Gaussian 09 GINC-KIMIK2080 CBGUSER 000147411 EM64L-G09RevD.01 20-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 304.2547999999998 0 1 AuxInfo=1/0/N:19,20,9,10,11,12,13,14,15,16,17,18,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)(17,18)(19,20)/CRV:13.1,14.1,15.1,16.1/rA:46SSOOO1O1O1O1CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;s9;s9;s10;s11;s12;s13;s14;s3s15;s4s16;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16820.inp" -scrdir="/scratch/" chk=000147411.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 000147411 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 32 32 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 2 2 3 4 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 20 3 5 6 19 4 7 8 20 17 18 10 11 21 22 12 23 24 13 25 26 14 27 28 15 29 30 16 31 32 17 33 34 18 35 36 37 38 39 40 41 42 43 44 45 46 1.6333 1.4487 1.4488 1.7747 1.6333 1.4486 1.4489 1.7747 1.4202 1.4203 1.5304 1.5297 1.0968 1.0968 1.5299 1.0966 1.0968 1.5299 1.0968 1.0968 1.5317 1.0968 1.0972 1.5316 1.0967 1.0968 1.5331 1.0972 1.0974 1.5239 1.0972 1.0972 1.5249 1.0971 1.096 1.0958 1.0958 1.0957 1.0956 1.0917 1.092 1.0915 1.0916 1.0921 1.0916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 5 6 4 4 4 7 7 8 1 2 10 10 10 11 11 21 9 9 9 12 12 23 9 9 9 13 13 25 10 10 10 14 14 27 11 11 11 15 15 29 12 12 12 16 16 31 13 13 13 17 17 33 14 14 14 18 18 35 3 3 3 15 15 37 4 4 4 16 16 39 1 1 1 41 41 42 2 2 2 44 44 45 1 1 1 1 1 1 2 2 2 2 2 2 3 4 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 5 6 19 6 19 19 7 8 20 8 20 20 17 18 11 21 22 21 22 22 12 23 24 23 24 24 13 25 26 25 26 26 14 27 28 27 28 28 15 29 30 29 30 30 16 31 32 31 32 32 17 33 34 33 34 34 18 35 36 35 36 36 15 37 38 37 38 38 16 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 109.3966 109.408 96.7151 122.0224 108.1535 108.1585 109.3995 109.4046 96.7149 122.0251 108.1554 108.1539 118.7088 118.7055 111.3188 109.6345 109.5023 109.4969 109.6314 107.164 111.213 109.879 109.4817 109.4237 109.5776 107.1775 111.336 109.6516 109.4829 109.6335 109.4902 107.1523 113.4365 109.432 109.2482 109.1184 108.6354 106.7512 111.2572 109.5601 109.7327 109.5975 109.3988 107.2054 115.6774 108.1562 108.8788 109.0708 108.3818 106.278 112.2314 110.1611 110.1104 109.0979 109.2286 105.8008 114.4864 108.0034 109.2303 108.485 109.1603 107.227 109.9576 109.0612 109.1354 110.0677 110.0835 108.5042 110.991 109.2297 109.0224 109.8606 109.3582 108.3297 108.917 108.1195 108.9137 109.9894 110.8524 109.9894 108.9119 108.1217 108.9123 109.9912 110.8477 109.9965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 19 3 3 3 5 5 5 6 6 6 7 8 20 4 4 4 7 7 7 8 8 8 1 1 1 2 2 2 11 11 11 21 21 21 22 22 22 10 10 10 21 21 21 22 22 22 9 9 9 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 10 10 10 27 27 27 28 28 28 11 11 11 29 29 29 30 30 30 12 12 12 31 31 31 32 32 32 13 13 13 33 33 33 34 34 34 14 14 14 35 35 35 36 36 36 