Gaussian 09 GINC-KIMIK2026 CBGUSER 000234624 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 392.2587999999998 0 1 AuxInfo=1/0/N:28,26,27,23,24,17,19,25,22,16,20,14,13,18,21,15,11,10,12,9,5,4,3,6,7,8,2,1/E:(2,3)(4,5)(25,26)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3,14.3,15.3,18.2,24.1,25.1,26.1/rA:48SOOOOO1O1O1NN2NNCCCCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;;;;s1;s3;s4s13;s2s9s13;s2s14;s5s16;s9s11;s9s10;s10s18;s6s12s20;s1;s22;s22;;s23s25;s24s25;s25;s13;s14;s15;s16;s17;s17;s3;s4;s19;s5;s11;s11;s12;s23;s24;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2941.inp" -scrdir="/scratch/" chk=000234624.chk nprocshared=4 mem=7GB #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 000234624 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 32 16 16 16 16 16 16 16 14 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 3 3 4 4 5 5 6 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 16 16 17 17 18 19 20 22 22 23 23 24 24 25 25 25 26 27 28 28 28 7 8 12 22 15 16 13 35 14 36 17 38 21 15 18 19 19 20 18 39 40 21 41 14 15 29 16 30 31 17 32 33 34 20 37 21 23 24 26 42 27 43 26 27 28 44 45 46 47 48 1.452 1.4393 1.7494 1.712 1.434 1.4587 1.4235 0.9874 1.4282 0.9851 1.4299 0.9807 1.2332 1.4772 1.4097 1.4416 1.3292 1.4067 1.393 1.02 1.0322 1.3968 1.0375 1.5488 1.5603 1.1168 1.5446 1.1116 1.12 1.535 1.1141 1.1044 1.1093 1.4169 1.0786 1.4593 1.403 1.3996 1.3917 1.0973 1.3967 1.1003 1.409 1.403 1.4922 1.0878 1.088 1.0983 1.1006 1.1004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 12 15 13 14 17 15 15 18 19 18 18 39 1 1 21 3 3 3 14 14 15 4 4 4 13 13 16 2 2 2 9 9 13 2 2 2 14 14 17 5 5 5 16 16 33 9 9 11 9 9 10 10 10 18 6 6 12 1 1 23 22 22 26 22 22 27 26 26 27 23 23 25 24 24 25 25 25 25 46 46 47 1 1 1 1 1 1 2 3 4 5 9 9 9 10 11 11 11 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 8 12 22 12 22 22 16 35 36 38 18 19 19 20 39 40 40 21 41 41 14 15 29 15 29 29 13 16 30 16 30 30 9 13 31 13 31 31 14 17 32 17 32 32 16 33 34 33 34 34 11 20 20 10 37 37 18 21 21 12 20 20 23 24 24 26 42 42 27 43 43 27 28 28 25 44 44 25 45 45 46 47 48 47 48 48 119.3166 101.2077 109.6277 108.4073 111.4328 105.5084 111.8143 109.9199 110.2095 110.6563 127.8654 125.8172 106.2249 106.9756 116.1944 112.677 112.2508 123.797 118.6591 117.3694 111.697 109.5339 109.1436 104.864 110.5437 111.0133 105.1971 110.5268 109.9234 104.929 112.5267 113.3508 107.2079 105.4914 104.7754 115.5225 109.6594 113.3368 107.2624 108.1639 103.718 113.8134 111.45 111.7685 107.9493 111.3515 103.7832 111.4377 112.9978 109.0878 124.9584 105.8296 128.7745 110.9319 121.3584 127.6752 110.0169 125.2796 124.6901 119.3185 121.7745 118.906 119.4998 120.7572 119.7328 120.3254 119.8132 119.8605 120.2112 119.9846 119.8001 119.6042 119.6341 120.7617 120.0147 120.0332 119.9521 120.1115 119.5883 120.2996 113.0293 111.2142 111.3386 106.9739 106.9827 106.9746 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 8 22 22 7 7 8 8 12 12 16 16 16 15 15 15 35 35 35 36 36 36 38 38 38 18 18 18 19 19 19 15 15 19 19 15 15 18 18 20 20 19 19 39 39 40 40 1 1 41 41 3 3 3 15 15 15 29 29 29 3 3 3 14 14 14 29 29 29 4 4 4 13 13 13 30 30 30 2 2 2 14 14 14 32 32 32 9 9 11 11 10 10 18 18 1 1 24 24 1 1 23 23 22 22 42 42 22 22 43 43 27 27 28 28 26 26 28 28 26 26 26 27 27 27 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 25 25 12 12 12 12 12 12 22 22 22 22 22 22 15 15 15 16 16 16 13 13 13 14 14 14 17 17 17 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 20 20 18 18 18 18 21 21 21 21 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 28 28 28 28 28 28 21 41 21 41 21 41 23 24 23 24 23 24 9 13 31 14 17 32 14 15 29 13 16 30 16 33 34 2 13 31 2 13 31 11 20 11 20 10 37 10 37 9 37 18 21 9 20 9 20 6 20 6 20 4 16 30 4 16 30 4 16 30 2 9 31 2 9 31 2 9 31 2 17 32 2 17 32 2 17 32 5 33 34 5 33 34 5 33 34 10 21 10 21 6 12 6 12 26 42 26 42 27 43 27 43 25 44 25 44 25 45 25 45 23 44 23 44 24 45 24 45 46 47 48 46 47 48 173.9349 -10.9989 -59.7651 115.3011 59.7076 -125.2262 -7.6362 171.2038 -141.9395 36.9005 100.6107 -80.5494 -102.6735 20.9613 140.8442 -9.2069 113.9497 -127.2437 63.0422 178.771 -59.4992 169.5585 -77.6883 48.1774 -83.8797 38.7451 155.9662 -179.0729 63.6873 -65.8601 -3.0613 -120.3011 110.1515 5.0976 178.0625 -171.5349 1.43 -177.785 0.2316 -1.0635 176.9532 0.2156 -177.6445 0.7253 -177.992 -44.4719 144.2212 -175.9939 12.6991 -5.7461 174.6138 179.1289 -0.5112 -106.4112 136.9431 13.2549 135.0391 18.3935 -105.2947 15.3259 -101.3197 134.992 -144.0418 -25.8436 101.8915 -24.0406 94.1576 -138.1073 95.3584 -146.4434 -18.7083 -119.5461 120.8526 -6.6599 -6.6216 -126.2228 106.2647 116.5382 -3.063 -130.5756 166.0135 43.4415 -79.8098 -74.8974 162.5305 39.2792 52.4503 -70.1217 166.627 -1.3676 177.3589 171.2349 -10.0386 -179.334 0.2968 2.1318 -178.2374 178.7808 -0.8661 -0.0712 -179.7181 -178.6844 2.0623 0.1529 -179.1004 -0.0071 -179.9748 179.6397 -0.3281 -0.1562 -179.8757 179.0985 -0.6211 0.0043 179.9721 179.9699 -0.0623 0.0771 179.7947 -179.8881 -0.1705 178.7349 -60.9156 58.2843 -1.2999 119.0496 -121.7505 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 273 288 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 48 48 48 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= 22578 NPrTT= 115128 LenC2= 16990 LenP2D= 51265. