Gaussian 09 GINC-KIMIK2124 CBGUSER 000052843 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 310.2408999999998 0 1 AuxInfo=1/0/N:18,19,12,13,24,25,20,22,21,23,14,16,15,17,7,8,9,6,10,11,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3/rA:54OONCCCCCCC3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1;s2s5;s4;s4;s3s5;s7;s8;s3;s3;s10;s11;s10;s11;s12;s13;s14;s15;s16;s17;s20s22;s21s23;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21905.inp" -scrdir="/scratch/" chk=000052843.chk nprocshared=8 mem=31GB #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 000052843 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 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 1 1 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 1.0078250 1.0078250 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 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 (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 1 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 21 22 22 23 23 24 25 4 5 4 6 9 12 13 7 8 6 9 26 27 28 10 29 30 11 31 32 33 34 14 16 15 17 18 35 36 19 37 38 20 39 21 40 22 41 23 42 43 44 45 46 47 48 24 49 25 50 24 51 25 52 53 54 1.4371 1.4304 1.4372 1.4284 1.4595 1.4635 1.4634 1.5236 1.5234 1.5094 1.5137 1.0954 1.0908 1.0938 1.5052 1.0949 1.0978 1.5053 1.0986 1.0982 1.0987 1.0955 1.3881 1.3881 1.388 1.3881 1.5192 1.0938 1.0972 1.5193 1.0946 1.0973 1.3948 1.0863 1.3948 1.0864 1.395 1.0864 1.395 1.0864 1.0944 1.0955 1.0962 1.0955 1.0943 1.096 1.3947 1.0861 1.3947 1.0861 1.395 1.0861 1.3949 1.086 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 9 9 12 1 1 1 2 2 7 1 1 1 6 6 9 2 2 2 5 5 27 4 4 4 10 10 29 4 4 4 11 11 31 3 3 3 5 5 33 7 7 14 8 8 15 3 3 3 18 18 35 3 3 3 19 19 37 10 10 20 11 11 21 10 10 22 11 11 23 12 12 12 43 43 44 13 13 13 46 46 47 14 14 24 15 15 25 16 16 24 17 17 25 20 20 22 21 21 23 1 2 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 5 6 12 13 13 2 7 8 7 8 8 6 9 26 9 26 26 5 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 5 33 34 33 34 34 14 16 16 15 17 17 18 35 36 35 36 36 19 37 38 37 38 38 20 39 39 21 40 40 22 41 41 23 42 42 43 44 45 44 45 45 46 47 48 47 48 48 24 49 49 25 50 50 24 51 51 25 52 52 22 53 53 23 54 54 104.6395 104.646 110.5551 110.5638 110.3429 109.6588 108.5675 109.3297 109.303 108.6451 111.3216 103.0221 110.5742 104.68 113.9634 111.2023 112.5687 103.1231 110.8033 109.209 113.2115 112.6769 107.7513 111.7523 112.2319 110.6697 106.106 108.8274 107.016 111.7546 110.0465 110.6082 109.1608 110.3297 104.6999 111.3873 111.6994 111.6261 109.2547 106.8553 105.7473 119.5098 119.5073 120.9829 119.5055 119.507 120.9874 111.1863 111.1487 111.9983 104.8466 109.6442 107.7201 111.1832 110.9155 111.9916 105.0974 109.8116 107.5573 119.5117 121.158 119.3301 119.5122 121.2652 119.2191 119.5003 121.2158 119.2839 119.4943 121.1517 119.3539 112.562 111.8908 109.4652 109.1679 106.2981 107.1662 111.7893 112.5112 109.5658 108.9476 107.2952 106.4643 120.0013 119.9988 119.9999 120.0004 119.9983 120.0011 119.9989 119.9999 120.0011 120.0038 119.9989 119.9973 120.0049 120.004 119.9911 120.0018 119.9986 119.9995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 4 4 4 6 6 6 4 4 4 12 12 12 13 13 13 9 9 9 13 13 13 9 9 9 12 12 12 1 1 1 2 2 2 8 8 8 1 1 1 2 2 2 7 7 7 1 1 1 9 9 9 26 26 26 1 1 1 6 6 6 26 26 26 4 4 29 29 30 30 4 4 31 31 32 32 7 7 16 16 7 7 14 14 8 8 17 17 8 8 15 15 3 3 3 35 35 35 36 36 36 3 3 3 37 37 37 38 38 38 10 10 39 39 11 11 40 40 10 10 41 41 11 11 42 42 14 14 49 49 15 15 50 50 16 16 51 51 17 17 52 52 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 4 4 4 5 5 5 4 4 4 6 6 6 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 2 7 8 6 9 26 1 7 8 5 27 28 5 33 34 5 33 34 18 35 36 18 35 36 19 37 38 19 37 38 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 2 27 28 2 27 28 2 27 28 3 33 34 3 33 34 3 33 34 14 16 14 16 14 16 15 17 15 17 15 17 20 39 20 39 22 41 22 41 21 40 21 40 23 42 23 42 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 24 49 24 49 25 50 25 50 24 51 24 51 25 52 25 52 22 53 22 53 23 54 23 54 20 53 20 53 21 54 21 54 12.4728 131.8329 -106.5454 -31.013 -153.1594 85.367 12.5816 -106.3258 132.0207 -31.1195 90.313 -151.1484 57.5084 -64.9722 176.8652 -179.9971 57.5223 -60.6403 179.9964 -63.6062 56.9414 57.3729 173.7702 -65.6822 60.0034 176.5641 -63.2623 -177.3781 -60.8175 59.3561 -59.6098 59.4526 178.9308 59.973 179.0354 -61.4863 179.9961 -60.9415 58.5368 -59.9472 61.5052 176.7066 -179.5919 -58.1395 57.0619 59.9966 -178.5509 -63.3495 39.1894 -80.5977 156.8061 159.0249 39.2378 -83.3585 -72.4467 167.7662 45.1699 176.4967 -59.6263 54.3407 61.0156 -175.1074 -61.1404 -66.8147 57.0622 171.0293 -89.9692 90.003 147.4004 -32.6274 32.5491 -147.4786 -89.9779 89.9995 148.0591 -31.9635 33.5258 -146.4969 179.99 -0.1295 0.0182 179.8987 -179.9833 -0.0174 -0.0115 179.9544 179.9901 -0.6949 0.0131 179.3281 -179.9816 0.0771 -0.0046 -179.9459 -75.8832 47.4923 166.1369 163.9146 -72.7099 45.9347 48.5131 171.8886 -69.4668 47.8533 -75.1171 166.6607 -72.2191 164.8106 46.5883 172.3587 49.3884 -68.8339 -0.0138 -179.9893 -179.8965 0.128 -0.0174 179.8511 -179.3466 0.522 0.0005 179.9129 -179.9661 -0.0537 0.0004 -179.9884 179.9428 -0.0461 0.0031 -179.9464 179.9785 0.0291 0.0134 179.9688 -179.8551 0.1003 0.0036 179.9531 -179.9088 0.0407 -0.0049 -179.9603 179.9839 0.0286 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 311 324 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 54 54 54 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= 21736 NPrTT= 109423 LenC2= 18955 LenP2D= 58222. