Gaussian 09 GINC-KIMIK2073 CBGUSER 000103991 EM64L-G09RevD.01 29-Jul-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 491.2127415999996 0 1 AuxInfo=1/0/N:29,30,31,26,27,28,19,21,18,20,22,23,24,25,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,1/E:(1,2,3)(4,5,6)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26,27)(28,29,30)/rA:50SiFFFFFFFFFFFFFOOOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s1;s1;s1;s2s3;s18;s4s5s18;s1s19;s6s7s20;s8s9s22;s10s11s23;s12s13s14s24;s15;s16;s17;s26;s27;s28;s19;s19;s21;s21;s26;s26;s27;s27;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16163.inp" -scrdir="/scratch/" chk=000103991.chk nprocshared=4 mem=3GB #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 000103991 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 28 19 19 19 19 19 19 19 19 19 19 19 19 19 16 16 16 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 27.9769284 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 18 19 19 19 20 21 21 22 23 24 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 15 16 17 21 18 18 20 20 22 22 23 23 24 24 25 25 25 26 27 28 19 20 21 32 33 22 34 35 23 24 25 29 36 37 30 38 39 31 40 41 42 43 44 45 46 47 48 49 50 1.6811 1.6803 1.6808 1.8693 1.3612 1.3566 1.3613 1.3657 1.3633 1.3641 1.3657 1.3621 1.3564 1.3646 1.3524 1.348 1.3497 1.4208 1.4203 1.4203 1.5296 1.523 1.5371 1.0969 1.0955 1.5229 1.0966 1.0968 1.5221 1.5212 1.5087 1.5139 1.0968 1.0967 1.5138 1.097 1.0969 1.5138 1.0969 1.0969 1.0951 1.0951 1.0936 1.0951 1.095 1.0936 1.0951 1.095 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 15 15 15 16 16 17 1 1 1 2 2 2 3 3 19 18 18 18 21 21 32 4 4 4 5 5 18 1 1 1 19 19 34 6 6 6 7 7 20 8 8 8 9 9 22 10 10 10 11 11 23 12 12 12 13 13 14 15 15 15 29 29 36 16 16 16 30 30 38 17 17 17 31 31 40 26 26 26 42 42 43 27 27 27 45 45 46 28 28 28 48 48 49 1 1 1 1 1 1 15 16 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 16 17 21 17 21 21 26 27 28 3 19 20 19 20 20 21 32 33 32 33 33 5 18 22 18 22 22 19 34 35 34 35 35 7 20 23 20 23 23 9 22 24 22 24 24 11 23 25 23 25 25 13 14 24 14 24 24 29 36 37 36 37 37 30 38 39 38 39 39 31 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 109.0037 108.3641 109.6105 108.6185 110.8883 110.3022 119.6695 119.4392 119.3743 106.0539 109.3212 107.1195 109.3291 109.7322 114.8994 113.9635 109.4007 109.0916 109.1329 107.5816 107.4622 105.5036 107.9467 108.8803 107.7722 107.332 118.6548 117.8492 108.2896 107.3653 108.4593 108.5277 105.7045 105.0493 107.7139 108.5458 108.4549 107.5302 118.7313 105.4264 107.2985 107.8112 108.6471 107.8563 119.0081 105.8962 110.0793 108.8794 107.3691 107.556 116.5083 107.2624 107.6149 110.2729 108.0019 112.1395 111.3505 109.0113 110.3745 110.4352 109.2048 108.9037 108.8836 109.0115 110.388 110.4148 109.094 109.0886 108.8172 109.0081 110.4393 110.4427 108.8675 109.1665 108.8869 110.6274 110.6184 110.9629 106.8971 108.819 108.801 110.6186 110.6232 110.9628 106.9042 108.8069 108.8105 110.6196 110.6256 110.969 106.9054 108.8085 108.7975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 17 21 15 17 21 15 16 21 15 15 15 16 16 16 17 17 17 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 20 20 20 2 2 2 3 3 3 19 19 19 18 18 18 32 32 32 33 33 33 4 4 4 5 5 5 18 18 18 6 6 6 7 7 7 20 20 20 8 8 8 9 9 9 22 22 22 10 10 10 11 11 11 23 23 23 15 15 15 36 36 36 37 37 37 16 16 16 38 38 38 39 39 39 17 17 17 40 40 40 41 41 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 15 15 15 16 16 16 17 17 17 21 21 21 21 21 21 21 21 21 26 26 26 27 27 27 28 28 28 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 26 26 26 27 27 27 28 28 28 19 34 35 19 34 35 19 34 35 29 36 37 30 38 39 31 40 41 21 32 33 21 32 33 21 32 33 4 5 22 4 5 22 4 5 22 1 34 35 1 34 35 1 34 35 6 7 23 6 7 23 6 7 23 8 9 24 8 9 24 8 9 24 10 11 25 10 11 25 10 11 25 12 13 14 12 13 14 12 13 14 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 61.5345 179.5763 -60.001 59.2463 -58.6352 -179.9983 179.9839 -61.7293 59.9926 -59.9969 63.4925 177.1989 179.6074 -56.9031 56.8033 59.2398 -177.2707 -63.5643 179.9961 -60.0632 60.3884 -179.999 -60.186 60.1783 -179.9973 -60.4334 60.0694 -59.5576 62.9082 -179.7983 56.1345 178.6002 -64.1062 -179.9982 -57.5324 59.7612 53.981 -59.5265 178.3561 -60.7207 -174.2281 63.6545 175.6258 62.1183 -59.999 -174.3066 62.2892 -52.0933 63.0809 -60.3233 -174.7058 -53.2218 -176.626 68.9916 -59.8555 -173.0556 63.9152 53.8893 -59.3108 177.6601 176.2276 63.0275 -60.0017 -59.2613 -172.7852 63.3555 53.8915 -59.6325 176.5083 177.3785 63.8546 -60.0047 -173.0709 -58.2433 62.3663 -59.6782 55.1495 175.7591 64.567 179.3946 -59.9957 175.4427 55.9831 -65.1666 61.1246 -58.3351 -179.4847 -59.3854 -178.8451 60.0052 -59.0895 59.1685 -179.9749 -179.7504 -61.4924 59.3642 61.4634 179.7214 -59.422 -59.1439 59.1204 179.9921 -179.7544 -61.4901 59.3816 61.496 179.7603 -59.368 -59.1658 59.1021 179.9632 -179.7001 -61.4321 59.429 61.5532 179.8211 -59.3178 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 269 300 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 50 50 50 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= 26106 NPrTT= 134093 LenC2= 19841 LenP2D= 58214. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 356 RedAO= T EigKep= 1.64D-03 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 Using GEDIIS/GDIIS optimizer. local minimum Step number 73 out of a maximum of 269 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00121 0.00129 0.00232 0.00257 0.00311 0.00362 0.00427 0.00526 0.00566 0.00571 0.00594 0.00633 0.00722 0.00780 0.00825 0.02143 0.03296 0.03937 0.04354 0.04550 0.04685 0.04816 0.04887 0.05276 0.05399 0.05468 0.05542 0.05610 0.05700 0.05742 0.05749 0.05751 0.05780 0.05798 0.05810 0.05908 0.05932 0.06447 0.06902 0.06996 0.07098 0.07267 0.07753 0.07922 0.08345 0.08959 0.09042 0.09173 0.09485 0.10074 0.11113 0.11341 0.11394 0.11705 0.12004 0.12265 0.13692 0.13752 0.13940 0.14576 0.15157 0.15253 0.15612 0.15776 0.15849 0.15884 0.15951 0.16009 0.16030 0.16077 0.16093 0.16184 0.16404 0.17610 0.18697 0.19944 0.20405 0.20545 0.20866 0.21620 0.21737 0.21794 0.22090 0.22556 0.22616 0.23563 0.24492 0.24980 0.25319 0.25657 0.25990 0.27297 0.28522 0.29493 0.30021 0.30175 0.30282 0.30522 0.30708 0.31148 0.31279 0.32387 0.33289 0.33682 0.33887 0.33964 0.34017 0.34082 0.34100 0.34152 0.34216 0.34234 0.34238 0.34251 0.34261 0.34266 0.34371 0.34394 0.34432 0.34464 0.34580 0.35109 0.35209 0.36863 0.37551 0.38855 0.39992 0.42407 0.43486 0.45216 0.46304 0.49442 0.51479 0.52020 0.52157 0.52249 0.52453 0.52951 0.53337 0.54078 0.54848 0.55121 0.55510 RFO step: Lambda=-3.74372796D-08. 