Gaussian 09 GINC-KIMIK2123 CBGUSER 000064509 EM64L-G09RevD.01 31-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 289.1772031999998 0 1 AuxInfo=1/0/N:17,13,14,15,16,12,21,10,11,20,22,19,18,8,9,1,7,6,5,4,3,2/E:(2,3)(4,5)(8,9)/CRV:7.3,10.3,11.3,12.3,13.3,19.2,20.1,21.1/rA:40FOO1O1N2NNCCCCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;;;s8s9;s8s10;s8s11;s9s10;s9s11;s10s11;s2s3s8;s2s5;s6s19;s5s6;s4s7s20;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s6;s21;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4069.inp" -scrdir="/scratch/" chk=000064509.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 000064509 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 19 16 16 16 14 14 14 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 18.9984033 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 10 11 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 19 20 21 9 18 19 18 22 19 21 20 21 37 22 39 40 12 13 14 18 12 15 16 13 15 17 23 14 16 17 24 25 26 27 28 29 30 31 32 33 34 35 36 20 22 38 1.356 1.3684 1.3595 1.2241 1.2583 1.3636 1.3147 1.3664 1.3672 1.0115 1.4049 1.0144 1.0146 1.5406 1.5427 1.5422 1.5016 1.534 1.5338 1.5339 1.5396 1.5375 1.5398 1.0956 1.5399 1.5377 1.5398 1.0955 1.0981 1.0976 1.098 1.0972 1.0983 1.0982 1.0971 1.097 1.0971 1.0969 1.097 1.097 1.3666 1.4266 1.0806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 19 20 20 21 22 22 39 12 12 12 13 13 14 1 1 1 12 12 15 13 13 13 15 15 17 14 14 14 16 16 17 8 8 8 9 9 25 8 8 8 10 10 27 8 8 8 11 11 29 9 9 9 10 10 31 9 9 9 11 11 33 10 10 10 11 11 35 2 2 3 2 2 5 6 6 19 5 5 6 4 4 7 2 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 19 21 21 37 37 39 40 40 13 14 18 14 18 18 12 15 16 15 16 16 15 17 23 17 23 23 16 17 24 17 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 10 31 32 31 32 32 11 33 34 33 34 34 11 35 36 35 36 36 3 8 8 5 20 20 19 22 22 6 38 38 7 20 20 118.2501 104.2256 107.4488 126.4234 126.1277 122.5729 120.6561 116.7709 109.0779 109.0655 110.1645 109.0603 110.1342 109.3145 109.3149 109.3197 109.324 109.6308 109.5844 109.6522 109.1348 109.0882 109.8173 109.1525 109.8417 109.7863 109.135 109.1236 109.8142 109.112 109.8335 109.8025 109.693 110.8452 111.6828 109.9888 109.2528 105.2897 110.1378 110.2758 111.2482 109.9236 109.011 106.1622 110.1123 110.64 110.6452 109.4441 109.4733 106.4512 109.7439 109.9742 109.9747 110.5171 110.5265 106.0477 109.7577 109.9656 109.9851 110.5155 110.5243 106.0349 110.1966 109.9095 109.9354 109.9118 109.9402 106.8909 127.236 109.0793 123.672 124.8367 122.9297 112.2335 104.2975 124.8207 130.8817 111.7945 126.0995 122.1061 118.7687 122.4944 118.7313 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 18 18 21 21 19 19 21 21 37 37 20 20 37 37 39 39 40 40 13 13 13 14 14 14 18 18 18 12 12 12 14 14 14 18 18 18 12 12 12 13 13 13 18 18 18 12 12 13 13 14 14 1 1 1 15 15 15 16 16 16 1 1 1 12 12 12 16 16 16 1 1 1 12 12 12 15 15 15 15 15 15 17 17 17 23 23 23 13 13 13 17 17 17 23 23 23 13 13 13 15 15 15 23 23 23 16 16 16 17 17 17 24 24 24 14 14 14 17 17 17 24 24 24 14 14 14 16 16 16 24 24 24 2 2 5 5 6 6 19 19 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 19 19 19 19 20 20 20 20 18 18 19 19 19 19 21 21 20 20 20 20 21 21 21 21 22 22 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 22 22 22 22 3 8 5 20 2 20 6 38 19 22 19 22 5 38 5 38 4 20 4 20 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 2 3 2 3 2 3 8 25 26 8 25 26 8 25 26 10 31 32 10 31 32 10 31 32 11 33 34 11 33 34 11 33 34 8 27 28 8 27 28 8 27 28 9 31 32 9 31 32 9 31 32 11 35 36 11 35 36 11 35 36 8 29 30 8 29 30 8 29 30 9 33 34 9 33 34 9 33 34 10 35 36 10 35 36 10 35 36 6 22 6 22 4 7 4 7 -1.2696 179.9985 -0.0324 179.9966 179.9826 -0.0438 0.0404 -179.9919 -0.0042 -179.9423 179.9798 0.0417 -0.0236 -179.9928 179.9923 0.0231 179.7033 0.5473 -0.4224 -179.5784 59.4609 -178.8854 -61.8174 -59.5597 62.094 179.162 -179.5409 -57.8872 59.1809 -59.4304 179.0762 61.5574 59.5935 -61.9 -179.4187 179.5529 58.0594 -59.4594 59.4761 -61.6387 -179.3691 -59.5555 179.3298 61.5993 179.9805 58.8657 -58.8647 -61.5886 119.6245 58.7755 -120.0114 178.5809 -0.206 -179.9883 57.846 -57.2586 -60.172 177.6623 62.5577 60.2184 -61.9472 -177.0519 -179.91 58.3097 -58.1177 60.2767 -61.5037 -177.931 -60.0725 178.1471 61.7198 179.9384 58.1567 -58.2562 -60.2738 177.9445 61.5315 60.1036 -61.6781 -178.091 59.5363 -178.7608 -62.7817 -59.6428 62.0602 178.0392 179.9952 -58.3019 57.6772 -59.6726 61.7825 178.8657 59.4665 -179.0785 -61.9952 179.8834 -58.6615 58.4217 59.7044 -179.0178 -61.6257 -59.4636 61.8141 179.2063 -179.9145 -58.6368 58.7554 -59.5329 62.2946 178.6141 59.6181 -178.5544 -62.2348 -179.9799 -58.1524 58.1671 59.6611 -178.8866 -61.8214 -59.4972 61.9552 179.0204 -179.9038 -58.4514 58.6138 -59.7037 179.02 61.6235 59.4616 -61.8147 -179.2111 179.8872 58.6109 -58.7856 -179.9958 -0.063 0.03 179.9628 0.8081 179.931 -179.1126 0.0103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 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= 14196 NPrTT= 72906 LenC2= 12543 LenP2D= 40604. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 9.64D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00264 0.00542 0.00935 0.00972 0.00980 0.01076 0.01163 0.01180 0.01547 0.01615 0.01659 0.01738 0.01966 0.02147 0.02393 0.02572 0.02778 0.02871 0.03315 0.03757 0.04031 0.04177 0.04275 0.04358 0.04491 0.04576 0.04628 0.04671 0.04753 0.04800 0.04906 0.05021 0.05194 0.05204 0.05476 0.05863 0.05893 0.06170 0.06328 0.06746 0.06813 0.07361 0.07405 0.07533 0.07574 0.07589 0.07650 0.07742 0.07757 0.07991 0.08813 0.08895 0.09022 0.09291 0.09379 0.09805 0.12639 0.14872 0.15163 0.15576 0.15690 0.15871 0.18429 0.21006 0.22654 0.23592 0.24374 0.24950 0.25072 0.25160 0.25272 0.25393 0.25804 0.26042 0.26218 0.26366 0.26802 0.27009 0.27721 0.28318 0.28841 0.29005 0.29458 0.33326 0.33845 0.33880 0.33888 0.33979 0.33992 0.33993 0.34005 0.34015 0.34029 0.34060 0.34131 0.34178 0.34615 0.34651 0.35939 0.37366 0.39380 0.42081 0.45212 0.45333 0.45715 0.45737 0.46249 0.48398 0.51185 0.51892 0.54268 0.58707 0.77432 0.85088 RFO step: Lambda=-1.65183907D-07. 