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 9.59D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 311 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00265 0.00431 0.00473 0.00510 0.00543 0.00672 0.00684 0.00896 0.00936 0.01043 0.01403 0.01616 0.01756 0.02154 0.02156 0.02157 0.02158 0.02159 0.02159 0.02159 0.02161 0.02177 0.02181 0.02203 0.02205 0.02211 0.02219 0.02252 0.02271 0.02504 0.03991 0.04115 0.04180 0.04252 0.04354 0.04587 0.04763 0.05101 0.05136 0.05496 0.05552 0.05561 0.05586 0.05615 0.05625 0.05695 0.05748 0.05761 0.05917 0.08411 0.09075 0.09122 0.09541 0.09571 0.09679 0.09844 0.10289 0.11042 0.11110 0.12623 0.12967 0.13031 0.13067 0.13341 0.14836 0.14995 0.15874 0.15897 0.15993 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16003 0.16003 0.16009 0.16022 0.16029 0.16095 0.16401 0.17980 0.19155 0.19961 0.20605 0.21946 0.22000 0.22001 0.22007 0.22092 0.22528 0.23143 0.23496 0.23525 0.24840 0.25297 0.25403 0.26357 0.29200 0.30473 0.30708 0.30822 0.31094 0.31841 0.32610 0.32929 0.33781 0.33843 0.33893 0.33931 0.33956 0.34023 0.34117 0.34166 0.34174 0.34185 0.34230 0.34302 0.34306 0.34336 0.34368 0.34413 0.34671 0.34748 0.34925 0.35170 0.35239 0.35246 0.35264 0.35266 0.35267 0.35270 0.35273 0.35352 0.35474 0.35903 0.36787 0.37679 0.37954 0.38537 0.39361 0.40484 0.42317 0.42353 0.42909 0.42926 0.46478 0.46488 0.46500 0.46622 0.47154 0.47468 0.47531 0.49597 RFO step: Lambda=-5.54973156D-08. 1 2 0.00115925 0.00000055 0.00000031 0.00000007 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 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 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 2.80517 2.81295 2.80262 2.79885 2.80857 2.81662 2.81476 2.92998 2.92955 2.91010 2.90030 2.09702 2.08960 2.07782 2.86826 2.08750 2.09062 2.87700 2.09142 2.08959 2.10945 2.08540 2.68133 2.68195 2.67994 2.68526 2.91098 2.09007 2.11643 2.91074 2.08829 2.11644 2.67112 2.07133 2.67207 2.07369 2.67179 2.07116 2.66865 2.07022 2.08788 2.08624 2.09015 2.08654 2.08849 2.09044 2.67373 2.07130 2.67084 2.07131 2.67384 2.07180 2.67450 2.07169 2.07126 2.07102 1.88996 1.88269 1.95837 1.96985 1.96798 1.85340 1.89395 1.93953 1.94985 1.84430 1.97895 1.80055 1.88314 1.89942 2.00181 1.92748 1.94324 1.80875 1.92990 1.87159 1.94261 1.98084 1.92550 1.99568 1.86803 1.86443 1.93139 1.92800 1.87062 2.02160 1.85318 1.86386 1.93061 1.92232 1.86433 1.93506 1.95969 1.91428 1.90715 1.87783 1.86686 2.10599 2.10878 2.06833 2.10089 2.11420 2.06800 1.97490 1.88075 1.93933 1.89347 1.91694 1.85350 1.97627 1.87545 1.94053 1.89321 1.91606 1.85742 2.10956 2.07923 2.09432 2.11188 2.08304 2.08825 2.10892 2.07809 2.09615 2.10554 2.07486 2.10271 1.95522 1.92333 1.92664 1.88259 1.87698 1.89729 1.92108 1.96081 1.92323 1.88449 1.89650 1.87592 2.09697 2.09179 2.09442 2.09506 2.09241 2.09571 2.09715 2.09181 2.09420 2.10089 2.09010 2.09219 2.08543 2.09875 2.09898 2.08499 2.09871 2.09948 0.15237 2.25095 -1.84498 -0.44955 -2.57472 1.59769 0.22513 -1.83678 2.28666 -0.49768 1.58562 -2.59755 1.46792 -0.67089 -2.74395 -2.56860 1.57578 -0.49728 -2.70612 -0.61276 1.41105 1.32942 -2.86041 -0.83660 1.29268 -2.90022 -0.87415 -2.74882 -0.65853 1.36754 -1.09714 1.04840 3.04749 0.94037 3.08590 -1.19818 3.02213 -1.11552 0.88358 -1.27043 0.88005 2.86481 3.00973 -1.12298 0.86178 0.86845 3.01892 -1.27950 0.57304 -1.50153 2.59705 2.61609 0.54153 -1.64308 -1.45432 2.75429 0.56969 -3.14072 -0.97169 1.04925 1.14713 -2.96702 -0.94609 -1.05753 1.11151 3.13244 -1.55074 1.57707 2.62162 -0.53376 0.55284 -2.60254 -2.08757 1.06941 2.08632 -1.03989 0.02935 -3.09685 3.12163 -0.00581 -0.00649 -3.13393 -3.12406 0.01035 0.00404 3.13844 -3.12420 0.01286 0.00240 3.13947 3.12573 -0.02925 -0.00076 3.12745 -1.07853 1.01752 3.11344 3.11858 -1.06855 1.02737 1.09967 -3.08746 -0.99154 0.99983 -1.10079 3.09116 -1.08027 3.10229 1.01106 -3.10324 1.07933 -1.01191 0.00419 -3.14061 3.13151 -0.01330 -0.00206 3.13849 -3.13911 0.00144 0.00073 -3.13387 -3.13361 0.01498 -0.00122 -3.14061 -3.12922 0.01457 0.00069 3.13535 -3.13769 -0.00303 0.00004 3.13978 -3.14051 -0.00077 -0.00312 -3.13778 3.13146 -0.00320 0.00159 -3.13815 3.14097 0.00124 -0.00003 0.00000 -0.00002 0.00000 0.00005 0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00005 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00002 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0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00029 0.00025 0.00026 -0.00023 -0.00019 -0.00020 -0.00024 -0.00021 -0.00021 0.00009 0.00007 0.00006 0.00016 0.00017 0.00017 0.00009 0.00011 0.00010 -0.00073 -0.00076 -0.00075 -0.00063 -0.00066 -0.00065 -0.00036 -0.00040 -0.00036 -0.00046 -0.00050 -0.00047 -0.00005 -0.00006 -0.00005 -0.00007 -0.00007 -0.00006 -0.00007 -0.00008 -0.00006 0.00039 0.00038 0.00035 0.00035 0.00034 0.00031 0.00039 0.00038 0.00035 0.00009 0.00012 0.00015 0.00006 0.00010 0.00012 0.00008 0.00012 0.00014 -0.00006 -0.00010 -0.00012 -0.00001 -0.00005 -0.00007 -0.00005 -0.00009 -0.00011 0.00032 0.00034 0.00030 0.00032 0.00033 0.00035 -0.00008 0.00000 -0.00010 -0.00001 -0.00003 0.00006 0.00005 0.00004 0.00002 0.00002 -0.00005 -0.00008 -0.00003 -0.00005 0.00007 0.00006 -0.00001 -0.00002 -0.00007 -0.00003 0.00001 0.00006 -0.00065 -0.00058 -0.00063 -0.00062 -0.00055 -0.00060 -0.00064 -0.00057 -0.00062 -0.00005 -0.00005 -0.00007 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0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00052 0.00049 0.00033 -0.00017 -0.00015 -0.00002 -0.00069 -0.00055 -0.00051 0.00058 0.00062 0.00049 0.00068 0.00071 0.00077 0.00047 0.00049 0.00055 -0.00062 -0.00048 -0.00041 -0.00049 -0.00035 -0.00028 -0.00018 -0.00019 -0.00015 -0.00032 -0.00034 -0.00030 0.00009 -0.00019 -0.00004 0.00004 -0.00024 -0.00010 0.00013 -0.00015 -0.00001 0.00010 0.00028 0.00024 -0.00002 0.00016 0.00011 -0.00008 0.00011 0.00006 -0.00028 -0.00022 -0.00018 -0.00027 -0.00021 -0.00017 -0.00035 -0.00029 -0.00025 0.00009 0.00003 -0.00005 0.00010 0.00004 -0.00004 0.00005 -0.00002 -0.00010 0.00100 0.00105 0.00123 0.00128 0.00127 0.00133 0.00115 0.00122 0.00094 0.00102 0.00110 0.00118 0.00009 