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 7.11D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 273 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00152 0.00322 0.00487 0.00615 0.00786 0.00803 0.01029 0.01208 0.01297 0.01399 0.01473 0.01521 0.01553 0.01592 0.01759 0.01856 0.01922 0.02019 0.02047 0.02075 0.02087 0.02096 0.02115 0.02121 0.02140 0.02282 0.02856 0.03181 0.03598 0.04458 0.04684 0.04925 0.05067 0.05317 0.05370 0.05576 0.05793 0.05880 0.06047 0.06230 0.06589 0.07175 0.07286 0.07329 0.07814 0.08608 0.09918 0.10188 0.11129 0.11346 0.12944 0.13219 0.14164 0.14959 0.15566 0.15846 0.15909 0.15954 0.15998 0.15998 0.16000 0.16000 0.16002 0.16009 0.16022 0.16051 0.16430 0.17447 0.18600 0.19100 0.20079 0.20524 0.21948 0.21997 0.22291 0.22512 0.23472 0.23993 0.24140 0.24418 0.24880 0.24993 0.24999 0.25104 0.25625 0.26728 0.26805 0.26889 0.27296 0.30197 0.30781 0.31468 0.31657 0.31928 0.32281 0.32468 0.32724 0.33191 0.33232 0.33607 0.33637 0.33835 0.33882 0.33981 0.34694 0.35022 0.35061 0.35360 0.36285 0.36798 0.37352 0.37929 0.38844 0.40772 0.41228 0.41587 0.41687 0.41812 0.42311 0.42530 0.42869 0.44234 0.44836 0.45035 0.45732 0.45868 0.46310 0.46767 0.46909 0.50019 0.50900 0.51247 0.57083 0.60573 0.63623 0.88562 0.97906 RFO step: Lambda=-4.39864264D-08. 1 2 3 0.00187059 0.00000273 0.00000000 0.00000245 0.00000010 0.00000010 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 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 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 3.07556 3.05630 3.46521 3.56338 2.77931 2.84079 2.74265 1.87097 2.74661 1.87840 2.80388 1.86773 2.42395 2.80245 2.65160 2.68958 2.51918 2.66839 2.59469 1.93765 1.94103 2.63436 1.94729 2.89821 2.93695 2.09871 2.91603 2.09844 2.08707 2.89534 2.09450 2.08941 2.08375 2.67252 2.04832 2.74820 2.65353 2.64858 2.66599 2.06879 2.67113 2.06599 2.68624 2.68251 2.86875 2.07178 2.07054 2.08422 2.09048 2.08963 2.10978 1.77267 1.89063 1.92879 1.91591 1.82150 1.90792 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1.77266 1.89065 1.92879 1.91585 1.82158 1.90795 1.89783 1.86211 1.92043 2.20018 2.19411 1.86354 1.84489 2.05529 1.97143 2.09624 2.16818 2.00090 2.08891 2.00648 1.96263 1.92738 1.78565 1.88874 1.88456 1.91146 1.99778 1.94028 1.76686 1.91351 1.92564 1.90103 1.80938 1.88636 2.01037 1.89122 1.96004 1.83412 1.94000 1.88266 1.97040 1.90752 1.92523 1.85758 1.95208 1.85430 1.95403 1.93674 1.90649 2.18932 1.83887 2.25435 1.94859 2.12624 2.20743 1.92877 2.18099 2.17328 2.15634 2.14365 1.98300 2.03986 2.07713 2.16519 2.04951 2.10041 2.13312 2.04546 2.10428 2.13324 2.07359 2.09886 2.11074 2.11445 2.08145 2.08728 2.11815 2.07847 2.08655 1.94834 1.93881 1.94101 1.88080 1.88291 1.86864 3.13047 -0.25217 -0.89272 2.00783 1.16583 -2.21680 -0.16259 2.93271 -2.49987 0.59544 1.71592 -1.47196 -1.84734 0.30146 2.38462 0.16247 2.29939 -1.87112 0.90174 2.93574 -1.24113 -3.07618 -1.10654 1.08980 -1.72357 0.41558 2.49442 -2.94428 1.31554 -0.89614 -0.07495 -2.09830 1.97320 -0.18061 2.92512 -3.09214 0.01359 -2.92744 0.17092 -0.01488 3.08348 0.00930 -3.08660 -0.00033 -3.12452 -0.59841 2.58779 3.11945 0.02247 -0.19608 2.96624 -3.08525 0.07707 -1.29688 2.87058 0.83641 2.85368 0.73795 -1.29622 0.86657 -1.24916 2.99985 -2.81350 -0.73845 1.43774 -0.65126 1.42378 -2.68321 1.33892 -2.86922 -0.69303 -2.61490 1.55114 -0.59843 -0.56092 -2.67807 1.45555 1.46432 -0.65282 -2.80239 -3.07396 1.07131 -1.06384 -1.01797 3.12730 0.99216 1.12174 -1.01618 3.13186 -0.00858 3.11571 3.09533 -0.06357 -3.12020 0.00083 0.04117 -3.12099 3.09949 -0.02401 0.00676 -3.11674 -3.09692 0.06593 -0.00516 -3.12550 -0.00283 -3.13991 3.12032 -0.01676 -0.00041 -3.13842 3.11955 -0.01846 -0.00228 3.13479 3.13935 -0.00676 0.00396 -3.14123 -3.13767 0.00032 3.08848 -1.09495 0.98453 -0.05307 2.04668 -2.15702 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000009 0.009334 0.001871 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.256761e-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 1 1 1 1 2 2 3 3 4 4 5 5 6 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 16 16 17 17 18 19 20 22 22 23 23 24 24 25 25 25 26 27 28 28 28 7 8 12 22 15 16 13 35 14 36 17 38 21 15 18 19 19 20 18 39 40 21 41 14 15 29 16 30 31 17 32 33 34 20 37 21 23 24 26 42 27 43 26 27 28 44 45 46 47 48 1.6275 1.6173 1.8337 1.8857 1.4707 1.5033 1.4513 0.9901 1.4534 0.994 1.4838 0.9884 1.2827 1.483 1.4032 1.4233 1.3331 1.412 1.3731 1.0254 1.0271 1.394 1.0305 1.5337 1.5542 1.1106 1.5431 1.1104 1.1044 1.5321 1.1084 1.1057 1.1027 1.4142 1.0839 1.4543 1.4042 1.4016 1.4108 1.0948 1.4135 1.0933 1.4215 1.4195 1.5181 1.0963 1.0957 1.1029 1.1062 1.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 8 8 12 15 13 14 17 15 15 18 19 18 18 39 1 1 21 3 3 3 14 14 15 4 4 4 13 13 16 2 2 2 9 9 13 2 2 2 14 14 17 5 5 5 16 16 33 9 9 11 9 9 10 10 10 18 6 6 12 1 1 23 22 22 26 22 22 27 26 26 27 23 23 25 24 24 25 25 25 25 46 46 47 1 1 1 1 1 1 2 3 4 5 9 9 9 10 11 11 11 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 8 12 22 12 22 22 16 35 36 38 18 19 19 20 39 40 40 21 41 41 14 15 29 15 29 29 13 16 30 16 30 30 9 13 31 13 31 31 14 17 32 17 32 32 16 33 34 33 34 34 11 20 20 10 37 37 18 21 21 12 20 20 23 24 24 26 42 42 27 43 43 27 28 28 25 44 44 25 45 45 46 47 48 47 48 48 120.8815 101.5666 108.3252 110.5117 109.7735 104.3642 109.3156 108.7386 106.7007 110.0193 126.0568 125.7183 106.7739 105.7053 117.7592 112.953 120.108 124.2312 114.6456 119.681 114.9704 112.4278 110.4335 102.3157 108.2124 107.9893 109.5176 114.465 111.1662 101.2287 109.6384 110.3378 108.9161 103.6749 108.0911 115.1866 108.3555 112.2949 105.0893 111.1416 107.8704 112.9072 109.29 110.3072 106.4489 111.8479 106.2239 111.9577 110.9665 109.2343 125.4376 105.3615 129.164 111.6438 121.8278 126.4758 110.5087 124.9621 124.5212 123.5523 122.8183 113.6182 116.8727 119.0101 124.0597 117.4267 120.3456 122.2193 117.1936 120.5687 122.2259 118.8096 120.2544 120.9361 121.148 119.259 119.5925 121.3612 119.0878 119.5506 111.6319 111.0905 111.2083 107.7652 107.8781 107.0652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 8 8 22 22 7 7 8 8 12 12 16 16 16 15 15 15 35 35 35 36 36 36 38 38 38 18 18 18 19 19 19 15 15 19 19 15 15 18 18 20 20 19 19 39 39 40 40 1 1 41 41 3 3 3 15 15 15 29 29 29 3 3 3 14 14 14 29 29 29 4 4 4 13 13 13 30 