177.4119 60.8792 -179.7137 57.476 -58.7759 -55.017 -177.8273 65.9208 61.7485 -61.0618 -177.3137 -55.7868 -178.6517 64.7449 65.1082 -57.7567 -174.3601 -178.7409 58.3942 -58.2092 55.7157 -64.7986 178.5767 178.6429 58.1285 -58.4961 -65.2466 174.2391 57.6144 -55.4535 -178.1562 65.0676 65.055 -57.6477 -174.4239 -178.3995 58.8978 -57.8784 55.7739 -64.7104 178.3348 178.3312 57.8469 -59.1079 -64.9686 174.5471 57.5923 61.509 -178.711 -58.9532 -61.8353 57.9447 177.7025 -176.1718 -56.3919 63.366 55.1895 177.6256 -65.0356 177.6965 -59.8674 57.4713 -65.4009 57.0352 174.3739 -55.1226 -177.5604 65.0791 65.4708 -56.967 -174.3275 -177.6343 59.9279 -57.4326 54.8088 177.4368 -65.4882 177.418 -59.954 57.121 -65.7544 56.8736 173.9486 -54.812 -177.4118 65.5047 65.7647 -56.835 -173.9186 -177.296 60.1042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.17119999999994 AuxInfo=1/0/N:16,9,15,12,13,14,10,11,7,8,5,6,4,3,1,2/E:(5,6)(7,8)(9,10)(11,12)/rA:46CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1s3;s2;s2;s3;s3;s1;s5;s6;s10s11;s7;s8;s13s14;s9;s1;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.527588 0.000000 2.569086 3.915717 0.000000 1.541071 2.538604 1.527481 0.000000 2.518804 1.534688 4.399223 2.992592 0.000000 2.518758 1.534547 5.087645 3.896235 2.527319 0.000000 3.076858 4.456136 1.534727 2.518766 4.709323 5.421009 0.000000 3.912430 5.054412 1.534644 2.518795 5.327894 6.383870 2.527353 0.000000 1.543150 2.539324 2.988973 2.508742 3.897970 2.957041 3.661278 4.343855 0.000000 3.881764 2.533227 5.878965 4.416559 1.527028 2.951053 6.234727 6.723944 5.071752 0.000000 3.881772 2.533205 6.409612 5.071636 2.951046 1.527029 6.787453 7.586804 4.391330 2.523179 0.000000 4.365129 2.961156 6.711113 5.309307 2.525407 2.525458 6.953525 7.766119 5.289336 1.525556 1.525523 0.000000 4.492527 5.935033 2.533305 3.881750 6.235362 6.831967 1.527074 2.951042 4.765573 7.760076 8.246326 8.461599 0.000000 5.100278 6.395666 2.533243 3.881732 6.713964 7.617268 2.951058 1.527000 5.307137 8.157620 8.914710 9.139956 2.523136 0.000000 5.369684 6.735218 2.961283 4.365170 6.918309 7.838195 2.525451 2.525517 5.706498 8.414198 9.184286 9.315074 1.525458 1.525616 0.000000 2.569136 3.066933 3.633600 3.049245 4.488030 3.575159 4.725233 4.625482 1.522480 5.439159 4.715636 5.735199 5.742856 5.661207 6.408887 0.000000 1.096275 2.132401 2.815030 2.167786 2.731602 2.742820 2.727882 4.256809 2.147274 4.131705 4.139088 4.476753 4.136584 5.269944 5.221213 3.485292 0.000000 2.160742 1.097821 4.201127 2.765167 2.127307 2.147289 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0.62719 0.87168 0.91363 0.89276 0.06834 0.23002 0.17097 1.17424 0.81417 0.72060 0.65598 0.92776 0.87094 0.88199 0.18456 0.09584 0.15819 1.17425 0.81420 0.72296 0.61484 0.86782 0.91439 0.89572 0.07167 0.17910 0.17581 1.17425 0.81420 0.72299 0.61542 0.88457 0.87736 0.91587 0.12627 0.09803 0.19959 1.17426 0.81425 0.72525 0.60182 0.90334 0.87334 0.90096 0.14324 0.08546 0.16606 1.17425 0.81421 0.72327 0.61391 0.86798 0.91440 0.89565 0.06883 0.20561 0.14915 1.17425 0.81421 0.72386 0.60871 0.88245 0.90698 0.88858 0.11786 0.18858 0.11399 1.17426 0.81426 0.72538 0.60064 0.90420 0.90360 0.86970 0.15045 0.18370 0.06528 1.17420 0.81435 0.72500 0.67734 0.92473 0.90930 0.89477 0.25448 0.20725 0.16275 0.52486 0.24075 0.52288 0.25600 0.52547 0.25562 0.52211 0.25600 0.52053 0.26528 0.51899 0.27723 0.52316 0.26097 0.52309 0.26187 0.51915 0.27192 0.51873 0.27804 0.52283 0.26496 0.52054 0.27861 0.51898 0.28296 0.52250 0.25444 0.52259 0.26285 0.52057 0.28024 0.51921 0.28457 0.51930 0.28427 0.52056 0.28097 0.52076 0.27917 0.51896 0.28810 0.52048 0.28025 0.51909 0.28494 0.51925 0.28390 0.52049 0.27914 0.52060 0.27822 0.51890 0.28749 0.51772 0.25560 0.51561 0.27101 0.51765 0.25027 0.0198 0.0465 0.0900 0.1032 -104.8492 -102.8747 -102.9860 -0.0776 0.1065 -0.0613 -1.2792 0.6953 0.5839 -0.0776 0.1065 -0.0613 0.7726 -7.0985 2.4026 2.9610 1.7191 -0.1868 -2.6351 -2.2963 2.3279 1.1211 -5998.0554 -1051.9749 -612.8668 1.5520 7.2478 2.7829 10.3359 -4.8911 -1.0621 -1164.9560 -1086.9788 -282.7111 3.2521 -2.5097 -1.0249 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.17119999999994 AuxInfo=1/0/N:16,9,15,12,13,14,10,11,7,8,5,6,4,3,1,2/E:(5,6)(7,8)(9,10)(11,12)/rA:46CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1s3;s2;s2;s3;s3;s1;s5;s6;s10s11;s7;s8;s13s14;s9;s1;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.568683 0.000000 2.648721 4.011631 0.000000 1.559172 2.582027 1.550897 0.000000 2.591843 1.555574 4.528785 3.066475 0.000000 2.592602 1.554691 5.238126 3.971492 2.535516 0.000000 3.165334 4.613667 1.551563 2.581154 4.963749 5.616338 0.000000 3.988384 5.121307 1.552366 2.547148 5.378876 6.507883 2.539809 0.000000 1.559163 2.606651 3.089225 2.581865 3.985566 3.031724 3.639839 4.522464 0.000000 3.979335 2.585104 6.018085 4.508515 1.547809 2.970167 6.511350 6.776799 5.188938 0.000000 3.980284 2.585419 6.568954 5.167427 2.971237 1.547601 7.021670 7.704135 4.498403 2.535847 0.000000 4.483417 3.034767 6.887323 5.422891 2.559076 2.558644 7.243536 7.867955 5.412043 1.544783 1.544698 0.000000 4.618428 6.116571 2.571365 3.957922 6.505879 7.073668 1.547737 2.974516 4.793605 8.052627 8.518011 8.785304 0.000000 5.219866 6.509852 2.574755 3.937391 6.830394 7.802932 