1 2 0.00090730 0.00000062 0.00000039 0.00000002 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 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 3.23380 3.24722 3.26577 3.56604 2.70579 2.71291 2.67431 2.68856 2.67816 2.68575 2.67749 2.67782 2.66146 2.67720 2.64271 2.64394 2.63937 2.78331 2.78139 2.77930 2.87435 2.97118 2.92365 2.08781 2.08777 2.98156 2.08612 2.08926 2.98134 2.98522 2.97746 2.88842 2.09302 2.09640 2.88863 2.09498 2.09907 2.88980 2.09630 2.09713 2.08548 2.08579 2.09041 2.08585 2.08492 2.09020 2.08589 2.08530 2.09017 2.02209 1.81809 1.85394 1.92379 1.85026 1.99994 2.22578 2.21503 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0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00001 -0.00002 -0.00001 0.00019 0.00016 0.00036 -0.00026 -0.00023 -0.00040 -0.00027 -0.00018 -0.00024 0.00044 0.00045 0.00040 0.00041 0.00042 0.00037 0.00043 0.00045 0.00040 -0.00085 -0.00089 -0.00090 0.00061 0.00060 0.00065 0.00050 0.00051 0.00052 -0.00023 -0.00014 -0.00020 -0.00023 -0.00014 -0.00019 -0.00021 -0.00012 -0.00017 -0.00010 -0.00008 -0.00011 -0.00008 -0.00006 -0.00009 -0.00009 -0.00008 -0.00010 -0.00024 -0.00015 -0.00017 -0.00035 -0.00026 -0.00028 -0.00030 -0.00021 -0.00023 0.00004 0.00006 0.00002 0.00002 0.00005 0.00001 0.00004 0.00006 0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00010 0.00009 0.00010 0.00011 0.00010 0.00012 0.00010 0.00009 0.00010 -0.00011 -0.00010 -0.00010 -0.00001 0.00000 0.00000 -0.00007 -0.00006 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0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00033 0.00033 0.00033 0.00033 0.00033 0.00034 0.00031 0.00030 0.00031 0.00016 0.00015 0.00018 0.00018 0.00017 0.00021 0.00009 0.00008 0.00012 0.00015 0.00014 0.00016 0.00005 0.00004 0.00005 0.00014 0.00013 0.00015 -0.00002 0.00002 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00002 3.23387 3.24730 3.26568 3.56610 2.70582 2.71285 2.67433 2.68855 2.67818 2.68577 2.67746 2.67780 2.66146 2.67719 2.64272 2.64395 2.63938 2.78340 2.78136 2.77940 2.87438 2.97120 2.92355 2.08781 2.08778 2.98158 2.08614 2.08926 2.98131 2.98523 2.97748 2.88841 2.09301 2.09640 2.88861 2.09500 2.09909 2.88972 2.09631 2.09712 2.08547 2.08578 2.09042 2.08584 2.08493 2.09021 2.08590 2.08529 2.09018 2.02218 1.81811 1.85386 1.92369 1.84998 2.00034 2.22559 2.21497 2.21544 1.84022 1.92964 1.82216 1.94007 1.86496 2.05190 1.94812 1.89971 1.89486 1.91972 1.92832 1.87117 1.87316 1.90961 1.87398 1.86827 1.82891 2.09784 1.94326 1.88863 1.90142 1.92990 1.93197 1.86643 1.87172 1.87163 1.86172 1.87106 1.84105 2.13319 1.86917 1.84930 1.86369 1.88051 1.86328 2.12472 1.88128 1.91228 1.88423 1.84081 1.86132 2.07506 1.89024 1.89905 1.94584 1.88577 1.89765 1.94360 1.88590 1.90874 1.89898 1.94431 1.92987 1.89551 1.88710 1.89813 1.92194 1.93236 1.93559 1.88857 1.88715 1.90454 1.92035 1.92974 1.93747 1.88456 1.92698 1.92943 1.92588 1.89179 1.89486 1.89398 1.93109 1.92237 1.92831 1.88904 1.89673 1.89537 1.92990 1.92427 1.92790 1.89017 1.89642 1.89425 -1.46104 0.65489 2.77343 0.97931 -1.07903 3.03019 -2.96282 -0.78255 1.30231 -0.86299 1.26138 -2.99854 -3.02332 -0.89895 1.12432 1.13428 -3.02454 -1.00127 -2.80476 -0.68554 1.38237 2.86882 -1.31511 0.75156 2.85188 -1.33146 0.73325 -0.94867 1.17350 -3.07833 1.08890 -3.07212 -1.04077 -3.03784 -0.91567 1.11568 1.00675 -1.01771 -3.09751 -0.93762 -2.96208 1.24130 -3.13154 1.12718 -0.95262 -3.08857 1.09440 -0.97075 1.08407 -1.01615 -3.08129 -0.97830 -3.07852 1.13952 -0.98822 -2.99349 1.16559 0.99986 -1.00541 -3.12951 3.09932 1.09405 -1.03006 -1.03378 -3.02980 1.09556 0.95291 -1.04311 3.08225 3.09104 1.09502 -1.06281 -3.00595 -0.98534 1.10009 -1.01109 1.00952 3.09495 1.15471 -3.10786 -1.02243 -3.03033 1.17017 -0.90565 1.23522 -0.84747 -2.92329 -0.83964 -2.92233 1.28504 -1.01419 1.07902 -3.10893 -3.11123 -1.01802 1.07721 1.06236 -3.12762 -1.03239 -1.07010 1.01778 3.11176 3.13539 -1.05991 1.03406 1.03868 3.12656 -1.06265 -1.07150 1.01824 3.11178 3.12768 -1.06576 1.02778 1.03650 3.12624 -1.06340 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000008 0.005819 0.000907 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.051232e-08 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 1 1 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 18 19 19 19 20 21 21 22 23 24 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 15 16 17 21 18 18 20 20 22 22 23 23 24 24 25 25 25 26 27 28 19 20 21 32 33 22 34 35 23 24 25 29 36 37 30 38 39 31 40 41 42 43 44 45 46 47 48 49 50 1.7113 1.7184 1.7282 1.8871 1.4318 1.4356 1.4152 1.4227 1.4172 1.4212 1.4169 1.417 1.4084 1.4167 1.3985 1.3991 1.3967 1.4729 1.4718 1.4707 1.521 1.5723 1.5471 1.1048 1.1048 1.5778 1.1039 1.1056 1.5777 1.5797 1.5756 1.5285 1.1076 1.1094 1.5286 1.1086 1.1108 1.5292 1.1093 1.1098 1.1036 1.1038 1.1062 1.1038 1.1033 1.1061 1.1038 1.1035 1.1061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 15 15 15 16 16 17 1 1 1 2 2 2 3 3 19 18 18 18 21 21 32 4 4 4 5 5 18 1 1 1 19 19 34 6 6 6 7 7 20 8 8 8 9 9 22 10 10 10 11 11 23 12 12 12 13 13 14 15 15 15 29 29 36 16 16 16 30 30 38 17 17 17 31 31 40 26 26 26 42 42 43 27 27 27 45 45 46 28 28 28 48 48 49 1 1 1 1 1 1 15 16 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 16 17 21 17 21 21 26 27 28 3 19 20 19 20 20 21 32 33 32 33 33 5 18 22 18 22 22 19 34 35 34 35 35 7 20 23 20 23 23 9 22 24 22 24 24 11 23 25 23 25 25 13 14 24 14 24 24 29 36 37 36 37 37 30 38 39 38 39 39 31 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 115.8573 104.1687 106.2228 110.2252 106.0123 114.5883 127.5278 126.9116 126.9535 105.4377 110.5588 104.4036 111.1553 106.8529 117.5688 111.612 108.8448 108.5725 109.9909 110.4853 107.2134 107.3248 109.4119 107.3716 107.0428 104.789 120.1974 111.3349 108.2264 108.9409 110.5702 110.6894 106.9408 107.2427 107.2376 106.6693 107.204 105.4821 122.2214 107.0964 105.9551 106.7804 107.7436 106.758 121.7413 107.7897 109.5666 107.9582 105.4696 106.6453 118.8925 108.3036 108.8075 111.4875 108.047 108.7267 111.3611 108.0569 109.3636 108.8066 111.3989 110.5708 108.6027 108.1246 108.7484 110.1183 110.718 110.9015 108.21 108.1247 109.1225 110.0303 110.5657 111.0058 107.9791 110.4103 110.5471 110.3433 108.3913 108.5681 108.5166 110.6442 110.1428 110.4833 108.2346 108.6748 108.5966 110.5716 110.2508 110.4612 108.2996 108.6607 108.5325 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 17 21 15 17 21 15 16 21 15 15 15 16 16 16 17 17 17 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 20 20 20 2 2 2 3 3 3 19 19 19 18 18 18 32 32 32 33 33 33 4 4 4 5 5 5 18 18 18 6 6 6 7 7 7 20 20 20 8 8 8 9 9 9 22 22 22 10 10 10 11 11 11 23 23 23 15 15 15 36 36 36 37 37 37 16 16 16 38 38 38 39 39 39 17 17 17 40 40 40 41 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 15 15 15 16 16 16 17 17 17 21 21 21 21 21 21 21 21 21 26 26 26 27 27 27 28 28 28 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 26 26 26 27 27 27 28 28 28 19 34 35 19 34 35 19 34 35 29 36 37 30 38 39 31 40 41 21 32 33 21 32 33 21 32 33 4 5 22 4 5 22 4 5 22 1 34 35 1 34 35 1 34 35 6 7 23 6 7 23 6 7 23 8 9 24 8 9 24 8 9 24 10 11 25 10 11 25 10 11 25 12 13 14 12 13 14 12 13 14 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 -83.7096 37.5275 158.8866 56.1083 -61.8251 173.6291 -169.7401 -44.8235 74.6403 -49.4531 72.2653 -171.8003 -173.2361 -51.5176 64.4168 64.9711 -173.3104 -57.376 -160.722 -39.2994 79.1829 164.2661 -75.4558 42.955 163.349 -76.3396 41.9635 -54.3467 67.2382 -176.3674 62.3956 -176.0195 -59.625 -174.0503 -52.4654 63.929 57.6781 -58.315 -177.4782 -53.7271 -169.7202 71.1166 -179.4277 64.5792 -54.584 -176.9567 62.6967 -55.6242 62.1242 -58.2224 -176.5433 -56.0447 -176.3913 65.2878 -56.622 -171.5177 66.7836 57.2879 -57.6077 -179.3065 177.5769 62.6812 -59.0175 -59.2246 -173.5873 62.7767 54.6047 -59.758 176.606 177.1084 62.7457 -60.8903 -172.2287 -56.4559 63.0291 -57.9312 57.8416 177.3266 66.1609 -178.0663 -58.5813 -173.644 67.0268 -51.9091 70.7538 -48.5753 -167.5112 -48.1253 -167.4544 73.6097 -58.1176 61.815 -178.1393 -178.271 -58.3384 61.7073 60.8634 -179.204 -59.1583 -61.3207 58.3067 178.2816 179.642 -60.7307 59.2443 59.5041 179.1315 -60.8936 -61.3913 58.34 178.2905 179.2046 -61.0641 58.8864 59.3886 179.1199 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 491.2127415999996 