Gaussian 09 GINC-KIMIK2072 CBGUSER 000287051 EM64L-G09RevD.01 15-Apr-2018 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 318.2281999999998 0 1 AuxInfo=1/0/N:24,25,11,12,22,23,20,19,16,14,17,15,10,18,13,21,9,8,7,5,4,3,6,2,1/E:(1,2)(3,4)(5,6)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,21.2,22.2,25.1/rA:52O1NN2N2NNNNCC3CCC3C3C3C3CC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s3;s2;s9;s9;s2s4s7;s10;s14;s10;s5s15;s3s4s8;s15;s16s19;s1s5s6;s6;s6;s22;s23;s11;s11;s11;s12;s12;s12;s14;s16;s17;s17;s19;s20;s5;s7;s7;s22;s22;s23;s23;s8;s8;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14124.inp" -scrdir="/scratch/" chk=000287051.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 000287051 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 16 14 14 14 14 14 14 14 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 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 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 2 2 2 2 2 2 2 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 (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 1 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 14 14 15 15 16 16 17 17 19 19 20 22 22 22 23 23 23 24 24 24 25 25 25 21 9 10 13 9 18 13 18 17 21 38 21 22 23 13 39 40 18 45 46 11 12 14 16 26 27 28 29 30 31 15 32 17 19 20 33 34 35 20 36 37 24 41 42 25 43 44 47 48 49 50 51 52 1.2289 1.5575 1.4419 1.4083 1.4689 1.3206 1.3401 1.4293 1.4879 1.4295 1.0224 1.4059 1.491 1.4861 1.41 1.0174 1.0116 1.4056 1.0115 1.0115 1.5349 1.5332 1.4022 1.4084 1.0981 1.0951 1.1042 1.1004 1.0939 1.0967 1.3989 1.1032 1.5123 1.4003 1.395 1.0905 1.1203 1.1132 1.3996 1.0872 1.0902 1.5267 1.1186 1.1117 1.5289 1.1137 1.1143 1.0998 1.0943 1.0962 1.0957 1.0984 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 9 13 17 17 21 21 21 22 13 13 39 18 18 45 2 2 2 3 3 11 2 2 14 9 9 9 26 26 27 9 9 9 29 29 30 2 2 4 10 10 15 14 14 17 10 10 20 5 5 5 15 15 34 3 3 4 15 15 20 16 16 19 1 1 5 6 6 6 24 24 41 6 6 6 25 25 43 22 22 22 47 47 48 23 23 23 50 50 51 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 10 13 13 18 18 21 38 38 22 23 23 39 40 40 45 46 46 3 11 12 11 12 12 14 16 16 26 27 28 27 28 28 29 30 31 30 31 31 4 7 7 15 32 32 17 19 19 20 33 33 15 34 35 34 35 35 4 8 8 20 36 36 19 37 37 5 6 6 24 41 42 41 42 42 25 43 44 43 44 44 47 48 49 48 49 49 50 51 52 51 52 52 119.3303 118.7336 121.5251 121.1717 116.3077 116.3176 113.0281 117.162 117.2976 123.0513 117.2477 115.2066 117.7739 113.7881 116.2365 116.3398 114.7083 111.6956 107.2929 108.4214 109.0147 108.0603 112.4012 119.0142 120.7828 120.1986 109.9963 112.1107 112.6233 106.9348 107.3709 107.5273 109.4897 112.5501 111.7811 107.8187 106.419 108.5244 123.6316 119.0354 117.3235 119.8887 120.3611 119.7381 118.7041 120.1257 121.1659 119.263 120.2825 120.4542 112.2926 108.6836 107.284 110.055 111.844 106.447 125.5334 120.2967 114.1243 119.6847 120.4939 119.8214 120.8186 119.4991 119.6801 121.4961 121.0754 117.4273 112.6904 107.9495 107.9314 109.7547 111.0509 107.2648 110.7344 110.6024 109.2012 110.7572 109.7392 105.6725 110.9502 112.589 110.9287 107.3668 107.0686 107.6904 112.5046 111.3584 111.0441 106.4682 107.6813 107.519 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 13 13 13 9 9 13 13 9 9 10 10 18 18 18 9 9 18 18 13 13 21 21 21 38 38 38 17 17 38 38 22 22 23 23 21 21 21 23 23 23 21 21 21 22 22 22 39 39 40 40 45 45 46 46 2 2 2 3 3 3 12 12 12 2 2 2 3 3 3 11 11 11 2 2 16 16 2 2 14 14 10 10 32 32 14 14 14 19 19 19 14 14 17 17 10 10 33 33 15 15 36 36 6 6 6 41 41 41 42 42 42 6 6 6 43 43 43 44 44 44 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 9 9 9 9 9 9 10 10 10 10 13 13 13 13 9 9 9 18 18 13 13 18 18 17 17 17 17 17 17 21 21 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 13 13 13 13 18 18 18 18 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 3 11 12 3 11 12 14 16 14 16 4 7 4 7 2 11 12 4 8 2 7 3 8 15 34 35 15 34 35 1 6 1 6 1 5 1 5 24 41 42 24 41 42 25 43 44 25 43 44 2 4 2 4 3 4 3 4 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 15 32 15 32 20 33 20 33 17 19 17 19 5 34 35 5 34 35 20 36 20 36 19 37 19 37 16 37 16 37 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 52 156.0833 -84.5027 37.124 -16.6725 102.7414 -135.6319 56.7743 -122.4645 -130.6788 50.0824 6.3823 -174.772 -166.2078 12.638 12.9278 -105.4636 132.1012 1.4497 -175.9463 8.4787 -170.3853 -13.2805 164.256 78.9366 -43.0607 -157.7839 -60.8487 177.1539 62.4307 12.7229 -167.664 150.8212 -29.5657 6.7553 -172.8595 168.6501 -10.9647 86.2582 -35.11 -150.7508 -76.7049 161.9269 46.2861 90.3294 -32.8424 -148.7241 -107.7674 129.0608 13.1791 170.2273 -10.8545 31.4846 -149.5971 -22.1544 160.1673 -161.973 20.3487 -175.1874 -56.344 65.0872 -54.0689 64.7746 -173.7942 65.7146 -175.442 -54.0108 169.9432 -70.1602 52.2775 48.7153 168.612 -68.9503 -71.621 48.2756 170.7133 -177.8814 0.8507 1.362 -179.9059 179.0639 -0.7303 -0.1659 -179.9602 177.6706 -1.5835 -1.0694 179.6765 -76.3419 44.8719 162.9749 102.9041 -135.8821 -17.7791 0.6095 -179.3566 -178.6259 1.408 -0.8179 179.7319 178.9761 -0.4741 0.6003 -179.9504 -179.4333 0.0159 -60.7316 59.6302 -179.6076 59.6047 179.9666 -59.2712 178.0371 -61.6011 59.1611 -61.4178 58.0212 177.8081 61.6644 -178.8966 -59.1096 177.9549 -62.6061 57.1809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 278 312 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 52 52 52 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= 20910 NPrTT= 105717 LenC2= 18106 LenP2D= 55538. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 5.87D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 278 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00207 0.00313 0.00381 0.00383 0.00414 0.00467 0.00493 0.00547 0.00702 0.00790 0.00857 0.00950 0.01194 0.01281 0.01321 0.01404 0.01525 0.01579 0.01637 0.01653 0.01802 0.01895 0.01946 0.02035 0.02070 0.02090 0.02103 0.02109 0.02127 0.02157 0.03423 0.03964 0.04100 0.04611 0.04826 0.05341 0.05354 0.05401 0.05431 0.05457 0.05524 0.05537 0.05628 0.05701 0.05761 0.05958 0.06057 0.06407 0.06780 0.08449 0.09437 0.09587 0.10023 0.12811 0.12982 0.13363 0.14540 0.15231 0.15579 0.15737 0.15929 0.15980 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16007 0.16018 0.16020 0.16044 0.16095 0.16154 0.16199 0.17769 0.21822 0.21978 0.22013 0.22077 0.22648 0.23468 0.23635 0.23880 0.24299 0.24910 0.24919 0.24977 0.25139 0.25258 0.25437 0.26144 0.26700 0.28276 0.29045 0.29596 0.29688 0.29988 0.31436 0.31636 0.31685 0.32087 0.32203 0.32255 0.32295 0.32444 0.33262 0.33318 0.33445 0.33669 0.33717 0.33864 0.33902 0.34056 0.34104 0.34128 0.34177 0.34241 0.34278 0.34357 0.34440 0.34527 0.34764 0.34802 0.35133 0.36239 0.39406 0.39903 0.40437 0.41412 0.41825 0.43243 0.44008 0.44371 0.44644 0.44819 0.45167 0.45516 0.45567 0.45714 0.45752 0.45859 0.46972 0.48006 0.55539 0.59769 0.84243 RFO step: Lambda=-1.53695776D-07. 1 2 0.00084742 0.00000067 0.00000023 0.00000015 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 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 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 2.41598 2.92570 2.71965 2.63338 2.78925 2.50796 2.52950 2.67135 2.78709 2.65117 1.92671 2.63713 2.79899 2.78973 2.60958 1.92129 1.92065 2.61717 1.91886 1.91827 2.93747 2.91154 2.67420 2.68992 2.08658 2.08739 2.08841 2.08288 2.08435 2.08482 2.67986 2.06910 2.88825 2.67459 2.66346 2.06959 2.08659 2.09005 2.67635 2.07323 2.07083 2.91709 2.08381 2.09265 2.92653 2.09308 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2.78971 2.60960 1.92131 1.92074 2.61712 1.91889 1.91830 2.93765 2.91151 2.67430 2.68994 2.08660 2.08744 2.08839 2.08291 2.08431 2.08485 2.67992 2.06907 2.88829 2.67459 2.66350 2.06959 2.08653 2.09007 2.67638 2.07325 2.07085 2.91713 2.08376 2.09266 2.92654 2.09307 2.08941 2.08471 2.09039 2.08971 2.08902 2.08709 2.08955 2.14270 2.02056 2.11941 2.03175 2.00257 2.09632 2.04680 2.09966 2.05718 2.16295 2.06272 2.03621 2.12794 2.11067 2.08033 2.07470 2.12715 1.92095 1.90155 1.91544 1.90667 1.87598 1.94321 2.11409 2.08618 2.08286 1.89701 1.92420 1.95775 1.88629 1.89617 1.90091 1.87002 1.96610 1.92559 1.90403 1.88564 1.91033 2.16112 2.06375 2.05831 2.10815 2.10124 2.07379 2.08081 2.08333 2.11903 2.09442 2.07943 2.10931 1.97510 1.84751 1.90001 1.92289 1.92410 1.89112 2.21924 2.09179 1.97198 2.09656 2.09195 2.09467 2.10048 2.08829 2.09424 2.11714 2.13227 2.03374 1.97096 1.87490 1.88660 1.91079 1.93063 1.88737 1.98459 1.91379 1.87718 1.93229 1.90364 1.84636 1.91862 1.94882 1.92603 1.89428 1.89108 1.88359 1.95336 1.92874 1.93071 1.87357 1.88761 1.88751 2.52393 -1.66903 0.46275 -0.65160 1.43863 -2.71278 1.04680 -2.08386 -2.05898 1.09355 0.30021 -2.84714 -2.87482 0.26101 0.57465 -1.51248 2.66002 -0.15318 3.00995 0.15383 -2.98202 -0.25103 2.87028 1.66327 -0.44441 -2.47407 -1.17782 2.99769 0.96803 0.03728 -3.11289 2.86922 -0.28095 -0.04961 3.10063 3.06349 -0.06945 1.63765 -0.47095 -2.50381 -1.47713 2.69746 0.66460 1.51821 -0.65543 -2.65527 -1.65195 2.45759 0.45775 -3.09379 0.04238 0.18533 -2.96168 -0.03834 3.12189 3.05591 -0.06704 -3.05931 -0.99477 1.12687 -0.96025 1.10430 -3.05725 1.10897 -3.10967 -0.98803 3.01839 -1.17082 0.96975 0.92951 3.02348 -1.11914 -1.15803 0.93595 3.07651 -3.10401 0.04252 0.02667 -3.10998 3.13238 -0.00024 0.00152 -3.13110 3.09973 -0.03454 -0.04672 3.10219 -1.11695 0.94743 3.03378 2.01717 -2.20164 -0.11528 0.01425 -3.12979 -3.11986 0.01929 -0.02158 3.13999 3.11089 -0.01072 0.01365 3.13519 -3.12550 -0.00396 -1.08381 1.01960 3.11454 1.00423 3.10764 -1.08061 3.08240 -1.09737 0.99757 -1.07067 1.01643 3.10627 1.09298 -3.10310 -1.01326 3.11771 -1.07838 1.01146 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000017 0.003488 0.000847 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.349175e-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 1 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 14 14 15 15 16 16 17 17 19 19 20 22 22 22 23 23 23 24 24 24 25 25 25 21 9 10 13 9 18 13 18 17 21 38 21 22 23 13 39 40 18 45 46 11 12 14 16 26 27 28 29 30 31 15 32 17 19 20 33 34 35 20 36 37 24 41 42 25 43 44 47 48 49 50 51 52 1.2785 1.5482 1.4392 1.3935 1.476 1.3272 1.3386 1.4136 1.4749 1.4029 1.0196 1.3955 1.4812 1.4763 1.3809 1.0167 1.0164 1.3849 1.0154 1.0151 1.5544 1.5407 1.4151 1.4234 1.1042 1.1046 1.1051 1.1022 1.103 1.1032 1.4181 1.0949 1.5284 1.4153 1.4094 1.0952 1.1042 1.106 1.4163 1.0971 1.0958 1.5437 1.1027 1.1074 1.5487 1.1076 1.1057 1.1032 1.1062 1.1058 1.1054 1.1044 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 10 9 13 17 17 21 21 21 22 13 13 39 18 18 45 2 2 2 3 3 11 2 2 14 9 9 9 26 26 27 9 9 9 29 29 30 2 2 4 10 10 15 14 14 17 10 10 20 5 5 5 15 15 34 3 3 4 15 15 20 16 16 19 1 1 5 6 6 6 24 24 41 6 6 6 25 25 43 22 22 22 47 47 48 23 23 23 50 50 51 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 10 13 13 18 18 21 38 38 22 23 23 39 40 40 45 46 46 3 11 12 11 12 12 14 16 16 26 27 28 27 28 28 29 30 31 30 31 31 4 7 7 15 32 32 17 19 19 20 33 33 15 34 35 34 35 35 4 8 8 20 36 36 19 37 37 5 6 6 24 41 42 41 42 42 25 43 44 43 44 44 47 48 49 48 49 49 50 51 52 51 52 52 122.755 115.7794 121.4367 116.4124 114.7447 120.1031 117.2693 120.2818 117.87 123.9192 118.1905 116.6641 121.928 120.9324 119.1997 118.8732 121.8675 110.0674 108.9514 109.7352 109.2386 107.4943 111.3408 121.1272 119.5293 119.3405 108.6892 110.2564 112.1655 108.0745 108.6416 108.9154 107.1553 112.6422 110.3242 109.0916 108.0418 109.453 123.8184 118.244 117.9367 120.7872 120.3932 118.819 119.2287 119.3653 121.4046 120.0018 119.139 120.8572 113.1694 105.8621 108.8487 110.1758 110.2394 108.3563 127.1569 119.8427 112.9902 120.1258 