2.982317 1.547038 5.495866 8.270549 9.090743 9.309315 2.550028 0.000000 5.497141 6.891843 3.014460 4.446056 7.121373 8.054667 2.559388 2.553405 5.820021 8.629725 9.414883 9.568056 1.547077 1.547340 0.000000 2.622360 3.181194 3.724908 3.185670 4.647561 3.648693 4.706734 4.854245 1.546345 5.625839 4.834355 5.903253 5.720752 5.841730 6.508272 0.000000 1.113531 2.163666 2.926622 2.173836 2.773030 2.829703 2.859352 4.327157 2.157989 4.206109 4.243768 4.581668 4.331571 5.418926 5.380425 3.536183 0.000000 2.188199 1.113859 4.252801 2.796997 2.165466 2.170312 5.166873 5.179070 2.891779 2.821817 2.826835 3.402204 6.605437 6.614920 7.231097 2.885848 3.079593 0.000000 2.911565 4.331545 1.112077 2.183315 5.159868 5.398761 2.167404 2.158987 2.755138 6.600694 6.789553 7.335207 2.802934 2.797381 3.366546 3.154830 3.335381 4.450686 0.000000 2.186689 2.810752 2.155878 1.108293 2.682454 4.264452 2.822963 2.737776 3.527526 4.120092 5.288730 5.220678 4.231098 4.177220 4.558768 4.216063 2.464974 3.146844 3.077104 0.000000 2.187873 2.769796 2.176199 1.111154 3.345497 4.216732 3.525727 2.728285 2.916472 4.567597 5.240274 5.566444 4.743094 4.183032 5.019265 2.948953 3.086921 2.522412 2.514579 1.772583 0.000000 2.797902 2.181834 4.643352 3.383716 1.111734 2.820268 4.718481 5.581770 4.223770 2.182641 3.388611 2.840063 6.243292 6.923103 6.969294 5.189207 2.516253 3.082237 5.354531 2.887320 3.962003 0.000000 2.839742 2.201116 4.128037 2.703251 1.105584 3.504574 4.705471 4.694457 4.317422 2.172797 3.973195 3.504988 6.193659 6.187074 6.583177 4.862387 3.133544 2.498370 4.886367 2.054751 2.871976 1.779365 0.000000 2.839754 2.199525 5.380022 4.272601 3.504499 1.106071 5.831347 6.716217 2.667765 3.972417 2.173612 3.505466 7.183754 7.920892 8.226919 3.062289 3.218559 2.505055 5.310366 4.808271 4.424068 3.837049 4.361607 0.000000 2.798749 2.181501 5.366718 4.255282 2.820912 1.111766 5.429571 6.721806 3.293050 3.388735 2.181983 2.840194 6.858308 7.924836 7.960768 4.273889 2.581492 3.086021 5.595230 4.452457 4.752291 2.650245 3.837692 1.779333 0.000000 3.447841 4.676405 2.177886 2.789853 4.667986 5.738884 1.111506 2.814390 4.302049 6.183245 7.026955 7.009639 2.184064 3.393205 2.840998 5.424934 2.983805 5.317077 3.082711 2.577245 3.790430 4.287397 4.321832 6.151214 5.479999 0.000000 2.824274 4.301204 2.197532 2.833864 4.816268 5.036600 1.107358 3.508097 3.105357 6.338890 6.507857 6.846333 2.184857 3.989422 3.514507 4.404876 2.286634 4.991438 2.512170 3.209499 3.846590 4.469525 4.809892 5.182368 4.716495 1.779191 0.000000 4.238145 5.178058 2.190472 2.765072 5.512403 6.611716 3.503951 1.108854 4.679363 6.782877 7.703697 7.924982 3.984808 2.191560 3.515556 4.658819 4.818541 4.995535 2.493876 3.065530 2.478413 5.921775 4.775063 6.761107 6.999841 3.822612 4.356385 0.000000 4.246662 5.201485 2.180924 2.762948 5.128850 6.649501 2.814373 1.111390 5.100784 6.478714 7.739014 7.681982 3.381753 2.180680 2.829837 5.562699 4.458032 5.335996 3.078339 2.486347 3.039186 5.258901 4.315967 7.030200 6.810036 2.632265 3.828369 1.780284 0.000000 2.190228 2.858950 4.077100 3.528520 4.263384 2.679619 4.357930 5.563464 1.106663 5.309875 4.147352 5.213863 5.487038 6.488811 6.664168 2.175829 2.442153 3.298672 3.764813 4.345886 3.923991 4.376149 4.833231 2.106456 2.767222 4.963762 3.599566 5.775097 6.089867 0.000000 2.182581 3.547536 2.696104 2.789565 4.766171 4.032084 3.027251 4.164484 1.107406 6.095870 5.541130 6.381708 3.939558 4.870966 5.061033 2.173089 2.466841 3.888941 2.158770 3.762846 3.281414 4.857827 4.973270 3.689309 4.104535 3.889922 2.461314 4.474219 4.861783 1.759629 0.000000 4.775152 3.537453 6.564926 5.116176 2.187553 3.978385 6.954221 7.181386 6.108997 1.107853 3.503320 2.192925 8.470929 8.660595 8.953386 6.624099 4.865163 3.824611 7.273804 4.513103 5.232408 2.502137 2.496986 5.023556 4.219647 6.461350 6.863509 7.237831 6.720264 6.264793 6.940352 0.000000 4.309026 2.862501 6.222245 4.675592 2.180095 3.378404 6.951255 6.854501 5.392793 1.110456 2.810910 2.176135 8.467535 8.388610 8.936247 5.522769 4.783162 2.646501 6.726771 4.385048 4.464478 3.095063 2.485896 4.200244 4.067461 6.709545 6.866081 6.679485 6.612508 5.613403 6.354120 1.779721 0.000000 4.311119 2.863939 6.776669 5.337176 3.380598 2.180124 7.449732 7.805675 4.707105 2.811227 1.110428 2.175821 8.928428 9.228103 9.724785 4.682692 4.818565 2.653324 6.920225 5.535599 5.175520 4.068390 4.202515 2.486430 3.094651 7.522742 7.029183 7.646392 7.894593 4.485432 5.804701 3.823940 2.629900 0.000000 4.775938 3.537466 7.416240 6.092729 3.978957 2.187552 7.759699 8.638954 5.081677 3.503321 1.107884 2.192834 9.218977 9.972742 10.221857 5.445590 4.920254 3.830893 7.565993 6.264969 6.221543 4.218637 5.023891 2.498654 2.500652 7.802742 7.129155 8.677240 8.713990 4.511810 6.088665 4.355894 3.824079 1.779763 0.000000 5.540305 4.040950 7.915998 6.420455 3.521095 3.520664 8.324673 8.830363 6.419186 2.193186 2.193074 1.107648 9.869530 10.301669 10.610521 6.775838 5.685299 4.228814 8.358394 6.188838 6.465536 3.850581 4.344242 4.344822 3.850639 8.067406 7.950071 8.820201 8.613185 6.199292 7.422065 2.539840 2.500671 2.499836 2.540073 0.000000 4.666006 3.439389 7.044548 5.683190 2.839153 2.839663 7.160782 8.094956 5.639111 2.179722 2.180153 1.110104 8.678485 9.467747 9.546952 