AuxInfo=1/0/N:29,30,31,26,27,28,19,21,18,20,22,23,24,25,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,1/E:(1,2,3)(4,5,6)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26,27)(28,29,30)/rA:50SiFFFFFFFFFFFFFOOOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s1;s1;s1;s2s3;s18;s4s5s18;s1s19;s6s7s20;s8s9s22;s10s11s23;s12s13s14s24;s15;s16;s17;s26;s27;s28;s19;s19;s21;s21;s26;s26;s27;s27;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.722897 0.000000 4.623697 2.171304 0.000000 6.607077 2.622673 2.729888 0.000000 5.711219 2.673171 3.517931 2.170688 0.000000 7.119094 4.647270 4.260964 2.705825 2.624415 0.000000 5.218377 4.218142 3.619376 3.518449 2.688704 2.164539 0.000000 6.970821 5.740025 4.296200 4.241377 4.648354 2.688117 2.619983 0.000000 5.368988 4.281184 2.417976 3.629741 4.235052 3.516191 2.696253 2.170285 0.000000 7.203979 4.091449 2.712627 2.454309 4.325906 3.646833 4.272892 3.519212 2.723598 0.000000 7.929144 5.902277 4.093576 4.304393 5.754215 4.222870 4.648099 2.666424 2.636715 2.171639 0.000000 9.257857 6.792080 5.616716 4.467006 5.560085 3.186690 4.605450 2.674430 4.153504 3.512980 2.723103 0.000000 9.712700 6.470129 5.388934 4.114276 5.890754 4.215894 5.720540 4.163713 4.702089 2.728242 2.728212 2.174417 0.000000 8.656055 5.302749 4.731997 2.715713 4.026942 2.294961 4.196364 3.510432 4.226572 2.796600 3.515732 2.180704 2.182465 0.000000 1.681099 5.199440 5.635160 7.086493 5.715853 7.386234 5.510627 7.679986 6.385309 8.142018 8.987838 9.923699 10.516125 9.163216 0.000000 1.680257 5.685854 5.589354 7.823949 7.143328 8.638435 6.807661 8.359657 6.565527 8.237191 8.986727 10.600683 10.864766 9.993655 2.736595 0.000000 1.680849 5.663898 5.000418 7.032031 6.208521 7.023141 4.942420 6.340926 4.957376 7.264105 7.521113 8.858206 9.591559 8.651531 2.726138 2.729816 0.000000 4.298118 1.361238 1.356562 2.334562 2.335440 3.748999 3.016863 4.477170 3.002186 3.424836 4.909936 5.849142 5.848027 4.678953 4.931709 5.492459 4.866690 0.000000 2.922575 2.360208 2.356626 3.724912 2.933430 4.394941 2.899145 4.825669 3.361096 4.690954 5.768947 6.719719 7.073006 5.822498 3.483496 4.328023 3.491856 1.529631 0.000000 5.493431 2.322291 2.356879 1.361256 1.365664 2.332672 2.344241 3.746946 3.027241 3.047333 4.493409 4.741836 4.930560 3.384980 5.894551 6.851314 5.838225 1.523000 2.573124 0.000000 1.869281 2.928681 2.895352 4.904438 4.344059 5.886602 4.331020 6.000703 4.216130 5.565702 6.615972 7.972121 8.152897 7.139148 2.903389 2.925272 2.915446 2.571463 1.537118 3.946524 0.000000 5.902778 3.741363 3.041879 2.348194 2.328850 1.363306 1.364135 2.327681 2.344697 3.060050 3.747877 3.680866 4.473793 2.946797 6.356851 7.373399 5.812325 2.619794 3.201741 1.522931 4.635049 0.000000 6.314755 4.478355 3.022025 3.031830 3.747132 2.344187 2.329869 1.365741 1.362072 2.360242 2.327193 2.959661 3.752014 2.983255 7.091957 7.642376 5.979488 3.270095 3.901525 2.620014 5.070204 1.522050 0.000000 7.446267 4.895480 3.409361 3.015528 4.484851 3.025302 3.748192 2.334607 2.332396 1.356393 1.364644 2.349335 2.371956 2.362330 8.325400 8.628586 7.233065 3.949498 4.958233 3.275351 6.003962 2.622287 1.521229 0.000000 8.708155 5.754740 4.666319 3.376671 4.855784 2.946458 4.421304 2.951194 3.717357 2.332474 2.319612 1.352438 1.347971 1.349672 9.424116 9.971497 8.524266 4.959370 6.047713 3.917170 7.241421 3.224605 2.576658 1.508732 0.000000 2.685031 5.142584 6.075249 7.285054 5.854201 7.904892 6.265014 8.571493 7.232177 8.621127 9.745743 10.608667 11.021515 9.582976 1.420806 3.282110 4.061855 5.240308 4.008161 6.220561 3.394357 6.955792 7.841264 8.963945 9.987851 0.000000 2.680753 7.061080 6.944766 9.160590 8.348553 9.780297 7.834221 9.387151 7.701397 9.553656 10.156453 11.752011 12.141949 11.254184 3.256645 1.420305 3.242425 6.826358 5.562094 8.123797 4.262776 8.538924 8.797269 9.859351 11.208570 3.828279 0.000000 2.680417 6.011832 4.862061 7.170014 6.751300 7.221785 5.252257 6.065366 4.544634 6.914830 6.904218 8.567039 9.222667 8.595952 4.059399 3.269833 1.420325 5.109074 4.011954 6.105174 3.404781 5.945736 5.747826 6.862618 8.253424 5.308139 3.807842 0.000000 3.988050 6.175113 7.268193 8.110264 6.393710 8.450104 6.872205 9.342597 8.265210 9.670907 10.780883 11.348447 11.910018 10.287005 2.389931 4.638932 5.086868 6.276811 5.061063 7.013886 4.751448 7.677780 8.722186 9.917329 10.812693 1.513855 4.899821 6.445957 0.000000 3.985252 7.917086 7.811131 10.147148 9.511533 11.014228 9.145531 10.573824 8.751585 10.420647 11.072156 12.860513 13.076948 12.329816 4.623515 2.389521 4.611013 7.829263 6.715755 9.223425 5.281535 9.736665 9.910164 10.846976 12.239737 4.917424 1.513840 4.897708 5.987479 0.000000 3.985264 7.189872 5.863316 7.970995 7.531251 7.556525 5.571996 6.020273 4.925396 7.526642 7.096645 8.621585 9.549620 8.995565 5.087686 4.625812 2.389414 6.128457 5.069616 6.876400 4.764369 6.392720 6.041822 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2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 0.74951 1.22059 0.89629 1.08344 0.83823 0.05054 1.97689 1.97477 1.97152 0.00913 0.01036 0.01327 0.46140 0.42760 0.37060 0.13738 0.07540 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5.016579 4.680400 2.429176 6.827890 5.633184 7.770859 5.230944 7.470313 7.121455 8.209849 9.699497 5.058181 4.916936 1.529215 6.298501 5.762930 0.000000 3.046374 2.733816 3.379314 4.131584 2.704221 4.564081 2.957665 5.340616 4.175101 5.610338 6.674222 7.225493 7.962459 6.516951 2.784075 4.512322 3.915670 2.149371 1.104820 2.837104 2.186995 3.501873 4.531394 5.758852 6.771886 3.945709 5.749469 5.082885 4.097041 6.927733 6.122386 0.000000 2.999114 3.367587 2.681108 4.172309 3.515856 4.379910 2.514735 4.230392 2.682626 4.682059 5.353143 6.439951 7.093645 6.095581 3.425153 4.563502 3.132600 2.145834 1.104800 2.918810 2.193298 3.030002 3.450154 4.717699 5.991645 4.450687 5.832464 3.955660 4.932433 6.937865 4.915220 1.778662 0.000000 2.466336 2.592510 3.406270 5.101567 4.478346 6.526146 5.184411 7.098977 5.297852 6.235864 7.655407 8.822184 8.983701 7.784143 3.177430 2.999405 3.943719 2.820149 2.193724 4.270961 1.103927 5.339482 6.013002 6.866461 8.045804 4.648756 4.405267 4.776830 5.366764 5.171063 6.195730 2.522807 3.108757 0.000000 2.477453 3.180779 2.635142 5.078706 4.991920 6.389081 4.966250 6.314518 4.217259 5.357562 6.508864 8.171553 8.177401 7.390581 3.822956 3.118969 3.253072 2.767247 2.196491 4.292971 1.105591 5.034152 5.235472 5.985945 7.364796 5.167993 4.565915 3.624025 6.105938 5.216088 5.084027 3.106893 2.578483 1.775457 0.000000 3.007934 6.836376 6.889645 8.258271 6.750769 7.893049 5.659633 7.592085 6.619394 9.018370 9.274630 10.176322 11.247806 10.190943 2.116084 4.081333 2.710958 6.152184 4.643877 6.878444 4.544584 6.853544 7.394264 8.857426 10.062510 1.107577 4.241644 3.988913 2.190511 5.751632 4.186903 4.298992 4.370624 5.120853 5.273088 0.000000 3.265453 7.099681 7.609297 8.951682 7.324986 8.945058 6.843279 9.026161 7.900603 10.036588 10.604672 11.469709 12.426314 11.199002 2.110334 3.730211 3.719821 6.762681 5.298068 7.634422 4.868194 7.928175 8.652429 10.057207 11.238801 1.109369 3.549919 4.974583 2.181409 5.028654 5.425287 4.823661 5.378439 5.084678 5.695636 1.800376 0.000000 3.232025 7.183690 7.656859 9.554640 8.430832 10.315470 8.358840 10.333447 8.644851 10.391568 11.254650 12.646082 13.105772 12.063506 3.447228 2.108143 4.119481 7.159855 5.889036 8.464100 4.706524 9.101984 9.640576 10.776135 12.110123 3.706681 1.108613 4.812443 4.988842 2.182807 5.690800 5.826661 6.208103 4.634781 5.160645 4.148605 3.014497 0.000000 3.034222 7.537370 7.468721 9.640860 8.714921 10.206691 8.124816 9.752301 8.025342 10.013244 