30 30 2 2 2 14 14 14 32 32 32 9 9 11 11 10 10 18 18 1 1 24 24 1 1 23 23 22 22 42 42 22 22 43 43 27 27 28 28 26 26 28 28 26 26 26 27 27 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 25 12 12 12 12 12 12 22 22 22 22 22 22 15 15 15 16 16 16 13 13 13 14 14 14 17 17 17 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 20 20 18 18 18 18 21 21 21 21 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 28 28 28 28 28 21 41 21 41 21 41 23 24 23 24 23 24 9 13 31 14 17 32 14 15 29 13 16 30 16 33 34 2 13 31 2 13 31 11 20 11 20 10 37 10 37 9 37 18 21 9 20 9 20 6 20 6 20 4 16 30 4 16 30 4 16 30 2 9 31 2 9 31 2 9 31 2 17 32 2 17 32 2 17 32 5 33 34 5 33 34 5 33 34 10 21 10 21 6 12 6 12 26 42 26 42 27 43 27 43 25 44 25 44 25 45 25 45 23 44 23 44 24 45 24 45 46 47 48 46 47 179.3672 -14.4382 -51.1434 115.0512 66.8044 -127.001 -9.282 168.0721 -143.2002 34.154 98.347 -84.2988 -105.8811 17.237 136.5928 9.3432 131.7885 -107.1711 51.7588 168.2941 -71.0209 -176.2645 -63.4186 62.429 -98.4985 24.0779 143.1763 -168.635 75.4317 -51.2766 -4.226 -120.1593 113.1324 -10.3559 167.5985 -177.1818 0.7726 -167.73 9.7941 -0.8469 176.6772 0.5306 -176.8532 -0.0203 -179.0239 -34.287 148.2574 178.7292 1.2736 -11.235 169.9503 -176.7786 4.4066 -74.3317 164.448 47.8926 163.4978 42.2776 -74.2779 49.6306 -71.5897 171.8549 -161.1796 -42.2904 82.386 -37.2922 81.5969 -153.7266 76.7391 -164.3717 -39.6953 -149.8362 88.8672 -34.2992 -32.1556 -153.4521 83.3815 83.8851 -37.4114 -160.5779 -176.1715 61.3213 -61.0142 -58.3698 179.123 56.7876 64.2303 -58.277 179.3876 -0.4866 178.5223 177.3638 -3.6273 -178.7695 0.0551 2.3632 -178.8121 177.5933 -1.3736 0.3864 -178.5805 -177.448 3.7755 -0.2969 -179.0735 -0.1615 -179.9046 178.7846 -0.9585 -0.0191 -179.8155 178.7357 -1.0608 -0.1281 179.6142 179.8849 -0.3728 0.2219 -179.9826 -179.7912 0.0043 177.1548 -62.5306 56.6155 -2.8319 117.4827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 392.2587999999998 AuxInfo=1/0/N:28,26,27,23,24,17,19,25,22,16,20,14,13,18,21,15,11,10,12,9,5,4,3,6,7,8,2,1/E:(2,3)(4,5)(25,26)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3,14.3,15.3,18.2,24.1,25.1,26.1/rA:48SOOOOO1O1O1NN2NNCCCCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;;;;s1;s3;s4s13;s2s9s13;s2s14;s5s16;s9s11;s9s10;s10s18;s6s12s20;s1;s22;s22;;s23s25;s24s25;s25;s13;s14;s15;s16;s17;s17;s3;s4;s19;s5;s11;s11;s12;s23;s24;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.583196 0.000000 7.625941 3.544574 0.000000 10.416622 3.421820 3.267902 0.000000 9.990334 3.651977 5.283312 3.650111 0.000000 3.000428 6.605107 5.086334 8.165319 8.648541 0.000000 1.451995 9.184024 8.656808 11.226949 10.353901 4.311323 0.000000 1.439260 8.960947 7.485963 10.342316 10.097219 3.164912 2.495243 0.000000 6.362115 2.343506 2.738880 4.627232 4.995525 4.262556 7.114261 6.720328 0.000000 4.692060 4.066735 4.590365 6.520385 5.769738 3.654894 5.133472 5.294285 2.283442 0.000000 5.787624 4.482447 2.748019 5.782788 7.135227 2.918653 6.932250 5.928527 2.485599 3.666176 0.000000 1.749425 6.863290 6.246966 8.879309 8.396180 2.271307 2.481173 2.592700 4.690435 2.947925 4.514837 0.000000 8.442602 2.384607 1.423498 2.366112 4.498081 5.992300 9.347037 8.482928 2.569623 4.717653 3.457868 6.904452 0.000000 9.080019 2.418851 2.460784 1.428223 3.098742 6.954389 9.841986 9.074920 3.322181 5.104809 4.763119 7.509124 1.548841 0.000000 7.802958 1.434040 2.438496 3.537550 4.617948 5.504731 8.588886 8.099709 1.477209 3.698876 3.116404 6.154031 1.560320 2.464426 0.000000 9.226541 1.458669 3.602451 2.443940 2.398675 7.340663 9.811566 9.435520 3.238303 4.791406 5.287979 7.545209 2.453057 1.544639 2.395580 0.000000 8.896165 2.424887 4.465137 3.576484 1.429855 7.470088 9.292507 9.121766 3.664694 4.479854 5.945521 7.236987 3.642392 2.580104 3.402600 1.535037 0.000000 5.324181 3.717346 2.860921 5.544682 6.186727 2.917738 6.269016 5.613999 1.409726 2.313191 1.393011 3.788111 3.304687 4.300235 2.593441 4.537204 4.921623 0.000000 5.981221 2.753244 3.959256 5.418213 4.745120 4.545672 6.462344 6.497541 1.441588 1.329208 3.627827 4.237070 3.737483 4.026258 2.598601 3.533514 3.369380 2.280605 0.000000 4.111156 4.522333 4.054826 6.597438 6.559067 2.354915 4.922870 4.568831 2.254929 1.406666 2.533835 2.459984 4.521215 5.246995 3.701603 5.294062 5.291075 1.416917 2.199387 0.000000 2.780337 5.971340 5.025127 7.839569 7.852327 1.233171 3.814804 3.240630 3.668539 2.545509 3.128323 1.396847 5.741724 6.523557 5.067770 6.703307 6.647164 2.547741 3.608265 1.459333 0.000000 1.712030 9.160194 8.161550 11.129219 11.068759 3.110651 2.590245 2.608313 6.886156 5.493826 5.887572 2.755571 8.969023 9.837289 8.249970 9.992612 9.868321 5.715994 6.706150 4.699379 3.323018 0.000000 2.695353 9.911147 9.278736 12.155739 11.924486 4.318720 2.899445 3.799998 7.731389 6.208932 6.902073 3.651221 9.966137 10.837096 9.091607 10.842096 10.678988 6.664815 7.424667 5.603546 4.370496 1.402979 0.000000 2.709404 9.209858 7.801419 10.931851 11.327720 2.786421 3.881826 3.064119 6.890392 5.924580 5.416160 3.465080 8.714018 9.732645 8.134021 10.054688 10.124109 5.580205 7.002213 4.858427 3.494263 1.399632 2.423858 0.000000 4.516647 10.692815 9.695772 12.761430 13.166598 4.876726 5.177757 5.215671 8.497809 7.531843 7.066232 5.279849 10.446100 11.572749 9.665196 11.733161 11.867731 7.284931 8.565256 6.612844 5.428898 2.804865 2.425627 2.426010 0.000000 3.992142 10.646880 9.986941 12.929248 12.940187 5.067060 4.286280 4.957421 8.491334 7.192553 7.433177 4.837612 10.658315 11.658641 9.760701 11.676786 11.645972 7.387085 8.320312 6.492931 5.316297 2.424202 1.391671 2.799839 1.408976 0.000000 4.005019 9.999368 8.631384 11.786624 12.395458 3.845222 5.008279 4.420460 7.735126 6.952078 6.077557 4.702324 9.498234 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11.328755 