1 2 3 0.00129624 0.00000170 0.00000000 0.00000065 0.00000047 0.00000047 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 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 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 2.79558 2.73739 2.65310 2.33824 2.40906 2.61481 2.56163 2.64366 2.60942 1.93227 2.61076 1.92975 1.92486 2.96540 2.95818 2.93950 2.88062 2.90906 2.90446 2.90316 2.93375 2.94233 2.93378 2.09130 2.93123 2.94280 2.93426 2.09023 2.08933 2.08607 2.09369 2.09068 2.08972 2.09050 2.09049 2.08965 2.08994 2.09014 2.09296 2.09321 2.65371 2.79041 2.05305 2.07147 1.82393 1.88723 2.13463 2.26133 2.11279 2.06663 2.10336 1.89438 1.90677 1.90776 1.91023 1.93350 1.91096 1.87265 1.88764 1.89136 1.93410 1.93886 1.93683 1.90692 1.91790 1.90317 1.91021 1.90767 1.91785 1.91173 1.91266 1.90434 1.91002 1.90725 1.91778 1.88721 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2.13468 2.26122 2.11279 2.06649 2.10351 1.89445 1.90683 1.90757 1.91033 1.93354 1.91088 1.87264 1.88759 1.89128 1.93422 1.93882 1.93688 1.90693 1.91788 1.90321 1.91022 1.90764 1.91785 1.91176 1.91267 1.90437 1.91004 1.90719 1.91775 1.88703 1.92614 1.92719 1.91537 1.92272 1.88562 1.91177 1.91346 1.91238 1.91904 1.91970 1.88733 1.91653 1.91269 1.91427 1.93106 1.92632 1.86227 1.88688 1.91465 1.91391 1.93586 1.93051 1.88215 1.88578 1.91502 1.91539 1.93326 1.93315 1.88141 1.90980 1.91889 1.92085 1.92279 1.91953 1.87177 2.13018 1.91707 2.23587 2.14592 2.17922 1.95584 1.81299 2.09772 2.37237 1.94462 2.17895 2.15961 2.15818 2.10938 2.01561 -0.21648 2.93620 -1.06043 2.15821 -3.08015 -0.00676 0.00676 -3.13880 0.00013 3.12882 3.13983 -0.01467 -0.00445 3.14105 3.13921 0.00154 -3.10322 0.03305 0.00849 -3.13843 1.04852 -3.13965 -1.05610 -1.03352 1.06149 -3.13814 -3.12404 -1.02903 1.05453 -1.05173 3.12428 1.05558 1.02811 -1.07907 3.13542 3.13692 1.02975 -1.03895 1.03679 -1.08777 -3.12669 -1.03538 3.12324 1.08432 3.12528 1.00071 -1.03821 -1.12444 2.02910 0.96223 -2.16742 3.07072 -0.05893 3.13957 1.03781 -1.03621 -1.08637 3.09505 1.02103 1.07532 -1.02644 -3.10046 3.13367 1.02060 -1.04340 1.08556 -1.02750 -3.09151 -1.07724 3.09288 1.02888 -3.13509 1.03866 -1.02556 -1.08214 3.09161 1.02739 1.07804 -1.03140 -3.09562 1.05864 -3.12076 -1.04422 -1.03741 1.06637 -3.14027 -3.14051 -1.03673 1.03981 -1.05549 1.04435 3.13196 1.04526 -3.13809 -1.05047 -3.13678 -1.03694 1.05067 1.04763 -3.12159 -1.06354 -1.04642 1.06755 3.12560 -3.14133 -1.02736 1.03069 -1.04738 1.06616 3.12334 1.04822 -3.12142 -1.06424 -3.13445 -1.02090 1.03627 1.04960 -3.13556 -1.04883 -1.04762 1.05042 3.13714 3.13493 -1.05022 1.03650 -1.04887 3.12271 1.06309 1.04778 -1.06382 -3.12343 -3.14122 1.03036 -1.02925 3.07601 -0.04955 0.00416 -3.12139 0.05552 -3.08091 -3.10409 0.04267 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000120 0.000016 0.007655 0.001295 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.707288e-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 1 2 2 3 4 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 10 11 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 19 20 21 9 18 19 18 22 19 21 20 21 37 22 39 40 12 13 14 18 12 15 16 13 15 17 23 14 16 17 24 25 26 27 28 29 30 31 32 33 34 35 36 20 22 38 1.4794 1.4486 1.404 1.2373 1.2748 1.3837 1.3556 1.399 1.3808 1.0225 1.3816 1.0212 1.0186 1.5692 1.5654 1.5555 1.5244 1.5394 1.537 1.5363 1.5525 1.557 1.5525 1.1067 1.5511 1.5573 1.5527 1.1061 1.1056 1.1039 1.1079 1.1063 1.1058 1.1062 1.1062 1.1058 1.1059 1.1061 1.1075 1.1077 1.4043 1.4766 1.0864 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 18 19 20 20 21 22 22 39 12 12 12 13 13 14 1 1 1 12 12 15 13 13 13 15 15 17 14 14 14 16 16 17 8 8 8 9 9 25 8 8 8 10 10 27 8 8 8 11 11 29 9 9 9 10 10 31 9 9 9 11 11 33 10 10 10 11 11 35 2 2 3 2 2 5 6 6 19 5 5 6 4 4 7 2 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 19 21 21 37 37 39 40 40 13 14 18 14 18 18 12 15 16 15 16 16 15 17 23 17 23 23 16 17 24 17 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 10 31 32 31 32 32 11 33 34 33 34 34 11 35 36 35 36 36 3 8 8 5 20 20 19 22 22 6 38 38 7 20 20 118.6865 104.5033 108.1302 122.3052 129.5645 121.0537 118.4094 120.5134 108.5399 109.2496 109.3067 109.4482 110.7811 109.4898 107.2949 108.1535 108.3672 110.8156 111.0884 110.9721 109.2587 109.8878 109.0439 109.447 109.3016 109.8847 109.5343 109.5872 109.1109 109.4363 109.2773 109.8805 108.129 110.36 110.4241 109.7403 110.1626 108.027 109.5397 109.6353 109.5709 109.9603 109.9821 108.1323 109.8167 109.5918 109.6853 110.6391 110.3644 106.6919 108.1134 109.7011 109.6609 110.9156 110.612 107.8336 108.0488 109.7324 109.745 110.7621 110.7608 107.7904 109.4215 109.9418 110.0579 110.1708 109.9831 107.242 122.058 109.8279 128.1106 122.9613 124.8435 112.067 103.8752 120.188 135.931 111.4224 124.8378 123.7393 123.656 120.8665 115.4767 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 19 19 18 18 21 21 19 19 21 21 37 37 20 20 37 37 39 39 40 40 13 13 13 14 14 14 18 18 18 12 12 12 14 14 14 18 18 18 12 12 12 13 13 13 18 18 18 12 12 13 13 14 14 1 1 1 15 15 15 16 16 16 1 1 1 12 12 12 16 16 16 1 1 1 12 12 12 15 15 15 15 15 15 17 17 17 23 23 23 13 13 13 17 17 17 23 23 23 13 13 13 15 15 15 23 23 23 16 16 16 17 17 17 24 24 24 14 14 14 17 17 17 24 24 24 14 14 14 16 16 16 24 24 24 2 2 5 5 6 6 19 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 19 19 19 19 20 20 20 18 18 19 19 19 19 21 21 20 20 20 20 21 21 21 21 22 22 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 22 22 22 3 8 5 20 2 20 6 38 19 22 19 22 5 38 5 38 4 20 4 20 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 2 3 2 3 2 3 8 25 26 8 25 26 8 25 26 10 31 32 10 31 32 10 31 32 11 33 34 11 33 34 11 33 34 8 27 28 8 27 28 8 27 28 9 31 32 9 31 32 9 31 32 11 35 36 11 35 36 11 35 36 8 29 30 8 29 30 8 29 30 9 33 34 9 33 34 9 33 34 10 35 36 10 35 36 10 35 36 6 22 6 22 4 7 4 -12.3083 168.3178 -60.9346 123.5116 -176.4798 -0.4164 0.4359 -179.8212 0.0371 179.2979 179.9086 -0.8307 -0.306 179.9478 179.8349 0.0887 -177.7689 1.9226 0.4807 -179.8279 60.075 -179.8862 -60.5181 -59.2058 60.8329 -179.799 -178.9938 -58.9551 60.413 -60.2537 179.0016 60.4776 58.9024 -61.8423 179.6338 179.7294 58.9846 -59.5393 59.3982 -62.334 -179.1506 -59.3186 178.9492 62.1327 179.0733 57.3411 -59.4755 -64.3751 116.2993 55.1826 -124.143 175.9849 -3.3407 179.8838 59.457 -59.36 -62.2454 177.3278 58.5108 61.6032 -58.8236 -177.6406 179.541 58.4708 -59.7822 62.195 -58.8752 -177.1282 -61.7202 177.2096 58.9566 -179.6232 59.5146 -58.755 -61.9925 177.1452 58.8757 61.7669 -59.0953 -177.3649 60.6518 -178.8009 -59.8296 -59.4429 61.1044 -179.9243 -179.9413 -59.394 59.5773 -60.4754 59.8375 179.4427 59.8896 -179.7975 -60.1922 -179.7229 -59.4099 60.1953 60.0255 -178.8521 -60.938 -59.9548 61.1677 179.0818 -179.9858 -58.8634 59.0507 -60.0099 61.0943 178.9468 60.0573 -178.8385 -60.9861 -179.5919 -58.4877 59.3647 60.1324 -179.6491 -60.1008 -60.0269 60.1915 179.7399 179.6122 -60.1693 59.379 -60.0923 178.9241 60.9166 60.0347 -60.9489 -178.9564 -179.9734 59.043 -58.9645 176.2135 -2.8678 0.2382 -178.8431 3.1906 -176.5102 -177.8412 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 289.1772031999998 AuxInfo=1/0/N:17,13,14,15,16,12,21,10,11,20,22,19,18,8,9,1,7,6,5,4,3,2/E:(2,3)(4,5)(8,9)/CRV:7.3,10.3,11.3,12.3,13.3,19.2,20.1,21.1/rA:40FOO1O1N2NNCCCCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;;;s8s9;s8s10;s8s11;s9s10;s9s11;s10s11;s2s3s8;s2s5;s6s19;s5s6;s4s7s20;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s6;s21;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.070709 0.000000 5.763582 2.323426 0.000000 7.859540 4.291241 6.370271 0.000000 7.210734 2.413646 2.575227 4.598525 0.000000 8.172048 3.470719 4.657348 2.883516 2.220849 0.000000 5.727068 2.841813 5.163078 2.293222 4.335126 3.721157 0.000000 3.702995 2.338979 2.406572 6.432458 4.271349 5.776033 4.518825 0.000000 1.356003 4.254532 4.747496 7.548068 6.430796 7.596442 5.361188 2.513827 0.000000 3.700589 4.243794 4.760498 7.502366 6.434206 7.581444 5.314405 2.526967 2.511939 0.000000 3.701012 4.864447 4.254932 8.879874 6.600519 8.277078 6.819110 2.526483 2.512386 2.525646 0.000000 2.359617 2.852128 3.455069 6.395139 4.938603 6.144764 4.365154 1.540627 1.533963 2.950570 2.950079 0.000000 4.172198 2.824624 3.458783 6.338247 4.932830 6.119259 4.304538 1.542696 2.938423 1.539567 2.951894 2.511398 0.000000 4.172593 3.687922 2.725611 7.913112 5.146530 6.958091 6.057088 1.542207 2.938987 2.952783 1.539945 2.510806 2.512409 0.000000 2.359579 4.534650 5.353770 7.461300 6.880622 7.852498 5.177306 2.950139 1.533837 1.537488 2.949525 2.507313 2.507179 3.548343 0.000000 2.359722 5.116450 4.913252 8.836341 7.035626 8.521760 6.703261 2.949770 1.533932 2.948785 1.537678 2.506674 3.547365 2.507644 2.507617 0.000000 4.169935 5.102344 4.916597 8.796741 7.032702 8.504741 6.665336 2.951536 2.936671 1.539784 1.539765 3.547413 2.508323 2.509167 2.507631 2.507139 0.000000 4.852534 1.368434 1.224117 5.649646 2.787520 4.475736 4.145389 1.501614 3.843914 3.854705 3.846327 2.494659 2.495906 2.482974 4.326394 4.319197 4.320816 0.000000 6.290717 1.359548 2.761775 3.656393 1.363575 2.157984 3.003001 3.620942 5.567152 5.557615 6.119285 4.111246 4.088891 4.820887 5.875553 6.406058 6.392974 2.341403 0.000000 6.958543 2.394983 4.128338 2.355294 2.266519 1.366393 2.436406 4.730754 6.391806 6.370359 7.257068 5.003481 4.969322 6.058969 6.563154 7.421360 7.399738 3.619041 1.366592 0.000000 8.257026 3.432336 3.883054 4.202095 1.314658 1.367183 4.616941 5.507828 7.568569 7.566121 7.890794 6.066006 6.054274 6.453113 7.966918 8.274074 8.266701 4.054043 2.113933 2.203755 0.000000 6.819331 3.040026 5.176116 1.258320 3.662074 2.475575 1.404937 5.180603 6.407902 6.371450 7.643636 5.203228 5.154096 6.655646 6.380119 7.642780 7.610847 4.403531 2.540647 1.426627 3.583429 0.000000 4.515186 4.878453 5.572856 7.707654 7.050316 8.021603 5.559074 3.479927 3.466208 1.095599 3.477816 3.942389 2.171243 3.944116 2.169723 3.939864 2.171039 4.658152 6.118980 6.797661 8.105711 6.662435 0.000000 4.515365 5.784052 4.824275 9.897039 7.308323 9.120839 7.879466 3.479367 3.466447 3.477879 1.095522 3.941572 3.943310 2.171477 3.940518 2.169729 2.171171 4.646413 6.974597 8.176039 8.618363 8.651076 4.313815 0.000000 2.618446 3.219929 3.423587 6.746556 4.912126 6.228147 4.921975 2.187063 2.170336 3.957834 3.353656 1.098064 3.478880 2.776223 3.465529 2.761166 4.301932 2.738555 4.282462 5.225759 6.027370 5.576852 4.990541 4.166364 0.000000 2.602537 2.557141 3.870227 5.477903 4.772116 5.595627 3.413788 2.197240 2.160597 3.356375 3.957723 1.097622 2.786717 3.484272 2.755889 3.458595 4.303396 2.761220 3.730373 4.366601 5.746720 4.342855 4.169947 4.989877 1.745328 0.000000 5.223809 3.174477 3.419977 6.656494 4.896879 6.183282 4.832752 2.181650 3.941895 2.174409 3.348800 3.474043 1.098027 2.767820 3.466860 4.296437 2.760193 2.732422 4.242368 5.168827 6.003196 5.499909 2.496374 4.160864 4.332297 3.790239 0.000000 4.361766 2.520426 3.870377 5.406669 4.763188 5.564249 3.329502 2.193293 3.340267 2.162073 3.956179 2.778478 1.097176 3.482003 2.751754 4.297753 3.460207 2.757904 3.701409 4.323071 5.731572 4.278843 2.478048 4.988949 3.784067 2.603563 1.755034 0.000000 4.358732 4.000109 2.663043 8.239663 5.129884 7.056462 6.509881 2.186011 3.338087 3.956718 2.168779 2.769878 3.478435 1.098259 4.296953 2.755009 3.465429 2.728343 4.988226 6.272888 6.430814 6.988929 4.989810 2.488491 2.582387 3.779040 3.772575 4.341242 0.000000 5.223939 3.986075 2.665510 8.208882 5.125692 7.040843 6.481539 2.186070 3.942008 3.348620 2.169146 3.476660 2.770801 1.098250 4.296519 3.463902 2.756014 2.728411 4.975107 6.253754 6.422886 6.963383 4.160402 2.489025 3.781362 4.344537 2.572515 3.778730 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3.506727 7.402593 4.555363 6.328256 5.611092 1.569222 1.539406 2.978091 2.979353 0.000000 4.284309 2.886538 3.574124 6.415675 5.274339 6.325791 4.215066 1.565400 2.942551 1.552471 2.980522 2.544616 0.000000 4.287577 3.797170 2.850791 7.876486 5.474438 7.073913 6.021378 1.555516 2.942124 2.974638 1.551142 2.547856 2.547861 0.000000 2.442871 4.629901 5.464182 8.453612 6.735095 8.114267 6.284032 2.986188 1.536976 1.557017 2.973319 2.532520 2.535553 3.588062 0.000000 2.445601 5.243948 5.026199 9.604455 6.892207 8.707311 7.609068 2.983983 1.536288 2.974194 1.557262 2.536104 3.592402 2.538991 2.532333 0.000000 4.290797 5.209340 5.073687 8.871941 7.388831 8.709003 6.653339 2.983192 2.939857 1.552491 1.552746 3.592629 2.541692 2.536126 2.538525 2.538765 0.000000 4.954428 1.448564 1.237342 5.594074 3.108675 4.565465 4.057697 1.524360 3.864264 3.903218 3.885345 2.523465 2.543112 2.515062 4.381908 4.367984 4.380871 0.000000 6.361421 1.403958 2.795896 3.760945 1.383695 2.207110 3.092087 3.741602 5.627307 5.721993 6.258364 4.155544 4.260217 4.962066 5.992444 6.508035 6.578441 2.453951 0.000000 7.566739 2.489165 3.842905 2.395223 2.312277 1.398965 2.417460 4.859000 6.803918 6.547863 7.366983 5.403392 5.050447 6.080684 6.952830 7.730294 7.492045 3.602733 1.404281 0.000000 7.912896 3.518697 4.201189 4.188636 1.355555 1.380847 4.659036 5.681161 7.404407 7.830605 8.105704 5.879553 6.395885 6.733764 7.966336 8.238663 8.616937 4.305579 2.166013 2.250796 0.000000 8.240697 3.270223 4.713765 1.274820 3.774029 2.492987 1.381553 5.422565 7.377289 6.639375 7.828003 6.135342 5.190069 