0.00009 0.00004 0.00004 -0.00016 -0.00003 -0.00011 0.00002 0.00010 0.00014 0.00002 0.00007 -0.00010 -0.00020 -0.00003 -0.00013 0.00006 0.00006 0.00005 -0.00002 -0.00003 -0.00003 -0.00016 -0.00016 -0.00017 0.00031 0.00018 0.00017 0.00039 0.00026 0.00024 0.00026 0.00013 0.00012 0.00005 -0.00002 0.00004 -0.00002 0.00003 -0.00003 -0.00002 -0.00007 0.00009 0.00007 -0.00003 -0.00006 -0.00001 0.00001 0.00009 0.00011 -0.00006 -0.00010 0.00000 -0.00004 -0.00007 -0.00008 -0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00005 0.00006 0.00007 0.00004 0.00005 2.80504 2.81296 2.80255 2.79892 2.80871 2.81671 2.81474 2.92995 2.92954 2.91006 2.90031 2.09705 2.08963 2.07782 2.86841 2.08750 2.09061 2.87707 2.09144 2.08962 2.10945 2.08542 2.68136 2.68193 2.67996 2.68526 2.91095 2.09008 2.11641 2.91073 2.08834 2.11644 2.67113 2.07133 2.67209 2.07369 2.67183 2.07117 2.66866 2.07020 2.08791 2.08623 2.09018 2.08655 2.08851 2.09045 2.67375 2.07131 2.67084 2.07131 2.67384 2.07180 2.67452 2.07169 2.07127 2.07103 1.89000 1.88279 1.95835 1.96987 1.96782 1.85342 1.89381 1.93963 1.94988 1.84441 1.97885 1.80055 1.88316 1.89943 2.00179 1.92761 1.94311 1.80880 1.92981 1.87163 1.94266 1.98088 1.92541 1.99559 1.86798 1.86469 1.93125 1.92800 1.87065 2.02159 1.85329 1.86390 1.93069 1.92220 1.86423 1.93504 1.95964 1.91439 1.90716 1.87785 1.86677 2.10606 2.10871 2.06834 2.10088 2.11423 2.06797 1.97480 1.88079 1.93925 1.89362 1.91688 1.85357 1.97622 1.87539 1.94051 1.89326 1.91608 1.85749 2.10952 2.07923 2.09434 2.11189 2.08308 2.08821 2.10894 2.07812 2.09610 2.10557 2.07483 2.10270 1.95523 1.92330 1.92663 1.88259 1.87699 1.89730 1.92104 1.96093 1.92313 1.88455 1.89645 1.87593 2.09699 2.09177 2.09442 2.09507 2.09240 2.09571 2.09713 2.09182 2.09422 2.10088 2.09011 2.09219 2.08543 2.09875 2.09899 2.08498 2.09872 2.09948 0.15289 2.25144 -1.84464 -0.44972 -2.57487 1.59767 0.22444 -1.83733 2.28615 -0.49710 1.58624 -2.59706 1.46860 -0.67018 -2.74317 -2.56813 1.57627 -0.49672 -2.70674 -0.61323 1.41064 1.32892 -2.86076 -0.83688 1.29250 -2.90040 -0.87430 -2.74915 -0.65887 1.36724 -1.09705 1.04821 3.04745 0.94041 3.08566 -1.19828 3.02226 -1.11567 0.88357 -1.27032 0.88033 2.86504 3.00971 -1.12282 0.86189 0.86837 3.01903 -1.27945 0.57276 -1.50175 2.59687 2.61582 0.54131 -1.64325 -1.45467 2.75400 0.56944 -3.14063 -0.97165 1.04920 1.14723 -2.96698 -0.94613 -1.05748 1.11149 3.13234 -1.54974 1.57811 2.62285 -0.53248 0.55412 -2.60121 -2.08642 1.07064 2.08726 -1.03886 0.03045 -3.09567 3.12171 -0.00572 -0.00645 -3.13389 -3.12422 0.01031 0.00393 3.13846 -3.12411 0.01300 0.00242 3.13953 3.12562 -0.02945 -0.00079 3.12733 -1.07847 1.01758 3.11349 3.11856 -1.06858 1.02733 1.09951 -3.08762 -0.99171 1.00014 -1.10061 3.09133 -1.07988 3.10255 1.01130 -3.10297 1.07946 -1.01179 0.00423 -3.14063 3.13155 -0.01332 -0.00203 3.13846 -3.13913 0.00136 0.00082 -3.13380 -3.13364 0.01493 -0.00124 -3.14060 -3.12914 0.01468 0.00063 3.13525 -3.13768 -0.00306 -0.00003 3.13970 -3.14052 -0.00079 -0.00313 -3.13775 3.13148 -0.00314 0.00165 -3.13808 3.14101 0.00128 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000009 0.004781 0.001159 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.351525e-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 1 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 21 22 22 23 23 24 25 4 5 4 6 9 12 13 7 8 6 9 26 27 28 10 29 30 11 31 32 33 34 14 16 15 17 18 35 36 19 37 38 20 39 21 40 22 41 23 42 43 44 45 46 47 48 24 49 25 50 24 51 25 52 53 54 1.4844 1.4885 1.4831 1.4811 1.4862 1.4905 1.4895 1.5505 1.5503 1.54 1.5348 1.1097 1.1058 1.0995 1.5178 1.1047 1.1063 1.5224 1.1067 1.1058 1.1163 1.1035 1.4189 1.4192 1.4182 1.421 1.5404 1.106 1.12 1.5403 1.1051 1.12 1.4135 1.0961 1.414 1.0973 1.4138 1.096 1.4122 1.0955 1.1049 1.104 1.1061 1.1041 1.1052 1.1062 1.4149 1.0961 1.4133 1.0961 1.4149 1.0964 1.4153 1.0963 1.0961 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 9 9 12 1 1 1 2 2 7 1 1 1 6 6 9 2 2 2 5 5 27 4 4 4 10 10 29 4 4 4 11 11 31 3 3 3 5 5 33 7 7 14 8 8 15 3 3 3 18 18 35 3 3 3 19 19 37 10 10 20 11 11 21 10 10 22 11 11 23 12 12 12 43 43 44 13 13 13 46 46 47 14 14 24 15 15 25 16 16 24 17 17 25 20 20 22 21 21 23 1 2 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 5 6 12 13 13 2 7 8 7 8 8 6 9 26 9 26 26 5 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 5 33 34 33 34 34 14 16 16 15 17 17 18 35 36 35 36 36 19 37 38 37 38 38 20 39 39 21 40 40 22 41 41 23 42 42 43 44 45 44 45 45 46 47 48 47 48 48 24 49 49 25 50 50 24 51 51 25 52 52 22 53 53 23 54 54 108.2866 107.8704 112.2065 112.8641 112.7568 106.1923 108.5155 111.1268 111.7184 105.6707 113.3857 103.1641 107.896 108.8287 114.6952 110.4367 111.3393 103.6335 110.5754 107.2345 111.3035 113.4938 110.3229 114.344 107.0303 106.8238 110.6607 110.4662 107.1786 115.829 106.1796 106.7911 110.616 110.1409 106.8185 110.8709 112.2818 109.6799 109.2714 107.5915 106.963 120.6646 120.8244 118.5064 120.3718 121.1349 118.4875 113.1536 107.759 111.1152 108.4879 109.8326 106.1976 113.232 107.4555 111.1843 108.473 109.7819 106.4222 120.8686 119.1309 119.9956 121.0019 119.3496 119.6479 120.8322 119.0657 120.1008 120.6388 118.8806 120.4762 112.0257 110.1989 110.3885 107.8643 107.543 108.7066 110.0697 112.3464 110.1929 107.9731 108.6614 107.4823 120.1474 119.8509 120.0014 120.0381 119.8865 120.0754 120.1581 119.8518 119.9889 120.3723 119.7537 119.8738 119.4863 120.2496 120.2629 119.4611 120.2472 120.2916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 4 4 4 6 6 6 4 4 4 12 12 12 13 13 13 9 9 9 13 13 13 9 9 9 12 12 12 1 1 1 2 2 2 8 8 8 1 1 1 2 2 2 7 7 7 1 1 1 9 9 9 26 26 26 1 1 1 6 6 6 26 26 26 4 4 29 29 30 30 4 4 31 31 32 32 7 7 16 16 7 7 14 14 8 8 17 17 8 8 15 15 3 3 3 35 35 35 36 36 36 3 3 3 37 37 37 38 38 38 10 10 39 39 11 11 40 40 10 10 41 41 11 11 42 42 14 14 49 49 15 15 50 50 16 16 51 51 