Gaussian 09 GINC-KIMIK2069 CBGUSER 000210709 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 358.2390999999997 0 1 AuxInfo=1/0/N:25,26,12,13,14,17,18,21,22,15,16,9,27,28,7,10,11,23,24,19,20,8,6,1,4,5,2,3/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)(16,17)(18,19)(20,21)(25,26)(27,28)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:55OOOOONCCCC3C3CCCC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s6s7;s8;s8;s7;s6;s6;s10;s11;s10;s11;s2s15;s3s16;s17;s18;s4s19s21;s5s20s22;s13;s14;s2s4;s3s5;s7;s9;s9;s12;s12;s12;s13;s13;s14;s14;s1;s15;s16;s17;s18;s21;s22;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23136.inp" -scrdir="/scratch/" chk=000210709.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000210709 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 25 25 25 26 26 26 27 27 28 28 8 39 19 27 20 28 23 27 24 28 9 13 14 8 9 12 29 10 11 30 31 15 17 16 18 32 33 34 25 35 36 26 37 38 19 40 20 41 21 42 22 43 23 24 23 44 24 45 46 47 48 49 50 51 52 53 54 55 1.4423 0.9799 1.389 1.4666 1.39 1.4654 1.3887 1.4659 1.3893 1.4657 1.4979 1.5004 1.5013 1.5603 1.55 1.5296 1.1191 1.533 1.5294 1.1133 1.11 1.4172 1.3977 1.4189 1.395 1.0994 1.0968 1.0947 1.5297 1.1134 1.1114 1.5292 1.1188 1.1112 1.3754 1.0961 1.3747 1.0893 1.4132 1.0918 1.4144 1.0914 1.4264 1.427 1.3764 1.0863 1.3762 1.0859 1.0982 1.0968 1.094 1.0988 1.0959 1.0942 1.0979 1.0979 1.0979 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 8 19 20 23 24 9 9 13 8 8 8 9 9 12 1 1 1 7 7 10 6 6 6 7 7 30 8 8 15 8 8 16 7 7 7 32 32 33 6 6 6 25 25 35 6 6 6 26 26 37 10 10 19 11 11 20 10 10 21 11 11 22 2 2 15 3 3 16 17 17 23 18 18 24 4 4 19 5 5 20 13 13 13 46 46 47 14 14 14 49 49 50 2 2 2 4 4 52 3 3 3 5 5 54 1 2 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 39 27 28 27 28 13 14 14 9 12 29 12 29 29 7 10 11 10 11 11 7 30 31 30 31 31 15 17 17 16 18 18 32 33 34 33 34 34 25 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108.0958 107.9807 108.1007 107.848 107.8552 107.8923 107.891 116.968 108.1513 107.8829 107.8766 107.8783 107.8597 116.9147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 39 39 27 27 19 19 19 28 28 20 20 20 27 27 23 23 23 28 28 24 24 24 13 13 13 14 14 14 9 9 9 14 14 14 9 9 9 13 13 13 9 9 9 12 12 12 29 29 29 8 8 8 12 12 12 29 29 29 8 8 8 9 9 9 29 29 29 1 1 7 7 11 11 1 1 7 7 10 10 8 8 17 17 8 8 15 15 8 8 18 18 8 8 16 16 6 6 6 35 35 35 36 36 36 6 6 6 37 37 37 38 38 38 10 10 40 40 11 11 41 41 10 10 42 42 11 11 43 43 2 2 15 15 3 3 16 16 17 17 44 44 18 18 45 45 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 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 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 8 8 8 19 19 27 27 27 20 20 28 28 28 23 23 27 27 27 24 24 28 28 28 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 7 10 11 15 23 4 52 53 16 24 5 54 55 19 21 2 52 53 20 22 3 54 55 7 30 31 7 30 31 25 35 36 25 35 36 26 37 38 26 37 38 1 10 11 1 10 11 1 10 11 6 30 31 6 30 31 6 30 31 32 33 34 32 33 34 32 33 34 15 17 15 17 15 17 16 18 16 18 16 18 19 40 19 40 21 42 21 42 20 41 20 41 22 43 22 43 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 2 23 2 23 3 24 3 24 23 44 23 44 24 45 24 45 4 21 4 21 5 22 5 22 4 19 4 19 5 20 5 20 -175.3867 -52.7369 65.7715 179.9796 0.0505 -0.0641 -116.4756 116.3495 179.6524 -0.192 0.3498 -116.09 116.7643 -0.0231 179.921 0.0536 116.4363 -116.3367 0.2611 -179.5135 -0.3762 116.0666 -116.8017 144.6803 25.6625 -91.7866 -90.223 150.7592 33.3101 -73.8176 167.1984 49.552 161.1818 42.1978 -75.4486 158.157 39.1971 -78.2824 -76.4628 164.5774 47.0978 51.8878 -66.2491 169.8741 -70.4214 171.4416 47.5648 171.2942 53.1573 -70.7195 158.1873 -81.4881 33.2493 -78.9615 41.3631 156.1005 39.9002 160.2248 -85.0378 173.1295 53.7163 -67.194 51.0133 -68.3999 170.6898 -68.7703 171.8165 50.9062 -132.0834 49.4272 -16.975 164.5355 108.3902 -70.0993 13.6083 -167.4038 -100.1816 78.8063 132.2004 -48.8116 -178.9052 2.1672 -0.4519 -179.3795 179.1582 -0.3684 0.6684 -178.8582 179.8069 1.1898 0.8346 -177.7825 -179.5833 0.6344 -0.625 179.5927 -54.4887 64.4988 -174.6722 63.9879 -177.0246 -56.1956 -179.3602 -60.3727 60.4563 -50.4476 68.5332 -170.6378 68.1889 -172.8303 -52.0013 -175.5649 -56.5841 64.2449 -179.8385 0.0826 -0.9023 179.0187 179.6925 -0.4805 -1.7133 178.1137 -0.4626 179.7981 179.072 -0.6673 0.0127 -179.9543 179.799 -0.1679 -0.0178 -179.9663 -179.9514 0.1001 -0.045 179.7461 -179.8998 -0.1087 -179.8564 0.0819 -0.1192 179.8191 -179.9018 0.3479 0.0649 -179.6855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 318 330 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 55 55 55 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= 24753 NPrTT= 125919 LenC2= 20679 LenP2D= 62907. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 3.28D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00216 0.00268 0.00275 0.00349 0.00367 0.00380 0.00430 0.00498 0.00565 0.00635 0.00820 0.00918 0.01145 0.01445 0.01635 0.01830 0.01841 0.01961 0.01988 0.02014 0.02029 0.02041 0.02058 0.02081 0.02089 0.02119 0.02176 0.02210 0.02217 0.02256 0.02259 0.02289 0.03723 0.03993 0.04541 0.04672 0.05049 0.05277 0.05369 0.05413 0.05455 0.05475 0.05526 0.05587 0.05644 0.05701 0.05781 0.06034 0.07366 0.07433 0.08703 0.09234 0.09341 0.09509 0.09709 0.09861 0.10297 0.11539 0.11547 0.11788 0.11794 0.12868 0.12977 0.13120 0.15347 0.15464 0.15659 0.15801 0.15924 0.15969 0.16000 0.16008 0.16009 0.16017 0.16025 0.16043 0.16049 0.16059 0.16178 0.16321 0.17522 0.17617 0.18398 0.19532 0.20089 0.21111 0.21821 0.22435 0.22466 0.23075 0.23641 0.23720 0.23831 0.24393 0.24572 0.24873 0.24919 0.25659 0.26360 0.27392 0.27930 0.28481 0.29156 0.29491 0.29581 0.29957 0.30787 0.31281 0.31709 0.31939 0.32098 0.32234 0.32398 0.32427 0.32657 0.33016 0.33396 0.33602 0.33678 0.33755 0.33807 0.33830 0.33887 0.33906 0.33921 0.33933 0.33999 0.34081 0.34190 0.34322 0.34338 0.34456 0.34705 0.34912 0.35007 0.35049 0.35238 0.35280 0.35444 0.35510 0.36553 0.38354 0.38408 0.39671 0.41017 0.41140 0.41814 0.42595 0.43965 0.44639 0.44914 0.45155 0.46254 0.47180 0.48249 0.48652 0.49123 0.49358 0.51876 RFO step: Lambda=-1.28003876D-07. 