6.381029 4.493749 4.082345 7.549650 5.408219 6.026842 2.668633 3.833920 3.835575 2.669784 6.847924 6.682540 8.298128 7.858593 5.340772 6.508369 2.507494 3.091150 3.091235 2.507742 1.781559 0.000000 5.241760 6.708133 3.528384 4.764984 7.000667 7.539824 2.190697 3.979646 5.456199 8.536390 8.983769 9.186536 1.107817 3.512827 2.192207 6.544327 4.740017 7.325992 3.814155 4.916744 5.656237 6.573035 6.762509 7.694081 7.169213 2.507084 2.517705 5.032414 4.206816 5.995482 4.593392 8.889707 9.064972 9.503820 9.616379 10.279961 8.949645 0.000000 4.800926 6.359228 2.849908 4.287443 6.986142 7.211963 2.179993 3.389436 4.610763 8.523895 8.710052 9.160668 1.110243 2.830325 2.178480 5.405600 4.630062 6.771877 2.627157 4.803741 4.958672 6.805154 6.755501 7.150658 7.046959 3.095911 2.497424 4.223240 4.067493 5.273000 3.614413 9.056772 8.879219 9.065823 9.355331 10.249251 9.105484 1.779753 0.000000 5.405356 6.753866 2.853232 4.267557 7.301736 7.957514 3.395799 2.181386 5.365959 8.738447 9.293878 9.685008 2.831544 1.110160 2.179615 5.538715 5.700258 6.781213 2.621181 4.754170 4.401503 7.459285 6.748930 7.920811 8.130087 4.076628 4.225885 2.507149 3.094860 6.349349 4.649948 9.241611 8.800370 9.373184 10.129248 10.683142 9.891395 3.841988 2.659438 0.000000 6.129669 7.311840 3.531574 4.734345 7.508551 8.681347 3.987486 2.191007 6.489098 8.883419 9.895083 10.028027 3.513045 1.107754 2.192979 6.723698 6.369600 7.339029 3.806655 4.835595 4.840902 7.646896 6.750246 8.843433 8.849837 4.219201 5.037316 2.527665 2.503958 7.512468 5.926007 9.194707 8.936732 9.979465 10.824297 10.978807 10.224362 4.358201 3.841341 1.780034 0.000000 6.503513 7.938850 4.018837 5.501406 8.216542 9.056674 3.520182 3.516089 6.683405 9.730474 10.449779 10.644391 2.193111 2.193966 1.107672 7.324643 6.369444 8.266807 4.187962 5.661903 6.033442 8.045617 7.690191 9.169433 8.938566 3.851847 4.354658 4.360001 3.841957 7.493770 5.831027 10.057956 10.034101 10.759256 11.228603 11.694864 10.605381 2.536756 2.499702 2.501565 2.539365 0.000000 5.744401 7.019425 3.426092 4.636819 7.004191 8.231812 2.841057 2.833661 6.328689 8.472300 9.512481 9.485922 2.179983 2.179783 1.110074 7.110216 5.531466 7.419205 4.055718 4.478694 5.267201 6.773205 6.392456 8.545140 8.088579 2.671583 3.842753 3.840672 2.657282 7.153954 5.683829 8.661195 8.832930 9.871282 10.350702 10.503879 9.410051 2.502004 3.091486 3.091965 2.501499 1.780720 0.000000 2.918807 2.888466 4.496599 3.623849 4.364413 3.182913 5.513561 5.556227 2.207861 5.073106 4.102174 5.253901 6.657705 6.691730 7.408253 1.105483 3.890741 2.346445 4.094255 4.511221 3.235783 5.052816 4.682135 2.564341 4.026276 6.095601 5.201282 5.264014 6.141089 2.549149 3.105870 6.127212 4.843954 3.772964 4.715857 6.020585 5.867408 7.463979 6.431588 6.468057 7.514789 8.279993 7.922147 0.000000 3.570293 4.184899 4.438447 4.164087 5.691259 4.399105 5.310676 5.557626 2.196478 6.631002 5.562344 6.766383 6.123987 6.338135 6.973270 1.105787 4.346172 3.920483 3.659869 5.231007 3.964009 6.174788 5.955548 3.609444 4.949697 6.151849 4.928820 5.365468 6.377912 2.510473 2.497047 7.654919 6.527056 5.394708 6.017598 7.609893 7.215539 6.918764 5.619997 5.862256 7.240380 7.674915 7.693564 1.783567 0.000000 2.898869 3.562847 3.264004 2.877728 4.842826 4.387242 4.512307 4.117179 2.207312 5.881148 5.512965 6.413419 5.430782 5.104551 5.978481 1.105430 3.895598 3.111979 2.662294 3.922647 2.377731 5.462773 4.805118 3.980408 5.044435 5.233570 4.473806 3.750447 4.888836 3.107704 2.555064 6.804137 5.675360 5.279508 6.252002 7.273587 6.946342 6.373341 5.141229 4.779795 5.893736 6.785198 6.594793 1.784011 1.783567 0.000000 1.0374817 0.2174481 0.2024665 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= 217 217 217 217 217 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 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= 12246 NPrTT= 59766 LenC2= 11145 LenP2D= 35665. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.14D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 216 216 216 216 216 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -626.314562190726 -626.448437580407 -0.133875389681 -626.803451932522 -0.355014352115 -626.804555705162 -0.001103772640 -626.805607308761 -0.001051603599 -626.805651274233 -0.000043965472 -626.805651904759 -0.000000630526 -626.805825074019 -0.000173169260 -626.805825428223 -0.000000354203 -626.805825425991 0.000000002232 -626.805825443186 -0.000000017195 -626.805825443631 -0.000000000445 -626.805825443681 -0.000000000050 -626.805825443632 0.000000000049 -626.805825444 14 6.242569879606e+02 -3.848344325633e+03 1.399690446298e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063947. IVT= 166922 IEndB= 166922 NGot= 2818572288 MDV= 2522905162 LenX= 2522905162 LenY= 2522856321 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.80701600e-03 1.82926306e-02 3.54172841e-02 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009290802 0.011677942 -0.009351870 0.000186819 -0.004371254 0.005676600 0.001259020 -0.006739122 -0.005265984 0.001377482 -0.003187888 0.005985790 -0.006272574 -0.002003760 -0.004498691 -0.008067261 0.000637150 -0.004973496 0.004570313 0.005121687 0.003106127 0.001504435 -0.000683459 0.000462618 -0.004114538 0.000737973 0.007231945 -0.002766423 -0.003449227 0.002373582 -0.003616723 -0.002035318 0.003215723 -0.005910427 -0.001220047 -0.001892794 0.001956590 -0.003026099 0.002684280 0.002926295 -0.001596863 -0.003611745 0.004923629 0.000757216 0.001400834 0.002598444 0.010546330 0.000796715 0.000974351 -0.005152056 0.007122001 -0.000687373 0.004509955 -0.007597002 -0.000207572 0.009730753 0.003462486 -0.001503432 -0.008057084 -0.000589388 -0.002310366 0.004648097 -0.006505103 0.002566192 -0.002757910 0.007594974 0.008000689 -0.001040340 -0.003119873 0.005159041 0.007336380 0.001174218 0.002913484 -0.003063650 0.007177446 -0.002691948 -0.007484398 -0.002607865 -0.007522559 0.001946290 0.004072840 -0.003330582 0.003523121 -0.006516122 -0.002056775 -0.008145397 -0.001743773 -0.007033302 0.001189537 0.004544184 0.009097781 -0.001636934 0.000736388 -0.001172351 -0.007814966 -0.001772885 -0.001181652 0.003055230 -0.007477258 -0.001369582 0.003599765 -0.007107011 -0.005718624 0.003827366 0.004342029 -0.007895918 -0.002354233 -0.001311149 0.000743297 -0.003650029 0.007436241 0.001770530 -0.002963282 0.007350077 0.001268071 0.007761591 0.001749593 0.001540101 0.008070932 0.001066246 0.005607417 -0.001249568 -0.005827123 0.007873396 0.000041641 0.002119824 -0.000675400 -0.008174624 -0.001272460 -0.006338544 -0.001765509 -0.003636557 0.000893763 0.007784346 -0.000236765 0.003441984 -0.002880283 -0.005967844 0.011677942 0.004793081 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -626.817996222709 -626.818023462311 -0.000027239601 -626.818023411907 0.000000050404 -626.818023529013 -0.000000117106 -626.818023529730 -0.000000000717 -626.818023529866 -0.000000000136 -626.818023529886 -0.000000000021 -626.818023530 7 6.231566455314e+02 -3.805402102464e+03 1.378871521146e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063947. IVT= 166922 IEndB= 166922 NGot= 2818572288 MDV= 2522905162 LenX= 2522905162 LenY= 2522856321 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -9.887695 -9.886796 -9.886623 -9.881527 -9.881396 -9.881187 -9.881015 -9.880859 -9.880438 -9.880325 -9.879274 -9.878900 -9.878347 -9.878091 -9.876211 -9.875017 -0.751892 -0.741032 -0.710817 -0.671642 -0.658470 -0.656201 -0.653544 -0.614218 -0.570479 -0.540136 -0.535560 -0.529872 -0.512766 -0.485067 -0.482755 -0.469309 -0.421185 -0.410773 -0.405378 -0.387228 -0.379723 -0.379229 -0.373888 -0.369744 -0.368606 -0.362967 -0.341783 -0.331785 -0.326807 -0.320842 -0.319127 -0.315385 -0.307257 -0.299417 -0.292850 -0.287374 -0.286187 -0.285838 -0.275241 -0.270721 -0.266159 -0.260631 -0.256484 -0.252216 -0.242317 -0.235829 -0.232602 0.078517 0.084862 0.093669 0.096238 0.103198 0.106101 0.109375 0.111679 0.115965 0.119247 0.123027 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1.177566 1.184898 1.186192 1.209698 1.220138 1.235648 1.242253 1.251459 1.266142 1.298682 1.320439 1.356308 1.389483 1.412409 1.420861 1.463051 1.478446 1.500427 1.666903 22.459996 22.512565 22.561762 22.600633 22.618068 22.621097 22.622578 22.665875 22.680077 22.682957 22.693802 22.700267 22.710471 22.715238 22.722436 22.742946 15.958728 15.958617 15.958547 15.958518 15.958585 15.958186 15.958301 15.958345 15.957984 15.958307 15.957531 15.957672 15.957407 15.957480 15.956824 15.957602 1.271075 1.289637 1.322568 1.382989 1.383181 1.394571 1.410612 1.441671 1.358090 1.344705 1.347677 1.383099 1.397914 1.182717 1.057019 1.210554 0.883442 0.927695 0.932295 0.965812 0.982462 0.998189 1.066226 1.028546 1.011137 1.019133 1.146833 1.171567 1.076507 1.174968 1.159027 1.189153 1.201072 1.265430 1.185098 1.156805 1.122269 1.151680 1.139292 1.189403 1.180996 1.100920 1.143570 1.347738 1.312956 1.399133 1.442254 1.010216 1.105324 1.038079 1.067949 1.081289 0.969703 0.993716 0.986893 1.104396 1.052318 1.061551 1.089021 1.011861 0.888026 1.065544 0.970902 1.200647 1.146524 1.182773 1.221287 1.212506 1.141258 1.119886 1.203065 1.228166 1.408909 1.270014 1.341777 1.425895 1.203967 1.284486 1.335242 1.252739 1.356825 1.308687 1.217219 1.257530 1.187310 1.157919 1.261064 1.223682 1.233035 1.388879 1.309557 1.316033 1.536313 1.409520 1.562600 1.373329 1.474162 1.404148 1.410284 1.429468 1.481525 1.611309 1.506930 1.540943 1.600624 1.740190 1.813379 1.579533 1.461595 1.484188 1.376603 1.523242 1.956140 2.129037 2.227329 1.990701 2.372583 2.553325 2.438174 2.182399 2.452703 2.444806 2.403283 2.372367 2.336193 2.279744 2.170691 2.151211 2.225311 2.233281 2.109958 2.141317 1.948334 1.814142 1.817237 2.030856 1.548070 1.490162 1.599190 2.072921 1.917239 2.044045 3.030772 2.911053 2.335505 2.908647 3.037171 2.981541 3.064321 3.064200 3.104051 3.063395 3.034293 3.088890 2.959276 2.966732 2.840088 2.909933 2.799163 2.695645 2.604458 2.623049 2.721372 2.730342 2.706600 2.717937 2.762374 2.677584 2.706023 2.780497 2.750127 2.759910 2.717095 2.641284 2.729628 2.688588 2.734790 2.739740 2.742380 2.767180 2.753349 2.730270 2.840119 2.826491 2.884262 2.922876 2.978417 3.131714 57.421562 57.421157 57.416143 57.411378 57.411690 57.408508 57.412011 57.391529 57.374318 57.362991 57.390458 57.390961 57.392646 57.389966 57.390328 57.377979 6.231566455314D+02 PT2252.900S 2017-07-17T13:48:56.000+02:00 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 C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.024523 0.008281 0.054437 -0.590384 -0.507095 -0.509062 -0.481239 -0.485285 -0.484260 -0.430762 -0.428549 -0.387979 -0.427250 -0.419471 -0.391469 -0.744170 0.234393 0.221115 0.218906 0.221895 0.214183 0.203786 0.215869 0.215042 0.208935 0.203222 0.212217 0.200843 0.198052 0.223064 0.214555 0.199186 0.196221 0.196429 0.198471 0.200078 0.192931 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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 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0.64423 0.86225 0.90081 0.88906 0.06537 0.20423 0.17899 1.17429 0.81420 0.71930 0.67353 0.92044 0.85754 0.87712 0.17634 0.08358 0.16673 1.17430 0.81423 0.72178 0.63331 0.85590 0.90850 0.88747 0.06890 0.17427 0.17117 1.17430 0.81423 0.72180 0.63390 0.87474 0.86852 0.90866 0.12619 0.09757 0.18974 1.17431 0.81428 0.72385 0.62122 0.89437 0.86363 0.89413 0.14163 0.08842 0.16360 1.17431 0.81423 0.72214 0.63170 0.85737 0.90296 0.89102 0.07150 0.19087 0.15220 1.17431 0.81424 0.72230 0.62908 0.87024 0.90386 0.87727 0.11337 0.19088 0.10979 1.17431 0.81428 0.72385 0.62079 0.89764 0.89641 0.85614 0.15424 0.18239 0.06401 1.17425 0.81438 0.72336 0.68930 0.91711 0.89796 0.88886 0.24969 0.19701 0.17427 0.51718 0.28025 0.51581 0.28813 0.51759 0.28094 0.51612 0.27497 0.51400 0.29026 0.51277 0.29858 0.51821 0.27112 0.51796 0.27365 0.51301 0.29315 0.51287 0.29618 0.51726 0.27458 0.51524 0.28958 0.51297 0.29863 0.51727 0.26990 0.51693 0.27743 0.51525 0.29082 0.51337 0.29758 0.51349 0.29724 0.51522 0.29106 0.51548 0.28790 0.51337 0.30025 0.51517 0.28985 0.51345 0.29741 0.51359 0.29542 0.51524 0.28992 0.51545 0.28745 0.51342 0.29926 0.51262 0.26604 0.51120 0.27760 0.51250 0.26311 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 C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.003485 -0.006061 0.032495 -0.541465 -0.475280 -0.479110 -0.461494 -0.454429 -0.463071 -0.409843 -0.409655 -0.379428 -0.408284 -0.405338 -0.384074 -0.726190 0.202572 0.196060 0.201467 0.208913 0.195737 0.188653 0.210670 0.208391 0.193834 0.190954 0.208160 0.195188 0.188400 0.212831 0.205644 0.193925 0.189044 0.189272 0.193722 0.196626 0.186377 0.194983 0.189143 0.190988 0.194840 0.197104 0.187316 0.221335 0.211196 0.224397 0.00000 1.10434444e-02 2.21178409e-03 1.90656751e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0281 0.0056 0.0485 0.0563 -104.4795 -103.3132 -103.4883 0.0185 0.0141 -0.2055 -0.7192 0.4471 0.2721 0.0185 0.0141 -0.2055 0.5298 -6.9890 2.6830 2.6604 0.4187 0.3224 -2.3227 -2.1009 2.4110 0.7222 -6287.0676 -1087.3942 -617.8183 -1.9296 -9.5753 -2.6143 -29.9374 -18.8755 -43.0179 -1224.4355 -1142.6932 -290.7239 -11.4717 -7.9051 -4.2832 0 -626.8180235 5.391E-9 1.281E-5 -0.5347148,0.332434,0.2022809,0.0137767,0.0104576,-0.1527972 C01 [X(C16H30)] 0.0110434 0.0022118 0.0190657 @ -0.000007408 0.000035316 -0.000033201 0.000017202 -0.000013913 0.000032125 0.000004356 -0.000022925 -0.000005153 0.000045807 -0.000013874 -0.000010268 -0.000019830 -0.000024836 -0.000007864 0.000006903 -0.000000553 0.000003067 0.000009972 -0.000003992 -0.000009754 -0.000003086 -0.000008959 0.000003416 -0.000045707 -0.000001551 -0.000007027 -0.000003391 0.000007787 0.000010924 0.000004880 -0.000007381 -0.000017423 0.000018826 0.000000184 0.000019075 0.000007099 0.000004613 -0.000014687 -0.000000871 0.000008848 0.000012544 -0.000014962 -0.000002442 -0.000000669 -0.000003075 -0.000013517 -0.000000340 -0.000002049 0.000005685 0.000009742 0.000003851 0.000005700 -0.000004094 0.000000257 0.000009564 -0.000025297 0.000011733 -0.000005999 0.000008632 -0.000004171 0.000004840 -0.000016112 0.000001888 0.000002366 0.000017536 0.000001901 -0.000005249 0.000001148 0.000017028 0.000027421 0.000002230 0.000005809 0.000000423 0.000002395 0.000005108 -0.000003260 0.000011910 -0.000003957 0.000011617 0.000012517 -0.000007450 0.000000450 -0.000010280 -0.000003826 -0.000006831 0.000012283 -0.000042964 0.000016526 0.000001557 -0.000001577 0.000002671 -0.000002580 0.000002637 -0.000017978 0.000017107 0.000000999 -0.000004356 0.000001278 0.000000224 -0.000002224 -0.000009869 -0.000001595 0.000003262 0.000013456 -0.000004636 0.000001088 -0.000000040 0.000004228 -0.000004105 0.000022760 -0.000000238 0.000003392 0.000008960 -0.000001950 0.000020510 -0.000006958 -0.000000796 0.000008330 -0.000007715 0.000002789 -0.000011960 -0.000010021 0.000006317 0.000015176 0.000003300 0.000001410 -0.000005425 0.000005703 -0.000012315 -0.000010278 -0.000010026 0.000004612 0.000010738 -0.000002049 0.000000017 -0.000014901 -0.000022239 192.17119999999994 AuxInfo=1/0/N:16,9,15,12,13,14,10,11,7,8,5,6,4,3,1,2/E:(5,6)(7,8)(9,10)(11,12)/rA:46CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1s3;s2;s2;s3;s3;s1;s5;s6;s10s11;s7;s8;s13s14;s9;s1;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2100 CBGUSER 000143220 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C16H30)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.17119999999994 0 1 AuxInfo=1/0/N:16,9,15,12,13,14,10,11,7,8,5,6,4,3,1,2/E:(5,6)(7,8)(9,10)(11,12)/rA:46CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1s3;s2;s2;s3;s3;s1;s5;s6;s10s11;s7;s8;s13s14;s9;s1;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2852.inp" -scrdir="/scratch/" chk=000143220-Freq.chk nprocshared=8 mem=21GB #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 