119.8566 120.0175 120.346 119.6502 119.9937 121.3143 122.1739 116.5102 112.9263 107.4298 108.0915 109.4793 110.6147 108.1395 113.7063 109.6477 107.5503 110.7124 109.0712 105.7995 109.9302 111.6606 110.3516 108.5345 108.3515 107.9205 111.9218 110.5116 110.6226 107.3451 108.1485 108.146 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 10 10 10 13 13 13 9 9 13 13 9 9 10 10 18 18 18 9 9 18 18 13 13 21 21 21 38 38 38 17 17 38 38 22 22 23 23 21 21 21 23 23 23 21 21 21 22 22 22 39 39 40 40 45 45 46 46 2 2 2 3 3 3 12 12 12 2 2 2 3 3 3 11 11 11 2 2 16 16 2 2 14 14 10 10 32 32 14 14 14 19 19 19 14 14 17 17 10 10 33 33 15 15 36 36 6 6 6 41 41 41 42 42 42 6 6 6 43 43 43 44 44 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 9 9 9 9 9 9 10 10 10 10 13 13 13 13 9 9 9 18 18 13 13 18 18 17 17 17 17 17 17 21 21 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 13 13 13 13 18 18 18 18 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 3 11 12 3 11 12 14 16 14 16 4 7 4 7 2 11 12 4 8 2 7 3 8 15 34 35 15 34 35 1 6 1 6 1 5 1 5 24 41 42 24 41 42 25 43 44 25 43 44 2 4 2 4 3 4 3 4 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 15 32 15 32 20 33 20 33 17 19 17 19 5 34 35 5 34 35 20 36 20 36 19 37 19 37 16 37 16 37 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 144.6241 -95.6175 26.5209 -37.3083 82.45 -155.4116 59.9933 -119.3703 -117.9672 62.6693 17.2013 -163.15 -164.7035 14.9452 32.8968 -86.687 152.3737 -8.7742 172.4716 8.7894 -170.8603 -14.358 164.4681 95.2749 -25.4966 -141.7883 -67.3911 171.8375 55.5457 2.1618 -178.2911 164.3029 -16.15 -2.7926 177.6645 175.5372 -4.0058 93.8108 -27.005 -143.4827 -84.6167 154.5675 38.0898 87.0638 -37.4719 -152.0625 -94.6115 140.8528 26.2623 -177.249 2.4206 10.5972 -169.7332 -2.1787 178.8999 175.0663 -3.8551 -175.2762 -56.985 64.5797 -55.0055 63.2857 -175.1496 63.5613 -178.1476 -56.5828 172.9537 -67.0687 55.5673 53.265 173.2425 -64.1215 -66.3429 53.6347 176.2707 -177.8346 2.4462 1.5301 -178.1891 179.4682 -0.0241 0.0932 -179.3991 177.5857 -1.9863 -2.6908 177.7372 -64.011 54.2829 173.8256 115.552 -126.1542 -6.6114 0.8214 -179.3268 -178.741 1.1108 -1.2448 179.9085 178.2387 -0.608 0.7848 179.6276 -179.0667 -0.224 -62.0988 58.4199 178.4488 57.5431 178.0618 -61.9093 176.6133 -62.868 57.1609 -61.3344 58.248 177.9888 62.6265 -177.7911 -58.0503 178.6482 -61.7694 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 318.2281999999998 AuxInfo=1/0/N:24,25,11,12,22,23,20,19,16,14,17,15,10,18,13,21,9,8,7,5,4,3,6,2,1/E:(1,2)(3,4)(5,6)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,21.2,22.2,25.1/rA:52O1NN2N2NNNNCC3CCC3C3C3C3CC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s3;s2;s9;s9;s2s4s7;s10;s14;s10;s5s15;s3s4s8;s15;s16s19;s1s5s6;s6;s6;s22;s23;s11;s11;s11;s12;s12;s12;s14;s16;s17;s17;s19;s20;s5;s7;s7;s22;s22;s23;s23;s8;s8;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3290277 0.1398333 0.1127909 -13.98526 -13.96046 -13.94458 -10.01444 -10.00307 -9.97220 -9.96525 -9.94368 -9.94264 -9.93418 -9.93030 -9.91110 -9.90586 -9.90319 -9.90240 -9.89672 -9.89353 -9.88245 -9.86560 -9.85914 -0.97278 -0.91117 -0.85394 -0.85149 -0.83357 -0.82796 -0.78927 -0.76913 -0.76401 -0.70512 -0.69954 -0.68022 -0.67348 -0.66860 -0.62211 -0.60917 -0.58383 -0.58299 -0.57031 -0.55173 -0.54305 -0.53644 -0.51479 -0.49630 -0.47980 -0.47703 -0.47251 -0.44748 -0.44295 -0.43492 -0.42912 -0.42061 -0.41366 -0.40503 -0.39617 -0.39270 -0.39071 -0.38743 -0.38404 -0.37690 -0.37478 -0.36122 -0.34883 -0.34553 -0.34400 -0.33872 -0.33793 -0.33638 -0.32569 -0.32078 -0.31954 -0.31573 -0.31236 -0.30453 -0.30369 -0.29893 -0.29491 -0.29023 -0.24527 -0.23331 -0.23089 -0.22068 -0.20661 -0.20171 -0.19534 -0.18760 -0.17073 -0.15658 -0.04610 -0.04032 -0.01205 0.00605 0.05040 0.06327 0.07184 0.07790 0.08200 0.08557 0.09329 0.09421 0.09577 0.09891 0.10696 0.10850 0.11251 0.12124 0.12434 0.12976 0.13107 0.13452 0.13936 0.14153 0.14621 0.14945 0.15387 0.15714 0.16061 0.16491 0.16758 0.17135 0.17819 0.17985 0.18433 0.18557 0.19434 0.19711 0.19863 0.20331 0.20552 0.21022 0.21383 0.21556 0.22613 0.23004 0.23446 0.24247 0.24718 0.25083 0.25620 0.25936 0.26290 0.26841 0.27720 0.28203 0.28983 0.29409 0.30061 0.30503 0.31102 0.31308 0.31764 0.32252 0.32696 0.34246 0.34456 0.35479 0.35696 0.35860 0.36290 0.36617 0.36950 0.37498 0.38568 0.39046 0.39282 0.39886 0.40258 0.40620 0.41592 0.41836 0.42037 0.42908 0.43215 0.43358 0.43583 0.43973 0.44321 0.45668 0.45885 0.46009 0.47324 0.47767 0.48876 0.49805 0.50426 0.50828 0.52004 0.52568 0.53590 0.54797 0.55115 0.56654 0.57190 0.57972 0.58735 0.58980 0.61423 0.61984 0.64038 0.64548 0.65094 0.65916 0.67904 0.68460 0.69738 0.70348 0.70458 0.72572 0.72773 0.73121 0.75953 0.76958 0.77888 0.81200 0.81681 0.82430 0.83530 0.84983 0.86750 0.87238 0.88512 0.89527 0.89955 0.91458 0.92654 0.93033 0.93686 0.94108 0.95953 0.96334 0.96978 0.97276 0.97778 0.98989 1.00568 1.01286 1.03016 1.04134 1.04719 1.05776 1.06039 1.07348 1.08360 1.09844 1.10007 1.10854 1.11626 1.12231 1.13646 1.13990 1.15391 1.16793 1.17831 1.19291 1.19984 1.20399 1.21964 1.25432 1.27925 1.30886 1.31957 1.36561 1.37595 1.39497 1.40801 1.42021 1.44472 1.49517 1.50505 1.52017 1.53550 1.56538 1.57702 1.78748 22.32493 22.40262 22.42713 22.47119 22.49917 22.53169 22.55217 22.57023 22.59286 22.62143 22.63378 22.64986 22.66599 22.67757 22.70024 22.73350 22.81959 31.46870 31.49013 31.50688 31.54083 31.57219 31.58267 31.59615 41.60161 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 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0.05627 -0.10233 0.01985 0.04479 0.08102 0.12315 -0.23113 -0.01797 -0.03389 -0.00605 -0.00248 -0.07388 0.04926 -0.00445 0.01618 -0.00492 -0.09606 -0.06953 0.05324 0.01830 -0.02319 -0.00659 -0.00781 -0.00446 0.00061 -0.00050 0.00117 0.00011 0.00083 