17 17 52 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 4 4 4 5 5 5 4 4 4 6 6 6 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 2 7 8 6 9 26 1 7 8 5 27 28 5 33 34 5 33 34 18 35 36 18 35 36 19 37 38 19 37 38 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 2 27 28 2 27 28 2 27 28 3 33 34 3 33 34 3 33 34 14 16 14 16 14 16 15 17 15 17 15 17 20 39 20 39 22 41 22 41 21 40 21 40 23 42 23 42 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 24 49 24 49 25 50 25 50 24 51 24 51 25 52 25 52 22 53 22 53 23 54 23 54 20 53 20 53 21 54 21 8.7303 128.9697 -105.7095 -25.7574 -147.5203 91.5409 12.8992 -105.2398 131.0161 -28.5149 90.8493 -148.8285 84.1057 -38.439 -157.2165 -147.1698 90.2856 -28.4919 -155.0491 -35.1084 80.847 76.1701 -163.8893 -47.9338 74.065 -166.1702 -50.0851 -157.4959 -37.7311 78.354 -62.8613 60.0686 174.6085 53.8792 176.8092 -68.6509 173.1554 -63.9146 50.6253 -72.79 50.4231 164.1414 172.445 -64.3419 49.3764 49.7584 172.9715 -73.3102 32.8325 -86.0315 148.7999 149.8911 31.0272 -94.1414 -83.3267 157.8094 32.6408 -179.9499 -55.6735 60.1174 65.7258 -169.9979 -54.2069 -60.5918 63.6846 179.4756 -88.8507 90.3593 150.2078 -30.5823 31.6757 -149.1144 -119.6089 61.2728 119.5372 -59.581 1.6817 -177.4366 178.856 -0.333 -0.3719 -179.5609 -178.9954 0.5929 0.2313 179.8195 -179.0037 0.7368 0.1377 179.8781 179.0909 -1.6757 -0.0436 179.1898 -61.7954 58.2995 178.3868 178.6816 -61.2234 58.8639 63.0064 -176.8986 -56.8113 57.2861 -63.0706 177.1104 -61.895 177.7484 57.9293 -177.8025 61.8409 -57.9782 0.24 -179.9439 179.4221 -0.7619 -0.1181 179.822 -179.8578 0.0823 0.0416 -179.5574 -179.5424 0.8586 -0.0701 -179.9438 -179.2913 0.835 0.0396 179.6425 -179.7762 -0.1733 0.0021 179.8959 -179.9378 -0.0441 -0.1788 -179.7816 179.4197 -0.1832 0.091 -179.8027 179.9645 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 310.2408999999998 AuxInfo=1/0/N:18,19,12,13,24,25,20,22,21,23,14,16,15,17,7,8,9,6,10,11,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3/rA:54OONCCCCCCC3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1;s2s5;s4;s4;s3s5;s7;s8;s3;s3;s10;s11;s10;s11;s12;s13;s14;s15;s16;s17;s20s22;s21s23;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2708854 0.1557641 0.1199338 -9.93030 -9.91280 -9.91124 -9.91024 -9.90102 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20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 1.4292 1.3784 0.7893 2.1368 -142.3893 -144.7817 -147.7716 4.4651 0.9692 2.7293 2.5916 0.1991 -2.7907 4.4651 0.9692 2.7293 -47.7457 2.3747 9.5230 12.2775 -28.7379 26.9517 -16.5173 -11.4787 -8.0419 -13.5700 -7632.8362 -4121.1558 -1403.3595 55.1612 -113.0352 -184.5493 55.6274 -36.2881 5.2867 -1908.8699 -1455.0237 -852.3471 73.2564 -31.7403 -64.0798 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2408999999998 AuxInfo=1/0/N:18,19,12,13,24,25,20,22,21,23,14,16,15,17,7,8,9,6,10,11,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3/rA:54OONCCCCCCC3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1;s2s5;s4;s4;s3s5;s7;s8;s3;s3;s10;s11;s10;s11;s12;s13;s14;s15;s16;s17;s20s22;s21s23;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2804797 0.1386029 0.1074687 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= 294 294 294 294 294 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 21736 NPrTT= 109423 LenC2= 18654 LenP2D= 56984. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 9.91D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 289 290 292 293 293 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1058.99060608444 -1059.15634575487 -0.165739670431 -1059.44469144274 -0.288345687869 -1059.44801156110 -0.003320118355 -1059.45397542100 -0.005963859907 -1059.45416570870 -0.000190287702 -1059.45419932921 -0.000033620501 -1059.45453759792 -0.000338268714 -1059.45453844649 -0.000000848570 -1059.45453859840 -0.000000151908 -1059.45453906344 -0.000000465039 -1059.45453909026 -0.000000026820 -1059.45453909179 -0.000000001531 -1059.45453909196 -0.000000000177 -1059.45453909198 -0.000000000011 -1059.45453909 15 1.055899989219e+03 -7.029396943627e+03 2.632522147346e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1147296713. IVT= 307562 IEndB= 307562 NGot= 4160749568 MDV= 3028204516 LenX= 3028204516 LenY= 3028109211 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= 47586 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.62303735e-01 5.42309509e-01 3.10530647e-01 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 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 1 1 -0.007132635 -0.007856038 0.022929201 -0.005928101 -0.001183773 -0.021829737 0.000597795 -0.000282976 -0.005189287 -0.044859355 -0.015601834 -0.002939610 0.016791686 0.016012330 0.003669887 0.032808539 0.006910571 -0.011098352 0.000226574 -0.017868408 0.010244030 -0.008579400 0.010740227 -0.008167071 -0.010033748 -0.008024300 0.001773239 -0.021917911 0.011640870 -0.011117207 0.017361984 -0.000630902 -0.023776113 0.011842588 0.001416767 -0.016156999 0.012342215 -0.016631049 -0.000424642 0.006491545 -0.010506264 -0.010176248 -0.013308792 -0.008453745 0.001370444 0.002899041 0.000155379 0.015782352 0.000566339 0.011784559 0.008978048 0.005933831 0.012545411 -0.003403962 0.003214541 -0.005203283 0.011825661 0.006920934 -0.007001349 -0.008697358 -0.009335001 -0.008861719 0.000843152 0.003518828 0.000500501 0.011827137 0.001252528 0.009264581 0.007768368 0.011393875 -0.007457532 0.004665679 -0.009269235 0.001299536 0.010107059 0.006146811 0.009359015 -0.006647703 0.004887133 -0.005451622 0.007820224 0.001898089 0.002427194 -0.005034376 -0.005811525 0.007717120 0.001070386 -0.002598157 0.003054383 -0.006253826 0.006885979 0.003561616 -0.000055140 0.000533445 -0.006563626 -0.003053274 -0.005842363 0.010063108 0.009444291 0.003246975 -0.005145486 -0.000058463 -0.007881436 -0.004391448 -0.001693342 -0.007189378 0.009851358 0.008975037 0.001332773 0.005724515 -0.006518331 -0.004432407 0.010734059 0.009675709 -0.003404848 0.002038491 -0.005304322 0.001060618 -0.003885986 -0.005447288 -0.004587460 0.004362341 0.001437300 0.005440001 0.002202057 -0.002221547 0.005328092 0.001102847 0.003480514 0.001688243 -0.005706307 -0.001153950 -0.000732175 0.005501708 -0.004274462 -0.000723303 -0.002638814 -0.005248872 -0.004791408 -0.003796400 0.002972808 0.005421889 0.000044834 0.004555546 0.003619586 -0.004104703 -0.004263460 -0.005366964 -0.004330795 0.000616912 0.001748076 -0.000491248 0.006859165 -0.000015578 0.005312697 0.004494438 0.005248676 -0.004055120 0.002232007 -0.004908047 0.000796654 0.004786346 0.044859355 0.008997603 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1059.48970490024 -1059.48976551166 -0.000060611419 -1059.48983986974 -0.000074358072 -1059.48983909143 0.000000778306 -1059.48984098876 -0.000001897330 -1059.48984100906 -0.000000020299 -1059.48984105692 -0.000000047865 -1059.48984105856 -0.000000001633 -1059.48984105871 -0.000000000148 -1059.48984105862 0.000000000085 -1059.48984106 10 1.053932965273e+03 -6.906017677496e+03 2.572154923140e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1147296713. IVT= 307562 IEndB= 307562 NGot= 4160749568 MDV= 3028204516 LenX= 3028204516 LenY= 3028109211 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= 47586 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.765567 -18.763262 -13.988620 -10.001361 -9.951392 -9.937433 -9.920431 -9.918865 -9.918018 -9.910365 -9.908818 -9.902034 -9.901753 -9.901742 -9.901312 -9.900962 -9.900631 -9.899655 -9.897877 -9.897397 -9.897337 -9.894945 -9.894616 -9.883930 -9.879784 -0.976911 -0.890610 -0.835697 -0.774129 -0.771185 -0.734669 -0.693535 -0.691628 -0.686020 -0.667684 -0.667510 -0.659760 -0.632453 -0.614632 -0.600224 -0.559453 -0.549374 -0.539643 -0.538065 -0.536988 -0.521325 -0.504433 -0.498032 -0.459663 -0.455278 -0.452679 -0.433746 -0.420235 -0.416741 -0.408782 -0.404741 -0.403012 -0.399051 -0.395031 -0.387532 -0.383218 -0.378685 -0.374640 -0.367026 -0.366536 -0.360220 -0.351144 -0.344645 -0.340354 -0.337796 -0.329751 -0.328461 -0.325219 -0.317131 -0.311166 -0.309615 -0.306691 -0.296056 -0.294737 -0.293813 -0.291222 -0.290232 -0.288079 -0.282814 -0.270444 -0.223086 -0.220864 -0.218533 -0.218135 -0.211920 -0.197864 -0.162857 -0.036394 -0.032878 -0.032221 -0.030177 0.046455 0.060370 0.074720 0.083943 0.086943 0.094174 0.094977 0.097566 0.104438 0.107208 0.112674 0.116117 0.118196 0.121712 0.126626 0.129562 0.133522 0.136325 0.137704 0.140385 0.142153 0.142362 0.151140 0.153351 0.157695 0.159278 0.162569 0.166644 0.168808 0.171304 0.173427 0.174100 0.177524 0.185391 0.186536 0.191891 0.198544 0.199251 0.200596 0.205518 0.208325 0.215362 0.218980 0.226307 0.234083 0.237633 0.239200 0.243506 0.250623 0.260843 0.263868 0.274670 0.275958 0.280229 0.284831 0.292577 0.294673 0.296897 0.301976 0.306243 0.312684 0.315773 0.318019 0.322699 0.330709 0.333796 0.339192 0.344409 0.351566 0.353144 0.359459 0.364857 0.369450 0.372337 0.373842 0.375625 0.378488 0.382726 0.386538 0.389382 0.397274 0.403606 0.406160 0.408849 0.414152 0.422029 0.424066 0.428640 0.433298 0.437821 0.440206 0.444214 0.451872 0.455745 0.459950 0.469841 0.472002 0.477545 0.490146 0.497357 0.501695 0.505246 0.520752 0.526679 0.549561 0.554617 0.555430 0.570352 0.583904 0.593659 0.611335 0.618268 0.621673 0.624799 0.638805 0.643499 0.653596 0.665291 0.681121 0.688648 0.697402 0.720213 0.741801 0.754539 0.763050 0.765283 0.811298 0.823046 0.834340 0.846965 0.864459 0.873208 0.901397 0.910046 0.912816 0.917315 0.923092 0.927046 0.935848 0.948778 0.955677 0.961560 0.969215 0.980714 0.992912 1.002735 1.013356 1.018972 1.031288 1.050585 1.057223 1.060822 1.066919 1.071880 1.079735 1.094287 1.097251 1.100006 1.110654 1.126410 1.141616 1.146129 1.158056 1.170974 1.179219 1.185064 1.189570 1.205559 1.218144 1.220566 1.240637 1.261230 1.282783 1.295102 1.310201 1.332737 1.354885 1.367675 1.380998 1.410622 1.444082 1.468271 1.502897 1.519606 1.539757 1.790222 1.847502 22.304341 22.368560 22.477062 22.511370 22.524762 22.556581 22.560567 22.561811 22.563094 22.579333 22.610091 22.636272 22.647509 22.649556 22.650980 22.667503 22.681022 22.688192 22.700217 22.714969 22.783823 22.788601 31.544241 41.571462 41.601857 29.116713 29.116790 22.049771 15.961539 15.958253 15.957341 15.959102 15.956831 15.959220 15.955653 15.955198 15.956017 15.955906 15.956051 15.956123 15.955955 15.956169 15.954956 15.954769 15.954718 15.954758 15.954290 15.954491 15.957074 15.956882 2.243373 2.759731 1.724668 1.477694 1.481279 1.505472 1.533130 1.571299 1.396297 1.604490 1.604267 1.557085 1.633506 1.520958 1.595825 1.380120 1.518172 1.479974 1.466447 1.595467 1.457144 1.415121 1.555615 1.173136 1.061392 1.069187 1.160063 1.306605 1.165245 1.306138 1.198910 1.300466 1.265150 1.307942 1.251350 1.284981 1.164666 1.202219 1.200554 1.188304 1.231316 1.376130 1.300627 1.267980 1.189683 1.330753 1.289129 1.184405 1.049533 1.070335 1.230426 1.127733 1.511376 1.433303 1.401071 1.370490 1.379070 1.363605 1.652687 2.337611 1.357792 1.169623 1.202016 1.573566 1.973713 1.879126 1.705366 1.405484 1.370792 1.383430 1.423942 2.029763 2.111606 1.073741 1.333877 1.184070 1.402346 1.357628 1.266380 1.247456 1.274896 1.289914 1.324576 1.345327 1.664398 1.492350 1.315353 1.321706 1.285272 1.243626 1.206386 1.251149 1.218789 1.140794 1.265888 1.327504 1.272814 1.110107 1.325704 1.329423 1.279629 1.331572 1.363688 1.170335 1.230520 1.250877 1.260440 1.351421 1.370136 1.299041 1.585711 1.294644 1.261023 1.431923 1.054206 1.479527 1.234929 1.321625 1.278990 1.181001 1.558150 1.638852 1.324424 1.287454 1.344921 1.402881 1.243208 1.457405 1.406386 1.371159 1.756977 1.770246 1.749045 1.616025 1.672324 