10.565563 12.218751 12.671577 11.897396 3.732912 2.127170 3.137437 7.205785 5.868271 8.513125 4.728998 8.907590 9.174286 10.301348 11.736604 3.858801 1.110781 3.431422 5.360896 2.186771 4.111770 6.025890 5.888120 5.038179 4.940707 3.800517 3.399651 1.797916 0.000000 3.252158 6.079063 4.731310 7.187221 7.054460 7.556742 5.704961 6.303295 4.396952 6.514575 6.574569 8.705279 8.956811 8.737474 4.645921 3.908948 2.112485 5.118079 4.179603 6.228123 3.665293 6.167481 5.772230 6.665377 8.215621 5.305707 4.725990 1.109314 6.515759 5.426187 2.181946 4.964337 3.585060 4.660635 3.201437 4.758818 5.810592 5.609022 4.368497 0.000000 3.033766 6.872845 5.968494 8.463135 8.086121 8.987266 7.014795 7.969098 6.078415 8.100649 8.342008 10.405257 10.658910 10.304114 4.464576 2.960024 2.124315 6.176668 5.050595 7.453552 4.097809 7.595857 7.411921 8.353191 9.890738 4.961276 3.317131 1.109752 6.398741 3.878485 2.187853 5.655791 4.714293 4.859867 3.781749 4.491319 5.123492 4.308369 2.829327 1.795024 0.000000 4.376205 6.484687 7.483706 8.033069 6.004154 7.787424 5.997799 8.518290 7.828167 9.691838 10.426517 10.652293 11.824290 10.247139 2.667777 5.306405 5.141698 6.286519 5.064085 6.741003 5.218334 7.084225 8.181014 9.619811 10.523159 2.175014 5.607077 6.597367 1.103587 7.041318 7.150535 4.154899 5.325518 5.244515 6.279272 3.104197 2.531186 4.996023 5.717564 7.158427 6.980879 0.000000 4.218752 6.243069 6.798403 7.299775 5.334070 6.592757 4.643201 7.017132 6.574781 8.679134 9.111230 9.283557 10.621676 9.178162 2.700046 5.583189 4.491202 5.673374 4.422898 5.918791 4.960505 5.900797 6.878805 8.400761 9.298643 2.176872 6.082425 5.913141 1.103750 7.589478 6.277869 3.581371 4.350834 5.321359 5.940661 2.528845 3.099964 5.760743 5.973917 6.363792 6.552860 1.790193 0.000000 4.971096 7.761927 8.361312 9.045943 7.071413 8.375009 6.394392 8.657791 8.163799 10.375945 10.742377 11.013516 12.369442 10.968348 3.399249 5.966999 5.158017 7.288894 5.941253 7.669344 6.153988 7.674853 8.579602 10.112241 11.057098 2.176130 6.032902 6.513008 1.106199 7.532902 6.675715 5.160994 5.879224 6.440061 7.111883 2.548433 2.520527 5.512093 5.809196 7.203662 6.996667 1.794172 1.793726 0.000000 4.252445 7.782403 7.605464 10.058154 9.608087 11.184333 9.355735 10.738651 8.687627 10.170734 10.956183 12.951432 12.964000 12.380204 5.486547 2.698219 4.625414 7.687243 6.690246 9.193738 5.234011 9.815731 9.925937 10.751281 12.232326 6.077183 2.178228 4.362979 7.539536 1.103784 5.351898 7.125427 6.876768 5.324624 5.011804 6.121478 5.692614 3.101613 2.531917 4.897965 3.337843 7.724447 8.063736 8.145221 0.000000 4.376933 7.418674 7.766057 9.952294 9.330097 11.260781 9.537705 11.245394 9.238798 10.518492 11.597205 13.330797 13.363564 12.515574 5.281805 2.665896 5.322396 7.621164 6.686337 9.125505 5.191464 9.969268 10.334289 11.182169 12.566329 5.971216 2.171496 5.497272 7.269512 1.103294 6.626920 6.937528 7.130265 4.923765 5.205108 6.331910 5.465102 2.528081 3.100213 6.009898 4.641429 7.197791 7.894091 7.928061 1.788216 0.000000 4.979966 8.782849 8.927961 11.188784 10.433183 12.191956 10.268696 11.908020 9.988273 11.599785 12.405978 14.208125 14.390750 13.631211 5.747038 3.400207 5.471491 8.778760 7.651991 10.232115 6.250952 10.877561 11.159848 12.118053 13.560110 6.032190 2.177924 5.501368 7.419319 1.106088 6.275474 7.858913 7.896392 6.208987 6.294464 6.207088 5.348613 2.525099 2.539576 6.248548 4.577162 7.508873 8.151933 7.864305 1.795442 1.794165 0.000000 4.253497 8.417101 7.496040 9.641872 8.927322 9.453798 7.271277 8.114388 6.767128 9.279527 9.020940 10.814720 11.500482 11.165532 4.947587 4.674729 2.697610 7.487672 6.172629 8.446447 5.692688 8.191479 7.984878 9.156193 10.619432 4.721164 4.599807 2.177867 6.000724 5.500082 1.103806 6.512702 5.537221 6.569981 5.690112 3.813909 4.916588 5.268876 3.639993 3.100681 2.531706 6.872295 6.139304 6.238397 5.222253 6.451838 5.848922 0.000000 4.390127 7.765343 6.544298 8.530425 7.984439 8.091707 5.999987 6.480252 5.303791 7.929691 7.420021 9.186458 9.942891 9.730613 5.083960 5.309317 2.667807 6.625636 5.463429 7.371540 5.371722 6.873812 6.484516 7.644804 9.075714 5.052174 5.683595 2.173563 6.094527 6.670949 1.103495 5.898690 4.596007 6.405053 5.309809 4.096089 5.600725 6.356517 4.917215 2.530604 3.101826 7.021733 5.906680 6.439255 6.327611 7.484316 7.221483 1.789130 0.000000 4.987259 8.528346 7.181121 9.503993 9.210796 9.433229 7.443757 7.753460 6.278806 8.632820 8.179259 10.324234 10.763970 10.763802 6.053295 5.378675 3.399458 7.508928 6.435666 8.468476 5.978052 8.133499 7.602431 8.544777 10.060343 6.144527 5.563771 2.178171 7.403306 6.177893 1.106068 7.031424 5.702928 6.939682 5.656795 5.282719 6.460072 6.435709 4.756572 2.521078 2.541057 8.247028 7.376411 7.768038 5.599103 7.066174 6.644963 1.795285 1.793590 0.000000 0.2370345 0.0622660 0.0602158 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= 336 336 336 336 336 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 26106 NPrTT= 134093 LenC2= 19413 LenP2D= 56506. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 356 RedAO= T EigKep= 1.99D-03 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 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= 332 333 333 334 334 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -2355.02178298487 -2347.69595522651 7.325827758362 -2354.92042207816 -7.224466851647 -2355.67072657467 -0.750304496511 -2355.70897647765 -0.038249902978 -2355.71931030874 -0.010333831094 -2355.71988612283 -0.000575814091 -2355.71999261958 -0.000106496749 -2355.72000290758 -0.000010288001 -2355.72027771021 -0.000274802628 -2355.72028191864 -0.000004208437 -2355.72028138036 0.000000538284 -2355.72028225331 -0.000000872950 -2355.72028226438 -0.000000011071 -2355.72028226505 -0.000000000665 -2355.72028226519 -0.000000000142 -2355.72028226523 -0.000000000040 -2355.72028227 17 2.349164757534e+03 -1.391896565752e+04 5.041501263498e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 403130 IEndB= 403130 NGot= 402653184 MDV= 402393787 LenX= 402393787 LenY= 402266610 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.09649900e+00 -2.30109535e-01 2.54107421e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 14 9 9 9 9 9 9 9 9 9 9 9 9 9 8 8 8 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 0.018724583 0.008315091 -0.000586149 -0.007875393 0.043012505 0.031712423 0.014884662 -0.040642501 0.036000309 0.035916072 0.012145760 0.029229434 -0.014190191 0.034510875 -0.026990517 0.027366636 0.020114453 -0.024727150 -0.035133350 -0.011494862 -0.029141147 0.016124002 -0.018215653 -0.037560762 -0.033631423 -0.024075934 0.015721834 -0.012157371 0.018503258 0.040632383 0.008499061 -0.044776144 0.002313503 0.015535656 -0.022720824 -0.038931472 0.024999813 -0.007334143 0.036444004 0.004511346 0.043530412 0.002983773 0.002304421 -0.012898168 -0.023620786 0.014896931 0.005631707 0.023744655 -0.005503985 0.012055186 -0.023900819 -0.040489801 -0.007114314 -0.042395083 -0.010900425 -0.005098341 -0.012377552 -0.011260306 -0.009349137 0.006493304 0.007304837 0.003596969 0.017440420 -0.000798570 0.003082076 0.011021330 0.004441699 0.007008435 0.001024571 0.001680107 0.001862289 -0.002045340 0.003937884 0.001259273 -0.005713210 -0.009001305 0.021477771 0.000282690 -0.026328769 -0.009433490 0.000101218 0.007125439 -0.023356209 0.001048216 -0.000913034 0.000471256 -0.006379528 -0.000054062 0.000046879 0.006712848 -0.000294113 -0.001128251 -0.006414465 0.002016306 0.004139236 -0.004161234 0.003245018 -0.001451219 -0.004918521 -0.003245797 0.004027720 0.005746839 0.001033568 -0.004966699 0.005808098 -0.004922143 -0.000570379 0.008347068 0.006593369 0.004137663 0.007565502 -0.002493186 0.004549855 -0.007627038 0.001136893 -0.005210131 -0.007598128 0.007714476 0.000907576 0.007459115 -0.004241981 -0.002275204 0.008469146 0.005068803 0.001516947 -0.003168166 -0.005279618 -0.002321273 -0.001765591 -0.002032726 0.006779376 0.002851621 0.002189715 -0.005306556 0.002682904 -0.001693364 0.005537226 0.002582064 -0.006740578 -0.002441839 -0.002416898 -0.005620551 -0.001592100 -0.001782977 0.004904133 0.001964523 -0.003167553 0.002646610 -0.006410945 0.002970811 0.044776144 0.016227439 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2355.79539163992 -2355.79541051563 -0.000018875709 -2355.79541054528 -0.000000029645 -2355.79541061712 -0.000000071843 -2355.79541063594 -0.000000018820 -2355.79541063720 -0.000000001262 -2355.79541063724 -0.000000000037 -2355.79541063725 -0.000000000013 -2355.79541064 8 2.345905941169e+03 -1.362841210766e+04 4.899317546378e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 403130 IEndB= 403130 NGot= 402653184 MDV= 402393787 LenX= 402393787 LenY= 402266610 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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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -65.532464 -24.354664 -24.354202 -24.353494 -24.353093 -24.351405 -24.351160 -24.350221 -24.350043 -24.349796 -24.335384 -24.333898 -24.310471 -24.306989 -18.762865 -18.761937 -18.760475 -10.211274 -10.167448 -10.166568 -10.161770 -10.144184 -10.114887 -9.958757 -9.957982 -9.952246 -9.945548 -9.911388 -9.892904 -9.892569 -9.888233 -5.147648 -3.559363 -3.559135 -3.556433 -1.249416 -1.229541 -1.215074 -1.203421 -1.192062 -1.170207 -1.165545 -1.163611 -1.161611 -1.158096 -1.156587 -1.142131 -1.112687 -0.930402 -0.907416 -0.904341 -0.814200 -0.785210 -0.757348 -0.722660 -0.692857 -0.684796 -0.682653 -0.679060 -0.654007 -0.622824 -0.605130 -0.586064 -0.582850 -0.580795 -0.569619 -0.566977 -0.563114 -0.560032 -0.559115 -0.555711 -0.549048 -0.541725 -0.531762 -0.524850 -0.523087 -0.504120 -0.490566 -0.474133 -0.452136 -0.448435 -0.447161 -0.446028 -0.440462 -0.436906 -0.436170 -0.430622 -0.427872 -0.423212 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52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 0.74953 1.22059 0.89631 1.08427 0.83687 0.09018 1.97544 1.97151 1.97252 0.00995 0.01257 0.01203 0.44374 0.37872 0.39541 0.16615 0.12204 0.12182 1.13103 0.86124 1.02918 0.92316 1.41322 1.30217 1.19036 0.48756 0.44276 0.38214 1.13102 0.86124 1.02820 0.92325 1.38945 1.16079 1.35740 0.47241 0.36530 0.47699 1.13104 0.86120 1.03180 0.92228 1.21857 1.40411 1.28178 0.38054 0.49368 0.40566 1.13104 0.86120 1.03215 0.91993 1.39535 1.10366 1.40344 0.48204 0.33140 0.47393 1.13104 0.86119 1.03238 0.92396 1.22438 1.29838 1.37979 0.38873 0.41699 0.47037 1.13104 0.86120 1.03169 0.92393 1.23494 1.41297 1.25508 0.39450 0.48245 0.40415 1.13105 0.86118 1.03347 0.92111 1.40026 1.41019 1.09065 0.47826 0.47802 0.31619 1.13104 0.86120 1.03196 0.92366 1.21201 1.29000 1.40123 0.38344 0.41402 0.48293 1.13105 0.86118 1.03391 0.92132 1.40634 1.40751 1.08807 0.46600 0.49001 0.30865 1.13105 0.86119 1.03344 0.92112 1.42079 1.09526 1.38435 0.47977 0.32558 0.47503 1.13105 0.86118 1.03611 0.90788 1.39204 1.40511 1.10723 0.47781 0.48669 0.31920 1.13105 0.86118 1.03576 0.91027 1.24100 1.31298 1.34998 0.39429 0.42930 0.45711 1.13105 0.86118 1.03564 0.91118 1.41633 1.14579 1.34203 0.49184 0.33489 0.45291 1.13224 0.85968 0.91623 0.95088 1.20474 1.17593 1.07393 0.48171 0.47044 0.35025 1.13226 0.85965 0.91870 0.94962 0.98693 1.26791 1.19426 0.26286 0.52671 0.49320 1.13225 0.85968 0.91631 0.95012 1.27978 0.97825 1.19255 0.53845 0.25747 0.49835 1.17477 0.81363 0.78743 0.46815 0.92973 0.67275 0.75348 0.02793 0.00520 0.05941 1.17421 0.81423 0.72248 0.64813 0.83205 0.95899 0.90706 0.04721 0.21711 0.11391 1.17472 0.81368 0.78451 0.48980 0.81426 0.73382 0.82304 0.06445 0.06569 0.02381 1.17414 0.81431 0.69659 0.81446 0.88378 0.92624 0.91705 0.19032 0.27760 0.21273 1.17472 0.81376 0.78897 0.47123 0.71031 0.84372 0.81790 0.04219 0.03039 0.06076 1.17472 0.81378 0.79021 0.46174 0.79754 0.84720 0.72831 0.05332 0.04872 0.03527 1.17469 0.81381 0.79199 0.45669 0.91711 0.74000 0.72362 0.06665 0.05943 0.05026 1.17482 0.81394 0.82245 0.27759 0.84610 0.74470 0.71201 0.08615 0.07447 0.07580 1.17445 0.81429 0.74750 0.59391 0.87514 0.93912 0.75203 0.12848 0.10915 0.06602 1.17445 0.81430 0.74749 0.59036 0.69116 0.94983 0.92593 0.02934 0.16002 0.11882 1.17445 0.81430 0.74668 0.59466 0.96083 0.68030 0.92588 0.17883 0.02426 0.11087 1.17424 0.81436 0.72805 0.67264 0.92068 0.88095 0.91100 0.21709 0.14719 0.19238 1.17424 0.81435 0.72784 0.67375 0.90955 0.91568 0.88747 0.18431 0.21168 0.15806 1.17424 0.81435 0.72818 0.67214 0.92909 0.90776 0.87501 0.23402 0.18397 0.13719 0.50213 0.21027 0.50639 0.23635 0.50247 0.20435 0.50375 0.21822 0.51367 0.26257 0.51713 0.28871 0.51601 0.27231 0.51621 0.28840 0.51642 0.27767 0.51596 0.27924 0.50874 0.26230 0.50904 0.26675 0.50778 0.28958 0.50916 0.26931 0.50838 0.25777 0.50775 0.28971 0.50931 0.27042 0.50866 0.26041 0.50766 0.28742 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Si F F F F F F F F F F F F F O O O 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 1.540349 -0.162826 -0.166047 -0.130663 -0.134128 -0.127216 -0.131961 -0.120374 -0.131496 -0.114032 -0.127583 -0.124296 -0.122933 -0.122854 -0.616045 -0.592088 -0.603207 0.307501 -0.435370 0.212222 -0.907222 0.246033 0.249194 0.205760 0.371960 -0.200082 -0.201699 -0.211055 -0.658571 -0.656937 -0.655963 0.287605 0.257263 0.293183 0.278024 0.223764 0.194164 0.211678 0.195394 0.205905 0.204800 0.228959 0.224207 0.202648 0.221535 0.233849 0.202535 0.220274 0.230928 0.204914 0.00000 -1.93871254e+00 -8.33736197e-01 -7.02987128e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9277 -2.1191 -1.7868 5.6538 -166.3600 -186.2832 -193.3003 4.4683 2.8775 -3.3407 15.6211 -4.3020 -11.3191 4.4683 2.8775 -3.3407 -46.7039 -54.8671 -58.3804 19.1699 -29.1952 -28.7683 40.6722 -7.1415 -23.6464 9.2168 -15114.1460 -2814.8384 -2244.5036 -177.7532 233.5472 -247.5262 -11.2738 262.3737 -28.3953 -3152.5245 -3091.9820 -847.6985 -61.7529 93.9261 -143.9450 0 -2355.7954106 2.817E-9 1.431E-5 11.6139368,-3.1984323,-8.4155045,3.3220918,2.1393633,-2.4837634 C01 [X(C14H19F13O3Si1)] -1.9387125 -0.8337362 -0.7029871 @ 0.000024240 -0.000014368 -0.000048014 0.000007514 0.000003818 -0.000001926 -0.000003095 0.000007625 0.000001775 0.000012870 0.000003196 0.000003208 0.000004150 -0.000000854 -0.000005061 0.000011828 0.000005656 -0.000009644 -0.000005228 0.000000512 -0.000008443 -0.000005044 -0.000007551 0.000012555 0.000006257 -0.000000146 -0.000001931 0.000000704 0.000001453 -0.000002547 -0.000000938 0.000002504 0.000010056 -0.000000024 -0.000005393 0.000003582 0.000001027 -0.000002643 -0.000000114 0.000000125 0.000005666 0.000004260 0.000032832 0.000017538 0.000019176 -0.000023092 -0.000033094 0.000049278 -0.000024680 0.000063125 -0.000024631 0.000005092 -0.000008405 -0.000003334 -0.000022550 0.000003758 0.000021361 -0.000013713 0.000003201 -0.000020266 0.000025282 0.000029800 -0.000005000 -0.000001978 -0.000030726 0.000015668 -0.000005917 0.000000172 -0.000013424 -0.000005554 -0.000006048 0.000001738 0.000002388 -0.000013969 -0.000013635 -0.000022883 0.000002315 -0.000036367 0.000021066 0.000012878 -0.000001572 -0.000005334 -0.000066142 0.000022286 0.000009369 -0.000005343 -0.000003045 0.000008071 0.000013947 -0.000000007 0.000000918 0.000023332 0.000017275 -0.000000806 -0.000003019 -0.000009896 0.000005170 -0.000002172 -0.000003838 -0.000013137 0.000000496 -0.000002275 0.000000514 0.000003353 0.000002723 0.000001131 -0.000003129 0.000000944 0.000004407 -0.000003276 0.000001862 -0.000005651 0.000006830 -0.000002711 -0.000008621 -0.000003896 -0.000000239 -0.000001600 0.000000064 0.000008024 -0.000001696 0.000009948 0.000006886 0.000000438 -0.000005180 -0.000007984 -0.000000446 -0.000006797 -0.000004289 0.000000021 -0.000003155 -0.000006279 -0.000001516 0.000009906 0.000004738 -0.000001666 0.000008688 0.000002458 -0.000003779 0.000007500 0.000003234 -0.000000222 -0.000009512 0.000007063 -0.000003394 -0.000004826 0.000008669 -0.000002849 -0.000007639 0.000007655 491.2127415999996 AuxInfo=1/0/N:29,30,31,26,27,28,19,21,18,20,22,23,24,25,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,1/E:(1,2,3)(4,5,6)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26,27)(28,29,30)/rA:50SiFFFFFFFFFFFFFOOOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s1;s1;s1;s2s3;s18;s4s5s18;s1s19;s6s7s20;s8s9s22;s10s11s23;s12s13s14s24;s15;s16;s17;s26;s27;s28;s19;s19;s21;s21;s26;s26;s27;s27;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000103991 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C14H19F13O3Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 491.2127415999996 0 1 AuxInfo=1/0/N:29,30,31,26,27,28,19,21,18,20,22,23,24,25,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,1/E:(1,2,3)(4,5,6)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26,27)(28,29,30)/rA:50SiFFFFFFFFFFFFFOOOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s1;s1;s1;s2s3;s18;s4s5s18;s1s19;s6s7s20;s8s9s22;s10s11s23;s12s13s14s24;s15;s16;s17;s26;s27;s28;s19;s19;s21;s21;s26;s26;s27;s27;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19642.inp" -scrdir="/scratch/" chk=000103991-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000103991 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 28 19 19 19 19 19 19 19 19 19 19 19 19 19 16 16 16 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 27.9769284 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000516 0.000066 0.082216 0.024254 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.571900e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 4027.3931903289 356 832 356 129 129 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 50 50 50 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 0 0 491.2127415999996 AuxInfo=1/0/N:29,30,31,26,27,28,19,21,18,20,22,23,24,25,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,1/E:(1,2,3)(4,5,6)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26,27)(28,29,30)/rA:50SiFFFFFFFFFFFFFOOOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s1;s1;s1;s2s3;s18;s4s5s18;s1s19;s6s7s20;s8s9s22;s10s11s23;s12s13s14s24;s15;s16;s17;s26;s27;s28;s19;s19;s21;s21;s26;s26;s27;s27;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.677173 0.000000 4.695132 2.281558 0.000000 6.644998 2.734894 2.746853 0.000000 5.706175 2.700548 3.633480 2.286054 0.000000 7.255301 4.768824 4.419019 2.739070 2.699228 0.000000 5.294129 4.334043 3.854150 3.626888 2.703749 2.285287 0.000000 7.134078 6.018041 4.641624 4.418442 4.743917 2.727746 2.660156 0.000000 5.425670 4.588573 2.751075 3.833675 4.380876 3.625429 2.746314 2.279470 0.000000 7.288799 4.540210 2.848616 2.818377 4.699030 3.825622 4.455666 3.636250 2.782352 0.000000 8.064332 6.392909 4.459795 4.668435 6.048881 4.345274 4.749474 2.694157 2.707746 2.282508 0.000000 9.431989 7.035383 5.863953 4.567439 5.645249 3.123779 4.691367 2.779726 4.336403 3.648918 2.930809 0.000000 9.929738 7.053255 5.665351 4.627722 6.439918 4.523018 6.004763 4.235334 4.808160 2.865624 2.669460 2.267635 0.000000 8.956455 5.578839 4.834089 2.876074 4.510335 2.786703 4.709616 3.887537 4.488114 2.771277 3.630809 2.272850 2.262531 0.000000 1.711253 5.031694 5.533851 6.883034 5.404734 7.118348 5.106045 7.348250 6.064251 8.005554 8.762569 9.649754 10.460399 9.209430 0.000000 1.718355 5.556443 5.701355 7.847631 7.075948 8.803693 6.949474 8.697414 6.813663 8.421834 9.332280 10.910999 11.186297 10.288252 2.906209 0.000000 1.728171 5.769019 5.154731 7.228916 6.435910 7.393757 5.258970 6.649871 5.040101 7.339977 7.621432 9.196866 9.808448 9.126308 2.713438 2.827113 0.000000 4.226060 1.431842 1.435613 2.440051 2.409865 3.889783 3.126464 4.704262 3.206273 3.722472 5.252872 6.060741 6.286307 4.981035 4.655606 5.418313 4.941015 0.000000 2.842358 2.427621 2.439400 3.839586 3.057308 4.577867 3.019810 4.983488 3.428561 4.858980 5.947668 6.892400 7.397192 6.186078 3.204889 4.252252 3.559884 1.521040 0.000000 5.487223 2.375342 2.416992 1.415184 1.422727 2.413114 2.415734 3.893146 3.174917 3.339623 4.775308 4.857606 5.376944 3.734527 5.596365 6.840726 6.020954 1.572282 2.645614 0.000000 1.887069 2.888858 2.980533 4.971187 4.402946 6.083605 4.523275 6.293225 4.429061 5.744749 6.906790 8.227561 8.481759 7.437404 2.879887 2.881442 3.043276 2.537845 1.547127 3.992936 0.000000 5.969126 3.869252 3.205390 2.413591 2.378971 1.417220 1.421238 2.392783 2.420668 3.228654 3.885450 3.732370 4.763213 3.360001 6.024667 7.499551 6.075369 2.730738 3.312156 1.577773 4.788061 0.000000 6.412891 4.750573 3.287851 3.202882 3.884022 2.404210 2.388720 1.416864 1.417039 2.443203 2.386720 3.054899 3.875526 3.270842 6.785717 7.881881 6.184178 3.473256 4.021827 2.762752 5.288474 1.577656 0.000000 7.571147 5.286680 3.652031 3.302023 4.765401 3.147207 3.889468 2.407355 2.407143 1.408385 1.416715 2.460170 2.419822 2.456911 8.118527 8.890673 7.399767 4.233776 5.132973 3.521943 6.239999 2.758032 1.579709 0.000000 8.915928 6.134364 4.889347 3.648479 5.197499 3.136641 4.669430 3.099753 3.878608 2.415459 2.401749 1.398463 1.399115 1.396693 9.298320 10.274743 8.829112 5.272865 6.308798 4.205280 7.526243 3.439262 2.717205 1.575602 0.000000 2.858031 6.413048 6.824878 8.051817 6.404385 7.888233 5.763511 7.956401 6.936254 9.122537 9.629350 10.400419 11.426640 10.194463 1.472863 3.825567 3.202716 5.937684 4.461033 6.697512 4.292836 6.890912 7.625985 9.065684 10.215208 0.000000 2.856049 6.982527 7.155278 9.282934 8.381584 10.101802 8.138286 9.899157 8.087016 9.839053 10.626987 12.228849 12.578414 11.701857 3.598428 1.471848 3.528591 6.850056 5.608321 8.228579 4.320892 8.813554 9.186111 10.251771 11.653378 4.027962 0.000000 2.864545 6.532067 5.493863 7.856898 7.431377 8.120172 6.098094 6.981616 5.217359 7.457642 7.536711 9.500947 9.904593 9.545646 4.142494 3.402031 1.470741 5.651420 4.486512 6.783245 3.847163 6.751937 6.530834 7.561574 9.081907 4.592783 3.958076 0.000000 4.075673 6.666122 7.331411 8.046596 6.106552 7.580456 5.607003 7.979553 7.334717 9.435039 9.948631 10.284279 11.524674 10.093317 2.429235 5.174118 4.484131 6.235304 4.897724 6.682835 5.112892 6.813137 7.763117 9.259489 10.227391 1.528484 5.452306 5.914910 0.000000 4.088681 7.726686 7.845407 10.126860 9.457628 11.213663 9.353580 10.972923 9.005693 10.529609 11.403198 13.205400 13.335716 12.574320 5.039899 2.429557 4.718684 7.728362 6.656068 9.205815 5.214719 9.890100 10.167038 11.085099 12.519411 5.552863 1.528598 4.782553 6.957046 0.000000 4.096066 7.837957 6.688193 8.897752 8.394378 8.761671 6.668532 7.287065 5.850215 8.323113 8.008874 9.936567 10.521683 10.303690 5.016579 4.680399 2.429175 6.827890 5.633184 7.770859 5.230944 7.470313 7.121455 8.209849 9.699497 5.058181 