1 2 3 0.00152768 0.00000115 0.00000000 0.00000071 0.00000023 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 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 2.81035 1.87203 2.68333 2.81209 2.68763 2.80708 2.68066 2.81077 2.68471 2.81137 2.80922 2.81414 2.81249 2.97764 2.94070 2.91720 2.09475 2.93056 2.91690 2.09071 2.11418 2.69639 2.68379 2.68934 2.67874 2.08582 2.08890 2.08458 2.91112 2.08800 2.11678 2.91116 2.08941 2.11733 2.63579 2.06419 2.63611 2.06085 2.68366 2.06728 2.68443 2.06878 2.66257 2.66348 2.63815 2.06523 2.63912 2.06509 2.08608 2.08834 2.09043 2.08607 2.08814 2.09006 2.09020 2.08119 2.09181 2.08061 1.87800 1.83560 1.83277 1.83497 1.82882 1.96646 1.96535 1.96723 1.94124 1.95212 1.87864 1.91774 1.89520 1.87649 1.88779 1.89412 1.84298 1.99443 1.93157 1.90636 1.96959 1.87785 1.93875 1.87855 1.92510 1.86957 2.13428 2.06331 2.08407 2.09518 2.08845 2.09945 1.89689 1.92829 1.95277 1.90090 1.89839 1.88581 1.97288 1.88059 1.94144 1.89107 1.91729 1.85573 1.97529 1.88056 1.94470 1.88702 1.91930 1.85140 2.05311 2.13613 2.09395 2.04349 2.10108 2.13861 2.13538 2.06724 2.08041 2.12769 2.09052 2.06483 2.21994 1.92656 2.13643 2.22214 1.92324 2.13742 2.04089 2.12245 2.11980 2.03917 2.12312 2.12085 1.92993 2.23643 2.11643 1.93022 2.23326 2.11911 1.92127 1.95715 1.92685 1.88081 1.89770 1.87827 1.92056 1.95804 1.92550 1.88356 1.89846 1.87601 1.87914 1.90211 1.90210 1.90277 1.90248 1.97299 1.87898 1.90339 1.90321 1.90118 1.90193 1.97290 -1.28422 0.88847 2.93062 3.05692 -0.10845 0.17436 -1.88718 2.23554 3.02981 -0.14112 0.22519 -1.83506 2.28623 0.11111 -3.06056 -0.17525 1.88586 -2.23619 0.14070 -3.03821 -0.22468 1.83699 -2.28655 2.61421 0.54452 -1.49661 -1.42022 2.79328 0.75214 -1.33355 2.86061 0.83306 2.70185 0.61283 -1.41473 2.72950 0.64408 -1.38002 -1.30533 2.89243 0.86834 1.00166 -1.10985 3.01271 -1.14997 3.02171 0.86109 3.07571 0.96421 -1.19642 2.92634 -1.28756 0.74653 -1.18568 0.88361 2.91770 0.86224 2.93153 -1.31757 2.97954 0.89483 -1.20706 0.81469 -1.27002 2.91127 -1.24485 2.95362 0.85173 -2.60406 0.59731 -0.49607 2.70530 1.67803 -1.40378 0.11097 -3.04629 -1.92793 1.19799 2.14483 -1.01243 -3.09360 0.05040 -0.01248 3.13153 3.09427 -0.02841 0.01069 -3.11200 3.11876 -0.02590 -0.00706 3.13146 -3.11828 0.04152 0.00761 -3.11578 -1.02417 1.06951 -3.11941 1.05883 -3.13069 -1.03641 3.07925 -1.11026 0.98401 -0.99554 1.10171 -3.09041 1.08617 -3.09977 -1.00870 3.10024 -1.08570 1.00537 3.12093 0.00574 -0.02302 -3.13821 3.10902 0.00007 -0.02943 -3.13838 -0.00147 -3.13284 3.12108 -0.01029 -0.00079 -3.13263 3.12285 -0.00898 -0.00171 -3.11563 3.11744 0.00353 0.00004 -3.10708 3.11397 0.00686 -3.11428 -0.00563 0.01711 3.12575 -3.10696 -0.00630 0.02489 3.12555 -0.00002 -0.00002 -0.00001 -0.00001 -0.00005 -0.00001 -0.00001 0.00000 -0.00006 0.00002 -0.00001 0.00002 -0.00003 -0.00006 0.00000 0.00002 0.00000 0.00002 0.00008 0.00001 0.00001 -0.00003 0.00002 0.00001 0.00005 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00003 0.00000 0.00005 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00000 0.00003 0.00000 0.00001 0.00002 0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00003 0.00001 0.00001 0.00001 0.00000 -0.00004 0.00002 0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00004 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 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0.00004 0.00003 -0.00002 -0.00002 0.00008 -0.00003 -0.00002 -0.00001 0.00006 0.00000 -0.00008 -0.00008 0.00004 -0.00004 0.00003 -0.00003 0.00003 -0.00002 -0.00003 0.00001 -0.00004 0.00001 -0.00005 -0.00003 0.00003 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00003 -0.00003 -0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00014 0.00001 -0.00013 0.00007 0.00002 0.00001 0.00010 0.00000 -0.00004 0.00000 -0.00003 -0.00004 0.00018 0.00001 -0.00008 0.00004 0.00002 -0.00017 0.00004 0.00002 0.00005 0.00001 -0.00011 0.00000 -0.00002 -0.00003 0.00002 0.00006 -0.00009 0.00003 -0.00003 0.00004 -0.00002 -0.00003 0.00005 -0.00001 0.00009 0.00000 0.00004 -0.00004 -0.00007 -0.00003 0.00006 -0.00006 -0.00001 -0.00005 -0.00001 0.00007 -0.00002 0.00002 0.00000 -0.00003 0.00004 0.00000 0.00000 0.00004 -0.00004 -0.00001 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0.00027 -0.00012 0.00009 -0.00006 0.00015 0.00030 0.00038 -0.00004 0.00004 -0.00027 -0.00040 0.00005 -0.00007 0.00019 0.00015 -0.00002 -0.00006 -0.00020 -0.00013 0.00001 0.00008 0.00030 0.00037 0.00033 0.00033 0.00040 0.00036 0.00024 0.00031 0.00027 0.00018 0.00026 0.00023 0.00010 0.00019 0.00015 0.00015 0.00023 0.00019 0.00006 0.00003 -0.00002 -0.00005 -0.00015 0.00002 -0.00011 0.00006 -0.00005 -0.00005 0.00008 0.00007 0.00001 0.00006 -0.00006 -0.00001 -0.00002 -0.00006 0.00000 -0.00003 0.00001 0.00014 -0.00013 0.00000 0.00000 0.00004 0.00000 0.00004 0.00014 -0.00001 0.00009 -0.00007 0.00012 -0.00002 -0.00003 -0.00004 0.00005 -0.00006 -0.00006 0.00006 0.00000 0.00005 -0.00015 -0.00005 -0.00010 -0.00034 0.00004 0.00005 0.00002 0.00004 0.00022 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00011 0.00001 0.00002 0.00003 0.00004 -0.00002 0.00000 0.00000 -0.00001 -0.00005 0.00002 -0.00001 0.00008 -0.00002 0.00004 0.00000 0.00000 -0.00002 0.00003 -0.00004 0.00003 0.00001 0.00006 0.00001 0.00002 0.00004 0.00005 0.00001 0.00003 0.00005 -0.00002 0.00005 0.00006 -0.00003 0.00006 0.00015 -0.00016 0.00014 -0.00020 0.00004 0.00025 0.00016 0.00003 -0.00013 0.00014 0.00006 -0.00017 0.00008 -0.00020 -0.00017 0.00029 0.00000 0.00013 -0.00003 -0.00009 0.00015 -0.00004 0.00009 -0.00004 -0.00006 -0.00001 0.00002 0.00002 0.00013 -0.00006 -0.00006 0.00002 -0.00005 0.00006 0.00006 -0.00007 -0.00001 0.00003 0.00005 0.00003 0.00003 -0.00008 -0.00006 -0.00008 0.00001 -0.00003 0.00005 0.00001 0.00005 0.00000 -0.00006 0.00006 0.00001 0.00004 -0.00004 -0.00002 0.00006 -0.00005 0.00005 0.00000 -0.00004 -0.00003 0.00002 0.00001 0.00000 -0.00005 0.00005 0.00002 -0.00012 0.00009 -0.00001 0.00000 0.00001 0.00002 0.00002 -0.00003 -0.00001 0.00003 -0.00003 0.00008 -0.00014 0.00005 -0.00005 0.00001 0.00006 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00005 0.00004 0.00003 -0.00001 -0.00001 -0.00010 -0.00010 0.00004 0.00005 -0.00001 0.00003 -0.00002 -0.00134 -0.00158 -0.00155 0.00091 0.00112 -0.00177 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-0.00002 0.00012 0.00005 0.00007 -0.00001 -0.00015 -0.00009 -0.00002 -0.00005 -0.00003 -0.00001 0.00000 0.00011 -0.00002 -0.00004 0.00006 -0.00003 0.00008 -0.00005 -0.00002 0.00010 -0.00009 0.00004 0.00001 -0.00005 -0.00004 0.00003 0.00001 -0.00002 -0.00006 0.00007 0.00002 -0.00018 0.00016 -0.00003 -0.00002 0.00004 0.00001 0.00004 -0.00003 -0.00003 0.00003 -0.00002 0.00013 -0.00009 -0.00003 -0.00006 0.00000 0.00004 0.00001 0.00005 -0.00002 0.00001 -0.00003 -0.00003 0.00007 0.00004 0.00001 -0.00001 -0.00001 -0.00010 -0.00012 0.00005 0.00007 -0.00001 0.00002 -0.00001 -0.00077 -0.00084 -0.00104 0.00100 0.00124 -0.00194 -0.00199 -0.00190 -0.00150 -0.00192 0.00310 0.00316 0.00310 -0.00117 -0.00080 0.00191 0.00200 0.00186 0.00194 0.00157 -0.00311 -0.00313 -0.00314 -0.00014 -0.00035 -0.00038 0.00042 0.00022 0.00018 0.00020 0.00011 0.00015 -0.00042 -0.00051 -0.00047 -0.00001 0.00005 -0.00004 0.00052 0.00058 0.00049 0.00076 0.00096 0.00108 0.00068 0.00088 0.00100 0.00065 0.00085 0.00097 0.00013 0.00038 0.00029 0.00010 0.00035 0.00025 0.00006 0.00030 0.00021 -0.00047 -0.00049 -0.00049 -0.00059 -0.00061 -0.00061 -0.00040 -0.00042 -0.00041 0.00073 0.00056 0.00061 0.00044 0.00068 0.00051 -0.00100 -0.00071 -0.00117 -0.00088 -0.00118 -0.00089 0.00022 0.00029 0.00039 0.00046 -0.00025 -0.00007 -0.00042 -0.00023 0.00042 0.00043 0.00013 0.00014 -0.00046 -0.00049 -0.00017 -0.00019 0.00019 0.00016 0.00013 0.00032 0.00029 0.00026 0.00012 0.00009 0.00006 -0.00052 -0.00047 -0.00049 -0.00060 -0.00055 -0.00057 -0.00047 -0.00042 -0.00043 0.00015 -0.00011 0.00008 -0.00018 -0.00049 -0.00001 -0.00050 -0.00002 0.00014 0.00011 -0.00004 -0.00007 0.00007 0.00014 0.00010 0.00017 -0.00004 -0.00039 0.00018 -0.00016 -0.00002 0.00032 -0.00043 -0.00009 -0.00026 0.00015 -0.00023 0.00017 0.00046 0.00006 0.00039 -0.00001 2.81052 1.87205 2.68328 2.81203 2.68776 2.80700 2.68057 2.81081 2.68478 2.81143 2.80899 2.81401 2.81242 2.97726 2.94077 2.91723 2.09480 2.93058 2.91709 2.09072 2.11418 2.69641 2.68373 2.68931 2.67888 2.08584 2.08893 2.08459 2.91117 2.08799 2.11679 2.91113 2.08941 2.11727 2.63579 2.06419 2.63620 2.06083 2.68372 2.06730 2.68442 2.06877 2.66263 2.66340 2.63816 2.06523 2.63921 2.06510 2.08610 2.08838 2.09047 2.08608 2.08817 2.09011 2.09017 2.08125 2.09189 2.08055 1.87805 1.83575 1.83246 1.83512 1.82849 1.96656 1.96563 1.96740 1.94137 1.95199 1.87874 1.91780 1.89499 1.87653 1.88777 1.89396 1.84319 1.99447 1.93172 1.90616 1.96955 1.87802 1.93875 1.87865 1.92495 1.86952 2.13425 2.06331 2.08411 2.09537 2.08829 2.09942 1.89688 1.92828 1.95281 1.90093 1.89837 1.88579 1.97301 1.88064 1.94151 1.89106 1.91714 1.85564 1.97527 1.88051 1.94467 1.88702 1.91930 1.85151 2.05309 2.13609 2.09401 2.04346 2.10116 2.13857 2.13537 2.06734 2.08032 2.12773 2.09053 2.06479 2.21991 1.92659 2.13644 2.22213 1.92318 2.13749 2.04091 2.12227 2.11996 2.03914 2.12310 2.12090 1.92994 2.23647 2.11639 1.93019 2.23329 2.11909 1.92140 1.95706 1.92682 1.88076 1.89770 1.87831 1.92057 1.95809 1.92548 1.88356 1.89843 1.87599 1.87922 1.90215 1.90211 1.90277 1.90246 1.97289 1.87885 1.90343 1.90328 1.90117 1.90195 1.97289 -1.28499 0.88763 2.92958 3.05792 -0.10721 0.17243 -1.88917 2.23364 3.02832 -0.14304 0.22829 -1.83190 2.28933 0.10994 -3.06136 -0.17334 1.88786 -2.23433 0.14264 -3.03664 -0.22779 1.83386 -2.28968 2.61407 0.54417 -1.49700 -1.41980 2.79350 0.75233 -1.33335 2.86072 0.83321 2.70143 0.61232 -1.41520 2.72949 0.64412 -1.38006 -1.30481 2.89301 0.86882 1.00241 -1.10889 3.01379 -1.14928 3.02260 0.86209 3.07636 0.96505 -1.19545 2.92648 -1.28718 0.74682 -1.18557 0.88395 2.91795 0.86230 2.93183 -1.31736 2.97907 0.89434 -1.20755 0.81410 -1.27063 2.91067 -1.24526 2.95321 0.85131 -2.60333 0.59787 -0.49545 2.70575 1.67871 -1.40327 0.10997 -3.04700 -1.92910 1.19711 2.14365 -1.01332 -3.09338 0.05070 -0.01209 3.13200 3.09402 -0.02849 0.01027 -3.11223 3.11919 -0.02547 -0.00693 3.13160 -3.11873 0.04103 0.00744 -3.11597 -1.02398 1.06966 -3.11928 1.05915 -3.13040 -1.03616 3.07937 -1.11017 0.98407 -0.99606 1.10123 -3.09090 1.08557 -3.10032 -1.00926 3.09977 -1.08612 1.00494 3.12108 0.00563 -0.02294 -3.13839 3.10853 0.00006 -0.02993 -3.13841 -0.00133 -3.13272 3.12104 -0.01036 -0.00073 -3.13249 3.12295 -0.00882 -0.00176 -3.11602 3.11762 0.00336 0.00001 -3.10676 3.11355 0.00678 -3.11454 -0.00548 0.01687 3.12593 -3.10649 -0.00625 0.02529 3.12553 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000013 0.006788 0.001528 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.359791e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 25 25 25 26 26 26 27 27 28 28 8 39 19 27 20 28 23 27 24 28 9 13 14 8 9 12 29 10 11 30 31 15 17 16 18 32 33 34 25 35 36 26 37 38 19 40 20 41 21 42 22 43 23 24 23 44 24 45 46 47 48 49 50 51 52 53 54 55 1.4872 0.9906 1.42 1.4881 1.4222 1.4854 1.4185 1.4874 1.4207 1.4877 1.4866 1.4892 1.4883 1.5757 1.5561 1.5437 1.1085 1.5508 1.5436 1.1064 1.1188 1.4269 1.4202 1.4231 1.4175 1.1038 1.1054 1.1031 1.5405 1.1049 1.1201 1.5405 1.1057 1.1204 1.3948 1.0923 1.395 1.0906 1.4201 1.094 1.4205 1.0948 1.409 1.4095 1.396 1.0929 1.3966 1.0928 1.1039 1.1051 1.1062 1.1039 1.105 1.106 1.1061 1.1013 1.1069 1.101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 8 19 20 23 24 9 9 13 8 8 8 9 9 12 1 1 1 7 7 10 6 6 6 7 7 30 8 8 15 8 8 16 7 7 7 32 32 33 6 6 6 25 25 35 6 6 6 26 26 37 10 10 19 11 11 20 10 10 21 11 11 22 2 2 15 3 3 16 17 17 23 18 18 24 4 4 19 5 5 20 13 13 13 46 46 47 14 14 14 49 49 50 2 2 2 4 4 52 3 3 3 5 5 54 1 2 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 39 27 28 27 28 13 14 14 9 12 29 12 29 29 7 10 11 10 11 11 7 30 31 30 31 31 15 17 17 16 18 18 32 33 34 33 34 34 25 35 36 35 36 36 26 37 38 37 38 38 19 40 40 20 41 41 21 42 42 22 43 43 15 23 23 16 24 24 23 44 44 24 45 45 19 21 21 20 22 22 