1.516500 1.871166 1.925833 1.427809 1.876941 1.669760 1.842944 2.064040 1.868515 1.801445 1.849854 1.916465 2.123236 1.887263 1.661799 1.754298 1.876691 2.071830 1.651186 1.922213 2.013898 1.814151 2.058614 1.934667 1.928301 1.968352 1.893141 2.155104 2.139740 2.013375 2.041774 2.075262 2.268268 2.068527 1.901324 1.913996 1.865490 2.017898 1.912485 1.835476 2.059178 2.086172 2.095874 1.901252 2.155174 2.190678 1.957184 2.594870 1.812203 2.666017 2.716714 2.583528 2.146535 1.952589 2.013535 1.925153 2.096499 2.564133 2.300596 2.576839 2.334054 2.346120 2.506751 2.493906 2.587763 2.637316 2.688440 2.758119 2.991042 2.901012 2.847119 2.911760 2.969708 2.967010 2.931433 2.905387 2.940474 2.903244 3.018439 2.920887 2.926962 2.941132 2.861842 2.932422 2.938756 2.982238 2.787580 2.943690 2.748745 2.842084 2.773538 2.740662 2.695873 2.704152 2.748265 2.750184 2.684445 2.706988 2.653123 2.910063 2.666972 2.657458 2.690675 2.806891 2.719979 2.738433 2.757319 2.916906 2.871123 2.955918 2.852804 2.808507 2.782306 2.741855 2.781519 2.860680 2.985563 3.064709 2.952727 2.976156 3.897393 5.238938 5.452916 57.409772 57.405831 57.407004 57.405398 57.413843 57.408989 57.409814 57.406632 57.406757 57.408315 57.392778 57.378983 57.394676 57.389394 57.389855 57.394802 57.392559 57.395968 57.387379 57.392099 57.381327 57.382372 80.071870 105.839699 105.844498 1.053932965273D+03 PT9295.700S 2017-05-18T05:56:22.000+02:00 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13232 0.85931 0.93843 0.93800 1.06753 1.25641 1.12146 0.26387 0.36281 0.32991 1.13232 0.85933 0.94175 0.91348 0.96757 1.35038 1.12722 0.14712 0.46322 0.33232 1.15939 0.83083 0.83508 0.75275 0.93973 1.03842 1.04730 0.07923 0.18069 0.18539 1.17454 0.81368 0.76739 0.39765 0.84074 0.90823 0.72236 -0.02983 -0.01041 0.02965 1.17433 0.81390 0.74686 0.54020 0.78146 0.92485 0.89133 0.04569 0.11600 0.06332 1.17430 0.81401 0.74909 0.59863 0.79328 0.94441 0.90181 0.07614 0.13256 0.17982 1.17417 0.81396 0.72168 0.72087 0.90284 0.87568 0.94190 0.14189 0.10949 0.26270 1.17419 0.81402 0.72274 0.69693 0.88871 0.92080 0.90321 0.11757 0.27902 0.18440 1.17423 0.81405 0.73051 0.65111 0.82027 0.95844 0.89754 0.03431 0.22907 0.13822 1.17434 0.81380 0.75636 0.36965 0.85592 0.83147 0.92587 -0.04410 0.05687 -0.21036 1.17434 0.81393 0.75763 0.34578 0.87360 0.88302 0.85676 -0.05953 -0.08913 -0.06623 1.17427 0.81420 0.73441 0.59394 0.91340 0.83008 0.91872 0.10693 0.08301 0.16287 1.17427 0.81420 0.73472 0.59173 0.89365 0.90992 0.85793 0.13332 0.10904 0.09358 1.17434 0.81397 0.75229 0.53084 0.86444 0.83346 0.94275 0.12914 0.14064 0.22751 1.17433 0.81399 0.75231 0.52425 0.88217 0.88740 0.87485 0.07717 0.20710 0.19383 1.17435 0.81396 0.75378 0.53224 0.86937 0.83645 0.93090 0.17364 0.19015 0.13244 1.17435 0.81399 0.75485 0.52639 0.88704 0.88612 0.86313 0.17264 0.19141 0.10982 1.17420 0.81430 0.72475 0.68520 0.88677 0.92514 0.91848 0.15514 0.23736 0.22877 1.17420 0.81431 0.72551 0.68636 0.92318 0.88496 0.92245 0.23388 0.14792 0.22776 1.17438 0.81410 0.75486 0.50998 0.86656 0.83294 0.92693 0.13922 0.19922 0.03115 1.17437 0.81410 0.75450 0.51331 0.88611 0.88135 0.85985 0.17044 0.12604 0.08295 1.17438 0.81410 0.75476 0.50962 0.86201 0.82615 0.93828 0.09053 0.12677 0.14891 1.17438 0.81410 0.75570 0.50855 0.87290 0.88508 0.86790 0.04586 0.15472 0.16526 1.17438 0.81414 0.75440 0.51976 0.87305 0.83578 0.91844 0.18042 0.18553 -0.00733 1.17437 0.81414 0.75473 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0.57035 0.58390 0.59366 0.61134 0.61827 0.62167 0.62480 0.63880 0.64350 0.65360 0.66529 0.68112 0.68865 0.69740 0.72021 0.74180 0.75454 0.76305 0.76528 0.81130 0.82305 0.83434 0.84696 0.86446 0.87321 0.90140 0.91005 0.91282 0.91732 0.92309 0.92705 0.93585 0.94878 0.95568 0.96156 0.96921 0.98071 0.99291 1.00274 1.01336 1.01897 1.03129 1.05059 1.05722 1.06082 1.06692 1.07188 1.07973 1.09429 1.09725 1.10001 1.11065 1.12641 1.14162 1.14613 1.15806 1.17097 1.17922 1.18506 1.18957 1.20556 1.21814 1.22057 1.24064 1.26123 1.28278 1.29510 1.31020 1.33274 1.35489 1.36767 1.38100 1.41062 1.44408 1.46827 1.50290 1.51961 1.53976 1.79022 1.84750 22.30434 22.36856 22.47706 22.51137 22.52476 22.55658 22.56057 22.56181 22.56309 22.57933 22.61009 22.63627 22.64751 22.64956 22.65098 22.66750 22.68102 22.68819 22.70022 22.71497 22.78382 22.78860 31.54424 41.57146 41.60186 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.76557 -18.76326 -13.98862 -10.00136 -9.95139 -9.93743 -9.92043 -9.91887 -9.91802 -9.91036 -9.90882 -9.90203 -9.90175 -9.90174 -9.90131 -9.90096 -9.90063 -9.89965 -9.89788 -9.89740 -9.89734 -9.89494 -9.89462 -9.88393 -9.87978 -0.97691 -0.89061 -0.83570 -0.77413 -0.77118 -0.73467 -0.69354 -0.69163 -0.68602 -0.66768 -0.66751 -0.65976 -0.63245 -0.61463 -0.60022 -0.55945 -0.54937 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13241 0.85930 0.94161 0.94632 1.04839 1.20991 1.14507 0.28523 0.36595 0.37220 1.13242 0.85928 0.94565 0.92846 0.95252 1.31955 1.12969 0.18027 0.46859 0.35927 1.15941 0.83090 0.82762 0.76854 0.89144 0.93813 1.17484 0.05531 0.09119 0.37715 1.17472 0.81370 0.76727 0.46763 0.82116 0.84974 0.72928 -0.02537 0.02499 0.03697 1.17449 0.81391 0.75198 0.52873 0.74084 0.91786 0.87620 0.04030 0.12590 0.04559 1.17442 0.81406 0.75018 0.61599 0.76005 0.90361 0.92313 0.07691 0.12813 0.19014 1.17422 0.81402 0.71974 0.74512 0.89523 0.87300 0.92782 0.13959 0.11463 0.23497 1.17424 0.81405 0.72236 0.69767 0.87328 0.91980 0.89521 0.08249 0.25901 0.17174 1.17432 0.81410 0.73128 0.66548 0.81075 0.94550 0.88196 0.04807 0.22180 0.14264 1.17441 0.81390 0.75564 0.40310 0.84561 0.83228 0.89859 -0.03974 0.01803 -0.18906 1.17441 0.81398 0.75515 0.39994 0.89707 0.80751 0.87259 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0.81418 0.75404 0.53869 0.86843 0.83773 0.89609 0.18040 0.16280 