4.916936 1.529214 6.298500 5.762929 0.000000 3.046374 2.733815 3.379314 4.131584 2.704221 4.564080 2.957665 5.340616 4.175101 5.610337 6.674222 7.225494 7.962459 6.516951 2.784075 4.512322 3.915671 2.149371 1.104820 2.837104 2.186995 3.501872 4.531394 5.758852 6.771885 3.945710 5.749469 5.082885 4.097041 6.927733 6.122386 0.000000 2.999114 3.367587 2.681108 4.172310 3.515857 4.379909 2.514735 4.230392 2.682626 4.682059 5.353144 6.439951 7.093645 6.095582 3.425153 4.563502 3.132600 2.145834 1.104800 2.918811 2.193299 3.030002 3.450154 4.717699 5.991645 4.450688 5.832464 3.955660 4.932433 6.937864 4.915219 1.778662 0.000000 2.466336 2.592509 3.406270 5.101567 4.478346 6.526146 5.184412 7.098977 5.297852 6.235863 7.655407 8.822184 8.983701 7.784143 3.177431 2.999405 3.943719 2.820149 2.193724 4.270961 1.103926 5.339481 6.013002 6.866461 8.045803 4.648757 4.405267 4.776830 5.366764 5.171063 6.195729 2.522807 3.108757 0.000000 2.477454 3.180779 2.635142 5.078706 4.991921 6.389080 4.966250 6.314518 4.217259 5.357562 6.508864 8.171553 8.177401 7.390582 3.822957 3.118968 3.253072 2.767248 2.196491 4.292971 1.105592 5.034152 5.235472 5.985945 7.364796 5.167993 4.565916 3.624025 6.105938 5.216088 5.084027 3.106894 2.578483 1.775457 0.000000 3.007933 6.836375 6.889644 8.258271 6.750769 7.893048 5.659632 7.592085 6.619394 9.018370 9.274630 10.176322 11.247806 10.190943 2.116083 4.081332 2.710958 6.152183 4.643877 6.878443 4.544583 6.853543 7.394263 8.857426 10.062509 1.107576 4.241643 3.988912 2.190510 5.751631 4.186903 4.298991 4.370623 5.120853 5.273087 0.000000 3.265453 7.099680 7.609296 8.951682 7.324986 8.945057 6.843279 9.026161 7.900603 10.036587 10.604672 11.469709 12.426314 11.199002 2.110333 3.730211 3.719821 6.762680 5.298068 7.634422 4.868194 7.928174 8.652428 10.057207 11.238800 1.109368 3.549919 4.974583 2.181409 5.028654 5.425287 4.823661 5.378438 5.084678 5.695636 1.800376 0.000000 3.232025 7.183689 7.656858 9.554640 8.430832 10.315469 8.358840 10.333446 8.644851 10.391567 11.254649 12.646082 13.105771 12.063506 3.447228 2.108143 4.119480 7.159855 5.889035 8.464099 4.706524 9.101983 9.640576 10.776135 12.110122 3.706681 1.108612 4.812442 4.988842 2.182806 5.690799 5.826661 6.208102 4.634781 5.160644 4.148605 3.014498 0.000000 3.034222 7.537370 7.468721 9.640860 8.714922 10.206691 8.124816 9.752301 8.025343 10.013245 10.565564 12.218752 12.671578 11.897397 3.732913 2.127170 3.137437 7.205785 5.868272 8.513125 4.728998 8.907590 9.174287 10.301349 11.736604 3.858802 1.110781 3.431422 5.360897 2.186770 4.111771 6.025891 5.888120 5.038179 4.940707 3.800518 3.399652 1.797915 0.000000 3.252158 6.079063 4.731310 7.187221 7.054460 7.556741 5.704962 6.303295 4.396952 6.514575 6.574569 8.705279 8.956811 8.737474 4.645921 3.908948 2.112484 5.118079 4.179603 6.228123 3.665292 6.167480 5.772230 6.665377 8.215621 5.305706 4.725990 1.109314 6.515758 5.426186 2.181946 4.964336 3.585059 4.660634 3.201437 4.758817 5.810592 5.609021 4.368497 0.000000 3.033766 6.872845 5.968494 8.463136 8.086122 8.987266 7.014796 7.969098 6.078416 8.100649 8.342008 10.405258 10.658910 10.304115 4.464577 2.960023 2.124315 6.176668 5.050596 7.453552 4.097810 7.595857 7.411921 8.353191 9.890738 4.961277 3.317132 1.109753 6.398741 3.878485 2.187853 5.655791 4.714293 4.859867 3.781749 4.491320 5.123493 4.308368 2.829328 1.795024 0.000000 4.376205 6.484687 7.483706 8.033069 6.004154 7.787423 5.997798 8.518289 7.828167 9.691837 10.426517 10.652294 11.824290 10.247139 2.667777 5.306406 5.141699 6.286519 5.064085 6.741003 5.218334 7.084225 8.181014 9.619811 10.523158 2.175015 5.607078 6.597367 1.103587 7.041318 7.150535 4.154899 5.325518 5.244516 6.279273 3.104197 2.531186 4.996024 5.717565 7.158427 6.980880 0.000000 4.218752 6.243068 6.798403 7.299775 5.334070 6.592757 4.643200 7.017133 6.574782 8.679134 9.111230 9.283558 10.621676 9.178162 2.700045 5.583189 4.491203 5.673373 4.422898 5.918791 4.960505 5.900797 6.878805 8.400761 9.298643 2.176872 6.082425 5.913141 1.103750 7.589477 6.277869 3.581370 4.350834 5.321359 5.940661 2.528845 3.099964 5.760743 5.973918 6.363792 6.552861 1.790192 0.000000 4.971095 7.761927 8.361312 9.045944 7.071414 8.375009 6.394392 8.657791 8.163799 10.375945 10.742378 11.013516 12.369443 10.968349 3.399249 5.966999 5.158017 7.288894 5.941253 7.669344 6.153988 7.674853 8.579603 10.112241 11.057098 2.176129 6.032902 6.513008 1.106200 7.532901 6.675714 5.160994 5.879224 6.440062 7.111883 2.548433 2.520527 5.512093 5.809196 7.203662 6.996667 1.794173 1.793726 0.000000 4.252444 7.782403 7.605464 10.058153 9.608087 11.184332 9.355734 10.738650 8.687627 10.170734 10.956183 12.951432 12.964000 12.380204 5.486547 2.698219 4.625413 7.687243 6.690245 9.193738 5.234010 9.815730 9.925937 10.751281 12.232325 6.077183 2.178228 4.362979 7.539536 1.103784 5.351897 7.125427 6.876767 5.324624 5.011804 6.121478 5.692614 3.101613 2.531916 4.897964 3.337842 7.724448 8.063735 8.145221 0.000000 4.376932 7.418674 7.766057 9.952294 9.330097 11.260780 9.537705 11.245394 9.238798 10.518492 11.597205 13.330797 13.363564 12.515574 5.281805 2.665897 5.322395 7.621164 6.686337 9.125505 5.191463 9.969267 10.334289 11.182169 12.566328 5.971216 2.171496 5.497272 7.269512 1.103294 6.626919 6.937529 7.130265 4.923765 5.205108 6.331909 5.465103 2.528080 3.100213 6.009898 4.641429 7.197791 7.894090 7.928061 1.788216 0.000000 4.979966 8.782849 8.927960 11.188784 10.433183 12.191956 10.268696 11.908020 9.988273 11.599785 12.405978 14.208126 14.390750 13.631211 5.747038 3.400207 5.471491 8.778760 7.651991 10.232115 6.250951 10.877560 11.159848 12.118053 13.560110 6.032190 2.177924 5.501368 7.419319 1.106088 6.275474 7.858913 7.896391 6.208987 6.294464 6.207088 5.348614 2.525099 2.539576 6.248548 4.577162 7.508874 8.151933 7.864304 1.795443 1.794164 0.000000 4.253497 8.417100 7.496040 9.641872 8.927322 9.453798 7.271277 8.114388 6.767128 9.279527 9.020941 10.814721 11.500482 11.165532 4.947587 4.674728 2.697610 7.487671 6.172629 8.446446 5.692688 8.191478 7.984879 9.156193 10.619432 4.721164 4.599807 2.177866 6.000724 5.500081 1.103806 6.512702 5.537220 6.569981 5.690112 3.813909 4.916588 5.268875 3.639993 3.100681 2.531706 6.872295 6.139304 6.238396 5.222252 6.451838 5.848922 0.000000 4.390128 7.765343 6.544298 8.530425 7.984439 8.091706 5.999987 6.480252 5.303791 7.929691 7.420021 9.186458 9.942891 9.730613 5.083960 5.309317 2.667808 6.625636 5.463429 7.371540 5.371723 6.873812 6.484516 7.644804 9.075714 5.052174 5.683595 2.173563 6.094526 6.670949 1.103495 5.898690 4.596006 6.405053 5.309808 4.096089 5.600725 6.356517 4.917215 2.530604 3.101827 7.021733 5.906680 6.439254 6.327610 7.484315 7.221484 1.789131 0.000000 4.987259 8.528344 7.181120 9.503993 9.210795 9.433228 7.443757 7.753460 6.278806 8.632819 8.179259 10.324234 10.763969 10.763801 6.053295 5.378674 3.399457 7.508928 6.435666 8.468476 5.978052 8.133498 7.602430 8.544776 10.060342 6.144527 5.563771 2.178170 7.403306 6.177893 1.106068 7.031423 5.702927 6.939681 5.656794 5.282718 6.460072 6.435708 4.756572 2.521077 2.541056 8.247028 7.376411 7.768038 5.599102 7.066173 6.644963 1.795286 1.793590 0.000000 C14H19F13O3Si C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 491.2127415999996 AuxInfo=1/0/N:29,30,31,26,27,28,19,21,18,20,22,23,24,25,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,1/E:(1,2,3)(4,5,6)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26,27)(28,29,30)/rA:50SiFFFFFFFFFFFFFOOOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s1;s1;s1;s2s3;s18;s4s5s18;s1s19;s6s7s20;s8s9s22;s10s11s23;s12s13s14s24;s15;s16;s17;s26;s27;s28;s19;s19;s21;s21;s26;s26;s27;s27;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2370345 0.0622660 0.0602158 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= 26106 NPrTT= 134093 LenC2= 19413 LenP2D= 56506. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 356 RedAO= T EigKep= 1.99D-03 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 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= 332 333 333 333 333 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -2355.04857333817 -2334.53612884109 20.512444497081 -2354.12884054089 -19.592711699803 -2355.71705924990 -1.588218709007 -2355.78076663767 -0.063707387777 -2355.79305915428 -0.012292516611 -2355.79495231697 -0.001893162685 -2355.79508623491 -0.000133917939 -2355.79512558108 -0.000039346169 -2355.79542308133 -0.000297500252 -2355.79542583466 -0.000002753332 -2355.79542604882 -0.000000214161 -2355.79542705261 -0.000001003787 -2355.79542709318 -0.000000040577 -2355.79542709432 -0.000000001133 -2355.79542709470 -0.000000000383 -2355.79542709477 -0.000000000067 -2355.79542709 17 2.345905851021e+03 -1.362841162433e+04 4.899317155881e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 403714 IEndB= 403714 NGot= 402653184 MDV= 402393203 LenX= 402393203 LenY= 402266026 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 402652324 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= 620000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.93D-14 1.00D-09 XBig12= 1.66D+02 1.82D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.93D-14 1.00D-09 XBig12= 5.75D+01 8.91D-01. 150 vectors produced by pass 2 Test12= 2.93D-14 1.00D-09 XBig12= 4.57D-01 6.90D-02. 150 vectors produced by pass 3 Test12= 2.93D-14 1.00D-09 XBig12= 4.34D-04 2.44D-03. 104 vectors produced by pass 4 Test12= 2.93D-14 1.00D-09 XBig12= 1.40D-07 3.72D-05. 15 vectors produced by pass 5 Test12= 2.93D-14 1.00D-09 XBig12= 1.84D-11 3.75D-07. 3 vectors produced by pass 6 Test12= 2.93D-14 1.00D-09 XBig12= 6.56D-15 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 722 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.450 -0.986 183.782 2.929 -3.148 177.659 292.256 2.932 296.521 -0.368 -0.991 296.487 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10308S 2017-07-29T08:15:55.000+02:00 -65.53248 -24.35466 -24.35421 -24.35351 -24.35309 -24.35141 -24.35116 -24.35021 -24.35004 -24.34980 -24.33542 -24.33389 -24.31046 -24.30699 -18.76284 -18.76200 -18.76047 -10.21128 -10.16744 -10.16656 -10.16176 -10.14418 -10.11487 -9.95875 -9.95801 -9.95224 -9.94555 -9.91139 -9.89292 -9.89257 -9.88823 -5.14766 -3.55937 -3.55915 -3.55644 -1.24942 -1.22954 -1.21507 -1.20342 -1.19206 -1.17021 -1.16555 -1.16361 -1.16161 -1.15810 -1.15658 -1.14214 -1.11268 -0.93041 -0.90741 -0.90436 -0.81420 -0.78521 -0.75735 -0.72266 -0.69286 -0.68480 -0.68266 -0.67906 -0.65401 -0.62283 -0.60513 -0.58607 -0.58285 -0.58079 -0.56962 -0.56698 -0.56312 -0.56003 -0.55912 -0.55571 -0.54905 -0.54172 -0.53176 -0.52485 -0.52309 -0.50412 -0.49057 -0.47413 -0.45213 -0.44844 -0.44716 -0.44602 -0.44047 -0.43691 -0.43617 -0.43062 -0.42788 -0.42321 -0.42186 -0.41862 -0.41619 -0.41569 -0.41219 -0.41184 -0.40890 -0.40407 -0.40297 -0.39980 -0.39751 -0.39565 -0.39362 -0.39201 -0.38717 -0.38303 -0.38008 -0.37807 -0.37215 -0.36831 -0.36495 -0.36157 -0.35807 -0.35744 -0.35457 -0.34926 -0.34314 -0.34039 -0.33608 -0.33451 -0.33013 -0.32432 -0.32144 -0.31117 -0.28784 -0.26606 -0.25520 -0.24126 -0.23830 -0.23068 -0.09688 -0.09579 -0.06307 -0.05666 -0.02229 -0.01947 0.00033 0.00511 0.02140 0.02819 0.03138 0.03786 0.04193 0.04817 0.06030 0.07115 0.07305 0.07954 0.08745 0.09086 0.09481 0.09768 0.10717 0.11328 0.11650 0.11915 0.12370 0.12742 0.13031 0.13335 0.13898 0.14229 0.15147 0.15702 0.16093 0.16561 0.16845 0.16936 0.17281 0.17440 0.17922 0.18198 0.18482 0.18673 0.19032 0.19248 0.19456 0.20820 0.21154 0.22238 0.23401 0.23608 0.24015 0.24390 0.25624 0.25973 0.26533 0.26902 0.27276 0.27611 0.27993 0.28151 0.28630 0.29172 0.29801 0.30358 0.30720 0.31013 0.31504 0.32327 0.32605 0.32722 0.33802 0.34714 0.36545 0.37000 0.37331 0.38766 0.39399 0.40413 0.41029 0.41583 0.42980 0.43801 0.43885 0.44713 0.46316 0.47821 0.48184 0.49916 0.50515 0.52669 0.53860 0.56367 0.58591 0.59700 0.64084 0.66917 0.67406 0.68871 0.70262 0.70903 0.72923 0.73459 0.74296 0.76141 0.77212 0.77871 0.78315 0.78922 0.79528 0.81913 0.82073 0.82604 0.83614 0.84400 0.84968 0.85433 0.86552 0.86596 0.87668 0.88574 0.89783 0.90039 0.90778 0.91664 0.92579 0.93091 0.94292 0.95277 0.95820 0.96751 0.97492 0.98547 0.98873 1.00148 1.00336 1.01456 1.01762 1.02457 1.02906 1.03329 1.04603 1.05532 1.05710 1.06256 1.06767 1.07210 1.07519 1.07694 1.08071 1.08211 1.08901 1.09230 1.10055 1.10493 1.11068 1.12065 1.12335 1.12705 1.13536 1.14283 1.16052 1.17554 1.19410 1.20829 1.22335 1.23937 1.24280 1.26309 1.27166 1.27579 1.29756 1.33042 1.35945 1.39646 1.57574 1.59035 1.74695 1.75340 1.77975 1.83081 1.86943 1.91658 1.96034 1.97719 2.00221 2.01849 2.06591 2.07787 2.10253 2.11495 4.95283 5.00422 5.06327 5.58113 22.12463 22.25586 22.33657 22.39487 22.41658 22.45120 22.47277 22.48476 22.49791 22.56963 22.61075 22.62023 22.62995 22.63864 41.48013 41.50143 41.56153 52.85716 52.86931 52.88618 52.91941 52.93715 52.95163 52.95995 52.96891 52.97807 52.98838 52.98950 53.00627 53.01249 142.93093 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Si F F F F F F F F F F F F F O O O 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 1.540610 -0.162791 -0.166073 -0.130615 -0.134138 -0.127138 -0.131977 -0.120398 -0.131556 -0.114017 -0.127592 -0.124242 -0.122936 -0.122787 -0.616048 -0.592220 -0.603077 0.307892 -0.435624 0.211651 -0.907397 0.246251 0.249204 0.205872 0.371717 -0.200023 -0.201572 -0.211311 -0.658473 -0.656961 -0.656067 0.287650 0.257336 0.293222 0.278043 0.223748 0.194142 0.211634 0.195364 0.205972 0.204869 0.228928 0.224183 0.202627 0.221525 0.233847 0.202533 0.220313 0.230949 0.204948 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 29 30 31 Si F F F F F F F F F F F F F O O O C C C C C C C C C C C C C C 1.540610 -0.162791 -0.166073 -0.130615 -0.134138 -0.127138 -0.131977 -0.120398 -0.131556 -0.114017 -0.127592 -0.124242 -0.122936 -0.122787 -0.616048 -0.592220 -0.603077 0.307892 0.109362 0.211651 -0.336131 0.246251 0.249204 0.205872 0.371717 0.217867 0.205426 0.199531 -0.002734 0.000943 0.000144 0.00000 -1.94943173e+00 8.35249312e-01 6.70923375e-01 2.14450442e+02 -9.86136641e-01 1.83782347e+02 2.92879676e+00 -3.14819737e+00 1.77658646e+02 -27.3206 -13.0278 -1.4007 -0.0008 -0.0008 0.0008 4.3623 6.1308 10.7046 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -26.6893 -12.3222 10.2023 15.7347 21.1393 25.5706 35.7325 39.7862 42.5752 47.9106 50.8365 59.7466 66.2173 77.4698 89.1205 97.3804 107.7318 109.0720 122.0600 133.8997 145.6170 153.3562 166.4812 180.5639 196.1615 203.1373 215.1867 231.2123 239.2228 240.1911 248.7807 251.0243 255.5717 256.0676 266.3586 283.5522 285.2356 298.1576 298.8251 303.9674 304.5779 314.2866 327.4483 329.3662 336.1802 379.0243 396.7651 409.1434 416.4992 421.4138 435.3874 448.5324 463.5038 509.9226 522.6950 553.3850 563.1724 581.7530 585.9831 588.3961 654.4461 671.2757 697.3008 715.3946 761.9192 801.7451 802.8556 805.7377 806.1342 819.3671 876.3527 878.6509 933.5984 938.6246 942.4460 949.9468 974.0230 995.2479 1004.5136 1019.6761 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