46 47 48 47 48 48 49 50 51 50 51 51 4 52 53 52 53 53 5 54 55 54 55 55 107.6017 105.1722 105.0102 105.136 104.7837 112.6696 112.6065 112.7139 111.2246 111.8482 107.638 109.8786 108.5868 107.515 108.1626 108.5251 105.5951 114.2727 110.6707 109.2261 112.8494 107.5931 111.0822 107.6329 110.3002 107.1187 122.2851 118.2192 119.4082 120.045 119.6591 120.2898 108.6839 110.4826 111.8853 108.9137 108.7699 108.0492 113.0378 107.7501 111.2366 108.3505 109.8529 106.3254 113.1757 107.7483 111.4233 108.1185 109.9677 106.0772 117.6344 122.391 119.9745 117.0832 120.383 122.5335 122.3483 118.4441 119.1989 121.9077 119.7781 118.3062 127.1933 110.384 122.4084 127.3195 110.1934 122.4652 116.9343 121.6074 121.4556 116.8359 121.6458 121.5159 110.577 128.1383 121.2624 110.5934 127.9562 121.4158 110.0805 112.1363 110.4005 107.7625 108.7303 107.6171 110.0398 112.1874 110.3228 107.9199 108.7737 107.4876 107.667 108.9828 108.9823 109.021 109.0039 113.0442 107.6575 109.0562 109.0457 108.9298 108.9726 113.0389 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 39 39 27 27 19 19 19 28 28 20 20 20 27 27 23 23 23 28 28 24 24 24 13 13 13 14 14 14 9 9 9 14 14 14 9 9 9 13 13 13 9 9 9 12 12 12 29 29 29 8 8 8 12 12 12 29 29 29 8 8 8 9 9 9 29 29 29 1 1 7 7 11 11 1 1 7 7 10 10 8 8 17 17 8 8 15 15 8 8 18 18 8 8 16 16 6 6 6 35 35 35 36 36 36 6 6 6 37 37 37 38 38 38 10 10 40 40 11 11 41 41 10 10 42 42 11 11 43 43 2 2 15 15 3 3 16 16 17 17 44 44 18 18 45 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 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 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 8 8 8 19 19 27 27 27 20 20 28 28 28 23 23 27 27 27 24 24 28 28 28 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 7 10 11 15 23 4 52 53 16 24 5 54 55 19 21 2 52 53 20 22 3 54 55 7 30 31 7 30 31 25 35 36 25 35 36 26 37 38 26 37 38 1 10 11 1 10 11 1 10 11 6 30 31 6 30 31 6 30 31 32 33 34 32 33 34 32 33 34 15 17 15 17 15 17 16 18 16 18 16 18 19 40 19 40 21 42 21 42 20 41 20 41 22 43 22 43 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 2 23 2 23 3 24 3 24 23 44 23 44 24 45 24 45 4 21 4 21 5 22 5 22 4 19 4 19 5 20 5 -73.5804 50.9056 167.9122 175.1488 -6.2137 9.9903 -108.1272 128.0873 173.5955 -8.0856 12.9024 -105.1412 130.9914 6.3664 -175.357 -10.0411 108.0518 -128.1241 8.0614 -174.0769 -12.8733 105.2518 -131.0094 149.7831 31.1987 -85.7497 -81.3726 160.043 43.0946 -76.4068 163.901 47.7307 154.8045 35.1124 -81.0579 156.3887 36.9029 -79.0694 -74.7899 165.7242 49.7519 57.3906 -63.5896 172.6157 -65.8883 173.1315 49.3368 176.2253 55.245 -68.5497 167.6671 -73.7717 42.773 -67.9342 50.627 167.1717 49.4028 167.9641 -75.4912 170.7151 51.2701 -69.1596 46.6784 -72.7666 166.8037 -71.3249 169.2301 48.8004 -149.2018 34.2232 -28.4225 155.0024 96.1443 -80.4308 6.3584 -174.5394 -110.4624 68.6397 122.8898 -58.008 -177.2505 2.8879 -0.7148 179.4236 177.2887 -1.628 0.6123 -178.3044 178.6919 -1.484 -0.4046 179.4195 -178.664 2.3789 0.4359 -178.5211 -58.6804 61.2782 -178.7288 60.6662 -179.3752 -59.3822 176.4279 -63.6135 56.3795 -57.0403 63.1231 -177.0672 62.2328 -177.6038 -57.7941 177.6306 -62.206 57.6037 178.8162 0.329 -1.3187 -179.8059 178.1338 0.0038 -1.6862 -179.8161 -0.0843 -179.4985 178.8245 -0.5897 -0.0455 -179.4864 178.9264 -0.5146 -0.0981 -178.5124 178.6163 0.202 0.0021 -178.0224 178.4176 0.3931 -178.4351 -0.3226 0.9801 179.0925 -178.0155 -0.361 1.4263 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 358.2390999999997 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6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 0.2398 1.8573 0.2131 1.8848 -149.0490 -163.8843 -163.5641 5.2644 6.0679 2.4571 9.7834 -5.0518 -4.7316 5.2644 6.0679 2.4571 -130.5624 70.7283 -10.7765 5.2122 8.8898 -19.3674 -16.4346 47.9105 15.7872 30.1797 -8174.7913 -5862.6347 -1451.8314 187.8797 -169.2284 52.3587 -222.1192 -394.8553 -348.8900 -2277.5391 -1880.4891 -1127.7680 -65.3729 -32.2028 -26.5224 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 358.2390999999997 AuxInfo=1/0/N:25,26,12,13,14,17,18,21,22,15,16,9,27,28,7,10,11,23,24,19,20,8,6,1,4,5,2,3/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)(16,17)(18,19)(20,21)(25,26)(27,28)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:55OOOOONCCCC3C3CCCC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s6s7;s8;s8;s7;s6;s6;s10;s11;s10;s11;s2s15;s3s16;s17;s18;s4s19s21;s5s20s22;s13;s14;s2s4;s3s5;s7;s9;s9;s12;s12;s12;s13;s13;s14;s14;s1;s15;s16;s17;s18;s21;s22;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1773135 0.1221540 0.0849183 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= 314 316 319 319 320 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 24753 NPrTT= 125919 LenC2= 20519 LenP2D= 62167. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 4.21D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 310 312 314 316 317 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1283.17647396401 -1283.27111390399 -0.094639939981 -1283.57657662773 -0.305462723737 -1283.59100620587 -0.014429578136 -1283.65532150299 -0.064315297126 -1283.65862491632 -0.003303413332 -1283.65882004399 -0.000195127670 -1283.65886584705 -0.000045803059 -1283.65887677219 -0.000010925135 -1283.65880733213 0.000069440056 -1283.65881911440 -0.000011782267 -1283.65881842589 0.000000688512 -1283.65881929719 -0.000000871302 -1283.65881931090 -0.000000013707 -1283.65881931137 -0.000000000473 -1283.65881931152 -0.000000000151 -1283.65881931150 0.000000000018 -1283.65881931 17 1.278584219638e+03 -8.407760605388e+03 3.139439471436e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357336 IEndB= 357336 NGot= 402653184 MDV= 402424379 LenX= 402424379 LenY= 402312382 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 9.43564969e-02 7.30704326e-01 8.38278832e-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 47 48 49 50 51 52 53 54 55 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005118007 -0.014112581 -0.022071299 0.009807231 -0.006029647 0.012500922 -0.004804311 -0.006484060 -0.014900833 0.000609194 0.017200113 -0.003452591 -0.012823557 