0.01899 1.17442 0.81417 0.75461 0.53564 0.91985 0.80336 0.87930 0.09833 0.16895 0.09714 0.51921 0.27218 0.51408 0.26359 0.51499 0.25038 0.50892 0.24784 0.51044 0.27577 0.50893 0.26090 0.51043 0.25826 0.51230 0.27486 0.51437 0.24866 0.51873 0.27490 0.51233 0.29873 0.51809 0.27924 0.51277 0.29963 0.51555 0.24123 0.51686 0.25315 0.51534 0.24148 0.51264 0.22041 0.51232 0.27789 0.50914 0.26627 0.50940 0.28211 0.50891 0.26730 0.51170 0.25976 0.50948 0.28368 0.51626 0.25938 0.51640 0.26008 0.51633 0.25927 0.51643 0.26079 0.51608 0.25806 0.51614 0.25777 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 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 H H -0.306395 -0.275706 -0.114520 0.339903 -0.015803 -0.336621 -0.638343 -0.609851 -0.435907 0.487233 0.497274 -0.315884 -0.320650 -0.392325 -0.440249 -0.398932 -0.383951 -0.675910 -0.681870 -0.239898 -0.227245 -0.243138 -0.231530 -0.245780 -0.245776 0.208612 0.222331 0.234633 0.243248 0.213787 0.230178 0.231308 0.212835 0.236977 0.206369 0.188938 0.202670 0.187603 0.243219 0.229995 0.243174 0.266951 0.209790 0.224584 0.208487 0.223785 0.228539 0.206842 0.224360 0.223523 0.224405 0.222774 0.225860 0.226098 0.00000 6.63230265e-01 4.31629002e-01 2.98063258e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6858 1.0971 0.7576 2.1493 -138.3781 -147.8291 -147.7166 2.9569 3.2529 4.2407 6.2632 -3.1878 -3.0754 2.9569 3.2529 4.2407 -58.5608 -14.2453 -6.6159 29.2950 -25.3363 11.6929 -17.1378 -9.6417 -18.4852 -20.7428 -8558.1010 -4052.0812 -1231.3248 11.3202 -146.9149 -105.3391 265.0211 -134.1187 195.6234 -2175.6444 -1657.9507 -863.3503 150.1619 -51.9316 -66.1772 0 -1059.4898411 7.211E-9 1.562E-5 4.6565353,-2.3700786,-2.2864566,2.1983868,2.4184792,3.1528326 C01 [X(C22H29N1O2)] 0.6632303 0.431629 0.2980633 @ 0.000001323 -0.000043852 -0.000026284 -0.000013613 -0.000009528 0.000037139 0.000038140 -0.000014452 -0.000029093 0.000021122 0.000053023 -0.000012914 -0.000004534 -0.000031282 0.000008608 -0.000006302 0.000028498 -0.000001607 -0.000078297 0.000027102 -0.000034797 0.000037670 -0.000005495 0.000015615 -0.000046635 -0.000013078 -0.000001063 0.000043014 -0.000018817 0.000019137 0.000006131 -0.000006606 0.000020997 -0.000003283 0.000043371 0.000001457 0.000013315 -0.000003093 0.000005028 0.000002991 -0.000003118 -0.000020306 0.000004819 -0.000003556 -0.000001156 -0.000021581 0.000014271 -0.000029012 -0.000006405 0.000015066 -0.000003289 0.000003404 -0.000016144 0.000008192 -0.000027134 -0.000007466 -0.000016755 -0.000001273 0.000003875 -0.000005732 -0.000005017 0.000001346 0.000014300 0.000016155 -0.000016631 0.000010440 0.000003872 0.000002059 0.000016115 0.000001439 -0.000000844 -0.000002954 -0.000005797 -0.000004510 0.000007649 0.000011792 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0.000002686 -0.000006278 -0.000009201 -0.000001467 0.000003231 0.000008902 310.2408999999998 AuxInfo=1/0/N:18,19,12,13,24,25,20,22,21,23,14,16,15,17,7,8,9,6,10,11,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3/rA:54OONCCCCCCC3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1;s2s5;s4;s4;s3s5;s7;s8;s3;s3;s10;s11;s10;s11;s12;s13;s14;s15;s16;s17;s20s22;s21s23;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000052843 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C22H29NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.2408999999998 0 1 AuxInfo=1/0/N:18,19,12,13,24,25,20,22,21,23,14,16,15,17,7,8,9,6,10,11,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3/rA:54OONCCCCCCC3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1;s2s5;s4;s4;s3s5;s7;s8;s3;s3;s10;s11;s10;s11;s12;s13;s14;s15;s16;s17;s20s22;s21s23;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23481.inp" -scrdir="/scratch/" chk=000052843-Freq.chk nprocshared=8 mem=31GB #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 000052843 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 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 1 1 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 1.0078250 1.0078250 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 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 (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| 0.000308 0.000069 0.081665 0.023564 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.541693e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2220.4398940883 308 716 308 92 92 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 54 54 54 1.00e+00 60 F C22H29NO2 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 0 310.2408999999998 AuxInfo=1/0/N:18,19,12,13,24,25,20,22,21,23,14,16,15,17,7,8,9,6,10,11,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3/rA:54OONCCCCCCC3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1;s2s5;s4;s4;s3s5;s7;s8;s3;s3;s10;s11;s10;s11;s12;s13;s14;s15;s16;s17;s20s22;s21s23;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2804797 0.1386029 0.1074687 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= 21736 NPrTT= 109423 LenC2= 18654 LenP2D= 56984. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 9.91D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 288 290 291 292 293 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1059.06471531417 -1059.21083898500 -0.146123670831 -1059.47619443565 -0.265355450648 -1059.48125247539 -0.005058039742 -1059.48944483252 -0.008192357128 -1059.48977912000 -0.000334287486 -1059.48981143229 -0.000032312289 -1059.48981748924 -0.000006056943 -1059.48982312993 -0.000005640698 -1059.48982377602 -0.000000646084 -1059.48982374946 0.000000026555 -1059.48982398882 -0.000000239361 -1059.48982400109 -0.000000012266 -1059.48982400179 -0.000000000698 -1059.48982400187 -0.000000000080 -1059.48982400191 -0.000000000037 -1059.48982400 16 1.053932859768e+03 -6.906017333288e+03 2.572154755429e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1147297229. IVT= 308078 IEndB= 308078 NGot= 4160749568 MDV= 3028204000 LenX= 3028204000 LenY= 3028108695 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= 47586 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 4160748716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1147004902. 