6.650009 7.225416 8.331526 7.667756 4.368710 2.670614 1.476621 3.648523 0.000000 4.619071 4.943392 5.706462 7.935118 7.357446 8.277152 5.601390 3.506681 3.469802 1.106670 3.500642 3.975020 2.180842 3.977072 2.188179 3.976060 2.191733 4.713317 6.300060 6.943243 8.450407 6.805986 0.000000 4.620799 5.900270 4.962537 9.930153 7.599530 9.251098 7.934613 3.499902 3.467885 3.500037 1.106101 3.976198 3.982902 2.180125 3.975102 2.187658 2.191478 4.687121 7.121260 8.231877 8.883912 8.708035 4.351031 0.000000 2.668141 3.344113 3.451899 7.847076 4.365489 6.389406 6.275269 2.211813 2.177592 3.982493 3.366825 1.105625 3.516315 2.798576 3.490069 2.769911 4.335734 2.765357 4.302935 5.662767 5.714540 6.604736 5.023761 4.179373 0.000000 2.673048 2.624493 3.889902 6.845249 4.187604 5.809933 5.132604 2.211348 2.181709 3.364131 3.981919 1.103902 2.788351 3.514642 2.768417 3.494391 4.333872 2.777431 3.734605 4.896895 5.433686 5.606714 4.176585 5.023017 1.787851 0.000000 5.345770 3.223914 3.552351 6.156431 5.569546 6.366090 3.956759 2.200816 3.950186 2.193630 3.376684 3.513440 1.107932 2.797462 3.504295 4.344368 2.791462 2.780402 4.457317 5.052558 6.581403 5.002757 2.514315 4.198604 4.373750 3.800402 0.000000 4.434683 2.532433 3.940936 5.745028 4.953869 5.795889 3.528144 2.198802 3.328593 2.192723 3.981561 2.775012 1.106342 3.509651 2.771110 4.327181 3.506171 2.783206 3.838737 4.489341 5.981249 4.533256 2.515042 5.027938 3.790692 2.560909 1.792888 0.000000 4.464092 4.096921 2.738747 8.276712 5.306579 7.112954 6.628280 2.189995 3.349389 3.984762 2.199573 2.796142 3.511361 1.105831 4.340005 2.795749 3.506703 2.731918 5.072637 6.296126 6.577224 7.067762 5.029290 2.517280 2.591611 3.805632 3.801208 4.356761 0.000000 5.347474 4.068900 2.805837 7.687056 5.758561 7.118194 5.867988 2.191509 3.949231 3.371336 2.196379 3.513702 2.797465 1.106246 4.339986 3.508428 2.789091 2.750855 5.139277 6.094967 6.911665 6.524515 4.192980 2.518955 3.808022 4.367726 2.590473 3.806093 1.774649 0.000000 2.674011 4.434406 5.726289 7.978747 6.499199 7.725017 5.869156 3.374543 2.175413 2.208587 3.979638 2.764510 2.786598 4.334083 1.106239 3.489622 3.511605 4.540980 5.716525 6.575347 7.650733 6.790898 2.536161 5.024389 3.764112 2.539840 3.799727 2.562852 5.055096 5.063434 0.000000 2.683947 5.735600 6.475632 9.489650 7.816799 9.213760 7.284348 3.991276 2.174563 2.204385 3.360349 3.490009 3.506617 4.330740 1.105793 2.765433 2.788403 5.439075 7.096801 8.048504 9.056338 8.277072 2.536395 4.180449 4.326830 3.768615 4.363207 3.786401 5.055462 5.061008 1.787682 0.000000 2.686362 6.243749 6.110411 10.531161 7.953199 9.741847 8.457792 3.990733 2.174994 3.362926 2.206632 3.493220 4.336083 3.510094 2.767538 1.105949 2.790907 5.428677 7.538855 8.731212 9.297668 9.261564 4.182930 2.538139 3.768741 4.331783 5.065922 5.042059 3.810152 4.368473 3.766202 2.539355 0.000000 2.680399 5.477851 4.992017 9.956479 6.773620 8.757546 8.116033 3.369546 2.175233 3.979987 2.206694 2.769740 4.337742 2.791110 3.490012 1.106052 3.510505 4.516206 6.608440 7.919223 8.127346 8.688258 5.025004 2.533097 2.542898 3.770607 5.067785 5.042439 2.591692 3.803857 4.326155 3.765203 1.787166 0.000000 4.463921 6.220724 6.150188 9.863941 8.399550 9.749816 7.602684 3.993510 3.341474 2.193123 2.196289 4.340436 3.506854 3.504256 2.785855 2.787668 1.107548 5.442140 7.606910 8.524308 9.645559 8.666728 2.523314 2.527848 5.055102 5.053427 3.798494 4.355541 4.362422 3.799031 3.801131 2.577719 2.582117 3.802584 0.000000 5.350374 5.430721 5.076834 8.721235 7.629301 8.770475 6.526066 3.374338 3.947307 2.194713 2.193976 4.343834 2.791465 2.783737 3.507051 3.506717 1.107679 4.543744 6.736928 7.525775 8.784897 7.576232 2.526355 2.524544 5.064487 5.061724 2.582941 3.803494 3.793725 2.578243 4.368727 3.801393 3.803196 4.366414 1.783504 0.000000 9.404551 4.511684 5.486899 2.574634 3.254246 1.022515 4.074830 6.881015 8.774465 8.672788 9.379371 7.317904 7.175756 8.020901 9.013920 9.696944 9.594000 5.521059 3.189097 2.128757 2.179663 2.719383 9.061103 10.197376 7.406748 6.767938 7.144333 6.601992 8.085302 8.002780 8.581750 10.108525 10.724035 9.769953 10.636155 9.603927 0.000000 8.596677 4.528557 4.983649 4.998308 2.168052 2.180258 5.708965 6.574876 8.194162 8.803562 8.925319 6.668966 7.397077 7.544861 8.864451 8.987297 9.541717 5.207543 3.220827 3.292494 1.086429 4.624522 9.465943 9.659069 6.367113 6.243399 7.607777 7.010446 7.267573 7.749879 8.556114 9.939833 10.049961 8.771266 10.561982 9.734649 2.638069 0.000000 6.650622 2.309243 3.987768 3.253287 4.139145 3.977660 1.021178 3.817034 5.649274 4.595768 6.052803 4.634424 3.218500 5.093747 5.288626 6.594679 5.695876 3.240623 2.757222 2.584677 4.668111 2.099286 4.708050 6.985070 5.352782 4.202803 3.070377 2.528988 5.740872 5.025619 4.923080 6.304735 7.438050 7.122420 6.648601 5.645525 4.557684 5.751958 0.000000 8.290061 4.016335 5.491861 2.577992 5.434323 4.545732 1.018592 5.508409 7.293490 5.922104 7.577222 6.377152 4.701530 6.674344 6.732264 8.225993 7.014643 4.920905 4.110063 3.350356 5.600165 2.070087 5.765898 8.461089 7.122618 5.908565 4.322378 4.017462 7.373148 6.440744 6.298313 7.661187 9.006326 8.821043 7.904381 6.799497 4.761975 6.626544 1.771045 0.000000 0.5901261 0.1531223 0.1435072 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= 248 248 249 249 249 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 14196 NPrTT= 72906 LenC2= 12380 LenP2D= 39839. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.21D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 247 247 247 247 247 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1070.39699416636 -1070.16756614028 0.229428026083 -1070.66873247467 -0.501166334388 -1070.58054233316 0.088190141510 -1070.81325338334 -0.232711050177 -1070.86239660105 -0.049143217713 -1070.86419904089 -0.001802439842 -1070.86478251723 -0.000583476342 -1070.86483322055 -0.000050703311 -1070.86483817677 -0.000004956228 -1070.86490527267 -0.000067095893 -1070.86490545800 -0.000000185332 -1070.86490573225 -0.000000274254 -1070.86490624477 -0.000000512516 -1070.86490633259 -0.000000087819 -1070.86490633640 -0.000000003817 -1070.86490633688 -0.000000000477 -1070.86490633693 -0.000000000049 -1070.86490633693 -0.000000000003 -1070.86490634 19 1.067498014904e+03 -6.369252049541e+03 2.298379846811e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795846. IVT= 218822 IEndB= 218822 NGot= 4160749568 MDV= 3619440891 LenX= 3619440891 LenY= 3619374914 