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 3 3 3 19 19 19 19 19 19 19 19 19 4 4 4 20 20 20 20 20 20 20 20 20 17 17 17 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 17 17 17 41 42 43 41 42 43 41 42 43 18 18 18 44 45 46 44 45 46 44 45 46 15 37 38 16 39 40 12 23 24 12 23 24 12 23 24 13 25 26 13 25 26 13 25 26 14 27 28 14 27 28 14 27 28 15 29 30 15 29 30 15 29 30 16 31 32 16 31 32 16 31 32 17 33 34 17 33 34 17 33 34 18 35 36 18 35 36 18 35 36 3 37 38 3 37 38 3 37 38 4 39 40 4 39 40 4 39 40 68.0375 -68.0228 -179.9969 60.5128 -179.9913 -60.4972 173.4997 -67.0044 52.4897 -52.4879 67.0081 -173.4979 68.0301 -68.0335 179.9985 60.4768 179.9732 -60.5236 173.4673 -67.0363 52.4669 -52.5189 66.9776 -173.5192 179.9973 -59.2255 59.154 -179.9935 58.7266 -59.4745 -178.6835 -57.3736 60.08 -57.3767 63.9332 -178.6133 59.9297 -178.7604 -61.3068 -178.6538 59.8447 -57.4461 59.9591 -61.5423 -178.8332 -57.3423 -178.8438 63.8653 -176.3446 61.551 -54.9944 62.0796 -60.0248 -176.5702 -55.1642 -177.2686 66.186 178.3784 -60.2788 57.1692 -60.1096 61.2332 178.6812 57.175 178.5178 -64.0342 177.8324 -59.5385 55.5425 -59.8889 62.7402 177.8211 56.1394 178.7685 -66.1506 178.6432 56.8673 -59.4496 57.3222 -64.4537 179.2294 -59.9524 178.2717 61.9548 176.1522 55.199 -61.1075 54.0087 -66.9445 176.749 -61.2941 177.7527 61.4462 179.1704 59.0011 -60.5585 -58.4487 -178.618 61.8224 56.7618 -63.4074 177.033 -60.8033 60.1052 178.8768 59.8838 -179.2077 -60.4361 176.4185 -62.673 56.0986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 276 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 46 46 46 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= 16290 NPrTT= 79102 LenC2= 10780 LenP2D= 32461. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.21D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00331 0.00343 0.00349 0.00357 0.00370 0.00372 0.00383 0.00443 0.00449 0.00704 0.00705 0.01339 0.01425 0.02055 0.02179 0.03454 0.03467 0.03477 0.03484 0.03504 0.03523 0.03577 0.03685 0.04796 0.04813 0.04814 0.04816 0.04823 0.04824 0.04841 0.04891 0.05196 0.05653 0.05681 0.05746 0.06561 0.06647 0.06649 0.06650 0.07792 0.08202 0.08222 0.08324 0.08334 0.08418 0.08423 0.08433 0.08454 0.08568 0.10051 0.11047 0.11219 0.11239 0.11492 0.12072 0.12176 0.12205 0.12267 0.12269 0.12276 0.12296 0.12445 0.13424 0.13462 0.14386 0.15552 0.16000 0.16000 0.16000 0.16001 0.16139 0.16975 0.18857 0.19378 0.19393 0.21867 0.21907 0.21911 0.21913 0.21923 0.21967 0.21976 0.22024 0.22075 0.23360 0.24998 0.25008 0.25698 0.26114 0.28216 0.29154 0.29295 0.29327 0.29408 0.29435 0.29463 0.29741 0.30033 0.30327 0.33965 0.33992 0.33995 0.33999 0.34000 0.34025 0.34038 0.34038 0.34041 0.34042 0.34043 0.34049 0.34055 0.34064 0.34094 0.34155 0.34159 0.34168 0.34187 0.34403 0.34576 0.34616 0.34620 0.34630 0.34634 0.34873 0.37659 0.42411 0.45289 0.46144 0.96444 0.96482 0.96532 RFO step: Lambda=-7.78869269D-08. 