6.877713 7.480653 5.751860 4.555106 1.404187 0.000000 2.843153 9.506159 8.511033 11.193781 12.101326 3.130860 4.130790 3.227845 7.212065 6.127785 5.875298 3.653418 9.212835 10.035916 8.438759 10.529967 11.046338 5.944890 7.243928 5.141090 3.756595 1.401569 2.478021 0.000000 4.677591 10.965766 10.429163 13.123675 13.885805 5.255649 5.393001 5.436771 8.873823 7.747752 7.659233 5.468317 10.973782 11.884255 10.001346 12.167698 12.692468 7.716105 8.829732 6.931565 5.719803 2.792996 2.466891 2.470127 0.000000 4.129520 10.768064 10.598862 13.090999 13.546090 5.397333 4.453637 5.192382 8.731835 7.302377 7.890339 4.982899 11.021068 11.788398 9.948574 11.964354 12.328873 7.696201 8.461341 6.715064 5.547247 2.405616 1.410780 2.840440 1.421495 0.000000 4.149244 10.356817 9.417441 12.205758 13.190056 4.224958 5.241327 4.594798 8.152254 7.206090 6.685956 4.896743 10.098398 11.040947 9.273212 11.475863 12.075854 6.888675 8.257763 6.208818 4.923060 2.402732 2.835525 1.413502 1.419524 2.445505 0.000000 6.195481 12.040554 11.521741 14.289296 15.131560 6.548914 6.855343 6.907928 10.042653 9.061914 8.727572 6.927793 12.055257 13.058917 11.066572 13.303156 13.901682 8.896245 10.073315 8.227473 7.087393 4.311057 3.853237 3.861760 1.518077 2.549454 2.556412 0.000000 9.574853 2.739501 2.113123 2.591741 4.703498 6.981465 10.521241 9.743461 3.469752 5.723127 4.165727 7.902191 1.110592 2.156438 2.171402 2.674526 4.180048 4.237240 4.632505 5.531540 6.761505 10.163642 11.060863 9.997423 11.654499 11.767883 10.790289 12.650951 0.000000 8.244421 2.872811 2.706971 2.123938 2.999877 6.423222 8.924671 8.317643 2.906275 4.316148 4.485362 6.620113 2.174846 1.110446 2.747548 2.192107 2.668192 3.849046 3.331568 4.568540 5.828660 9.349453 10.272714 9.495149 11.444106 11.282213 10.591033 12.695524 3.077585 0.000000 8.045870 2.095634 2.977556 4.517235 5.634366 5.562495 8.922841 8.541853 2.109644 4.187679 3.028009 6.312204 2.222064 3.365497 1.104432 3.258719 4.517016 2.820606 3.235804 3.988623 5.230627 8.399742 9.120802 8.330936 9.704047 9.740679 9.017440 10.654642 2.421458 3.823038 0.000000 10.467005 2.123891 4.207817 2.619909 2.698268 8.442387 11.064021 10.838683 4.217924 5.998739 6.013112 8.678622 2.805237 2.177067 3.054846 1.108363 2.180519 5.499986 4.678811 6.421242 7.846200 11.278978 12.002349 11.415799 12.990288 12.837186 12.300338 14.065000 2.645673 3.082365 3.636313 0.000000 10.087787 2.797589 5.809073 4.296225 2.155239 8.781708 10.314061 10.655056 4.645922 5.511595 7.002720 8.319023 4.526415 3.531297 4.151576 2.199290 1.105671 6.035763 4.297626 6.444264 7.868462 11.095000 11.635783 11.538737 13.027791 12.600469 12.514630 14.196382 4.835640 3.726093 4.892555 2.537942 0.000000 8.693807 2.778915 4.911451 3.779799 2.081255 7.515627 8.961389 9.116232 3.688980 4.303840 6.008846 6.992474 3.935123 2.804415 3.655724 2.184586 1.102672 4.954247 3.216753 5.221987 6.580075 9.869892 10.525845 10.321824 12.018354 11.591842 11.411855 13.285146 4.617914 2.465403 4.643868 3.102198 1.800465 0.000000 8.718827 4.332063 0.990076 2.746837 5.406447 6.130081 9.819889 8.497441 3.788179 5.683107 3.655202 7.290756 2.002475 2.653202 3.340890 4.057703 5.197836 3.984755 4.960736 5.180244 6.112688 9.489971 10.605309 9.210959 11.217436 11.411707 10.148953 12.322669 2.445556 2.851596 3.872704 4.441699 6.156683 5.239069 0.000000 10.594732 4.089444 3.978033 0.994008 2.350086 8.678327 11.261290 10.575233 5.063246 6.640510 6.451988 8.993855 3.288147 1.982650 4.360979 2.708884 3.069456 6.058844 5.546164 6.916536 8.174518 11.704208 12.642057 11.787626 13.742054 13.628463 12.853008 14.952167 3.496993 2.376118 5.254423 2.811202 4.018024 3.527383 3.626741 0.000000 6.769872 2.506800 4.736374 5.152848 4.459692 5.649917 7.063854 7.478067 2.197208 2.161029 4.581459 4.976547 3.986911 3.745855 2.880253 3.247593 3.132959 3.298876 1.083922 3.246784 4.612590 7.718017 8.261774 8.221318 9.712077 9.255373 9.222044 10.941072 4.810596 3.357140 3.594042 4.242352 3.384050 2.466966 5.446671 5.321725 0.000000 11.469676 4.253293 6.143258 3.581123 0.988362 10.031854 11.785572 11.771424 5.973053 7.080055 8.053159 9.771822 5.003466 3.631742 5.322296 2.917920 2.045101 7.279702 5.891063 7.845548 9.231617 12.627220 13.323360 12.977164 14.697345 14.348196 14.034217 15.913734 5.167746 3.904226 6.169621 2.855831 2.272490 2.845191 6.126534 2.873382 5.160681 0.000000 6.778828 4.396851 1.966058 5.002923 6.943761 3.810768 8.035217 6.779548 2.741186 4.353089 1.025359 5.388358 2.889430 4.147714 2.934004 5.019294 6.165689 2.061089 4.053185 3.353523 4.033141 7.161402 8.229346 6.767734 8.592680 8.878938 7.565044 9.625751 3.475560 4.135463 2.934670 5.604628 6.910740 5.965285 2.765380 5.851088 4.927727 7.713573 0.000000 5.305329 5.474921 3.648250 6.590176 8.181117 2.172108 6.683830 5.358908 3.325231 4.015588 1.027148 4.127993 4.479006 5.587639 4.089239 6.317907 7.266386 2.010048 4.260467 2.671114 2.738331 5.474740 6.577649 4.999761 6.852996 7.183205 5.795405 7.922397 5.152528 5.347090 3.992136 7.033723 7.936941 6.861429 4.402899 7.355942 5.305171 9.004474 1.778490 0.000000 2.449543 6.512329 6.748475 8.452962 8.400609 3.268680 2.689592 3.518927 4.506517 2.403303 4.932623 1.030462 6.931955 7.148350 5.973754 7.340650 7.345673 3.939716 3.733496 2.526478 2.104246 3.705803 4.289167 4.592502 6.216480 5.555538 5.791385 7.661761 7.927649 6.394583 6.340713 8.384838 7.745064 6.431126 7.468252 8.752163 4.432246 9.259164 5.802219 4.772842 0.000000 2.904891 10.016161 10.171779 12.314482 12.379973 5.165873 2.538785 4.301286 8.024435 6.177560 7.708808 3.820464 10.478453 10.982176 9.379935 11.096018 11.210415 7.169170 7.443458 5.926638 4.852109 2.173365 1.094759 3.457456 3.470199 2.199021 3.929747 4.746826 11.346872 10.341468 9.390027 12.058249 11.460658 10.360856 10.958788 12.714583 