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.67656059e-01 9.37881844e-02 -7.27764325e-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 9 8 8 8 7 7 7 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 0.010648895 -0.050652098 0.057368722 -0.007003428 -0.016795523 -0.001044173 -0.006182681 0.024938893 0.003963296 -0.027567659 -0.007737334 0.000526878 0.018354368 0.021053006 0.002167176 -0.025592514 0.004036219 0.001563366 0.000443749 0.014213001 0.002263554 0.009318909 -0.000524849 -0.000663821 -0.007114796 0.045491919 -0.050269066 0.001169881 0.004692004 0.003284268 -0.004444209 -0.004155253 -0.002080327 -0.001990151 -0.004938440 0.006104472 0.000576304 -0.005355298 -0.008096623 0.005821391 0.003341601 0.000182246 0.000400873 -0.003844251 -0.002721725 0.005180020 0.002692982 0.001671589 0.003387998 0.000359312 -0.002789427 0.044086208 0.007652363 -0.002603259 0.002033011 0.010945955 0.001559073 0.005980419 -0.014286952 -0.001704912 -0.034336718 0.010159724 0.002915702 0.020597880 -0.042511301 -0.008533586 -0.000244073 -0.003202070 -0.005959802 0.004002492 0.005053381 0.000746619 0.002204301 0.004421867 0.005071494 -0.003762328 -0.004995094 -0.002768239 -0.000465479 0.005109246 -0.003906350 -0.005390844 -0.004109958 0.001439863 -0.002916220 0.002102310 0.004233354 -0.003021317 0.002776550 -0.003261052 -0.006048603 -0.004613487 0.001002398 0.006800885 -0.001153165 0.000695748 0.005356487 -0.004495589 -0.001559147 -0.002475045 0.002654441 0.006366785 0.006650196 -0.002898788 -0.000974387 -0.001003346 0.004615847 -0.005225948 -0.005605652 -0.008004235 -0.000903987 -0.001752739 0.004688193 0.000743742 0.002848235 0.006578388 0.001149349 -0.008944697 -0.003303520 0.000046136 0.057368722 0.013368179 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1070.90119092403 -1070.90121468416 -0.000023760135 -1070.90121415729 0.000000526872 -1070.90121490490 -0.000000747607 -1070.90121498817 -0.000000083276 -1070.90121501049 -0.000000022319 -1070.90121501148 -0.000000000985 -1070.90121501150 -0.000000000019 -1070.90121501157 -0.000000000077 -1070.90121501 9 1.065915963905e+03 -6.278307674979e+03 2.253961398855e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795846. IVT= 218822 IEndB= 218822 NGot= 4160749568 MDV= 3619440891 LenX= 3619440891 LenY= 3619374914 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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 -24.233487 -18.832057 -18.785295 -18.744662 -14.076353 -14.031088 -14.012167 -10.047257 -10.024583 -10.000471 -9.981882 -9.980096 -9.963870 -9.948069 -9.922155 -9.917648 -9.917399 -9.910336 -9.905807 -9.904642 -9.904611 -9.902416 -1.051245 -1.032952 -0.975109 -0.958830 -0.947763 -0.839448 -0.826277 -0.814782 -0.738203 -0.715799 -0.711795 -0.708948 -0.632182 -0.623236 -0.620561 -0.600136 -0.585021 -0.559484 -0.545069 -0.536087 -0.529448 -0.500156 -0.489131 -0.479334 -0.457301 -0.453168 -0.431688 -0.424685 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0.491186 0.499993 0.503489 0.507298 0.513560 0.518504 0.523751 0.527046 0.537627 0.545173 0.551967 0.563476 0.570587 0.607079 0.622507 0.645536 0.650182 0.682854 0.693733 0.700832 0.705779 0.733958 0.736609 0.754196 0.769949 0.779771 0.795132 0.817215 0.821287 0.832787 0.838465 0.850278 0.865463 0.881670 0.907609 0.915927 0.920474 0.931776 0.933779 0.940988 0.967505 0.974492 1.005293 1.008746 1.022960 1.033879 1.044426 1.065969 1.077872 1.089155 1.097479 1.107685 1.121749 1.128523 1.134711 1.147008 1.162788 1.176852 1.199461 1.218038 1.230785 1.234500 1.247677 1.295435 1.321393 1.343976 1.375168 1.383140 1.407994 1.455694 1.483155 1.501339 1.514962 1.684948 1.690935 1.780864 2.054969 22.318036 22.379649 22.450790 22.510247 22.546015 22.558109 22.580393 22.609056 22.651351 22.656895 22.660825 22.667714 22.679300 22.684988 22.702434 31.441292 31.447516 31.532801 41.510658 41.543586 41.551708 53.064760 37.168098 29.115024 29.116102 29.118038 22.044162 22.045770 22.046650 15.955464 15.957809 15.955476 15.960371 15.955863 15.953789 15.957411 15.958785 15.958782 15.956671 15.955294 15.956430 15.957163 15.956031 15.955929 3.646407 2.484469 2.263544 2.569477 2.310523 2.133106 2.136378 1.350428 1.540385 1.422853 1.768326 1.571866 1.780618 1.450486 1.488560 1.692978 1.680974 1.531688 1.373076 1.589827 1.612176 1.617692 1.190025 1.642162 1.686411 1.695273 1.686299 1.260602 1.339088 1.211997 1.142604 1.880807 1.479228 1.662417 1.348017 1.487293 1.389358 1.701832 1.415001 1.280847 2.210631 1.949987 1.703082 1.702456 1.462387 1.371698 1.305044 2.187014 1.532213 1.889249 1.951638 2.204744 1.862719 1.834281 2.015774 2.230147 2.013404 1.690117 2.321188 2.102693 2.212263 2.021459 1.881483 2.128243 1.534758 2.112413 1.517187 1.604589 1.163330 1.102171 1.542371 1.471146 1.458869 1.391008 1.330591 1.239892 1.317776 1.815843 1.472393 1.486759 1.466865 1.959947 1.679935 1.484928 1.381662 1.442093 1.528532 1.343827 1.871567 1.368882 1.434821 1.624686 1.888048 1.978778 1.537815 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3.619737 3.436117 5.117691 5.145499 5.427761 6.459965 57.410316 57.413231 57.399209 57.415654 57.397171 57.415456 57.418538 57.405574 57.391424 57.386752 57.396963 57.371477 57.391590 57.389980 57.395610 80.072628 80.073228 80.070512 105.847143 105.840463 105.842847 135.430736 1.065915963905D+03 PT15074.600S 2017-05-31T13:59:21.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 F O O O N N N 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 -0.182186 -0.268930 -0.112825 -0.280176 -0.004190 -0.347856 -0.651002 0.255328 0.341949 -0.108334 -0.117123 -0.628137 -0.530667 -0.538730 -0.545143 -0.539601 -0.448882 0.112806 0.208938 0.062354 -0.248759 0.157580 0.220673 0.220803 0.244722 0.228993 0.228522 0.208771 0.231156 0.234107 0.213208 0.228322 0.223528 0.222564 0.204348 0.208865 0.342377 0.269690 0.350385 0.332552 0.00000 -14.03109 -14.01217 -10.04726 -10.02458 -10.00047 -9.98188 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31.44752 31.53280 41.51066 41.54359 41.55171 53.06476 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 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6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13099 0.86132 1.02132 0.93010 1.39040 1.37183 1.14780 0.49570 0.48889 0.39885 1.13233 0.85933 0.94284 0.90463 1.00858 1.17133 1.25843 0.20853 0.37584 0.46455 1.13255 0.85909 0.98251 0.85063 1.28810 1.08106 1.00341 0.37230 0.22151 0.35097 1.13253 0.85920 0.97169 0.86525 1.05583 1.12661 1.19125 0.26100 0.41123 