000143220 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000573 0.000111 0.079808 0.025568 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.629010e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1176.5559215387 220 504 220 63 63 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 0 192.17119999999994 AuxInfo=1/0/N:16,9,15,12,13,14,10,11,7,8,5,6,4,3,1,2/E:(5,6)(7,8)(9,10)(11,12)/rA:46CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1s3;s2;s2;s3;s3;s1;s5;s6;s10s11;s7;s8;s13s14;s9;s1;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.568683 0.000000 2.648720 4.011631 0.000000 1.559172 2.582027 1.550897 0.000000 2.591843 1.555574 4.528785 3.066475 0.000000 2.592602 1.554691 5.238126 3.971492 2.535515 0.000000 3.165333 4.613667 1.551564 2.581154 4.963749 5.616337 0.000000 3.988384 5.121308 1.552366 2.547148 5.378876 6.507883 2.539810 0.000000 1.559162 2.606651 3.089226 2.581866 3.985565 3.031723 3.639840 4.522464 0.000000 3.979335 2.585104 6.018085 4.508515 1.547808 2.970167 6.511349 6.776799 5.188938 0.000000 3.980284 2.585419 6.568953 5.167427 2.971236 1.547601 7.021669 7.704135 4.498402 2.535847 0.000000 4.483418 3.034767 6.887323 5.422891 2.559076 2.558644 7.243536 7.867955 5.412042 1.544783 1.544699 0.000000 4.618427 6.116571 2.571365 3.957922 6.505880 7.073668 1.547738 2.974517 4.793605 8.052627 8.518011 8.785304 0.000000 5.219866 6.509852 2.574755 3.937391 6.830394 7.802932 2.982317 1.547038 5.495866 8.270549 9.090743 9.309315 2.550027 0.000000 5.497141 6.891842 3.014459 4.446056 7.121373 8.054667 2.559387 2.553405 5.820021 8.629724 9.414882 9.568056 1.547076 1.547339 0.000000 2.622360 3.181194 3.724908 3.185670 4.647561 3.648693 4.706734 4.854246 1.546345 5.625840 4.834355 5.903254 5.720752 5.841730 6.508271 0.000000 1.113531 2.163666 2.926622 2.173836 2.773029 2.829703 2.859352 4.327158 2.157989 4.206109 4.243768 4.581668 4.331571 5.418926 5.380425 3.536183 0.000000 2.188199 1.113858 4.252801 2.796997 2.165466 2.170311 5.166873 5.179070 2.891778 2.821817 2.826835 3.402204 6.605437 6.614921 7.231097 2.885848 3.079593 0.000000 2.911564 4.331545 1.112077 2.183315 5.159868 5.398761 2.167404 2.158987 2.755138 6.600693 6.789552 7.335206 2.802934 2.797381 3.366546 3.154829 3.335381 4.450685 0.000000 2.186689 2.810752 2.155878 1.108293 2.682454 4.264451 2.822962 2.737776 3.527526 4.120092 5.288729 5.220678 4.231098 4.177220 4.558767 4.216063 2.464973 3.146843 3.077103 0.000000 2.187873 2.769796 2.176199 1.111154 3.345498 4.216732 3.525727 2.728285 2.916472 4.567598 5.240274 5.566444 4.743093 4.183031 5.019264 2.948953 3.086921 2.522413 2.514578 1.772584 0.000000 2.797903 2.181835 4.643352 3.383716 1.111734 2.820268 4.718480 5.581770 4.223770 2.182641 3.388611 2.840063 6.243291 6.923103 6.969293 5.189208 2.516253 3.082237 5.354530 2.887320 3.962004 0.000000 2.839743 2.201116 4.128037 2.703251 1.105584 3.504574 4.705471 4.694457 4.317422 2.172797 3.973195 3.504987 6.193659 6.187075 6.583176 4.862387 3.133543 2.498370 4.886367 2.054751 2.871977 1.779365 0.000000 2.839754 2.199524 5.380022 4.272601 3.504499 1.106071 5.831347 6.716218 2.667766 3.972416 2.173612 3.505466 7.183754 7.920892 8.226919 3.062290 3.218559 2.505054 5.310366 4.808271 4.424069 3.837049 4.361607 0.000000 2.798749 2.181501 5.366718 4.255282 2.820911 1.111766 5.429570 6.721806 3.293050 3.388735 2.181983 2.840195 6.858308 7.924836 7.960768 4.273889 2.581492 3.086021 5.595229 4.452457 4.752291 2.650246 3.837692 1.779332 0.000000 3.447841 4.676405 2.177886 2.789853 4.667986 5.738883 1.111506 2.814390 4.302049 6.183244 7.026954 7.009638 2.184065 3.393205 2.840998 5.424934 2.983805 5.317077 3.082711 2.577245 3.790430 4.287396 4.321831 6.151214 5.479999 0.000000 2.824274 4.301204 2.197532 2.833864 4.816268 5.036600 1.107358 3.508097 3.105358 6.338890 6.507857 6.846333 2.184857 3.989422 3.514507 4.404876 2.286634 4.991438 2.512170 3.209499 3.846590 4.469525 4.809893 5.182368 4.716495 1.779191 0.000000 4.238145 5.178059 2.190473 2.765072 5.512404 6.611717 3.503951 1.108854 4.679364 6.782878 7.703697 7.924982 3.984808 2.191560 3.515555 4.658819 4.818542 4.995536 2.493876 3.065530 2.478413 5.921775 4.775064 6.761107 6.999842 3.822612 4.356386 0.000000 4.246662 5.201485 2.180924 2.762948 5.128850 6.649501 2.814373 1.111389 5.100784 6.478714 7.739014 7.681982 3.381753 2.180680 2.829836 5.562699 4.458032 5.335996 3.078339 2.486348 3.039186 5.258901 4.315968 7.030201 6.810036 2.632265 3.828369 1.780285 0.000000 2.190228 2.858949 4.077101 3.528520 4.263384 2.679618 4.357930 5.563465 1.106664 5.309875 4.147351 5.213863 5.487038 6.488811 6.664168 2.175829 2.442153 3.298671 3.764814 4.345885 3.923992 4.376149 4.833231 2.106456 2.767222 4.963762 3.599566 5.775098 6.089868 0.000000 2.182581 3.547536 2.696104 2.789565 4.766171 4.032084 3.027251 4.164484 1.107407 6.095870 5.541129 6.381708 3.939557 4.870966 5.061032 2.173089 2.466841 3.888942 2.158770 3.762845 3.281414 4.857827 4.973270 3.689310 4.104535 3.889921 2.461314 4.474219 4.861783 1.759630 0.000000 4.775152 3.537453 6.564926 5.116176 2.187553 3.978384 6.954221 7.181386 6.108996 1.107853 3.503319 2.192924 8.470930 8.660595 8.953385 6.624100 4.865163 3.824611 7.273803 4.513103 5.232408 2.502137 2.496986 5.023555 4.219647 