8.121169 13.191323 8.711192 7.151668 4.085484 0.000000 2.959110 9.179347 7.810890 10.549238 11.649821 2.550963 4.478650 2.867339 6.823860 5.946106 5.281604 3.600934 8.639237 9.473370 8.023147 10.106358 10.680549 5.488298 6.995549 4.818902 3.429079 2.172145 3.458143 1.093277 3.471007 3.933276 2.200314 4.754845 9.431485 8.923036 7.967783 10.986436 11.261498 9.972263 8.443424 11.162194 8.023676 12.548627 6.093293 4.344746 4.614859 4.342149 0.000000 4.982942 11.411139 11.493706 13.911920 14.219259 6.397359 5.021594 6.136126 9.484996 7.985430 8.793267 5.795845 11.830717 12.574136 10.680321 12.648681 12.959943 8.532903 9.128993 7.526242 6.445161 3.402679 2.168912 3.936773 2.182157 1.096340 3.440040 2.751164 12.559672 12.082666 10.444997 13.509188 13.155170 12.226651 12.333447 14.428382 9.849254 14.990926 9.795268 8.137303 6.242590 2.530538 5.029588 0.000000 5.011475 10.708243 9.486314 12.394899 13.607241 4.565427 6.228096 5.221231 8.514316 7.824661 6.786282 5.661436 10.258347 11.299596 9.534166 11.812153 12.525048 7.198030 8.787205 6.705395 5.466913 3.398402 3.931206 2.168951 2.179388 3.439466 1.095681 2.762450 10.883001 10.910220 9.213307 12.585262 13.004242 11.917912 10.180295 13.098551 9.789324 14.448735 7.581183 5.843600 6.610241 5.025385 2.529436 4.347026 0.000000 6.689968 12.275325 11.479892 14.355294 15.409121 6.659255 7.539771 7.206392 10.255071 9.475468 8.710082 7.385772 12.102677 13.186924 11.210141 13.516114 14.213981 9.046157 10.430833 8.514112 7.370566 4.830766 4.646261 4.073355 2.180699 3.470973 2.661943 1.102923 12.650209 12.864553 10.755348 14.241692 14.559585 13.638024 12.244825 15.066419 11.348278 16.197714 9.542243 7.856100 8.203877 5.625678 4.780749 3.822282 2.406270 0.000000 6.677609 11.850596 11.602998 14.315849 15.076399 6.866138 7.257211 7.561811 9.996812 9.072748 8.809330 7.184353 12.023319 13.050853 10.946633 13.179345 13.788936 8.938494 10.013307 8.314345 7.310615 4.817960 4.216450 4.495962 2.176445 2.886709 3.272380 1.106235 12.564062 12.753053 10.461256 13.896268 14.007244 13.221924 12.450939 14.984301 10.825842 15.813726 9.717931 8.087490 7.843568 5.006216 5.405102 2.841224 3.504725 1.784582 0.000000 6.662782 12.996963 12.509809 15.247828 16.010568 7.406316 7.149727 7.348596 10.978568 9.861694 9.722479 7.593341 13.050039 14.007294 12.052216 14.248023 14.784830 9.838876 10.930434 9.086075 7.895870 4.822424 4.191954 4.523885 2.177583 2.849032 3.307154 1.105786 13.677543 13.598674 11.676632 15.037840 15.070154 14.127039 13.299886 15.884602 11.778246 16.802843 10.631509 8.905571 8.285677 4.961688 5.450741 2.767566 3.561260 1.785502 1.778897 0.000000 0.3817046 0.0590181 0.0563311 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= 302 302 302 302 302 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 22578 NPrTT= 115128 LenC2= 16577 LenP2D= 49892. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 8.44D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 299 299 299 299 299 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1762.53521188584 -1762.32157602960 0.213635856237 -1763.05475124278 -0.733175213179 -1763.05090874260 0.003842500175 -1763.22671199932 -0.175803256718 -1763.31383975544 -0.087127756115 -1763.31765223084 -0.003812475406 -1763.31866453163 -0.001012300788 -1763.31873842438 -0.000073892755 -1763.31874190449 -0.000003480105 -1763.31868392319 0.000057981303 -1763.31868722275 -0.000003299567 -1763.31868600153 0.000001221227 -1763.31868750628 -0.000001504758 -1763.31868754157 -0.000000035285 -1763.31868754214 -0.000000000576 -1763.31868754236 -0.000000000221 -1763.31868754241 -0.000000000050 -1763.31868754 18 1.758259751094e+03 -9.862024631691e+03 3.479714088724e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345334 IEndB= 345334 NGot= 939524096 MDV= 939303315 LenX= 939303315 LenY= 939195290 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. 2.99488172e+00 -8.63520646e-01 -2.44530366e+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 16 8 8 8 8 8 8 8 7 7 7 7 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 0.042825623 -0.078305198 -0.073235553 -0.002581774 -0.016968755 -0.005868915 -0.015629037 0.018916346 -0.006011659 0.019966575 0.013315489 -0.016068444 0.019350114 0.017564245 0.011625011 -0.021089955 0.031884088 -0.058652137 -0.045713262 -0.069368139 0.158276004 0.010025114 0.190517731 -0.022861477 -0.014900044 0.006298508 0.006856517 -0.002297597 -0.001334782 0.006755870 -0.005109248 0.007259858 0.006391176 0.049915628 -0.026996120 0.000127570 0.000601388 -0.007257746 0.003525478 0.003003290 -0.011080991 -0.000038687 -0.004525365 -0.012929359 -0.008971202 -0.001973914 -0.003427652 0.010139864 -0.008279183 0.000820394 0.000256079 -0.000554153 -0.002790666 -0.007697101 -0.001429669 0.006909854 -0.014291270 0.002421799 -0.003482877 0.004276775 0.019902080 -0.022285205 0.040593982 -0.038150622 -0.027410570 -0.049504019 0.002597645 -0.006487107 0.019902307 0.010614489 0.019371732 -0.005686892 -0.003931983 -0.003270276 -0.004024686 -0.000325808 0.000966025 -0.002533376 0.000145476 0.000487013 0.001151764 -0.007812159 -0.005076781 -0.009467261 0.004053626 -0.005256938 0.009178617 -0.005582557 -0.006040524 0.000458681 -0.003384159 0.010809369 0.003067031 -0.000295582 0.008290117 0.004603069 -0.002656260 -0.003384767 -0.001997358 -0.001212769 -0.005771610 -0.005291084 0.000377206 0.001471610 -0.000298666 0.003410519 0.000823807 0.002215776 0.001191001 -0.002001174 0.002141133 0.006061670 -0.003512115 0.000760304 0.008280438 -0.001169650 -0.000292673 -0.001628356 -0.007906506 0.004504988 -0.007305321 0.004353115 -0.003106552 0.001120430 0.001715543 -0.000314128 -0.003749024 -0.003837426 0.003272134 -0.003228175 -0.003794335 0.001333382 -0.000402487 0.001490626 -0.004148929 0.001460727 0.002541834 -0.002320658 0.000159321 -0.004057792 -0.000131824 -0.003735697 -0.000602241 0.001401042 0.190517731 0.026846943 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1763.41216754336 -1763.41218159392 -0.000014050555 -1763.41218103451 0.000000559404 -1763.41218166338 -0.000000628872 -1763.41218177331 -0.000000109931 -1763.41218178823 -0.000000014920 -1763.41218179013 -0.000000001894 -1763.41218179015 -0.000000000024 -1763.41218179021 -0.000000000058 -1763.41218179020 0.000000000006 -1763.41218179 10 1.756211885105e+03 -9.718504791155e+03 3.409411236634e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345334 IEndB= 345334 NGot= 939524096 MDV= 939303315 LenX= 939303315 LenY= 939195290 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-0.207103 -0.176167 -0.077852 -0.065352 -0.049479 -0.045549 -0.038150 -0.021209 -0.009792 0.001695 0.010382 0.030989 0.032050 0.044734 0.060204 0.071945 0.076949 0.082211 0.086435 0.088212 0.090748 0.092693 0.096035 0.100670 0.106443 0.108921 0.115683 0.125184 0.126237 0.132253 0.137404 0.146861 0.148657 0.151978 0.156347 0.157764 0.165706 0.171880 0.174507 0.179410 0.180600 0.193432 0.195187 0.197955 0.208028 0.220820 0.223705 0.229519 0.238821 0.241947 0.249590 0.257840 0.261661 0.266573 0.272312 0.277415 0.281649 0.283691 0.293935 0.304827 0.307371 0.309350 0.312530 0.318271 0.328410 0.334681 0.337878 0.343066 0.344979 0.348991 0.352503 0.360969 0.363436 0.366746 0.370552 0.375427 0.378317 0.384487 0.389551 0.395493 0.398835 0.400052 0.402290 0.410627 0.413474 0.417332 0.420671 0.431766 0.437420 0.450590 0.457106 0.470359 0.480384 0.485037 0.485965 0.491438 0.494170 0.506558 0.511904 0.513568 0.527568 0.532143 0.554498 0.567908 0.572427 0.592794 0.602014 0.608223 0.614046 0.621221 0.625420 0.631688 0.638935 0.647707 0.652511 0.663483 0.664272 0.693733 0.707832 0.710076 0.727222 0.733709 0.738998 0.748796 0.751127 0.763217 0.775921 0.782626 0.792525 0.800218 0.804806 0.808740 0.813188 0.821054 0.840387 0.857245 0.862354 0.876308 0.877755 0.887132 0.894027 0.901647 0.918203 0.922535 0.935593 0.938820 0.955554 0.960981 0.971481 0.981752 0.986391 0.988128 1.008294 1.010011 1.017571 1.025634 1.040420 1.046957 1.060203 1.071783 1.085511 1.091784 1.095991 1.100080 1.114117 1.125862 1.148169 1.174009 1.191290 1.194071 1.213326 1.239285 1.243900 1.267120 1.274845 1.299904 1.334728 1.349157 1.358176 1.410440 1.430956 1.451717 1.467888 1.535302 1.600035 1.620966 1.695025 1.718685 1.738064 1.772219 5.068246 5.104659 5.146844 7.395899 22.283911 22.326376 22.392906 22.467615 22.486798 22.522611 22.544379 22.563563 22.576147 22.591535 22.604743 22.608169 22.646983 22.694160 22.728531 22.771966 31.465048 31.486284 31.520550 31.563676 41.424728 41.440314 41.466296 41.481074 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194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 0.74104 1.22736 0.97798 1.00488 1.14434 0.58064 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0.04561 -0.03531 -0.16261 1.17439 0.81407 0.75178 0.55420 0.84278 0.87198 0.89732 0.19693 0.21781 0.01503 1.17440 0.81405 0.75344 0.55532 0.83189 0.85613 0.92096 0.15389 0.13097 0.22277 1.17419 0.81433 0.72336 0.73374 0.90448 0.92192 0.90751 0.19219 0.22208 0.20844 0.51103 0.23939 0.51069 0.23929 0.51442 0.20369 0.51365 0.24222 0.51346 0.25180 0.51406 0.24581 0.47406 0.14112 0.47356 0.15869 0.51121 0.21498 0.48541 0.15027 0.47614 0.16253 0.47403 0.16657 0.46963 0.14679 0.50621 0.20241 0.50382 0.19417 0.51440 0.24464 0.51496 0.24290 0.51094 0.26087 0.50673 0.25722 0.50710 0.25765 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 S O O O O O O O N N N N 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 1.009373 -0.266348 -0.489318 -0.445111 -0.462483 -0.331458 -0.545215 -0.492101 -0.212548 -0.097980 -0.633944 -0.692968 -0.095290 -0.156521 -0.096375 -0.066152 -0.388112 0.287957 -0.226674 -0.100493 0.328803 -0.060520 -0.262361 -0.178640 0.455328 -0.336271 -0.413818 -0.802233 0.249579 0.250019 0.281891 0.244136 0.234734 0.240126 0.384821 0.367752 0.273819 0.364315 0.361330 0.359408 0.383578 0.291378 0.302010 0.240957 0.242133 0.228194 0.236046 0.235250 0.00000 3.43429978e+00 -1.71742965e+00 -1.99335860e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.7291 -4.3653 -5.0666 10.9965 -99.6263 -175.4168 -176.4233 12.3705 26.0507 -10.3503 50.8625 -24.9280 -25.9345 12.3705 26.0507 -10.3503 317.0973 47.2145 -167.4552 31.8191 -172.4404 -55.6118 62.8888 5.4636 -46.3953 -7.9254 -15817.1288 -1354.1116 -2485.0660 -219.6190 1288.4864 -48.2970 -121.9428 199.9418 -130.5934 -3452.4442 -3716.1211 -578.5450 -247.7509 55.9727 -89.3127 0 -1763.4121818 3.69E-9 1.93E-5 37.8150467,-18.5333791,-19.2816676,9.1971322,19.3680949,-7.6951608 C01 [X(C16H20N4O7S1)] 3.4342998 -1.7174297 -1.9933586 @ -0.000025609 0.000009542 0.000024201 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-0.000008883 0.000004571 -0.000006234 0.000005434 -0.000008955 -0.000008554 0.000004862 0.000002828 0.000007226 0.000006559 -0.000005869 0.000000860 -0.000006362 0.000000835 -0.000005479 0.000002466 -0.000010873 -0.000012500 -0.000010925 0.000001225 0.000016307 0.000008541 0.000008825 0.000004054 0.000017565 -0.000001988 -0.000001375 -0.000002296 0.000006314 -0.000001677 -0.000001812 0.000012892 0.000036527 -0.000000679 0.000012318 0.000012112 -0.000000441 -0.000004418 -0.000009146 -0.000000366 0.000001291 -0.000006306 -0.000003123 0.000001728 0.000003196 0.000005661 -0.000000295 -0.000001892 -0.000007326 0.000000083 0.000007872 0.000000752 -0.000003545 0.000011798 0.000000488 0.000008235 0.000008594 -0.000017038 0.000008286 -0.000006533 -0.000003513 392.2587999999998 