0.41690 1.15983 0.83026 0.89226 0.75906 0.98880 0.93300 0.98497 0.04981 0.25767 0.20628 1.15919 0.83105 0.83821 0.72509 1.01527 1.07083 1.02646 0.17617 0.32587 0.20103 1.15912 0.83129 0.82494 0.73346 0.97725 1.11603 1.04984 0.18906 0.43360 0.31542 1.17433 0.81386 0.72131 0.55631 0.84161 0.88388 0.86492 -0.00443 -0.07956 -0.03462 1.17458 0.81381 0.75436 0.46660 0.89411 0.88331 0.67503 -0.00931 -0.01796 0.00155 1.17433 0.81412 0.71922 0.59483 0.84790 0.88724 0.87474 0.00862 0.09667 0.09297 1.17433 0.81413 0.71840 0.59909 0.87385 0.88935 0.84879 0.07183 0.10305 0.02008 1.17427 0.81408 0.72195 0.68241 0.87885 0.92874 0.86422 0.11911 0.28941 0.12441 1.17430 0.81412 0.71932 0.68116 0.88646 0.87936 0.89066 0.12660 0.15455 0.17923 1.17427 0.81414 0.71857 0.67696 0.85681 0.87966 0.92941 0.06364 0.13705 0.26676 1.17427 0.81416 0.72246 0.65229 0.93012 0.88410 0.85979 0.26656 0.14749 0.08280 1.17427 0.81417 0.72252 0.65011 0.90102 0.88902 0.88435 0.19067 0.16669 0.13438 1.17429 0.81420 0.72008 0.65384 0.90066 0.86493 0.89306 0.17506 0.07948 0.16364 1.17472 0.81364 0.80645 0.30130 0.88539 0.81341 0.70809 0.12834 0.07527 0.17028 1.17428 0.81414 0.76546 0.29708 0.79253 0.88622 0.87857 -0.03344 0.15465 0.09869 1.17425 0.81412 0.75250 0.37759 0.83041 0.89627 0.89005 -0.04216 0.16108 0.03160 1.17437 0.81431 0.77837 0.42286 0.88014 0.83953 0.85821 0.13024 0.17564 0.13332 1.17452 0.81404 0.79074 0.21762 0.85153 0.79737 0.84665 0.04070 0.16062 0.15885 0.51772 0.26760 0.51780 0.26392 0.51151 0.24566 0.51077 0.23460 0.51381 0.27272 0.51378 0.27467 0.51242 0.25624 0.51308 0.26289 0.51274 0.26470 0.51289 0.26150 0.51292 0.26370 0.51256 0.26394 0.51420 0.28257 0.51425 0.28229 0.47839 0.17490 0.51004 0.21996 0.48543 0.15168 0.48803 0.17718 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 F O O O N N N 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 -0.237208 -0.326404 -0.142144 -0.291491 -0.061931 -0.369166 -0.630017 0.262384 0.363919 -0.110645 -0.112894 -0.597459 -0.505759 -0.517268 -0.534023 -0.527202 -0.439240 0.123105 0.171814 0.114292 -0.206975 0.147366 0.214680 0.218281 0.242825 0.254631 0.213466 0.211554 0.231337 0.224031 0.222557 0.225609 0.223383 0.223502 0.203234 0.203462 0.346703 0.270001 0.362889 0.334797 0.00000 6.92933768e-01 -3.55219688e-01 -9.52963218e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7613 -0.9029 -2.4222 3.1280 -122.8757 -132.6907 -133.8468 -1.8269 -22.3631 5.9404 6.9287 -2.8863 -4.0424 -1.8269 -22.3631 5.9404 -35.6727 -21.6614 -29.8450 11.0800 75.4867 66.6011 -23.8827 3.4348 -5.5953 15.5552 -7183.5478 -1094.4054 -1333.9212 -397.0618 -833.4535 -43.5210 -117.2913 -234.3978 -79.3566 -1475.3101 -1628.7323 -369.4589 -36.4258 -62.7635 5.0106 0 -1070.901215 7.396E-9 3.837E-5 5.1513263,-2.1459184,-3.0054079,-1.3582823,-16.6264476,4.4165375 C01 [X(C15H18F1N3O3)] 0.6929338 -0.3552197 -0.9529632 @ 0.000017145 -0.000028692 0.000031562 -0.000151466 -0.000018556 0.000024699 -0.000032424 0.000045617 -0.000005715 -0.000063270 0.000014234 -0.000001605 0.000006655 0.000057839 -0.000043975 0.000034894 0.000037180 -0.000075933 0.000010534 -0.000009087 -0.000009348 0.000054912 -0.000002632 -0.000000994 -0.000024419 -0.000017142 -0.000037322 -0.000002167 0.000014027 0.000012066 -0.000003842 -0.000029455 0.000042359 -0.000033836 0.000027794 0.000043047 -0.000039993 -0.000066865 -0.000021827 -0.000005964 0.000056045 -0.000026037 -0.000004223 -0.000046963 -0.000049015 0.000029913 0.000056906 -0.000042464 0.000008647 0.000003041 -0.000014278 0.000126361 0.000029394 0.000047812 0.000115169 -0.000099641 -0.000051257 -0.000107289 0.000013347 0.000096608 0.000009519 -0.000033979 0.000097641 0.000099579 -0.000011224 -0.000027218 -0.000001577 -0.000004300 -0.000008235 0.000008159 -0.000000542 0.000002550 0.000014642 -0.000008423 -0.000006149 -0.000000132 -0.000017299 -0.000011885 0.000012814 0.000020964 -0.000004918 0.000005620 0.000026812 -0.000000439 0.000002394 -0.000014386 0.000013426 -0.000007611 -0.000011736 0.000015315 -0.000007132 -0.000000068 -0.000009522 0.000004272 0.000001110 -0.000011503 -0.000002575 -0.000032451 0.000004336 -0.000005831 -0.000013229 0.000006195 0.000001646 0.000004670 -0.000000361 -0.000007442 0.000007134 0.000001578 -0.000003966 0.000023458 0.000004666 -0.000012677 -0.000016854 0.000010669 -0.000012117 0.000026013 0.000011716 -0.000032921 0.000017939 -0.000006244 289.1772031999998 AuxInfo=1/0/N:17,13,14,15,16,12,21,10,11,20,22,19,18,8,9,1,7,6,5,4,3,2/E:(2,3)(4,5)(8,9)/CRV:7.3,10.3,11.3,12.3,13.3,19.2,20.1,21.1/rA:40FOO1O1N2NNCCCCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;;;s8s9;s8s10;s8s11;s9s10;s9s11;s10s11;s2s3s8;s2s5;s6s19;s5s6;s4s7s20;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s6;s21;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000064509 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C15H18FN3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 289.1772031999998 0 1 AuxInfo=1/0/N:17,13,14,15,16,12,21,10,11,20,22,19,18,8,9,1,7,6,5,4,3,2/E:(2,3)(4,5)(8,9)/CRV:7.3,10.3,11.3,12.3,13.3,19.2,20.1,21.1/rA:40FOO1O1N2NNCCCCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;;;s8s9;s8s10;s8s11;s9s10;s9s11;s10s11;s2s3s8;s2s5;s6s19;s5s6;s4s7s20;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s6;s21;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3972.inp" -scrdir="/scratch/" chk=000064509-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000064509 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 19 16 16 16 14 14 14 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 18.9984033 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000338 0.000090 0.087142 0.027313 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.192115e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1887.5291070956 256 600 256 81 81 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 289.1772031999998 AuxInfo=1/0/N:17,13,14,15,16,12,21,10,11,20,22,19,18,8,9,1,7,6,5,4,3,2/E:(2,3)(4,5)(8,9)/CRV:7.3,10.3,11.3,12.3,13.3,19.2,20.1,21.1/rA:40FOO1O1N2NNCCCCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;;;s8s9;s8s10;s8s11;s9s10;s9s11;s10s11;s2s3s8;s2s5;s6s19;s5s6;s4s7s20;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s6;s21;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.228038 0.000000 5.888624 2.352032 0.000000 9.482761 4.521832 5.822375 0.000000 6.625592 2.449407 3.135189 4.657156 0.000000 8.434138 3.571623 4.570496 2.837163 2.260883 0.000000 7.628768 3.065893 4.629742 