0.003301738 0.012129821 0.011931884 0.009989778 -0.009933843 -0.000245089 0.007661520 0.001953779 -0.001135800 0.001602936 0.009128839 -0.001289338 -0.006239120 0.000979924 0.004414811 -0.011938181 0.006762477 0.005230565 -0.002898417 -0.007868843 0.000369838 -0.006396543 0.002548240 -0.003134031 -0.003174663 0.010073048 -0.011770723 -0.005163054 0.004050247 -0.002506394 -0.006402625 0.001589643 0.005634879 0.000053177 -0.003079206 -0.003786413 0.004452732 -0.006856136 0.001043364 0.004176320 0.012000190 -0.008734341 0.013709177 -0.012616627 -0.001332535 0.007771254 0.019430321 -0.006115694 -0.000470439 -0.007049061 0.005751905 0.002099951 0.005953958 0.004674841 -0.017121270 0.009486550 0.006827523 -0.005933421 -0.017503078 -0.000411079 -0.002658846 -0.000119215 0.000144613 -0.000668069 0.003616569 0.004070952 0.004054333 0.003583318 -0.006296458 -0.001307951 -0.000963063 -0.000018325 -0.002277283 -0.007131229 0.000438790 0.001536367 0.007387414 0.003246182 0.000998499 0.002064570 0.003186017 -0.001034704 0.001677842 -0.000806807 0.000688263 -0.005187898 -0.004879770 -0.000014038 0.003438041 -0.004026809 0.001602188 -0.002862763 0.001253529 0.003584866 -0.002430733 0.008584944 -0.010579769 -0.002438076 0.001898906 0.002025675 -0.003701928 -0.003047053 0.006567805 -0.002880617 -0.004690602 0.007253908 -0.002039361 0.000426959 -0.000598026 -0.001070436 -0.003670826 0.001196289 -0.001807695 0.002237441 0.001472530 0.000268057 -0.000977732 0.003763076 -0.001780372 -0.001890827 0.001351722 0.003978661 -0.000398123 -0.001159722 0.004412766 -0.002409806 0.001300075 -0.004346867 0.005158693 -0.004488189 -0.004564295 -0.004347494 -0.000241758 0.000094392 0.005266829 -0.002884852 -0.001090975 0.004190008 0.004619304 0.005109664 0.004047469 0.004886704 0.004715719 0.005283818 0.004612571 0.003634490 -0.007660757 -0.000996652 -0.001634237 -0.007638500 -0.002258991 -0.001188184 0.022071299 0.006290350 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1283.67986210525 -1283.67988822896 -0.000026123716 -1283.67988809426 0.000000134699 -1283.67988842188 -0.000000327612 -1283.67988843774 -0.000000015858 -1283.67988844089 -0.000000003150 -1283.67988844110 -0.000000000212 -1283.67988844107 0.000000000025 -1283.67988844 8 1.277488238200e+03 -8.323659604003e+03 3.098011095833e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357336 IEndB= 357336 NGot= 402653184 MDV= 402424379 LenX= 402424379 LenY= 402312382 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-18.764460 -13.985130 -10.021946 -10.011903 -9.974277 -9.973177 -9.972975 -9.962361 -9.961961 -9.923018 -9.919140 -9.919045 -9.918411 -9.916861 -9.916600 -9.913703 -9.910400 -9.909123 -9.903916 -9.902902 -9.902449 -9.881993 -9.880522 -9.864320 -1.032287 -1.021166 -0.948884 -0.937399 -0.935942 -0.833452 -0.794530 -0.783062 -0.733369 -0.699834 -0.691534 -0.690279 -0.684905 -0.681755 -0.653756 -0.635666 -0.616145 -0.597174 -0.593437 -0.571269 -0.562792 -0.558617 -0.556547 -0.543682 -0.518729 -0.496656 -0.480327 -0.469253 -0.464433 -0.462174 -0.460998 -0.457278 -0.448498 -0.443718 -0.431090 -0.423388 -0.413046 -0.408735 -0.406475 -0.398011 -0.391899 -0.387876 -0.382471 -0.374360 -0.368626 -0.362998 -0.357654 -0.353195 -0.349417 -0.346018 -0.337653 -0.335600 -0.327264 -0.326441 -0.318612 -0.317012 -0.314859 -0.314017 -0.310517 -0.305972 -0.303603 -0.301807 -0.301072 -0.292071 -0.290019 -0.282935 -0.276556 -0.272802 -0.263505 -0.229674 -0.226045 -0.215251 -0.188624 -0.176166 -0.159014 -0.047554 -0.038807 -0.029188 -0.023135 0.022360 0.032779 0.038911 0.047987 0.051964 0.058030 0.076574 0.077481 0.081882 0.090182 0.092986 0.097032 0.098109 0.104737 0.106280 0.109443 0.114957 0.120688 0.122425 0.125555 0.131131 0.137441 0.140888 0.146606 0.151165 0.154199 0.164687 0.165780 0.168287 0.173976 0.176185 0.177433 0.180983 0.182500 0.184757 0.186136 0.187563 0.189579 0.191077 0.196396 0.201029 0.205085 0.209555 0.215661 0.221269 0.228370 0.231257 0.233519 0.236886 0.240007 0.241902 0.244519 0.249633 0.255849 0.256761 0.260494 0.269610 0.273980 0.279210 0.284134 0.285836 0.293572 0.301774 0.304885 0.305755 0.309514 0.313074 0.317202 0.325937 0.327577 0.337676 0.343061 0.344831 0.354883 0.358303 0.364473 0.367046 0.373659 0.375844 0.381789 0.387100 0.389527 0.394062 0.397708 0.400274 0.401682 0.404508 0.410664 0.413670 0.426821 0.428213 0.430919 0.438453 0.447240 0.452157 0.457913 0.461960 0.470606 0.475787 0.477836 0.488093 0.492394 0.499049 0.504085 0.509475 0.529189 0.544824 0.545293 0.556891 0.558867 0.579452 0.588355 0.598426 0.606733 0.611981 0.614754 0.622425 0.632702 0.642562 0.646167 0.655801 0.662094 0.691255 0.725111 0.743357 0.745498 0.752244 0.762361 0.768724 0.780310 0.789769 0.801123 0.809026 0.818485 0.825263 0.831287 0.835036 0.838951 0.845233 0.865389 0.875187 0.886258 0.887094 0.903804 0.921856 0.930612 0.945646 0.947946 0.952346 0.965795 0.967931 0.974929 0.978747 0.996888 0.998128 1.006141 1.025056 1.037393 1.042584 1.046762 1.050042 1.061497 1.071362 1.074787 1.081685 1.085992 1.098816 1.112335 1.124239 1.136982 1.142062 1.160361 1.167988 1.171886 1.180595 1.182352 1.196956 1.212348 1.221611 1.234012 1.246182 1.262626 1.291683 1.298278 1.333003 1.341283 1.391879 1.396484 1.411425 1.453197 1.475098 1.483124 1.515194 1.585353 1.745147 1.754305 1.759589 1.763591 1.840206 22.283015 22.358691 22.452197 22.463240 22.512435 22.539377 22.554630 22.565121 22.570737 22.581563 22.592451 22.631050 22.638558 22.651579 22.681003 22.686901 22.694550 22.721358 22.726009 22.732971 22.778762 22.805474 31.560667 41.527053 41.537266 41.540232 41.549913 41.590232 29.116435 29.116390 29.116461 29.116432 29.117056 22.049390 15.959653 15.959637 15.953218 15.953688 15.959456 15.953623 15.953719 15.954471 15.952998 15.954998 15.958874 15.958996 15.957460 15.954165 15.954925 15.954750 15.957366 15.954542 15.953558 15.956975 15.957088 15.955845 2.306091 2.304769 2.815194 2.811698 2.472208 1.709186 1.581335 1.572355 1.613354 1.602735 1.654732 1.710983 1.396380 1.689806 1.509365 1.660008 1.800919 1.474052 