AuxInfo=1/0/N:28,26,27,23,24,17,19,25,22,16,20,14,13,18,21,15,11,10,12,9,5,4,3,6,7,8,2,1/E:(2,3)(4,5)(25,26)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3,14.3,15.3,18.2,24.1,25.1,26.1/rA:48SOOOOO1O1O1NN2NNCCCCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;;;;s1;s3;s4s13;s2s9s13;s2s14;s5s16;s9s11;s9s10;s10s18;s6s12s20;s1;s22;s22;;s23s25;s24s25;s25;s13;s14;s15;s16;s17;s17;s3;s4;s19;s5;s11;s11;s12;s23;s24;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000234624 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C16H20N4O7S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 392.2587999999998 0 1 AuxInfo=1/0/N:28,26,27,23,24,17,19,25,22,16,20,14,13,18,21,15,11,10,12,9,5,4,3,6,7,8,2,1/E:(2,3)(4,5)(25,26)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3,14.3,15.3,18.2,24.1,25.1,26.1/rA:48SOOOOO1O1O1NN2NNCCCCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;;;;s1;s3;s4s13;s2s9s13;s2s14;s5s16;s9s11;s9s10;s10s18;s6s12s20;s1;s22;s22;;s23s25;s24s25;s25;s13;s14;s15;s16;s17;s17;s3;s4;s19;s5;s11;s11;s12;s23;s24;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4314.inp" -scrdir="/scratch/" chk=000234624-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 000234624 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 32 16 16 16 16 16 16 16 14 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000221 0.000067 0.104605 0.024982 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.516820e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2789.4695061726 328 764 328 108 108 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 392.2587999999998 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2.798223 5.674051 7.258753 2.926283 7.135033 6.034704 2.467451 3.660888 0.000000 1.833710 6.792683 6.567838 8.599014 8.891312 2.359085 2.684787 2.838411 4.589354 2.824499 4.476993 0.000000 8.601421 2.378929 1.451349 2.440100 4.359979 6.140367 9.518832 8.750271 2.564448 4.756912 3.483846 6.931997 0.000000 9.011347 2.418423 2.517509 1.453442 2.905385 6.942515 9.745952 9.140821 3.125789 4.929750 4.633266 7.331198 1.533664 0.000000 7.811118 1.470748 2.498595 3.700962 4.692391 5.510512 8.620889 8.227746 1.482990 3.692319 3.080299 6.045083 1.554165 2.405074 0.000000 9.443036 1.503282 3.720995 2.520179 2.415870 7.557818 10.008696 9.814255 3.326612 4.974259 5.322538 7.663901 2.378014 1.543099 2.426024 0.000000 9.596433 2.503754 4.925728 3.344164 1.483751 8.171587 9.933476 10.019993 4.071773 5.098029 6.334421 7.850769 3.741333 2.563038 3.616024 1.532150 0.000000 5.380936 3.751951 3.089372 5.427666 6.459512 2.952589 6.399011 5.739655 1.403166 2.322330 1.373053 3.726274 3.359275 4.173035 2.572487 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12.052217 14.248023 14.784830 9.838875 10.930434 9.086075 7.895871 4.822424 4.191955 4.523886 2.177584 2.849033 3.307154 1.105787 13.677544 13.598675 11.676633 15.037841 15.070154 14.127039 13.299885 15.884602 11.778247 16.802843 10.631510 8.905571 8.285677 4.961687 5.450741 2.767567 3.561260 1.785502 1.778897 0.000000 C16H20N4O7S 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 0 392.2587999999998 AuxInfo=1/0/N:28,26,27,23,24,17,19,25,22,16,20,14,13,18,21,15,11,10,12,9,5,4,3,6,7,8,2,1/E:(2,3)(4,5)(25,26)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3,14.3,15.3,18.2,24.1,25.1,26.1/rA:48SOOOOO1O1O1NN2NNCCCCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;;;;s1;s3;s4s13;s2s9s13;s2s14;s5s16;s9s11;s9s10;s10s18;s6s12s20;s1;s22;s22;;s23s25;s24s25;s25;s13;s14;s15;s16;s17;s17;s3;s4;s19;s5;s11;s11;s12;s23;s24;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3817045 0.0590181 0.0563311 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= 22578 NPrTT= 115128 LenC2= 16577 LenP2D= 49892. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 8.44D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 299 299 299 299 299 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1762.59120449935 -1761.70006362710 0.891140872256 -1762.77429195226 -1.074228325166 -1763.09770981758 -0.323417865322 -1763.27992268191 -0.182212864323 -1763.37113872857 -0.091216046658 -1763.40503242045 -0.033893691882 -1763.41079579440 -0.005763373952 -1763.41208963510 -0.001293840697 -1763.41215997972 -0.000070344626 -1763.41218093896 -0.000020959240 -1763.41222068628 -0.000039747320 -1763.41222289009 -0.000002203812 -1763.41222127279 0.000001617307 -1763.41222417932 -0.000002906534 -1763.41222472507 -0.000000545744 -1763.41222475882 -0.000000033752 -1763.41222476011 -0.000000001290 -1763.41222476038 -0.000000000276 -1763.41222476045 -0.000000000065 -1763.41222476038 0.000000000065 -1763.41222476 21 1.756211601766e+03 -9.718504189253e+03 3.409410856554e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 345874 IEndB= 345874 NGot= 939524096 MDV= 939302775 LenX= 939302775 LenY= 939194750 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523284 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= 600000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.38D-14 1.00D-09 XBig12= 5.11D+02 9.29D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.38D-14 1.00D-09 XBig12= 1.93D+02 2.51D+00. 144 vectors produced by pass 2 Test12= 2.38D-14 1.00D-09 XBig12= 1.24D+00 9.41D-02. 144 vectors produced by pass 3 Test12= 2.38D-14 1.00D-09 XBig12= 1.03D-03 2.64D-03. 121 vectors produced by pass 4 Test12= 2.38D-14 1.00D-09 XBig12= 1.89D-07 2.53D-05. 15 vectors produced by pass 5 Test12= 2.38D-14 1.00D-09 XBig12= 1.73D-11 4.49D-07. 3 vectors produced by pass 6 Test12= 2.38D-14 1.00D-09 XBig12= 4.42D-15 9.86D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 715 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 261.