6.461350 6.863509 7.237832 6.720264 6.264793 6.940352 0.000000 4.309026 2.862501 6.222245 4.675591 2.180095 3.378404 6.951255 6.854501 5.392792 1.110456 2.810910 2.176136 8.467536 8.388610 8.936246 5.522770 4.783162 2.646500 6.726770 4.385047 4.464479 3.095064 2.485896 4.200243 4.067461 6.709545 6.866081 6.679486 6.612508 5.613402 6.354120 1.779721 0.000000 4.311119 2.863939 6.776669 5.337176 3.380597 2.180124 7.449731 7.805675 4.707104 2.811228 1.110428 2.175822 8.928428 9.228103 9.724784 4.682692 4.818565 2.653323 6.920225 5.535599 5.175520 4.068390 4.202515 2.486429 3.094651 7.522741 7.029182 7.646392 7.894593 4.485432 5.804701 3.823940 2.629900 0.000000 4.775938 3.537466 7.416240 6.092729 3.978956 2.187552 7.759699 8.638955 5.081677 3.503321 1.107884 2.192834 9.218977 9.972742 10.221857 5.445590 4.920254 3.830893 7.565993 6.264969 6.221543 4.218638 5.023891 2.498653 2.500652 7.802741 7.129155 8.677241 8.713990 4.511810 6.088665 4.355894 3.824078 1.779763 0.000000 5.540305 4.040951 7.915998 6.420455 3.521095 3.520664 8.324672 8.830363 6.419186 2.193186 2.193074 1.107648 9.869530 10.301668 10.610521 6.775838 5.685298 4.228813 8.358394 6.188838 6.465536 3.850582 4.344242 4.344822 3.850639 8.067405 7.950070 8.820202 8.613185 6.199292 7.422065 2.539840 2.500671 2.499837 2.540073 0.000000 4.666006 3.439389 7.044548 5.683190 2.839152 2.839662 7.160782 8.094956 5.639110 2.179722 2.180154 1.110104 8.678485 9.467747 9.546951 6.381030 4.493749 4.082345 7.549650 5.408219 6.026842 2.668633 3.833920 3.835575 2.669784 6.847923 6.682539 8.298129 7.858593 5.340771 6.508369 2.507494 3.091150 3.091236 2.507742 1.781559 0.000000 5.241760 6.708133 3.528384 4.764984 7.000666 7.539823 2.190696 3.979646 5.456199 8.536389 8.983768 9.186535 1.107817 3.512826 2.192207 6.544327 4.740017 7.325992 3.814155 4.916744 5.656237 6.573034 6.762509 7.694081 7.169212 2.507084 2.517705 5.032414 4.206815 5.995482 4.593391 8.889707 9.064971 9.503820 9.616378 10.279960 8.949644 0.000000 4.800925 6.359228 2.849908 4.287444 6.986142 7.211962 2.179994 3.389436 4.610763 8.523895 8.710051 9.160667 1.110243 2.830325 2.178480 5.405599 4.630061 6.771877 2.627157 4.803741 4.958672 6.805154 6.755501 7.150658 7.046959 3.095911 2.497424 4.223241 4.067494 5.273000 3.614412 9.056771 8.879219 9.065823 9.355331 10.249251 9.105483 1.779753 0.000000 5.405356 6.753865 2.853232 4.267557 7.301736 7.957514 3.395799 2.181386 5.365959 8.738447 9.293877 9.685007 2.831544 1.110161 2.179615 5.538715 5.700257 6.781213 2.621181 4.754170 4.401502 7.459284 6.748930 7.920811 8.130086 4.076628 4.225885 2.507149 3.094859 6.349350 4.649948 9.241610 8.800370 9.373184 10.129248 10.683142 9.891395 3.841988 2.659439 0.000000 6.129669 7.311841 3.531574 4.734345 7.508552 8.681347 3.987486 2.191007 6.489099 8.883420 9.895083 10.028027 3.513045 1.107755 2.192979 6.723698 6.369600 7.339030 3.806655 4.835596 4.840903 7.646896 6.750246 8.843434 8.849837 4.219202 5.037316 2.527666 2.503958 7.512468 5.926007 9.194708 8.936732 9.979465 10.824298 10.978807 10.224362 4.358201 3.841342 1.780034 0.000000 6.503512 7.938850 4.018837 5.501406 8.216542 9.056673 3.520182 3.516089 6.683405 9.730474 10.449778 10.644391 2.193111 2.193965 1.107672 7.324642 6.369443 8.266807 4.187962 5.661903 6.033441 8.045617 7.690191 9.169433 8.938566 3.851847 4.354658 4.360000 3.841957 7.493770 5.831026 10.057956 10.034101 10.759256 11.228603 11.694864 10.605381 2.536756 2.499702 2.501565 2.539364 0.000000 5.744400 7.019425 3.426092 4.636819 7.004191 8.231811 2.841057 2.833661 6.328689 8.472300 9.512481 9.485922 2.179983 2.179782 1.110074 7.110216 5.531466 7.419205 4.055718 4.478694 5.267201 6.773204 6.392457 8.545140 8.088579 2.671584 3.842753 3.840672 2.657282 7.153954 5.683829 8.661195 8.832930 9.871282 10.350702 10.503879 9.410051 2.502004 3.091486 3.091965 2.501499 1.780720 0.000000 2.918807 2.888466 4.496598 3.623849 4.364413 3.182913 5.513561 5.556227 2.207861 5.073107 4.102175 5.253902 6.657705 6.691730 7.408252 1.105483 3.890741 2.346445 4.094255 4.511221 3.235783 5.052816 4.682136 2.564341 4.026276 6.095601 5.201282 5.264014 6.141089 2.549149 3.105870 6.127213 4.843954 3.772964 4.715857 6.020585 5.867408 7.463978 6.431587 6.468057 7.514789 8.279992 7.922147 0.000000 3.570293 4.184898 4.438447 4.164087 5.691260 4.399105 5.310676 5.557627 2.196478 6.631002 5.562344 6.766383 6.123988 6.338136 6.973270 1.105786 4.346173 3.920483 3.659869 5.231007 3.964009 6.174788 5.955548 3.609445 4.949697 6.151849 4.928821 5.365469 6.377912 2.510474 2.497048 7.654919 6.527055 5.394707 6.017597 7.609893 7.215539 6.918765 5.619998 5.862257 7.240381 7.674915 7.693565 1.783567 0.000000 2.898869 3.562847 3.264004 2.877729 4.842827 4.387243 4.512307 4.117179 2.207312 5.881149 5.512965 6.413420 5.430782 5.104551 5.978481 1.105430 3.895598 3.111979 2.662294 3.922647 2.377730 5.462774 4.805118 3.980408 5.044435 5.233570 4.473806 3.750447 4.888836 3.107705 2.555065 6.804137 5.675360 5.279508 6.252002 7.273588 6.946342 6.373341 5.141228 4.779795 5.893736 6.785198 6.594793 1.784010 1.783567 0.000000 C16H30 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 0 192.17119999999994 AuxInfo=1/0/N:16,9,15,12,13,14,10,11,7,8,5,6,4,3,1,2/E:(5,6)(7,8)(9,10)(11,12)/rA:46CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1s3;s2;s2;s3;s3;s1;s5;s6;s10s11;s7;s8;s13s14;s9;s1;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0374816 0.2174481 0.2024665 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= 12246 NPrTT= 59766 LenC2= 11145 LenP2D= 35665. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.14D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 215 216 216 216 216 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -626.368791344917 -626.491011830511 -0.122220485594 -626.815937614920 -0.324925784409 -626.816829789795 -0.000892174874 -626.817881959686 -0.001052169891 -626.817927138103 -0.000045178418 -626.817927960594 -0.000000822491 -626.818068211152 -0.000140250558 -626.818068679335 -0.000000468182 -626.818068676441 0.000000002894 -626.818068698121 -0.000000021681 -626.818068698803 -0.000000000682 -626.818068698837 -0.000000000034 -626.818068698865 -0.000000000027 -626.818068699 14 6.231564759135e+02 -3.805401933811e+03 1.378871467660e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301064323. IVT= 167298 IEndB= 167298 NGot= 2818572288 MDV= 2522904786 LenX= 2522904786 LenY= 2522855945 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= 24310 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= 2818571604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300910223. 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= 24310 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= 9.89D-15 1.00D-09 XBig12= 1.42D+02 1.95D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 9.89D-15 1.00D-09 XBig12= 8.45D+00 2.92D-01. 138 vectors produced by pass 2 Test12= 9.89D-15 1.00D-09 XBig12= 2.61D-02 1.42D-02. 138 vectors produced by pass 3 Test12= 9.89D-15 1.00D-09 XBig12= 4.84D-06 1.32D-04. 50 vectors produced by pass 4 Test12= 9.89D-15 1.00D-09 XBig12= 1.78D-10 9.15D-07. 3 vectors produced by pass 5 Test12= 9.89D-15 1.00D-09 XBig12= 5.48D-15 6.55D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 605 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.566 0.340 154.880 -0.902 1.283 145.047 262.181 0.782 257.279 -0.104 -1.077 254.443 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2749.300S 2017-07-17T13:55:09.000+02:00 -9.88770 -9.88680 -9.88663 -9.88153 -9.88140 -9.88119 -9.88101 -9.88086 -9.88043 -9.88032 -9.87928 -9.87890 -9.87834 -9.87809 -9.87622 -9.87501 -0.75190 -0.74103 -0.71082 -0.67164 -0.65847 -0.65620 -0.65355 -0.61422 -0.57048 -0.54014 -0.53556 -0.52987 -0.51276 -0.48507 -0.48275 -0.46931 -0.42118 -0.41078 -0.40538 -0.38723 -0.37972 -0.37923 -0.37389 -0.36975 -0.36861 -0.36297 -0.34178 -0.33179 -0.32681 -0.32085 -0.31913 -0.31539 -0.30725 -0.29942 -0.29285 -0.28737 -0.28619 -0.28584 -0.27524 -0.27072 -0.26616 -0.26063 -0.25649 -0.25221 -0.24231 -0.23583 -0.23260 0.07851 0.08485 0.09367 0.09624 0.10319 0.10610 0.10937 0.11167 0.11597 0.11925 0.12303 0.12760 0.13307 0.13979 0.14660 0.14958 0.15511 0.15803 0.16159 0.16776 0.17244 0.17825 0.18047 0.18821 0.19027 0.19354 0.19427 0.19790 0.20220 0.20268 0.20692 0.20845 0.21437 0.21607 0.21723 0.22305 0.22566 0.22874 0.23163 0.23750 0.24351 0.24938 0.25049 0.25885 0.26427 0.26816 0.28823 0.29496 0.30137 0.30713 0.31073 0.31615 0.32216 0.32426 0.32769 0.34609 0.35155 0.35222 0.36322 0.36909 0.37074 0.37854 0.38645 0.38886 0.39374 0.40709 0.41428 0.42836 0.43659 0.44212 0.45788 0.46540 0.47186 0.48162 0.48628 0.49593 0.50095 0.51168 0.51791 0.52476 0.53869 0.54294 0.55646 0.57401 0.58011 0.61572 0.63040 0.67152 0.67676 0.70562 0.72052 0.74648 0.75865 0.77448 0.81119 0.85135 0.85766 0.89654 0.91865 0.93342 0.94902 0.96566 0.96701 0.97355 0.97876 0.99677 1.01506 1.02574 1.03436 1.04921 1.06627 1.08921 1.09368 1.11725 1.12061 1.12374 1.12939 1.13387 1.14240 1.14866 1.15662 1.17011 1.17757 1.18490 1.18619 1.20970 1.22014 1.23565 1.24226 1.25145 1.26614 1.29869 1.32042 1.35630 1.38949 1.41242 1.42087 1.46305 1.47845 1.50043 1.66690 22.45999 22.51256 22.56176 22.60063 22.61806 22.62110 22.62259 22.66588 22.68007 22.68296 22.69380 22.70026 22.71047 22.71525 22.72243 22.74294 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 C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.003243 -0.006102 0.032365 -0.541723 -0.475310 -0.478839 -0.461364 -0.454698 -0.462870 -0.409693 -0.409570 -0.379482 -0.408474 -0.405277 -0.383992 -0.726261 0.202694 0.196065 0.201496 0.209022 0.195832 0.188671 0.210680 0.208337 0.193755 0.190981 0.208160 0.195251 0.188516 0.212765 0.205598 0.193900 0.188979 0.189221 0.193697 0.196617 0.186348 0.195010 0.189235 0.191005 0.194855 0.197078 0.187316 0.221345 0.211206 0.224411 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 C C C C C C C C C C C C C C C C 0.205937 0.189963 0.233861 -0.136869 -0.075960 -0.076747 -0.062223 -0.070932 -0.044507 -0.026813 -0.026652 0.003483 -0.024228 -0.019416 0.000402 -0.069299 0.00000 1.10030274e-02 5.07827910e-03 1.84326697e-02 1.99565806e+02 3.39750742e-01 1.54879518e+02 -9.02105940e-01 1.28343071e+00 1.45046927e+02 -11.9652 -0.0004 0.0002 0.0004 6.3048 14.0818 28.7665 42.9530 55.9889 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 26.9150 42.5759 55.9748 77.2195 79.7630 124.6108 141.2477 180.0306 209.6985 213.1325 220.5128 250.0529 256.9081 308.5100 316.5323 336.3191 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