1.789888 1.560619 1.680574 1.384475 1.667080 1.660677 1.628687 1.375344 1.742325 1.313415 1.400316 1.539033 1.433811 1.340541 1.446765 1.324304 1.425853 1.180232 1.309818 1.500530 1.362431 1.104442 1.391639 1.393932 1.097987 1.467859 1.247395 1.372475 1.482279 1.581396 1.175855 1.423310 1.160869 1.366206 1.345748 2.274637 1.598425 2.266302 1.600930 1.801333 1.261721 1.460007 1.596398 1.479097 1.960017 1.282063 1.410704 1.385714 1.466596 1.726005 1.491223 2.007979 1.642712 1.437365 1.949456 1.919494 1.700492 1.559264 1.624604 1.581711 1.708627 2.142135 2.087882 1.738280 2.280392 1.550888 2.308833 1.975870 1.610760 1.418618 1.342577 1.414007 1.311366 1.651306 1.536751 1.272609 1.624841 1.385394 1.635928 1.268396 1.405570 1.662364 1.160301 1.341851 1.330733 1.188503 1.257211 1.396431 1.040451 1.314614 1.658160 1.785590 1.214141 1.411692 1.608900 1.480727 1.277230 1.483965 1.308111 1.337836 2.119709 1.309373 1.544641 1.341395 1.359237 1.346393 1.540294 1.274046 1.219758 1.417007 1.598202 1.655557 1.748936 1.630725 1.762057 1.395704 1.609477 1.714026 1.419709 1.734073 1.638524 1.746858 1.941655 1.648196 1.440471 1.617883 1.428084 1.460723 1.827264 1.468748 1.590430 1.608856 1.450316 1.549847 1.855537 1.852015 1.765811 1.780492 1.969990 2.264314 2.048727 2.056896 2.015042 2.093224 1.976612 1.786279 2.087288 2.117716 2.089907 2.259070 2.005117 1.863842 1.906195 1.741573 2.090026 2.085418 1.998729 2.520650 1.888049 2.123429 1.969850 1.900383 2.096190 2.181505 2.019793 1.739058 1.976084 2.153049 2.008389 1.921955 1.897296 2.059591 2.318735 2.201365 2.916753 2.700495 2.266949 2.494134 3.015038 2.170028 2.495172 2.378218 2.256829 2.178042 2.340575 2.404940 2.423914 2.413197 2.462729 2.411880 2.367021 2.397950 2.449172 2.647307 2.695414 2.540032 2.515321 2.571738 2.678881 2.816551 2.862889 2.647598 2.876517 2.938686 2.905957 2.928272 2.874304 2.846159 2.743441 2.845386 2.818297 2.877023 2.769934 2.806641 2.865973 2.874129 2.781094 2.906659 2.883904 2.915439 2.813635 2.738484 2.822095 2.865251 2.649274 2.675769 2.634892 2.647956 2.771214 2.578386 2.800442 2.880497 2.811053 2.846637 2.911958 2.789611 2.849020 2.722231 2.718346 2.709965 2.718270 2.838025 2.801951 2.887571 2.988011 3.037879 3.043678 2.814440 2.818260 2.947489 2.969208 3.049799 3.092760 3.354517 3.693409 5.355703 5.357854 5.426094 5.516261 5.264288 57.407011 57.403680 57.392283 57.391765 57.402983 57.411361 57.410605 57.410163 57.407403 57.406892 57.406743 57.395284 57.384261 57.383538 57.394410 57.401258 57.399220 57.402308 57.395242 57.393808 57.384531 57.389677 80.071395 105.844527 105.843986 105.839466 105.838933 105.842055 1.277488238200D+03 PT30439.600S 2017-11-20T20:54:46.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.13226 0.85946 0.93601 0.93186 1.30700 1.17572 0.98526 0.47911 0.39188 0.24402 1.13234 0.85930 0.95028 0.89837 1.21080 1.01418 1.20799 0.38132 0.20540 0.39296 1.13234 0.85931 0.95018 0.89884 0.96301 1.30559 1.16451 0.15855 0.45194 0.37067 1.13234 0.85931 0.95024 0.89862 1.16416 1.13449 1.13487 0.32330 0.35038 0.29949 1.13234 0.85931 0.95000 0.89816 1.02132 1.28860 1.12396 0.23180 0.43048 0.31429 1.15952 0.83073 0.83727 0.79229 0.98690 1.00423 0.98328 0.17156 0.18247 0.15516 1.17434 0.81393 0.72695 0.58362 0.85995 0.85436 0.89817 0.01675 -0.00001 0.15196 1.17442 0.81360 0.73101 0.63895 0.90657 0.90692 0.71849 0.05844 0.06838 0.02420 1.17434 0.81411 0.72807 0.67484 0.84255 0.90898 0.87492 0.07690 0.20136 0.12663 1.17433 0.81377 0.74791 0.42692 0.83832 0.90727 0.85983 -0.06304 -0.15644 -0.12764 1.17435 0.81378 0.74804 0.42821 0.89361 0.80640 0.90377 -0.16999 0.13775 -0.21742 1.17419 0.81420 0.72200 0.72557 0.91854 0.88222 0.92967 0.19417 0.18271 0.24312 1.17436 0.81422 0.73471 0.61356 0.86170 0.86370 0.89644 0.13418 0.09114 0.13774 1.17436 0.81417 0.73445 0.61843 0.90020 0.86465 0.85422 0.15421 0.11900 0.07023 1.17424 0.81389 0.74223 0.54231 0.86022 0.92366 0.88265 0.21997 0.12048 0.23342 1.17425 0.81401 0.74054 0.55517 0.90035 0.82383 0.93878 0.10276 0.23102 0.28154 1.17430 0.81404 0.74345 0.55778 0.85780 0.90896 0.87439 0.20516 0.05735 0.21404 1.17431 0.81400 0.74607 0.54929 0.91980 0.81016 0.91062 0.11051 0.22165 0.13131 1.17434 0.81383 0.76987 0.33185 0.80739 0.97295 0.80147 0.12705 -0.02751 0.08697 1.17434 0.81386 0.77147 0.31494 0.86659 0.84505 0.86838 -0.03882 0.18357 0.01363 1.17428 0.81411 0.74486 0.54070 0.84725 0.93969 0.86684 0.16064 0.12960 0.15621 1.17429 0.81411 0.74515 0.53623 0.91007 0.81736 0.92592 0.03272 0.23148 0.16542 1.17434 0.81390 0.77247 0.31371 0.88475 0.77932 0.91778 0.07773 0.05606 0.06314 1.17434 0.81391 0.77273 0.31166 0.77182 0.87532 0.93367 -0.04051 0.17848 0.05995 1.17423 0.81431 0.72803 0.67343 0.91148 0.88712 0.92170 0.18962 0.16604 0.22233 1.17423 0.81431 0.72767 0.66821 0.92567 0.90882 0.88694 0.22585 0.19823 0.16876 1.17458 0.81395 0.77918 0.60942 0.92736 0.72059 0.86415 0.14624 0.05829 0.12520 1.17458 0.81395 0.77897 0.60805 0.83127 0.98300 0.69862 0.05880 0.19592 0.07578 0.51442 0.26842 0.51166 0.26154 0.51744 0.24160 0.51155 0.24299 0.51322 0.25784 0.51563 0.25732 0.51538 0.28858 0.51583 0.29349 0.51973 0.29831 0.51477 0.29157 0.49239 0.16938 0.51304 0.25565 0.50914 0.19159 0.52039 0.27031 0.51807 0.23138 0.51401 0.23092 0.51452 0.23265 0.51139 0.26283 0.51579 0.26537 0.51467 0.27733 0.51041 0.25755 0.51644 0.27276 0.51447 0.27387 0.51700 0.24386 0.51701 0.24384 0.51726 0.24528 0.51743 0.24600 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O O O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.442588 -0.252948 -0.254945 -0.247202 -0.250254 -0.103412 -0.080027 -0.040994 -0.422685 0.578772 0.481511 -0.786387 -0.321733 -0.303910 -0.513067 -0.562245 -0.407250 -0.387738 0.141777 0.187004 -0.374186 -0.352764 0.146803 0.148618 -0.688295 -0.698691 -0.218966 -0.218935 0.217159 0.226805 0.240959 0.245461 0.228938 0.227054 0.196038 0.190682 0.181961 0.193660 0.338223 0.231318 0.299272 0.209301 0.250548 0.255071 0.252832 0.225775 0.218844 0.208001 0.232045 0.210804 0.211659 0.239141 0.239146 0.237464 0.236575 0.00000 -13.98513 -10.02195 -10.01190 -9.97428 -9.97318 -9.97298 -9.96236 -9.96196 -9.92302 -9.91914 -9.91904 -9.91841 -9.91686 -9.91660 -9.91370 -9.91040 -9.90912 -9.90392 -9.90290 -9.90245 -9.88199 -9.88052 -9.86432 -1.03229 -1.02117 -0.94888 -0.93740 -0.93594 -0.83345 -0.79453 -0.78306 -0.73337 -0.69983 -0.69153 -0.69028 -0.68490 -0.68175 -0.65376 -0.63567 -0.61614 -0.59717 -0.59344 -0.57127 -0.56279 -0.55862 -0.55655 -0.54368 -0.51873 -0.49666 -0.48033 -0.46925 -0.46443 -0.46217 -0.46100 -0.45728 -0.44850 -0.44372 -0.43109 -0.42339 -0.41305 -0.40874 -0.40648 -0.39801 -0.39190 -0.38788 -0.38247 -0.37436 -0.36863 -0.36300 -0.35765 -0.35320 -0.34942 -0.34602 -0.33765 -0.33560 -0.32726 -0.32644 -0.31861 -0.31701 -0.31486 -0.31402 -0.31052 -0.30597 -0.30360 -0.30181 -0.30107 -0.29207 -0.29002 -0.28293 -0.27656 -0.27280 -0.26350 -0.22967 -0.22604 -0.21525 -0.18862 -0.17617 -0.15901 -0.04755 -0.03881 -0.02919 -0.02314 0.02236 0.03278 0.03891 0.04799 0.05196 0.05803 0.07657 0.07748 0.08188 0.09018 0.09299 0.09703 0.09811 0.10474 0.10628 0.10944 0.11496 0.12069 0.12243 0.12556 0.13113 0.13744 0.14089 0.14661 0.15116 0.15420 0.16469 0.16578 0.16829 0.17398 0.17619 0.17743 0.18098 0.18250 0.18476 0.18614 0.18756 0.18958 0.19108 0.19640 0.20103 0.20509 0.20955 0.21566 0.22127 0.22837 0.23126 0.23352 0.23689 0.24001 0.24190 0.24452 0.24963 0.25585 0.25676 0.26049 0.26961 0.27398 0.27921 0.28413 0.28584 0.29357 0.30177 0.30489 0.30576 0.30951 0.31307 0.31720 0.32594 0.32758 0.33768 0.34306 0.34483 0.35488 0.35830 0.36447 0.36705 0.37366 0.37584 0.38179 0.38710 0.38953 0.39406 0.39771 0.40027 0.40168 0.40451 0.41066 0.41367 0.42682 0.42821 0.43092 0.43845 0.44724 0.45216 0.45791 0.46196 0.47061 0.47579 0.47784 0.48809 0.49239 0.49905 0.50409 0.50947 0.52919 0.54482 0.54529 0.55689 0.55887 0.57945 0.58835 0.59843 0.60673 0.61198 0.61475 0.62242 0.63270 0.64256 0.64617 0.65580 0.66209 0.69126 0.72511 0.74336 0.74550 0.75224 0.76236 0.76872 0.78031 0.78977 0.80112 0.80903 0.81848 0.82526 0.83129 0.83504 0.83895 0.84523 0.86539 0.87519 0.88626 0.88709 0.90380 0.92186 0.93061 0.94565 0.94795 0.95235 0.96580 0.96793 0.97493 0.97875 0.99689 0.99813 1.00614 1.02506 1.03739 1.04258 1.04676 1.05004 1.06150 1.07136 1.07479 1.08169 1.08599 1.09882 1.11233 1.12424 1.13698 1.14206 1.16036 1.16799 1.17189 1.18059 1.18235 1.19696 1.21235 1.22161 1.23401 1.24618 1.26263 1.29168 1.29828 1.33300 1.34128 1.39188 1.39648 1.41143 1.45320 1.47510 1.48312 1.51519 1.58535 1.74515 1.75430 1.75959 1.76359 1.84021 22.28301 22.35869 22.45220 22.46324 22.51244 22.53938 22.55463 22.56512 22.57074 22.58156 22.59245 22.63105 22.63856 22.65158 22.68100 22.68690 22.69455 22.72136 22.72601 22.73297 22.77876 22.80547 31.56067 41.52705 41.53727 41.54023 41.54991 41.59023 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 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-0.000010979 -0.000013024 -0.000001930 358.2390999999997 AuxInfo=1/0/N:25,26,12,13,14,17,18,21,22,15,16,9,27,28,7,10,11,23,24,19,20,8,6,1,4,5,2,3/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)(16,17)(18,19)(20,21)(25,26)(27,28)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:55OOOOONCCCC3C3CCCC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s6s7;s8;s8;s7;s6;s6;s10;s11;s10;s11;s2s15;s3s16;s17;s18;s4s19s21;s5s20s22;s13;s14;s2s4;s3s5;s7;s9;s9;s12;s12;s12;s13;s13;s14;s14;s1;s15;s16;s17;s18;s21;s22;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000210709 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C22H27NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 358.2390999999997 0 1 AuxInfo=1/0/N:25,26,12,13,14,17,18,21,22,15,16,9,27,28,7,10,11,23,24,19,20,8,6,1,4,5,2,3/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)(16,17)(18,19)(20,21)(25,26)(27,28)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:55OOOOONCCCC3C3CCCC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s6s7;s8;s8;s7;s6;s6;s10;s11;s10;s11;s2s15;s3s16;s17;s18;s4s19s21;s5s20s22;s13;s14;s2s4;s3s5;s7;s9;s9;s12;s12;s12;s13;s13;s14;s14;s1;s15;s16;s17;s18;s21;s22;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24844.inp" -scrdir="/scratch/" chk=000210709-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000210709 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000315 0.000087 0.079573 0.023284 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.948390e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2664.4804165377 334 780 334 103 103 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 55 55 55 1.00e+00 60 F C22H27NO5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 358.2390999999997 AuxInfo=1/0/N:25,26,12,13,14,17,18,21,22,15,16,9,27,28,7,10,11,23,24,19,20,8,6,1,4,5,2,3/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)(16,17)(18,19)(20,21)(25,26)(27,28)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:55OOOOONCCCC3C3CCCC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s6s7;s8;s8;s7;s6;s6;s10;s11;s10;s11;s2s15;s3s16;s17;s18;s4s19s21;s5s20s22;s13;s14;s2s4;s3s5;s7;s9;s9;s12;s12;s12;s13;s13;s14;s14;s1;s15;s16;s17;s18;s21;s22;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1773135 0.1221540 0.0849183 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= 24753 NPrTT= 125919 LenC2= 20519 LenP2D= 62167. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 4.21D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 312 315 315 317 317 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1283.22586223981 -1283.31753562676 -0.091673386955 -1283.61091951477 -0.293383888005 -1283.63040326202 -0.019483747257 -1283.67563913802 -0.045235876000 -1283.67925388649 -0.003614748464 -1283.67948091694 -0.000227030456 -1283.67951767527 -0.000036758329 -1283.67952781315 -0.000010137878 -1283.67977140293 -0.000243589780 -1283.67978068588 -0.000009282954 -1283.67977933063 0.000001355250 -1283.67978096007 -0.000001629437 -1283.67978099842 -0.000000038351 -1283.67978099935 -0.000000000929 -1283.67978099957 -0.000000000219 -1283.67978099960 -0.000000000030 -1283.67978100 17 1.277488742879e+03 -8.323660146828e+03 3.098011206412e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 357892 IEndB= 357892 NGot= 402653184 MDV= 402423823 LenX= 402423823 LenY= 402311826 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 402652296 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 168 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 2.38D-14 1.00D-09 XBig12= 4.78D+02 8.15D+00. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.38D-14 1.00D-09 XBig12= 1.40D+02 2.25D+00. 165 vectors produced by pass 2 Test12= 2.38D-14 1.00D-09 XBig12= 1.02D+00 7.89D-02. 165 vectors produced by pass 3 Test12= 2.38D-14 1.00D-09 XBig12= 1.10D-03 2.52D-03. 103 vectors produced by pass 4 Test12= 2.38D-14 1.00D-09 XBig12= 1.34D-07 2.44D-05. 10 vectors produced by pass 5 Test12= 2.38D-14 1.00D-09 XBig12= 1.28D-11 2.80D-07. 3 vectors produced by pass 6 Test12= 2.38D-14 1.00D-09 XBig12= 4.04D-15 3.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 776 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 266.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 316.967 28.663 261.730 14.374 11.267 220.127 509.486 66.043 426.557 54.528 34.657 463.954 (Enter /mnt/data/applications/G09/g09/l716.exe) PT14468.400S 2017-11-20T21:55:22.000+01:00 -18.81520 -18.81480 -18.80446 -18.80349 -18.76446 -13.98508 -10.02195 -10.01190 -9.97429 -9.97318 -9.97297 -9.96235 -9.96196 -9.92304 -9.91916 -9.91906 -9.91839 -9.91686 -9.91658 -9.91370 -9.91040 -9.90914 -9.90391 -9.90290 -9.90245 -9.88198 -9.88053 -9.86431 -1.03229 -1.02116 -0.94889 -0.93740 -0.93594 -0.83344 -0.79453 -0.78306 -0.73337 -0.69984 -0.69154 -0.69028 -0.68490 -0.68175 -0.65375 -0.63567 -0.61615 -0.59717 -0.59344 -0.57127 -0.56279 -0.55862 -0.55655 -0.54368 -0.51873 -0.49665 -0.48033 -0.46925 -0.46444 -0.46217 -0.46100 -0.45728 -0.44850 -0.44371 -0.43109 -0.42338 -0.41304 -0.40874 -0.40648 -0.39801 -0.39189 -0.38787 -0.38247 -0.37436 -0.36862 -0.36300 -0.35766 -0.35320 -0.34941 -0.34602 -0.33765 -0.33560 -0.32726 -0.32644 -0.31862 -0.31701 -0.31486 -0.31402 -0.31052 -0.30597 -0.30360 -0.30181 -0.30107 -0.29207 -0.29002 -0.28294 -0.27656 -0.27280 -0.26350 -0.22968 -0.22605 -0.21525 -0.18863 -0.17616 -0.15898 -0.04756 -0.03881 -0.02919 -0.02313 0.02235 0.03278 0.03891 0.04799 0.05197 0.05805 0.07657 0.07748 0.08189 0.09019 0.09299 0.09703 0.09811 0.10475 0.10629 0.10945 0.11497 0.12070 0.12242 0.12555 0.13113 0.13745 0.14089 0.14661 0.15117 0.15420 0.16468 0.16583 0.16829 0.17397 0.17618 0.17743 0.18100 0.18250 0.18474 0.18614 0.18756 0.18958 0.19107 0.19639 0.20102 0.20508 0.20955 0.21567 0.22127 0.22837 0.23124 0.23352 0.23692 0.24001 0.24192 0.24452 0.24964 0.25586 0.25675 0.26048 0.26958 0.27395 0.27921 0.28413 0.28583 0.29357 0.30178 0.30490 0.30579 0.30950 0.31303 0.31718 0.32594 0.32756 0.33767 0.34305 0.34484 0.35490 0.35831 0.36446 0.36709 0.37362 0.37585 0.38178 0.38707 0.38952 0.39407 0.39769 0.40026 0.40168 0.40449 0.41066 0.41365 0.42681 0.42819 0.43096 0.43842 0.44724 0.45216 0.45790 0.46197 0.47062 0.47579 0.47783 0.48806 0.49238 0.49907 0.50410 0.50945 0.52920 0.54481 0.54530 0.55688 0.55890 0.57949 0.58834 0.59843 0.60674 0.61200 0.61476 0.62242 0.63269 0.64258 0.64621 0.65585 0.66211 0.69126 0.72513 0.74338 0.74549 0.75227 0.76236 0.76874 0.78033 0.78977 0.80112 0.80903 0.81849 0.82526 0.83130 0.83505 0.83895 0.84523 0.86540 0.87520 0.88623 0.88709 0.90383 0.92184 0.93062 0.94565 0.94796 0.95233 0.96579 0.96794 0.97493 0.97874 0.99687 0.99812 1.00615 1.02506 1.03738 1.04255 1.04675 1.05006 1.06149 1.07134 1.07480 1.08169 1.08600 1.09882 1.11232 1.12424 1.13698 1.14204 1.16035 1.16795 1.17185 1.18058 1.18234 1.19695 1.21233 1.22160 1.23399 1.24618 1.26262 1.29167 1.29827 1.33299 1.34129 1.39188 1.39648 1.41141 1.45320 1.47508 1.48314 1.51521 1.58537 1.74513 1.75432 1.75959 1.76360 1.84021 22.28301 22.35869 22.45218 22.46324 22.51245 22.53938 22.55463 22.56513 22.57074 22.58156 22.59246 22.63105 22.63856 22.65159 22.68101 22.68691 22.69455 22.72135 22.72601 22.73297 22.77875 22.80547 31.56071 41.52705 41.53727 41.54023 41.54992 41.59023 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O O O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.479958 -0.269861 -0.269813 -0.261615 -0.266636 -0.107497 -0.080369 0.014658 -0.439256 0.427981 0.451232 -0.756265 -0.322597 -0.312388 -0.528183 -0.518356 -0.397758 -0.367937 0.161417 0.216041 -0.328728 -0.357721 0.152125 0.156373 -0.671715 -0.682519 -0.203879 -0.205269 0.200523 0.207823 0.224130 0.241776 0.223493 0.226815 0.202400 0.186070 0.195266 0.187544 0.350466 0.250002 0.307613 0.278053 0.237902 0.250730 0.247986 0.226169 0.211562 0.206257 0.227922 0.208100 0.208736 0.232536 0.241301 0.228994 0.238321 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O O N C C C C C C C C C C C C C C C C C C C C C C -0.129492 -0.269861 -0.269813 -0.261615 -0.266636 -0.107497 0.120154 0.014658 -0.007303 0.427981 0.451232 -0.064181 0.065874 0.070422 -0.278181 -0.210743 -0.119704 -0.130035 0.161417 0.216041 -0.077998 -0.109735 0.152125 0.156373 -0.027727 -0.037761 0.269958 0.262046 0.00000 1.09446065e+00 1.44279609e-01 6.42356472e-02 3.16967070e+02 2.86631250e+01 2.61729501e+02 1.43740154e+01 1.12670845e+01 2.20126852e+02 -10.9252 -7.6455 -0.0003 0.0008 0.0010 2.8746 10.2884 19.5702 30.3457 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.1876 19.3549 30.2845 33.6573 38.6457 47.0102 56.5402 69.2562 75.3867 78.4340 86.2124 119.7600 143.2532 159.5109 167.4795 174.4228 192.2020 210.4491 223.0304 226.7474 230.2563 242.2013 264.5193 278.0634 292.8792 309.3092 315.2186 328.4238 346.5706 357.4963 375.1815 378.8277 419.0660 422.5961 433.1574 436.9360 455.6019 475.5749 525.5960 546.0956 558.9857 590.9717 604.6027 642.6793 652.5541 676.2559 679.1745 688.4270 720.3727 729.5178 754.7832 773.2439 779.3807 792.7412 796.0466 801.3929 806.6235 825.2884 836.0248 840.8780 849.5817 870.7615 877.3376 896.3631 908.5347 925.4391 929.4782 938.5007 946.0676 952.9067 971.5868 976.3302 982.7923 994.2544 1051.4507 1054.4990 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