0.00086 0.00259 -0.02695 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 1 -3.6334 -2.3702 0.7349 4.4000 -134.9174 -135.6489 -150.3443 -1.0297 -18.0735 2.2652 5.3862 4.6546 -10.0408 -1.0297 -18.0735 2.2652 14.6844 1.7867 -42.0940 32.6696 30.0476 -5.1463 15.7716 -15.0628 -6.2610 3.1946 -8045.5093 -3085.2838 -1142.9549 122.6237 -170.7660 114.9798 -159.0156 92.2311 -120.7341 -1660.2301 -1599.6928 -748.4062 22.6419 64.5983 -64.8112 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.2281999999998 AuxInfo=1/0/N:24,25,11,12,22,23,20,19,16,14,17,15,10,18,13,21,9,8,7,5,4,3,6,2,1/E:(1,2)(3,4)(5,6)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,21.2,22.2,25.1/rA:52O1NN2N2NNNNCC3CCC3C3C3C3CC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s3;s2;s9;s9;s2s4s7;s10;s14;s10;s5s15;s3s4s8;s15;s16s19;s1s5s6;s6;s6;s22;s23;s11;s11;s11;s12;s12;s12;s14;s16;s17;s17;s19;s20;s5;s7;s7;s22;s22;s23;s23;s8;s8;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3238191 0.1282227 0.1074499 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= 295 296 296 296 296 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 20910 NPrTT= 105717 LenC2= 17887 LenP2D= 54574. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 6.38D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 293 293 293 294 294 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1120.45392256834 -1120.42400239512 0.029920173221 -1120.83395881061 -0.409956415492 -1120.91005644182 -0.076097631207 -1121.03627617648 -0.126219734663 -1121.04034246249 -0.004066286006 -1121.04101231243 -0.000669849943 -1121.04129948411 -0.000287171686 -1121.04131769089 -0.000018206778 -1121.04168747430 -0.000369783408 -1121.04169445198 -0.000006977683 -1121.04169121142 0.000003240566 -1121.04169545525 -0.000004243831 -1121.04169558192 -0.000000126670 -1121.04169558652 -0.000000004597 -1121.04169558682 -0.000000000306 -1121.04169558681 0.000000000013 -1121.04169558685 -0.000000000040 -1121.04169559 18 1.115951746437e+03 -7.243591716009e+03 2.690716263278e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299550 IEndB= 299550 NGot= 402653184 MDV= 402462995 LenX= 402462995 LenY= 402370138 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.42948644e+00 -9.32525707e-01 2.89150425e-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 8 7 7 7 7 7 7 7 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 0.031647865 0.025922767 -0.047638207 0.015209901 -0.010377547 0.001019859 0.004988912 0.004411061 0.005659920 0.003301459 0.001642811 0.005233276 0.004289206 0.010811059 0.000630591 -0.009550948 -0.001833617 -0.003522416 -0.007021152 0.014845759 -0.000329527 -0.009226777 -0.003305563 -0.011577985 0.011084640 -0.000983163 -0.007306432 0.010643976 0.012747522 -0.003954800 -0.010751628 0.005227615 -0.003392949 -0.004401734 0.003195471 0.006852198 -0.000707261 0.004973500 0.003292051 0.000681393 0.010156501 -0.005912857 -0.011043105 -0.001739049 -0.006433357 0.007344849 0.000573348 0.004382541 -0.009742138 -0.002944919 -0.014270721 -0.005235843 -0.010770846 -0.002815872 -0.002660888 -0.005498949 0.001061343 0.003513793 -0.010552266 0.005368369 -0.033687103 -0.023504660 0.043455736 0.014189081 -0.002007952 0.003415862 -0.000344372 0.000651181 -0.004867788 -0.001495990 0.001052157 -0.007456568 -0.001438045 0.000067169 0.007415577 -0.000366001 0.003949368 0.003596631 0.006623759 -0.000666057 -0.003224544 0.001357410 0.005478519 0.002443539 0.000993390 0.003537475 -0.002417525 -0.005093686 -0.002964058 -0.002089742 0.004402220 -0.003199325 0.000967127 0.001929516 -0.012664570 0.001764177 0.002379304 0.000823763 0.000427326 -0.003054542 -0.001337886 0.011297165 0.003014027 0.003245060 0.002345816 -0.004497461 -0.004790645 -0.000520192 0.001405668 -0.003200411 0.002018312 -0.004120582 0.000279119 0.001453109 0.005836827 0.004166155 0.004741165 -0.009191101 -0.007387593 -0.000491823 -0.008387965 -0.003754034 0.003772812 -0.000279328 -0.001946672 -0.002327726 0.003273985 0.002478814 0.000068719 0.005473153 -0.002328656 -0.002240131 -0.005276867 0.005279484 0.007757165 0.007221799 -0.006598103 -0.003522598 0.002020291 -0.002011634 -0.002132218 -0.006378144 -0.001703606 0.004336465 0.000627222 0.006478572 0.000731643 0.003749191 -0.004990577 -0.001971522 0.001479072 0.003982872 0.000557850 -0.004729251 -0.002914766 0.004351157 0.047638207 0.008878727 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1121.06298048716 -1121.06300203160 -0.000021544447 -1121.06329414167 -0.000292110063 -1121.06329193253 0.000002209139 -1121.06329939150 -0.000007458972 -1121.06330101829 -0.000001626786 -1121.06330173148 -0.000000713192 -1121.06330175423 -0.000000022756 -1121.06330175463 -0.000000000401 -1121.06330175485 -0.000000000212 -1121.06330175482 0.000000000030 -1121.06330175 11 1.115537265667e+03 -7.170509230519e+03 2.654391380360e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299550 IEndB= 299550 NGot= 402653184 MDV= 402462995 LenX= 402462995 LenY= 402370138 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. (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 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 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 -18.716428 -14.021965 -14.020651 -14.018404 -14.009729 -13.982954 -13.957891 -13.938538 -10.013493 -10.000470 -9.966798 -9.961731 -9.949146 -9.946919 -9.936323 -9.927837 -9.919028 -9.913472 -9.910985 -9.910119 -9.903858 -9.901505 -9.883747 -9.868043 -9.865410 -0.946440 -0.916965 -0.852226 -0.851951 -0.834125 -0.827194 -0.785908 -0.767784 -0.760392 -0.704097 -0.699733 -0.679036 -0.672403 -0.666768 -0.625833 -0.606364 -0.587738 -0.582824 -0.571057 -0.553566 -0.543421 -0.538661 -0.522306 -0.500199 -0.482759 -0.480088 -0.474007 -0.453279 -0.445727 -0.439403 -0.430224 -0.420849 -0.411048 -0.405642 -0.396254 -0.393684 -0.389777 -0.386007 -0.382611 -0.376084 -0.375129 -0.359709 -0.350838 -0.343842 -0.340843 -0.337167 -0.335655 -0.332116 -0.325639 -0.323045 -0.320566 -0.315473 -0.314525 -0.308124 -0.304855 -0.299905 -0.297891 -0.291667 -0.244969 -0.232552 -0.231712 -0.210909 -0.202805 -0.199811 -0.193876 -0.186497 -0.166559 -0.156908 -0.049883 -0.046900 -0.007703 0.011103 0.045875 0.066977 0.070315 0.071740 0.080729 0.082629 0.092248 0.093564 0.097804 0.098028 0.104992 0.108813 0.110950 0.117617 0.120359 0.129125 0.131262 0.132947 0.138484 0.139370 0.146326 0.147221 0.149504 0.153356 0.155942 0.161790 0.165351 0.171393 0.173305 0.178413 0.180623 0.186761 0.188417 0.192372 0.194163 0.197463 0.206567 0.212164 0.214713 0.216303 0.221565 0.225302 0.231758 0.239814 0.246554 0.249005 0.254059 0.259268 0.263458 0.269536 0.270570 0.274659 0.280554 0.287016 0.290855 0.301787 0.305901 0.308165 0.314685 0.320108 0.324578 0.327562 0.336245 0.349475 0.350526 0.352884 0.357215 0.360089 0.363959 0.368937 0.375904 0.382740 0.387884 0.389141 0.392456 0.395994 0.403857 0.410101 0.414386 0.415886 0.418737 0.427641 0.428094 0.434605 0.444092 0.449121 0.449622 0.455665 0.463575 0.474242 0.486860 0.491610 0.502095 0.505710 0.511301 0.517732 0.525787 0.533762 0.542032 0.552036 0.562280 0.578732 0.588724 0.592156 0.605735 0.620379 0.629506 0.632087 0.644045 0.661656 0.669264 0.678142 0.696340 0.706179 0.708016 0.722680 0.740452 0.747330 0.752993 0.766484 0.774933 0.785292 0.822341 0.831725 0.833839 0.842857 0.861741 0.867983 0.873868 0.887720 0.892112 0.905060 0.915985 0.923246 0.938685 0.945110 0.952967 0.959402 0.967418 0.970349 0.979297 0.981394 0.997719 1.020900 1.025098 1.025697 1.049129 1.056875 1.071849 1.073543 1.079480 1.093918 1.095676 1.100178 1.113226 1.130319 1.133663 1.138041 1.149633 1.156593 1.165798 1.177378 1.183123 1.216120 1.225378 1.235713 1.259217 1.269451 1.289755 1.321874 1.358342 1.369248 1.407401 1.412757 1.432192 1.468757 1.487042 1.511699 1.537112 1.569167 1.587007 1.765614 22.323615 22.392232 22.435243 22.484675 22.500167 22.531630 22.549437 22.565009 22.581927 22.611207 22.627821 22.640926 22.658030 22.662927 22.681829 22.715938 22.794196 31.472773 31.492842 31.499082 31.537330 31.582850 31.586169 31.607733 41.595909 29.117919 22.046602 22.045317 22.045976 22.045737 22.046281 22.046060 22.046382 15.960062 15.958656 15.958567 15.962467 15.955910 15.959323 15.957589 15.959218 15.954991 15.955677 15.954901 15.954402 15.952411 15.957192 15.957282 15.954903 15.955498 2.275630 1.795909 1.930503 2.118406 1.897529 1.908855 1.713895 1.915910 1.922000 1.462959 1.591697 1.701451 1.559837 1.607744 1.585182 1.356373 1.454135 1.742412 1.522766 1.516559 1.570820 1.515336 1.507875 1.430985 1.389990 1.450338 1.357189 1.449122 1.280934 1.373488 1.373812 1.361869 1.171460 1.360561 1.674533 1.304433 1.210828 1.138192 1.228938 1.185392 1.242617 1.394310 1.199558 1.393463 1.329922 1.318206 1.189784 1.355147 1.289350 1.306367 1.163915 1.288246 1.302100 1.367366 1.374976 1.193236 1.358579 1.246978 1.453547 1.485167 1.525495 1.981837 1.905743 2.110720 1.937104 1.802997 1.837364 1.789373 1.509908 1.440714 1.956618 2.143839 1.303166 1.934109 1.426367 1.251157 1.471402 1.269404 1.437977 1.553364 1.301529 1.460967 1.453109 1.314138 1.209600 1.276415 1.174545 1.186684 1.319818 1.447488 1.204021 1.558385 1.168361 1.222948 1.372164 1.262836 1.052848 1.171963 1.250658 1.285891 1.209025 1.168588 1.235118 1.409475 1.184358 1.426858 1.399429 1.273039 1.485391 1.344221 1.467620 1.390567 1.269610 1.572341 1.520230 1.534036 1.649096 1.326499 1.606734 1.371382 1.579109 1.503435 1.560648 1.743477 1.480096 1.467702 1.627786 1.624760 1.657904 1.551826 1.618498 1.797342 1.614260 1.904063 1.703099 2.047419 1.835577 1.888942 1.764445 1.646546 1.844404 1.787658 1.933394 1.883329 1.893253 1.906747 2.213772 2.013730 2.016335 1.999028 2.014186 2.529759 2.179522 2.330852 2.059603 2.142475 2.119160 2.082931 2.232130 1.992908 2.220293 2.129956 2.171982 2.297588 2.164387 2.498169 2.939351 2.549061 2.344309 2.265465 2.120704 2.099229 2.529798 2.078569 2.450884 2.531623 2.186208 2.860415 2.274187 2.237504 2.219940 2.116767 2.349591 2.130931 2.166309 2.132721 2.252575 2.398306 2.392511 2.368247 2.365607 2.443290 2.551393 2.454535 2.573278 2.605938 2.687919 2.549697 2.654898 2.912553 2.767925 2.789934 2.787259 2.891003 2.714232 2.870044 2.952314 2.972555 2.883749 3.052544 3.033052 3.020408 2.973238 2.949653 2.801855 2.856150 2.707835 2.649239 2.688633 2.892267 2.775967 2.719660 2.766270 2.753781 2.659817 2.636441 2.662486 2.727181 2.785104 2.654140 2.685993 2.642750 2.686673 2.706660 2.734276 2.900831 2.682561 2.904676 2.732889 2.922306 2.923154 2.813131 3.287394 3.284131 3.352704 2.854571 3.213171 3.552466 3.362201 3.949590 3.988209 3.890002 4.071591 5.197277 57.407102 57.395646 57.396965 57.399393 57.408261 57.409161 57.410419 57.413706 57.411575 57.381248 57.394946 57.381666 57.391114 57.376280 57.395331 57.399528 57.386257 80.071319 80.073267 80.072200 80.073337 80.073105 80.069805 80.070356 105.843013 1.115537265667D+03 PT10425.300S 2018-04-15T20:43:33.000+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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 1.13238 0.85930 0.95967 0.85758 1.08942 1.25267 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1.17426 0.81438 0.72743 0.67324 0.87506 0.92002 0.90967 0.14435 0.21727 0.20125 1.17426 0.81437 0.72661 0.67739 0.90217 0.92578 0.87644 0.17892 0.23231 0.13922 0.50812 0.26541 0.51021 0.25521 0.51166 0.26763 0.50873 0.25200 0.51317 0.26766 0.50979 0.25650 0.50967 0.19485 0.51305 0.22483 0.50429 0.23090 0.51506 0.26364 0.51589 0.24958 0.51570 0.25719 0.49913 0.20265 0.48759 0.17953 0.48908 0.17107 0.50882 0.23260 0.51645 0.28103 