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= 47586 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.99D-14 1.00D-09 XBig12= 3.81D+02 6.07D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.99D-14 1.00D-09 XBig12= 9.01D+01 1.41D+00. 162 vectors produced by pass 2 Test12= 1.99D-14 1.00D-09 XBig12= 3.23D-01 5.37D-02. 162 vectors produced by pass 3 Test12= 1.99D-14 1.00D-09 XBig12= 7.61D-05 4.82D-04. 84 vectors produced by pass 4 Test12= 1.99D-14 1.00D-09 XBig12= 1.78D-08 9.34D-06. 4 vectors produced by pass 5 Test12= 1.99D-14 1.00D-09 XBig12= 1.85D-12 8.88D-08. 3 vectors produced by pass 6 Test12= 1.99D-14 1.00D-09 XBig12= 9.53D-16 1.99D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 739 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.486 15.272 214.827 0.198 15.097 216.852 463.224 30.369 337.908 -5.967 53.038 449.170 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5661.100S 2017-05-18T06:08:36.000+02:00 -18.76559 -18.76326 -13.98865 -10.00136 -9.95139 -9.93743 -9.92043 -9.91888 -9.91802 -9.91037 -9.90881 -9.90203 -9.90175 -9.90174 -9.90131 -9.90097 -9.90064 -9.89965 -9.89788 -9.89739 -9.89733 -9.89494 -9.89461 -9.88393 -9.87978 -0.97691 -0.89061 -0.83570 -0.77413 -0.77118 -0.73467 -0.69353 -0.69163 -0.68602 -0.66768 -0.66751 -0.65976 -0.63245 -0.61463 -0.60022 -0.55946 -0.54938 -0.53964 -0.53806 -0.53699 -0.52132 -0.50444 -0.49803 -0.45966 -0.45528 -0.45268 -0.43374 -0.42023 -0.41674 -0.40878 -0.40474 -0.40301 -0.39905 -0.39503 -0.38753 -0.38322 -0.37869 -0.37465 -0.36703 -0.36653 -0.36022 -0.35114 -0.34464 -0.34035 -0.33780 -0.32975 -0.32846 -0.32522 -0.31713 -0.31117 -0.30962 -0.30669 -0.29606 -0.29474 -0.29381 -0.29122 -0.29023 -0.28808 -0.28282 -0.27045 -0.22309 -0.22086 -0.21853 -0.21813 -0.21192 -0.19787 -0.16288 -0.03639 -0.03288 -0.03221 -0.03017 0.04644 0.06037 0.07473 0.08394 0.08694 0.09417 0.09497 0.09756 0.10444 0.10720 0.11267 0.11610 0.11819 0.12170 0.12662 0.12955 0.13353 0.13632 0.13769 0.14039 0.14216 0.14237 0.15115 0.15335 0.15769 0.15928 0.16256 0.16664 0.16881 0.17131 0.17344 0.17410 0.17752 0.18539 0.18654 0.19189 0.19854 0.19925 0.20059 0.20552 0.20833 0.21535 0.21897 0.22634 0.23408 0.23763 0.23920 0.24351 0.25063 0.26083 0.26387 0.27467 0.27596 0.28023 0.28483 0.29258 0.29467 0.29688 0.30192 0.30623 0.31267 0.31576 0.31802 0.32270 0.33071 0.33381 0.33920 0.34447 0.35157 0.35314 0.35945 0.36487 0.36945 0.37235 0.37385 0.37563 0.37848 0.38271 0.38653 0.38938 0.39724 0.40361 0.40612 0.40885 0.41413 0.42197 0.42405 0.42860 0.43329 0.43783 0.44020 0.44419 0.45186 0.45575 0.45995 0.46984 0.47199 0.47754 0.49014 0.49735 0.50169 0.50524 0.52072 0.52666 0.54953 0.55462 0.55539 0.57030 0.58393 0.59366 0.61133 0.61824 0.62167 0.62479 0.63878 0.64351 0.65362 0.66536 0.68114 0.68869 0.69744 0.72018 0.74178 0.75457 0.76309 0.76527 0.81132 0.82302 0.83435 0.84701 0.86444 0.87321 0.90140 0.91005 0.91281 0.91730 0.92309 0.92705 0.93586 0.94878 0.95567 0.96155 0.96921 0.98071 0.99290 1.00274 1.01333 1.01897 1.03128 1.05059 1.05722 1.06083 1.06692 1.07188 1.07974 1.09428 1.09725 1.10000 1.11066 1.12641 1.14162 1.14613 1.15806 1.17098 1.17922 1.18506 1.18958 1.20555 1.21815 1.22057 1.24063 1.26124 1.28279 1.29510 1.31019 1.33274 1.35489 1.36768 1.38099 1.41062 1.44410 1.46826 1.50290 1.51961 1.53973 1.79021 1.84752 22.30434 22.36856 22.47706 22.51137 22.52476 22.55658 22.56057 22.56181 22.56309 22.57934 22.61009 22.63627 22.64751 22.64956 22.65098 22.66750 22.68103 22.68819 22.70022 22.71497 22.78382 22.78860 31.54421 41.57145 41.60185 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 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 H H -0.306462 -0.275722 -0.114278 0.340119 -0.015509 -0.336755 -0.638504 -0.609833 -0.436418 0.487324 0.497224 -0.315928 -0.320813 -0.392400 -0.440135 -0.398942 -0.384073 -0.675928 -0.681781 -0.239860 -0.227258 -0.243134 -0.231543 -0.245862 -0.245773 0.208566 0.222355 0.234602 0.243312 0.213784 0.230158 0.231276 0.212903 0.237161 0.206374 0.188944 0.202710 0.187590 0.243214 0.229978 0.243217 0.267032 0.209792 0.224614 0.208489 0.223776 0.228512 0.206841 0.224349 0.223529 0.224413 0.222772 0.225894 0.226086 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 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 -0.306462 -0.275722 -0.114278 0.340119 0.193057 0.120202 -0.181407 -0.148399 0.013647 0.487324 0.497224 0.079391 0.069487 -0.149186 -0.210158 -0.155725 -0.117041 -0.033033 -0.022652 -0.015511 -0.003729 -0.018721 -0.008771 -0.019969 -0.019687 0.00000 6.89667357e-01 -3.63653569e-01 -3.27650157e-01 2.92485577e+02 1.52722596e+01 2.14826996e+02 1.97669488e-01 1.50973141e+01 2.16852406e+02 -8.3339 -0.0006 -0.0003 -0.0001 0.8353 5.1569 18.0879 21.5389 29.2879 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.6301 21.4907 29.1919 34.9182 38.9804 41.4032 57.0178 59.7432 82.3403 82.8698 88.2062 140.3550 145.6371 164.6396 192.5504 203.8181 224.0423 239.7779 259.0743 280.2895 285.1354 302.0922 330.9714 351.4086 359.1992 378.1750 403.9814 404.2126 443.6641 447.8424 451.1746 468.4723 499.6573 524.7320 580.0065 616.5781 617.1008 618.7653 634.3596 649.0700 702.1285 705.7711 723.6473 741.0335 761.1924 776.2428 781.9037 796.4021 801.3227 817.9901 834.9174 851.9721 852.9053 857.3912 889.4068 893.4008 916.9605 924.8911 927.6555 968.0189 972.7319 977.1635 978.8493 989.4503 990.0296 990.5308 991.6199 995.6505 1011.8706 1027.0182 1027.9711 1060.9398 1068.5565 1073.3173 1075.3450 1082.9755 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