1 2 0.00135006 0.00000069 0.00000042 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 3.53079 3.06120 3.06101 3.58290 3.52343 3.06036 3.06029 3.58246 2.80617 2.81240 2.92037 2.92011 2.09778 2.09766 2.92008 2.09768 2.09772 2.92066 2.09729 2.09728 2.91912 2.09805 2.09851 2.92580 2.09666 2.09656 2.91815 2.09179 2.09762 2.90059 2.09106 2.09121 2.90165 2.09252 2.09734 2.09257 2.09287 2.09329 2.09129 2.07358 2.07590 2.07356 2.07359 2.07586 2.07350 1.91858 1.91678 1.63060 2.08705 1.92837 1.92830 1.91600 1.91738 1.63097 2.08788 1.92903 1.92827 1.98230 1.97849 1.97414 1.90714 1.90773 1.90811 1.90783 1.85510 1.97744 1.90733 1.90728 1.90618 1.90716 1.85441 1.97471 1.90717 1.90740 1.90731 1.90748 1.85600 1.97376 1.90668 1.90659 1.90762 1.91085 1.85454 1.96143 1.90703 1.90760 1.91326 1.91285 1.85883 1.96595 1.91546 1.90902 1.90461 1.90725 1.85844 1.94769 1.91849 1.91786 1.90289 1.90328 1.87195 1.98962 1.92252 1.91614 1.89893 1.86886 1.86288 1.83862 1.91445 1.91498 1.94001 1.93862 1.91576 1.84449 1.91070 1.90686 1.93988 1.94112 1.91911 1.84967 1.84905 1.84966 1.96887 1.96510 1.96892 1.85006 1.84848 1.85017 1.96810 1.96583 1.96869 1.15657 -1.17409 3.13307 1.04467 3.14039 -1.04702 3.01268 -1.17478 0.92100 -0.92137 1.17436 -3.01305 1.13970 -1.19041 3.11650 1.04919 -3.13925 -1.04378 3.01469 -1.17375 0.92172 -0.91765 1.17709 -3.01062 3.12240 -1.07139 1.03437 3.11766 1.02704 -1.07546 3.13950 -1.01392 1.00851 -1.01383 1.11593 3.13836 1.00957 3.13933 -1.12142 3.13660 1.00736 -1.01696 1.00729 -1.12195 3.13691 -1.01671 3.13723 1.11291 3.13455 1.00591 -1.01593 1.00415 -1.12449 3.13685 -1.01757 3.13697 1.11513 3.13900 -1.01640 1.01134 -1.01502 1.11276 3.14050 1.00942 3.13721 -1.11824 3.13736 -1.02005 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0.00003 -0.00002 0.00000 -0.00002 0.00005 -0.00002 0.00002 -0.00003 0.00000 0.00002 0.00003 -0.00002 0.00002 -0.00003 -0.00001 -0.00002 0.00004 0.00000 0.00001 -0.00005 0.00002 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00003 -0.00006 0.00001 -0.00001 0.00007 0.00000 -0.00001 -0.00006 -0.00002 0.00003 0.00005 0.00001 -0.00002 0.00004 0.00003 0.00005 -0.00005 -0.00006 0.00000 -0.00001 -0.00001 0.00003 0.00001 0.00000 -0.00001 0.00007 0.00008 0.00007 -0.00004 -0.00010 -0.00004 0.00008 0.00007 0.00007 -0.00005 -0.00009 -0.00004 -0.00021 -0.00006 -0.00013 -0.00008 -0.00006 -0.00003 -0.00012 -0.00010 -0.00008 -0.00004 -0.00002 0.00001 -0.00042 -0.00030 -0.00036 -0.00011 -0.00009 -0.00007 -0.00015 -0.00014 -0.00012 -0.00008 -0.00007 -0.00005 -0.00006 -0.00008 -0.00004 -0.00023 -0.00023 -0.00022 -0.00035 -0.00031 -0.00029 -0.00029 -0.00025 -0.00023 -0.00032 -0.00028 -0.00026 0.00028 0.00023 0.00021 0.00022 0.00017 0.00015 0.00023 0.00018 0.00016 0.00010 0.00004 0.00005 0.00005 0.00000 0.00001 0.00004 -0.00002 0.00000 -0.00017 -0.00014 -0.00009 -0.00010 -0.00008 -0.00003 -0.00010 -0.00008 -0.00003 0.00004 0.00007 0.00003 0.00010 