2.342225 4.423543 3.704798 0.000000 3.810572 2.433104 2.486541 6.686949 4.419225 5.928884 4.791614 0.000000 1.479356 4.348069 4.810413 8.644831 6.088470 7.802833 6.662089 2.517049 0.000000 3.806122 4.323519 4.885153 7.843311 6.652716 7.816440 5.571664 2.546817 2.504918 0.000000 3.807338 4.974103 4.387045 9.071258 6.809809 8.429033 7.031870 2.541973 2.503539 2.534637 0.000000 2.431526 2.954399 3.506727 7.402593 4.555363 6.328257 5.611093 1.569222 1.539406 2.978090 2.979353 0.000000 4.284309 2.886538 3.574123 6.415675 5.274339 6.325792 4.215067 1.565400 2.942551 1.552471 2.980522 2.544616 0.000000 4.287577 3.797170 2.850791 7.876486 5.474438 7.073914 6.021379 1.555516 2.942124 2.974638 1.551142 2.547857 2.547862 0.000000 2.442870 4.629900 5.464182 8.453612 6.735095 8.114267 6.284032 2.986188 1.536975 1.557016 2.973318 2.532520 2.535553 3.588063 0.000000 2.445601 5.243948 5.026199 9.604455 6.892207 8.707311 7.609068 2.983983 1.536288 2.974194 1.557262 2.536103 3.592402 2.538991 2.532333 0.000000 4.290797 5.209340 5.073687 8.871941 7.388831 8.709003 6.653339 2.983192 2.939856 1.552491 1.552745 3.592628 2.541692 2.536125 2.538525 2.538765 0.000000 4.954429 1.448564 1.237341 5.594073 3.108675 4.565465 4.057697 1.524361 3.864264 3.903218 3.885346 2.523466 2.543112 2.515062 4.381908 4.367984 4.380871 0.000000 6.361420 1.403958 2.795895 3.760946 1.383695 2.207111 3.092088 3.741601 5.627307 5.721993 6.258364 4.155543 4.260216 4.962066 5.992444 6.508034 6.578440 2.453951 0.000000 7.566739 2.489165 3.842905 2.395224 2.312276 1.398966 2.417460 4.859000 6.803918 6.547863 7.366983 5.403392 5.050447 6.080684 6.952830 7.730294 7.492045 3.602732 1.404281 0.000000 7.912896 3.518698 4.201189 4.188637 1.355554 1.380848 4.659036 5.681162 7.404407 7.830605 8.105705 5.879553 6.395886 6.733764 7.966337 8.238663 8.616937 4.305579 2.166013 2.250796 0.000000 8.240696 3.270223 4.713764 1.274820 3.774028 2.492987 1.381553 5.422565 7.377288 6.639375 7.828003 6.135341 5.190069 6.650009 7.225416 8.331526 7.667756 4.368709 2.670614 1.476621 3.648523 0.000000 4.619071 4.943392 5.706462 7.935117 7.357446 8.277153 5.601390 3.506681 3.469802 1.106670 3.500641 3.975020 2.180842 3.977073 2.188179 3.976060 2.191733 4.713317 6.300059 6.943243 8.450407 6.805986 0.000000 4.620799 5.900269 4.962536 9.930153 7.599530 9.251098 7.934614 3.499901 3.467884 3.500037 1.106101 3.976197 3.982902 2.180124 3.975102 2.187659 2.191478 4.687120 7.121259 8.231877 8.883912 8.708034 4.351032 0.000000 2.668141 3.344113 3.451899 7.847076 4.365489 6.389406 6.275270 2.211813 2.177593 3.982493 3.366826 1.105625 3.516315 2.798577 3.490069 2.769911 4.335734 2.765358 4.302934 5.662767 5.714540 6.604735 5.023761 4.179373 0.000000 2.673048 2.624492 3.889902 6.845248 4.187604 5.809933 5.132604 2.211348 2.181710 3.364131 3.981919 1.103902 2.788351 3.514643 2.768417 3.494391 4.333872 2.777431 3.734604 4.896895 5.433686 5.606713 4.176584 5.023018 1.787851 0.000000 5.345770 3.223914 3.552351 6.156431 5.569546 6.366090 3.956759 2.200816 3.950186 2.193631 3.376684 3.513440 1.107932 2.797463 3.504295 4.344368 2.791462 2.780402 4.457316 5.052557 6.581403 5.002757 2.514315 4.198604 4.373751 3.800402 0.000000 4.434683 2.532433 3.940936 5.745028 4.953869 5.795889 3.528145 2.198801 3.328592 2.192723 3.981561 2.775012 1.106342 3.509651 2.771110 4.327181 3.506170 2.783206 3.838737 4.489341 5.981250 4.533256 2.515042 5.027937 3.790691 2.560909 1.792888 0.000000 4.464092 4.096921 2.738747 8.276712 5.306579 7.112955 6.628280 2.189995 3.349388 3.984762 2.199574 2.796142 3.511361 1.105831 4.340005 2.795749 3.506702 2.731919 5.072636 6.296126 6.577224 7.067762 5.029290 2.517280 2.591611 3.805633 3.801209 4.356760 0.000000 5.347473 4.068900 2.805837 7.687056 5.758562 7.118195 5.867989 2.191509 3.949230 3.371336 2.196379 3.513702 2.797465 1.106245 4.339986 3.508428 2.789090 2.750855 5.139277 6.094967 6.911665 6.524515 4.192980 2.518954 3.808022 4.367726 2.590473 3.806092 1.774649 0.000000 2.674010 4.434405 5.726289 7.978748 6.499200 7.725018 5.869157 3.374544 2.175413 2.208587 3.979638 2.764510 2.786598 4.334084 1.106240 3.489622 3.511605 4.540980 5.716525 6.575347 7.650734 6.790898 2.536161 5.024390 3.764112 2.539840 3.799728 2.562853 5.055096 5.063435 0.000000 2.683947 5.735599 6.475631 9.489650 7.816799 9.213760 7.284348 3.991276 2.174563 2.204385 3.360349 3.490009 3.506617 4.330740 1.105793 2.765433 2.788403 5.439075 7.096800 8.048503 9.056338 8.277071 2.536394 4.180449 4.326830 3.768615 4.363208 3.786401 5.055462 5.061007 1.787681 0.000000 2.686362 6.243748 6.110411 10.531161 7.953199 9.741848 8.457793 3.990733 2.174994 3.362926 2.206632 3.493220 4.336084 3.510094 2.767537 1.105950 2.790908 5.428678 7.538855 8.731212 9.297669 9.261564 4.182930 2.538140 3.768741 4.331783 5.065923 5.042059 3.810152 4.368473 3.766202 2.539355 0.000000 2.680400 5.477851 4.992017 9.956478 6.773620 8.757546 8.116033 3.369545 2.175233 3.979987 2.206693 2.769740 4.337742 2.791110 3.490012 1.106053 3.510505 4.516207 6.608439 7.919223 8.127346 8.688258 5.025004 2.533097 2.542899 3.770608 5.067785 5.042439 2.591691 3.803856 4.326155 3.765204 1.787167 0.000000 4.463920 6.220723 6.150187 9.863940 8.399550 9.749817 7.602684 3.993509 3.341473 2.193123 2.196288 4.340436 3.506853 3.504256 2.785855 2.787668 1.107548 5.442140 7.606910 8.524307 9.645559 8.666727 2.523314 2.527848 5.055102 5.053427 3.798495 4.355541 4.362422 3.799031 3.801131 2.577719 2.582117 3.802584 0.000000 5.350374 5.430720 5.076834 8.721235 7.629300 8.770475 6.526066 3.374337 3.947307 2.194713 2.193975 4.343833 2.791465 2.783737 3.507051 3.506717 1.107679 4.543743 6.736927 7.525774 8.784897 7.576231 2.526356 2.524544 5.064487 5.061724 2.582942 3.803494 3.793725 2.578243 4.368728 3.801393 3.803197 4.366414 1.783505 0.000000 9.404551 4.511684 5.486898 2.574634 3.254246 1.022515 4.074829 6.881015 8.774465 8.672787 9.379371 7.317903 7.175755 8.020901 9.013919 9.696943 9.594000 5.521059 3.189097 2.128757 2.179663 2.719382 9.061103 10.197375 7.406747 6.767938 7.144332 6.601992 8.085302 8.002780 8.581750 10.108524 10.724035 9.769952 10.636154 9.603926 0.000000 8.596677 4.528558 4.983649 4.998309 2.168052 2.180258 5.708965 6.574876 8.194162 8.803562 8.925319 6.668966 7.397077 7.544861 8.864451 8.987297 9.541717 5.207543 3.220827 3.292494 1.086429 4.624522 9.465943 9.659069 6.367113 6.243399 7.607777 7.010446 7.267573 7.749880 8.556114 9.939833 10.049961 8.771266 10.561982 9.734649 2.638068 0.000000 