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 355.893 -13.079 236.876 -11.166 -17.060 192.439 501.519 -8.458 499.506 -19.738 -84.201 417.733 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6366.400S 2017-12-18T14:15:15.000+01:00 -88.30200 -18.81301 -18.80768 -18.80762 -18.79259 -18.75642 -18.75403 -18.73364 -14.06767 -14.02865 -14.00884 -13.99856 -10.03119 -10.00506 -9.99749 -9.98889 -9.98823 -9.98757 -9.98462 -9.95819 -9.94967 -9.93104 -9.92491 -9.92174 -9.92135 -9.91729 -9.91619 -9.90026 -7.89184 -5.91137 -5.91078 -5.90885 -1.00200 -0.97633 -0.97339 -0.97092 -0.95948 -0.94705 -0.93401 -0.87286 -0.84714 -0.82433 -0.81346 -0.79777 -0.74598 -0.72753 -0.72383 -0.69063 -0.68393 -0.66168 -0.65073 -0.61795 -0.59336 -0.58625 -0.57201 -0.56434 -0.54639 -0.53381 -0.52441 -0.52227 -0.51677 -0.49776 -0.48934 -0.48235 -0.47780 -0.45917 -0.45160 -0.44804 -0.43271 -0.43140 -0.42478 -0.41991 -0.41745 -0.41100 -0.40157 -0.39762 -0.39291 -0.39168 -0.38861 -0.38449 -0.38193 -0.37184 -0.35180 -0.34937 -0.34735 -0.34668 -0.33909 -0.33034 -0.32664 -0.32414 -0.31203 -0.30404 -0.28938 -0.27921 -0.26551 -0.25723 -0.25690 -0.25216 -0.24397 -0.24233 -0.24004 -0.23642 -0.23324 -0.23200 -0.22602 -0.22200 -0.20710 -0.17617 -0.07785 -0.06535 -0.04948 -0.04555 -0.03815 -0.02120 -0.00979 0.00170 0.01038 0.03099 0.03204 0.04473 0.06020 0.07194 0.07695 0.08221 0.08643 0.08821 0.09075 0.09269 0.09603 0.10067 0.10644 0.10892 0.11568 0.12518 0.12623 0.13226 0.13740 0.14686 0.14866 0.15198 0.15634 0.15775 0.16571 0.17188 0.17450 0.17941 0.18059 0.19344 0.19519 0.19795 0.20803 0.22081 0.22371 0.22951 0.23884 0.24193 0.24956 0.25785 0.26165 0.26657 0.27231 0.27740 0.28163 0.28368 0.29394 0.30482 0.30737 0.30935 0.31253 0.31828 0.32840 0.33469 0.33788 0.34306 0.34497 0.34898 0.35248 0.36095 0.36344 0.36673 0.37051 0.37541 0.37832 0.38445 0.38956 0.39547 0.39883 0.40005 0.40229 0.41061 0.41342 0.41732 0.42063 0.43178 0.43742 0.45059 0.45708 0.47036 0.48039 0.48503 0.48596 0.49143 0.49417 0.50656 0.51191 0.51356 0.52759 0.53212 0.55451 0.56790 0.57243 0.59279 0.60200 0.60823 0.61404 0.62122 0.62541 0.63168 0.63891 0.64772 0.65252 0.66352 0.66426 0.69373 0.70784 0.71007 0.72723 0.73371 0.73901 0.74879 0.75111 0.76321 0.77592 0.78263 0.79251 0.80021 0.80480 0.80874 0.81317 0.82105 0.84039 0.85724 0.86235 0.87630 0.87775 0.88713 0.89404 0.90165 0.91819 0.92253 0.93559 0.93881 0.95556 0.96098 0.97147 0.98175 0.98637 0.98812 1.00830 1.01003 1.01759 1.02562 1.04045 1.04695 1.06020 1.07177 1.08550 1.09177 1.09600 1.10008 1.11414 1.12585 1.14817 1.17400 1.19129 1.19408 1.21332 1.23926 1.24388 1.26712 1.27485 1.29990 1.33473 1.34914 1.35816 1.41045 1.43099 1.45170 1.46790 1.53530 1.60005 1.62097 1.69501 1.71867 1.73804 1.77222 5.06824 5.10465 5.14684 7.39590 22.28391 22.32637 22.39290 22.46761 22.48680 22.52261 22.54438 22.56356 22.57614 22.59153 22.60474 22.60816 22.64698 22.69416 22.72853 22.77196 31.46504 31.48627 31.52054 31.56367 41.42474 41.44031 41.46629 41.48107 41.50545 41.52915 41.57159 191.63698 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 S O O O O O O O N N N N 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 1.009427 -0.266367 -0.489230 -0.445101 -0.462469 -0.331471 -0.545215 -0.492135 -0.212574 -0.097982 -0.633870 -0.692973 -0.095395 -0.156468 -0.096419 -0.066315 -0.388104 0.287809 -0.226453 -0.100520 0.328860 -0.060467 -0.262493 -0.178606 0.455315 -0.336298 -0.413749 -0.802240 0.249589 0.250035 0.281942 0.244210 0.234736 0.240119 0.384812 0.367762 0.273683 0.364303 0.361326 0.359415 0.383580 0.291391 0.302038 0.240945 0.242130 0.228193 0.236043 0.235249 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S O O O O O O O N N N N C C C C C C C C C C C C C C C C 1.009427 -0.266367 -0.104418 -0.077339 -0.098166 -0.331471 -0.545215 -0.492135 -0.212574 -0.097982 0.086871 -0.309393 0.154194 0.093568 0.185523 0.177895 0.086751 0.287809 0.047231 -0.100520 0.328860 -0.060467 0.028898 0.123432 0.455315 -0.095353 -0.171618 -0.102755 0.00000 -3.38968148e+00 -2.16184517e+00 -1.59796999e+00 3.55892678e+02 -1.30790992e+01 2.36875838e+02 -1.11657611e+01 -1.70602537e+01 1.92438767e+02 -31.7526 -0.0017 0.0006 0.0012 1.7133 2.8136 9.3728 14.6825 20.0434 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -31.7334 14.6137 19.6641 27.6750 35.9370 41.7001 63.1271 69.5768 72.0767 77.8713 102.3273 120.4944 130.3827 136.1908 149.0074 165.6699 169.1843 189.7144 203.9981 213.2467 228.0223 241.8624 261.2262 268.1022 280.9810 298.5706 301.5408 314.0577 319.8537 346.4735 359.1853 378.6679 390.7194 407.2513 424.9246 440.6090 470.0784 476.9480 498.8252 514.7851 523.1040 555.1399 578.9057 584.3940 605.2221 615.5168 621.6401 628.5834 639.5989 650.0216 696.0278 708.9285 715.5279 730.7653 748.7116 766.9180 775.7856 782.8571 807.7011 820.7994 830.3912 844.6927 876.3640 901.6962 920.2342 942.7375 954.8532 956.3763 959.9536 980.9374 981.3715 986.5445 996.0279 1023.7511 1046.4053 1049.4688 1052.1251 1067.9670 1087.2868 1093.9304 1120.0358 1136.0191 1140.6728 1155.6359 1173.3317 1183.3958 1186.3775 1208.3929 1216.9537 1245.4517 1249.6908 1269.9814 1273.6755 1291.2810 1299.5382 1304.6083 1311.4584 1325.9655 1346.1483 1361.5162 1381.3621 1383.4967 1390.8014 1391.5813 1399.8750 1401.1354 1412.2157 1441.1998 1463.1304 1469.8823 1473.1480 1473.8027 1475.1390 1556.9302 1594.0615 1596.6207 1599.1426 1636.8236 2977.4791 2981.5027 2989.7313 3007.8314 3014.9782 3040.8991 3060.4917 3091.6312 3093.6802 3133.0979 3140.8123 3162.6841 3180.9665 3274.7854 3406.2823 3463.0603 3520.1696 3549.1689 3575.7415 3600.3926 1.0236 6.1390 5.6353 6.2870 6.1421 4.3900 5.6215 2.4457 6.5736 6.2292 6.6889 5.8949 9.2610 6.8699 4.3362 2.1255 3.3189 5.5804 4.8607 6.3518 8.4807 5.8912 6.6193 6.6921 5.1583 5.0080 4.5024 4.5412 4.4499 1.6855 2.4623 4.1494 5.8633 2.8466 10.1934 4.3311 4.8189 3.7525 3.3368 4.3762 1.1874 5.5888 2.7873 4.4750 1.6503 2.9986 6.0420 1.4987 3.9698 6.0747 4.0060 3.2522 4.2865 1.9489 1.3572 3.5669 4.9422 4.3746 9.8500 1.6358 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