0.00013 0.00010 0.00008 0.00011 0.00008 0.00018 0.00013 0.00014 0.00014 0.00009 0.00010 0.00014 0.00008 0.00009 0.00033 0.00031 0.00032 0.00029 0.00028 0.00029 0.00032 0.00031 0.00032 -0.00021 -0.00024 -0.00016 -0.00019 -0.00022 -0.00014 -0.00016 -0.00019 -0.00011 -0.00018 -0.00019 -0.00020 -0.00020 -0.00022 -0.00023 -0.00019 -0.00020 -0.00021 0.00025 0.00020 0.00019 -0.00030 0.00011 0.00019 0.00019 -0.00030 -0.00028 -0.00035 -0.00007 -0.00005 0.00001 0.00000 -0.00004 0.00001 0.00000 -0.00006 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 -0.00004 0.00000 -0.00004 0.00013 -0.00003 -0.00002 0.00014 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 -0.00003 -0.00001 -0.00003 -0.00002 -0.00007 -0.00003 0.00008 0.00005 -0.00003 -0.00003 -0.00003 -0.00003 0.00006 0.00005 -0.00010 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0.00008 0.00015 0.00030 0.00019 0.00026 0.00001 -0.00006 -0.00004 -0.00010 -0.00017 -0.00015 -0.00002 -0.00009 -0.00007 -0.00025 -0.00015 -0.00020 -0.00015 -0.00005 -0.00010 -0.00023 -0.00013 -0.00018 0.00005 0.00007 0.00012 0.00011 0.00014 0.00018 0.00006 0.00009 0.00014 0.00011 0.00010 -0.00004 0.00002 0.00001 -0.00013 0.00007 0.00006 -0.00008 0.00047 0.00046 0.00042 0.00048 0.00048 0.00044 0.00042 0.00041 0.00037 -0.00034 -0.00041 -0.00024 -0.00031 -0.00038 -0.00021 -0.00025 -0.00032 -0.00014 -0.00044 -0.00042 -0.00058 -0.00041 -0.00038 -0.00054 -0.00044 -0.00041 -0.00057 3.53104 3.06139 3.06120 3.58260 3.52354 3.06056 3.06048 3.58216 2.80589 2.81205 2.92030 2.92006 2.09779 2.09766 2.92004 2.09768 2.09772 2.92060 2.09729 2.09728 2.91913 2.09805 2.09849 2.92576 2.09666 2.09655 2.91811 2.09178 2.09758 2.90072 2.09103 2.09119 2.90179 2.09251 2.09733 2.09255 2.09286 2.09328 2.09127 2.07357 2.07587 2.07355 2.07358 2.07583 2.07349 1.91855 1.91676 1.63053 2.08702 1.92846 1.92836 1.91597 1.91735 1.63094 2.08785 1.92909 1.92832 1.98220 1.97841 1.97421 1.90718 1.90770 1.90815 1.90781 1.85500 1.97743 1.90740 1.90727 1.90622 1.90716 1.85433 1.97470 1.90723 1.90740 1.90737 1.90745 1.85592 1.97382 1.90669 1.90657 1.90764 1.91079 1.85452 1.96145 1.90706 1.90758 1.91331 1.91281 1.85878 1.96591 1.91544 1.90902 1.90466 1.90721 1.85848 1.94770 1.91852 1.91784 1.90288 1.90317 1.87206 1.98960 1.92257 1.91617 1.89891 1.86881 1.86288 1.83868 1.91456 1.91510 1.93983 1.93847 1.91580 1.84457 1.91077 1.90700 1.93969 1.94097 1.91918 1.84964 1.84922 1.84964 1.96886 1.96502 1.96892 1.85004 1.84863 1.85016 1.96808 1.96576 1.96868 1.15630 -1.17427 3.13286 1.04453 3.14031 -1.04703 3.01250 -1.17491 0.92094 -0.92146 1.17432 -3.01302 1.13907 -1.19095 3.11591 1.04901 -3.13939 -1.04386 3.01448 -1.17392 0.92161 -0.91780 1.17699 -3.01067 3.12223 -1.07168 1.03428 3.11723 1.02676 -1.07595 3.13942 -1.01391 1.00846 -1.01378 1.11608 3.13844 1.00951 3.13936 -1.12146 3.13691 1.00757 -1.01669 1.00748 -1.12187 3.13706 -1.01641 3.13742 1.11317 3.13456 1.00585 -1.01597 