6.650622 2.309243 3.987768 3.253287 4.139145 3.977660 1.021178 3.817035 5.649274 4.595768 6.052803 4.634424 3.218500 5.093747 5.288626 6.594679 5.695876 3.240622 2.757222 2.584677 4.668112 2.099286 4.708050 6.985070 5.352782 4.202803 3.070377 2.528989 5.740872 5.025619 4.923081 6.304734 7.438050 7.122420 6.648601 5.645525 4.557684 5.751958 0.000000 8.290061 4.016336 5.491861 2.577992 5.434323 4.545733 1.018592 5.508409 7.293490 5.922104 7.577222 6.377152 4.701530 6.674344 6.732264 8.225993 7.014643 4.920905 4.110063 3.350356 5.600166 2.070088 5.765897 8.461089 7.122618 5.908565 4.322378 4.017462 7.373148 6.440744 6.298313 7.661186 9.006327 8.821043 7.904381 6.799497 4.761976 6.626545 1.771045 0.000000 C15H18FN3O3 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 0 289.1772031999998 AuxInfo=1/0/N:17,13,14,15,16,12,21,10,11,20,22,19,18,8,9,1,7,6,5,4,3,2/E:(2,3)(4,5)(8,9)/CRV:7.3,10.3,11.3,12.3,13.3,19.2,20.1,21.1/rA:40FOO1O1N2NNCCCCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;;;s8s9;s8s10;s8s11;s9s10;s9s11;s10s11;s2s3s8;s2s5;s6s19;s5s6;s4s7s20;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s6;s21;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5901261 0.1531223 0.1435072 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= 14196 NPrTT= 72906 LenC2= 12380 LenP2D= 39839. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.21D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 247 247 247 247 247 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1070.46721116716 -1070.22708053821 0.240130628951 -1070.69578014192 -0.468699603713 -1070.68240173709 0.013378404828 -1070.84324111149 -0.160839374396 -1070.89933390856 -0.056092797069 -1070.90064819478 -0.001314286224 -1070.90117022556 -0.000522030782 -1070.90121671990 -0.000046494340 -1070.90122284233 -0.000006122422 -1070.90107509693 0.000147745392 -1070.90107432884 0.000000768091 -1070.90107569120 -0.000001362357 -1070.90107597941 -0.000000288207 -1070.90107608827 -0.000000108865 -1070.90107609062 -0.000000002347 -1070.90107609112 -0.000000000502 -1070.90107609117 -0.000000000049 -1070.90107609119 -0.000000000020 -1070.90107609 19 1.065916651227e+03 -6.278308202334e+03 2.253961367921e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795758. IVT= 218734 IEndB= 218734 NGot= 939524096 MDV= 398215507 LenX= 398215507 LenY= 398149530 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= 32896 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523436 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549588898. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.42D-14 1.00D-09 XBig12= 2.91D+02 7.86D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.42D-14 1.00D-09 XBig12= 1.76D+02 2.63D+00. 120 vectors produced by pass 2 Test12= 1.42D-14 1.00D-09 XBig12= 5.15D-01 5.96D-02. 120 vectors produced by pass 3 Test12= 1.42D-14 1.00D-09 XBig12= 3.98D-04 1.21D-03. 89 vectors produced by pass 4 Test12= 1.42D-14 1.00D-09 XBig12= 6.06D-08 2.92D-05. 10 vectors produced by pass 5 Test12= 1.42D-14 1.00D-09 XBig12= 5.69D-12 3.31D-07. 3 vectors produced by pass 6 Test12= 1.42D-14 1.00D-09 XBig12= 2.02D-15 4.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 582 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.033 2.850 181.835 4.355 -4.449 134.886 367.273 -12.770 338.623 2.114 -15.517 246.984 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4203S 2017-05-31T14:17:07.000+02:00 -24.23349 -18.83206 -18.78529 -18.74466 -14.07636 -14.03109 -14.01217 -10.04726 -10.02459 -10.00048 -9.98187 -9.98011 -9.96388 -9.94806 -9.92214 -9.91763 -9.91739 -9.91033 -9.90580 -9.90463 -9.90460 -9.90240 -1.05124 -1.03295 -0.97511 -0.95883 -0.94777 -0.83945 -0.82628 -0.81477 -0.73820 -0.71579 -0.71180 -0.70895 -0.63218 -0.62324 -0.62056 -0.60014 -0.58503 -0.55948 -0.54507 -0.53609 -0.52945 -0.50016 -0.48912 -0.47934 -0.45730 -0.45317 -0.43169 -0.42468 -0.42209 -0.42142 -0.41925 -0.41722 -0.40832 -0.39815 -0.39348 -0.38206 -0.37706 -0.37123 -0.36603 -0.36364 -0.35936 -0.35154 -0.32823 -0.32547 -0.31211 -0.30931 -0.30587 -0.30166 -0.28868 -0.28549 -0.28367 -0.27148 -0.26555 -0.25657 -0.25320 -0.24211 -0.23899 -0.22181 -0.21672 -0.07854 -0.06700 -0.01941 0.02019 0.03838 0.05036 0.05134 0.07105 0.07566 0.08706 0.09098 0.09563 0.10071 0.10631 0.10912 0.11284 0.12278 0.12474 0.13545 0.14010 0.14267 0.14492 0.14890 0.15788 0.15836 0.16866 0.17271 0.17593 0.17643 0.18211 0.18589 0.19292 0.20184 0.20435 0.20794 0.21392 0.22243 0.22728 0.23080 0.23635 0.24332 0.25444 0.25705 0.26090 0.26695 0.27259 0.27894 0.28443 0.29272 0.29712 0.31148 0.31263 0.32700 0.33311 0.34216 0.34871 0.34981 0.36161 0.36431 0.36600 0.37713 0.38248 0.38647 0.39424 0.39823 0.41543 0.42195 0.42397 0.43563 0.44441 0.44896 0.45648 0.46646 0.47628 0.48266 0.48922 0.49117 0.50000 0.50349 0.50732 0.51356 0.51851 0.52376 0.52706 0.53763 0.54517 0.55200 0.56347 0.57057 0.60708 0.62252 0.64554 0.65018 0.68285 0.69383 0.70083 0.70577 0.73394 0.73661 0.75419 0.76996 0.77976 0.79514 0.81722 0.82135 0.83279 0.83846 0.85030 0.86549 0.88169 0.90759 0.91595 0.92048 0.93179 0.93380 0.94100 0.96749 0.97447 1.00528 1.00874 1.02295 1.03388 1.04443 1.06598 1.07785 1.08916 1.09746 1.10769 1.12174 1.12854 1.13471 1.14701 1.16277 1.17686 1.19946 1.21805 1.23079 1.23453 1.24769 1.29542 1.32137 1.34396 1.37516 1.38310 1.40800 1.45568 1.48315 1.50130 1.51495 1.68491 1.69093 1.78085 2.05498 22.31803 22.37966 22.45078 22.51026 22.54601 22.55812 22.58041 22.60906 22.65135 22.65690 22.66084 22.66773 22.67931 22.68500 22.70244 31.44128 31.44751 31.53279 41.51066 41.54358 41.55171 53.06476 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 F O O O N N N 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 -0.237230 -0.326361 -0.142114 -0.291468 -0.061761 -0.369175 -0.629987 0.262460 0.364505 -0.110802 -0.112214 -0.597856 -0.505409 -0.517582 -0.534220 -0.527546 -0.439293 0.123201 0.171538 0.114243 -0.206963 0.147352 0.214705 0.218151 0.242811 0.254689 0.213397 0.211498 0.231354 0.224051 0.222565 0.225569 0.223397 0.223464 0.203201 0.203435 0.346722 0.270006 0.362871 0.334797 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 F O O O N N N C C C C C C C C C C C C C C C -0.237230 -0.326361 -0.142114 -0.291468 -0.061761 -0.022453 0.067681 0.262460 0.364505 0.103903 0.105937 -0.100356 -0.080514 -0.062177 -0.086086 -0.080686 -0.032658 0.123201 0.171538 0.114243 0.063043 0.147352 0.00000 6.21779828e-01 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