0.51496 0.26632 0.51511 0.25572 0.49173 0.19403 0.49091 0.19026 0.50862 0.24203 0.51122 0.28806 0.50912 0.27537 0.51094 0.27312 0.50907 0.26245 0.50867 0.27260 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 O N N N N N N N 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 -0.340324 -0.318437 -0.094741 -0.171941 -0.394823 -0.156057 -0.626166 -0.615101 0.194107 0.363912 -0.682273 -0.732082 0.207814 -0.499797 0.527687 -0.379962 -0.568918 -0.021615 -0.474790 -0.208046 0.328170 -0.347871 -0.405318 -0.656930 -0.647465 0.226474 0.234588 0.220705 0.239274 0.219169 0.233706 0.295488 0.262113 0.264801 0.221296 0.234533 0.227103 0.298220 0.332879 0.339846 0.258584 0.202516 0.218718 0.229176 0.314234 0.318823 0.249343 0.200713 0.215517 0.215937 0.228488 0.218727 0.00000 -1.18708157e+00 -1.27104597e+00 7.80799056e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0173 -3.2307 1.9846 4.8456 -130.0135 -137.4547 -152.3245 -3.7139 -15.8182 4.6611 9.9174 2.4762 -12.3936 -3.7139 -15.8182 4.6611 61.0229 -18.1697 -33.0651 11.7304 20.9875 37.5587 29.1783 -9.6483 -1.7924 13.6865 -8356.7348 -3027.1956 -1309.7768 207.9821 -97.4586 64.3206 -177.4855 -65.7159 -125.7734 -1853.6388 -1692.9049 -752.5147 83.7526 65.2235 -5.6969 0 -1121.0633018 6.431E-9 2.346E-5 7.3733316,1.8410122,-9.2143438,-2.7611782,-11.7604382,3.4654104 C01 [X(C17H27N7O1)] -1.1870816 -1.271046 0.7807991 @ -0.000001190 0.000000123 -0.000055777 -0.000017162 0.000004565 0.000022950 0.000009185 -0.000045480 -0.000012024 0.000005547 -0.000021904 -0.000074188 0.000073168 0.000062290 -0.000019853 -0.000053510 0.000037690 0.000015183 0.000037237 0.000030076 -0.000000725 0.000014029 -0.000037120 -0.000008951 0.000027981 0.000008711 0.000007821 0.000015714 -0.000033258 -0.000012655 -0.000049053 0.000015936 -0.000010002 -0.000004513 0.000006906 -0.000039212 0.000020994 0.000013522 0.000055249 -0.000034646 0.000034768 -0.000029410 -0.000007776 -0.000027008 0.000017832 0.000031506 0.000014406 -0.000009173 -0.000042065 0.000009644 -0.000017800 -0.000039106 0.000043851 0.000082947 -0.000020878 0.000002637 0.000001602 0.000002531 -0.000006707 0.000006768 0.000052467 -0.000064955 0.000051100 0.000006390 -0.000015103 0.000012005 0.000023222 0.000033085 0.000001436 0.000004333 0.000015085 0.000002924 -0.000006970 -0.000009684 0.000000464 -0.000003804 0.000005215 0.000009085 0.000019459 -0.000006597 -0.000013046 0.000003345 0.000007432 -0.000002332 0.000004431 0.000012863 0.000009836 0.000011701 0.000006821 0.000014637 0.000006255 -0.000004506 0.000014910 -0.000000693 -0.000009085 0.000009053 -0.000006825 -0.000010992 0.000004379 -0.000009581 -0.000003144 0.000023652 0.000007512 -0.000006510 -0.000016916 -0.000002932 -0.000014257 -0.000004135 -0.000000266 -0.000009570 -0.000002146 -0.000014225 -0.000032496 -0.000023276 0.000016404 -0.000005472 -0.000014470 -0.000042665 -0.000028394 -0.000020641 -0.000009728 -0.000008055 0.000015799 0.000008080 0.000005626 0.000001017 -0.000019498 0.000018088 0.000008326 -0.000010739 -0.000014548 0.000004393 -0.000016700 0.000025550 0.000020042 0.000020354 -0.000009962 -0.000030470 0.000001513 -0.000002354 -0.000006826 -0.000010435 -0.000003266 0.000008898 0.000000170 0.000007307 -0.000000972 0.000007938 -0.000008752 -0.000013061 0.000002456 0.000013516 0.000003572 -0.000008961 0.000003469 0.000012181 318.2281999999998 AuxInfo=1/0/N:24,25,11,12,22,23,20,19,16,14,17,15,10,18,13,21,9,8,7,5,4,3,6,2,1/E:(1,2)(3,4)(5,6)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,21.2,22.2,25.1/rA:52O1NN2N2NNNNCC3CCC3C3C3C3CC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s3;s2;s9;s9;s2s4s7;s10;s14;s10;s5s15;s3s4s8;s15;s16s19;s1s5s6;s6;s6;s22;s23;s11;s11;s11;s12;s12;s12;s14;s16;s17;s17;s19;s20;s5;s7;s7;s22;s22;s23;s23;s8;s8;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000287051 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C17H27N7O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 318.2281999999998 0 1 AuxInfo=1/0/N:24,25,11,12,22,23,20,19,16,14,17,15,10,18,13,21,9,8,7,5,4,3,6,2,1/E:(1,2)(3,4)(5,6)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,21.2,22.2,25.1/rA:52O1NN2N2NNNNCC3CCC3C3C3C3CC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s3;s2;s9;s9;s2s4s7;s10;s14;s10;s5s15;s3s4s8;s15;s16s19;s1s5s6;s6;s6;s22;s23;s11;s11;s11;s12;s12;s12;s14;s16;s17;s17;s19;s20;s5;s7;s7;s22;s22;s23;s23;s8;s8;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15005.inp" -scrdir="/scratch/" chk=000287051-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 000287051 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 16 14 14 14 14 14 14 14 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 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 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 2 2 2 2 2 2 2 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 (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| 0.000257 0.000071 0.082001 0.024050 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.026209e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2279.5173040150 304 708 304 93 93 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 52 52 52 1.00e+00 60 F C17H27N7O 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 0 318.2281999999998 AuxInfo=1/0/N:24,25,11,12,22,23,20,19,16,14,17,15,10,18,13,21,9,8,7,5,4,3,6,2,1/E:(1,2)(3,4)(5,6)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,21.2,22.2,25.1/rA:52O1NN2N2NNNNCC3CCC3C3C3C3CC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s3;s2;s9;s9;s2s4s7;s10;s14;s10;s5s15;s3s4s8;s15;s16s19;s1s5s6;s6;s6;s22;s23;s11;s11;s11;s12;s12;s12;s14;s16;s17;s17;s19;s20;s5;s7;s7;s22;s22;s23;s23;s8;s8;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3238191 0.1282227 0.1074499 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= 20910 NPrTT= 105717 LenC2= 17887 LenP2D= 54574. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 6.38D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 292 292 292 293 294 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1120.48663395968 -1120.40342570929 0.083208250395 -1120.85456769711 -0.451141987824 -1120.75004854809 0.104519149018 -1120.99515472359 -0.245106175499 -1121.06040051105 -0.065245787459 -1121.06258317971 -0.002182668659 -1121.06327317495 -0.000689995241 -1121.06331419722 -0.000041022270 -1121.06316172850 0.000152468724 -1121.06315872636 0.000003002131 -1121.06316503046 -0.000006304100 -1121.06316944672 -0.000004416252 -1121.06316981714 -0.000000370421 -1121.06316982819 -0.000000011049 -1121.06316982854 -0.000000000354 -1121.06316982867 -0.000000000135 -1121.06316982865 0.000000000020 -1121.06316983 18 1.115537820347e+03 -7.170509845146e+03 2.654391550955e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300058 IEndB= 300058 NGot= 402653184 MDV= 402462487 LenX= 402462487 LenY= 402369630 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 402652356 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= 730000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.96D-14 1.00D-09 XBig12= 4.55D+02 8.86D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.96D-14 1.00D-09 XBig12= 1.36D+02 2.09D+00. 156 vectors produced by pass 2 Test12= 1.96D-14 1.00D-09 XBig12= 3.37D-01 3.86D-02. 156 vectors produced by pass 3 Test12= 1.96D-14 1.00D-09 XBig12= 1.54D-04 6.85D-04. 90 vectors produced by pass 4 Test12= 1.96D-14 1.00D-09 XBig12= 1.79D-08 1.21D-05. 6 vectors produced by pass 5 Test12= 1.96D-14 1.00D-09 XBig12= 1.78D-12 1.11D-07. 3 vectors produced by pass 6 Test12= 1.96D-14 1.00D-09 XBig12= 1.11D-15 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 723 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.565 19.230 262.811 3.051 1.163 183.779 477.993 52.399 470.953 14.095 6.470 336.951 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11096S 2018-04-15T21:30:03.000+02:00 -18.71641 -14.02195 -14.02066 -14.01839 -14.00973 -13.98296 -13.95790 -13.93855 -10.01348 -10.00048 -9.96681 -9.96173 -9.94914 -9.94692 -9.93633 -9.92783 -9.91900 -9.91349 -9.91097 -9.91012 -9.90384 -9.90150 -9.88375 -9.86804 -9.86540 -0.94643 -0.91697 -0.85223 -0.85195 -0.83412 -0.82720 -0.78590 -0.76779 -0.76040 -0.70409 -0.69973 -0.67904 -0.67240 -0.66677 -0.62583 -0.60636 -0.58774 -0.58283 -0.57106 -0.55356 -0.54342 -0.53866 -0.52230 -0.50020 -0.48276 -0.48009 -0.47400 -0.45328 -0.44572 -0.43940 -0.43022 -0.42085 -0.41104 -0.40564 -0.39626 -0.39369 -0.38977 -0.38601 -0.38261 -0.37608 -0.37513 -0.35971 -0.35084 -0.34384 -0.34084 -0.33717 -0.33566 -0.33211 -0.32564 -0.32305 -0.32057 -0.31547 -0.31452 -0.30812 -0.30486 -0.29991 -0.29789 -0.29167 -0.24496 -0.23255 -0.23171 -0.21090 -0.20281 -0.19980 -0.19387 -0.18650 -0.16656 -0.15692 -0.04988 -0.04689 -0.00771 0.01111 0.04588 0.06697 0.07031 0.07176 0.08073 0.08265 0.09226 0.09356 0.09783 0.09803 0.10499 0.10882 0.11095 0.11762 0.12037 0.12912 0.13126 0.13294 0.13847 0.13937 0.14634 0.14722 0.14951 0.15337 0.15594 0.16179 0.16536 0.17140 0.17331 0.17842 0.18063 0.18675 0.18842 0.19236 0.19416 0.19746 0.20657 0.21216 0.21470 0.21631 0.22156 0.22529 0.23175 0.23980 0.24656 0.24903 0.25407 0.25929 0.26345 0.26953 0.27058 0.27468 0.28054 0.28702 0.29085 0.30178 0.30593 0.30817 0.31463 0.32007 0.32457 0.32758 0.33624 0.34949 0.35053 0.35291 0.35723 0.36012 0.36395 0.36896 0.37592 0.38274 0.38788 0.38916 0.39249 0.39603 0.40389 0.41008 0.41442 0.41592 0.41877 0.42765 0.42818 0.43461 0.44410 0.44917 0.44963 0.45566 0.46358 0.47425 0.48689 0.49164 0.50208 0.50569 0.51129 0.51775 0.52580 0.53377 0.54204 0.55201 0.56230 0.57871 0.58871 0.59217 0.60572 0.62039 0.62951 0.63209 0.64405 0.66166 0.66924 0.67810 0.69636 0.70617 0.70803 0.72270 0.74047 0.74732 0.75301 0.76650 0.77494 0.78526 0.82237 0.83176 0.83385 0.84284 0.86176 0.86799 0.87389 0.88774 0.89213 0.90506 0.91599 0.92326 0.93869 0.94511 0.95299 0.95940 0.96741 0.97035 0.97930 0.98139 0.99774 1.02090 1.02513 1.02573 1.04914 1.05688 1.07184 1.07354 1.07949 1.09393 1.09568 1.10018 1.11322 1.13033 1.13365 1.13805 1.14964 1.15660 1.16581 1.17740 1.18312 1.21615 1.22538 1.23572 1.25919 1.26947 1.28976 1.32185 1.35834 1.36925 1.40740 1.41278 1.43220 1.46876 1.48707 1.51169 1.53697 1.56915 1.58701 1.76564 22.32362 22.39225 22.43523 22.48466 22.50017 22.53164 22.54944 22.56501 22.58193 22.61121 22.62782 22.64093 22.65804 22.66293 22.68184 22.71595 22.79421 31.47277 31.49284 31.49909 31.53734 31.58284 31.58616 31.60772 41.59593 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 O N N N N N N N 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 -0.340410 -0.318426 -0.094636 -0.171779 -0.394884 -0.156334 -0.626247 -0.615107 0.194037 0.364468 -0.682261 -0.732196 0.207831 -0.499848 0.528008 -0.380276 -0.569166 -0.021826 -0.475019 -0.207951 0.328509 -0.347542 -0.405167 -0.656958 -0.647416 0.226431 0.234572 0.220679 0.239281 0.219173 0.233741 0.295502 0.262126 0.264847 0.221330 0.234543 0.227059 0.298206 0.332881 0.339821 0.258478 0.202451 0.218667 0.229139 0.314237 0.318825 0.249337 0.200710 0.215506 0.215905 0.228448 0.218702 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 N N N N N N N C C C C C C C C C C C C C C C C C -0.340410 -0.318426 -0.094636 -0.171779 -0.096678 -0.156334 0.046456 0.017956 0.194037 0.364468 -0.000580 -0.040002 0.207831 -0.204346 0.528008 -0.118151 -0.082989 -0.021826 -0.240476 0.019107 0.328509 0.113387 0.042639 0.008595 0.015638 0.00000 1.17815825e+00 1.13348324e+00 9.80424279e-01 2.90565420e+02 1.92302367e+01 2.62811276e+02 3.05063867e+00 1.16341254e+00 1.83779067e+02 -21.3630 -12.8857 -7.7135 0.0003 0.0008 0.0009 3.0874 14.3891 19.5710 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -18.8939 8.4183 19.5051 22.5576 38.2473 48.0794 74.6919 76.7447 89.1646 104.5501 109.4936 127.2351 158.2174 177.3447 187.7015 194.3066 212.7150 227.7204 241.6100 256.4269 264.0543 269.8573 282.4455 304.8483 314.2378 318.3401 322.1534 360.7213 363.5152 374.7400 391.2030 400.3401 422.7983 442.2205 458.1555 468.4591 487.6113 502.6702 517.9914 518.7561 522.8013 542.6112 552.8292 554.8448 580.4352 617.6893 651.5233 669.2700 684.6256 703.4199 715.1143 726.5327 751.5713 774.8858 790.1006 803.3254 813.8765 842.4721 865.1591 906.2231 911.8443 913.6261 929.2533 935.4699 946.3042 976.3005 981.4809 989.0374 996.2948 998.9614 1024.4539 1056.0647 1071.4147 1078.9490 1087.4978 1093.6832 1101.0053 1104.3500 1120.2202 1133.1936 1175.0354 1179.0472 1188.1030 1193.4333 1215.3438 1234.6811 1243.8187 1260.0812 1282.6649 1298.3669 1305.4923 1336.8514 1345.8083 1359.3473 1369.9780 1375.3789 1380.2889 1385.7107 1388.6765 1393.7911 1399.8125 1426.1142 1443.1013 1449.0272 1451.4376 1452.1419 1461.5300 1463.8837 1467.8383 1470.0941 1471.1253 1478.2533 1480.2879 1480.9736 1489.6160 1501.0415 1533.4628 1567.6001 1587.9841 1591.2138 1601.4319 1610.9679 1616.8360 2980.3984 2981.8748 2982.0418 2985.3649 2993.2860 2999.5059 3004.3550 3039.5507 3064.2006 3070.4427 3079.0359 3082.0270 3082.8535 3086.6292 3090.4942 3099.9550 3101.3051 3109.6807 3118.9979 3139.0555 3152.4576 3160.6871 3551.4988 3566.2375 3568.7429 3706.9895 3731.3614 3.1987 3.7480 4.5629 4.0665 3.0232 4.5976 4.4075 3.9814 3.3099 4.8610 3.6793 4.0164 3.1305 2.3834 2.1382 1.8447 1.4718 1.2354 1.8175 1.7871 2.5242 2.2365 2.4416 2.5249 2.7318 2.9144 2.7988 1.6471 1.8597 2.8419 1.1923 2.5002 3.0701 2.5188 1.5112 2.9955 2.2561 2.2723 1.7255 2.6637 1.5142 3.4970 4.3657 3.2066 3.3799 5.1284 5.3304 7.5411 5.9298 4.8025 2.6717 10.0960 2.2952 1.1751 1.3059 1.6892 3.5355 5.0529 3.1487 2.2442 1.4849 1.5419 1.7834 1.7646 1.8067 2.8493 1.3591 2.7829 2.0634 2.0662 2.9421 2.8540 2.1040 1.9499 1.8695 1.7014 2.1868 1.9430 2.1420 2.0377 1.5228 1.3661 2.1691 3.2173 2.6689 1.3527 3.1241 1.4597 4.1615 1.3885 1.2888 1.2952 1.3318 1.2930 1.2194 7.0547 1.2192 1.3340 1.3668 1.4790 3.1929 3.1329 2.7404 1.3365 1.0769 1.0818 1.0925 1.0466 1.0527 1.0969 2.0916 1.1299 1.0725 1.0568 1.9578 1.0968 2.5161 1.8208 5.8025 5.0777 3.0218 3.4285 2.1396 1.0364 1.0362 1.0349 1.0617 1.0656 1.0352 1.0616 1.1000 1.0981 1.1008 1.0999 1.1005 1.0976 1.1006 1.0998 1.1016 1.1006 1.0994 1.0871 1.0916 1.0925 1.0985 1.0443 1.0768 1.0436 1.1053 1.1058 0.0007 0.0002 0.0010 0.0012 0.0026 0.0063 0.0145 0.0138 0.0155 0.0313 0.0260 0.0383 0.0462 0.0442 0.0444 0.0410 0.0392 0.0377 0.0625 0.0692 0.1037 0.0960 0.1148 0.1383 0.1589 0.1740 0.1711 0.1263 0.1448 0.2351 0.1075 0.2361 0.3234 0.2902 0.1869 0.3873 0.3160 0.3383 0.2728 0.4223 0.2438 0.6066 0.7861 0.5816 0.6709 1.1528 1.3331 1.9902 1.6376 1.4001 0.8050 3.1399 0.7639 0.4157 0.4803 0.6423 1.3798 2.1130 1.3886 1.0859 0.7274 0.7583 0.9073 0.9098 0.9533 1.6001 0.7714 1.6039 1.2067 1.2148 1.8192 1.8754 1.4230 1.3374 1.3026 1.1990 1.5619 1.3962 1.5837 1.5417 1.2388 1.1189 1.8040 2.6998 2.3226 1.2149 2.8477 1.3656 4.0339 1.3791 1.2942 1.3639 1.4212 1.4077 1.3484 7.8627 1.3686 1.5093 1.5529 1.6929 3.6861 3.7540 3.3625 1.6533 1.3366 1.3440 1.3749 1.3215 1.3363 1.3967 2.6670 1.4547 1.3846 1.3656 2.5596 1.4560 3.4860 2.6362 8.6210 7.5748 4.5660 5.2423 3.2954 5.4243 5.4283 5.4220 5.5748 5.6254 5.4873 5.6458 5.9880 6.0749 6.1145 6.1436 6.1593 6.1458 6.1782 6.1888 6.2373 6.2370 6.2637 6.2310 6.3376 6.3968 6.4656 7.7605 8.0684 7.8310 8.9487 9.0713 1.7777 0.6991 0.2460 0.8269 0.7777 0.1029 1.4706 9.0416 4.5585 3.8697 0.1395 1.0709 1.8826 1.5111 3.5339 2.1832 0.8317 0.4103 1.1008 1.9298 0.5962 0.3706 3.2691 7.9739 4.3606 0.9254 10.7303 176.1308 37.1855 22.6999 172.6393 14.0170 19.6860 38.8961 86.7525 29.6244 43.0646 7.5412 1.8617 1.2599 56.3852 11.1084 6.1925 5.7242 2.7895 3.3466 2.4295 8.0347 14.1203 23.5789 48.6419 19.8202 12.7509 4.6839 4.0448 27.2281 36.7577 2.0383 4.2469 3.8404 0.8391 3.4136 5.2429 0.2348 8.3197 6.2486 0.2926 2.0133 6.9759 0.8002 17.4421 11.9016 16.6370 7.4452 8.9129 20.1080 8.1382 2.0348 1.9367 27.5132 3.9608 2.5010 64.1072 49.6213 20.6661 4.8175 18.8968 175.2247 135.1720 24.3470 10.3531 10.0995 16.1182 8.1014 29.1063 27.1002 19.0769 32.8228 31.9141 30.4275 356.6017 66.6544 166.2735 23.9279 18.9501 21.6649 7.7129 8.9025 7.2500 12.1012 38.8858 42.5379 4.4366 10.2892 296.1524 21.5662 288.0672 220.3654 89.3328 239.0591 525.6783 147.6015 390.9302 27.5159 18.2812 21.5525 44.9312 31.9396 19.3645 49.5842 8.2643 13.3903 5.2364 63.5504 28.4134 31.5672 26.9005 14.7868 30.8073 33.1756 24.2897 5.9588 23.4384 1.1874 15.9464 57.3728 6.8247 85.4458 47.7762 35.9626 8 7 7 7 7 7 7 7 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 -0.05 -0.07 0.09 -0.02 0.00 -0.01 -0.04 0.00 -0.02 -0.02 0.01 -0.04 0.00 -0.02 0.04 0.03 0.00 0.05 0.00 0.01 -0.03 -0.04 0.01 -0.05 -0.03 0.00 -0.01 -0.01 -0.01 0.00 -0.02 -0.01 0.00 -0.05 -0.01 0.00 -0.01 0.01 -0.02 -0.01 -0.02 0.01 0.00 -0.02 0.01 -0.01 0.00 -0.01 0.00 -0.03 0.02 -0.03 0.01 -0.03 0.00 -0.02 0.01 -0.01 -0.01 -0.01 -0.01 -0.03 0.06 0.02 -0.01 0.07 0.14 0.06 -0.03 -0.12 0.04 -0.15 0.26 0.09 0.06 -0.03 -0.01 0.00 -0.01 0.00 -0.01 -0.02 -0.01 0.01 -0.05 -0.01 0.00 -0.04 -0.01 0.02 -0.05 -0.01 0.00 -0.01 -0.02 0.01 -0.02 0.01 -0.02 0.00 -0.04 0.02 0.00 -0.03 0.01 0.00 -0.02 0.01 -0.01 0.00 -0.01 0.00 -0.01 0.03 0.01 0.01 -0.04 0.01 0.00 -0.02 -0.07 -0.10 0.23 0.21 0.02 0.09 0.11 0.07 -0.11 0.16 0.08 -0.08 -0.05 0.01 -0.05 -0.03 0.02 -0.06 -0.32 0.01 -0.16 -0.03 0.13 -0.31 -0.11 0.04 -0.13 0.26 0.08 0.12 0.28 0.08 0.13 0.35 0.12 0.00 -0.08 -0.04 0.02 0.01 0.00 0.00 0.03 -0.04 -0.07 -0.01 0.02 0.01 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