1.00405 -1.12466 3.13671 -1.01760 3.13688 1.11506 3.13875 -1.01655 1.01113 -1.01517 1.11272 3.14040 1.00920 3.13708 -1.11842 3.13741 -1.01998 1.01292 -1.01761 1.10820 3.14109 1.00710 3.13291 -1.11738 3.13654 1.02309 -1.03328 1.01221 -1.10124 3.12557 -1.02201 -3.13546 1.09135 -3.13274 1.01024 -1.03634 1.01855 -1.12165 3.11495 -1.00722 3.13575 1.08917 3.13828 1.06582 -1.07252 -1.02238 -3.09483 1.05002 1.01640 -1.05606 3.08879 -1.14995 0.92139 3.06573 1.00315 3.07449 -1.06436 3.01044 -1.20140 0.94293 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000013 0.006598 0.001350 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.198969e-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 1 1 1 1 2 2 2 2 3 4 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 20 3 5 6 19 4 7 8 20 17 18 10 11 21 22 12 23 24 13 25 26 14 27 28 15 29 30 16 31 32 17 33 34 18 35 36 37 38 39 40 41 42 43 44 45 46 1.8684 1.6199 1.6198 1.896 1.8645 1.6195 1.6194 1.8958 1.485 1.4883 1.5454 1.5453 1.1101 1.11 1.5452 1.11 1.1101 1.5455 1.1098 1.1098 1.5447 1.1102 1.1105 1.5483 1.1095 1.1095 1.5442 1.1069 1.11 1.5349 1.1065 1.1066 1.5355 1.1073 1.1099 1.1073 1.1075 1.1077 1.1067 1.0973 1.0985 1.0973 1.0973 1.0985 1.0972 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 3 3 3 5 5 6 4 4 4 7 7 8 1 2 10 10 10 11 11 21 9 9 9 12 12 23 9 9 9 13 13 25 10 10 10 14 14 27 11 11 11 15 15 29 12 12 12 16 16 31 13 13 13 17 17 33 14 14 14 18 18 35 3 3 3 15 15 37 4 4 4 16 16 39 1 1 1 41 41 42 2 2 2 44 44 45 1 1 1 1 1 1 2 2 2 2 2 2 3 4 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 5 6 19 6 19 19 7 8 20 8 20 20 17 18 11 21 22 21 22 22 12 23 24 23 24 24 13 25 26 25 26 26 14 27 28 27 28 28 15 29 30 29 30 30 16 31 32 31 32 32 17 33 34 33 34 34 18 35 36 35 36 36 15 37 38 37 38 38 16 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 109.9268 109.8234 93.4263 119.5791 110.4877 110.4836 109.7786 109.8578 93.4477 119.6265 110.525 110.4818 113.5775 113.3592 113.1099 109.271 109.3051 109.3267 109.3108 106.2892 113.299 109.2819 109.2793 109.2162 109.2723 106.2498 113.1424 109.273 109.2861 109.281 109.2907 106.3411 113.0879 109.2448 109.2394 109.2988 109.4834 106.2574 112.3817 109.2647 109.2973 109.6216 109.5983 106.503 112.6405 109.748 109.3786 109.126 109.2772 106.4805 111.5944 109.9217 109.8855 109.0278 109.05 107.2547 113.9967 110.1523 109.7866 108.8006 107.0776 106.7352 105.3454 109.6902 109.72 111.1541 111.0749 109.7648 105.6816 109.475 109.2549 111.1469 111.2178 109.9569 105.9785 105.9428 105.9778 112.8079 112.5921 112.811 106.0004 105.9098 106.007 112.7641 112.634 112.7974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 19 3 3 3 5 5 5 6 6 6 7 8 20 4 4 4 7 7 7 8 8 8 1 1 1 2 2 2 11 11 11 21 21 21 22 22 22 10 10 10 21 21 21 22 22 22 9 9 9 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 10 10 10 27 27 27 28 28 28 11 11 11 29 29 29 30 30 30 12 12 12 31 31 31 32 32 32 13 13 13 33 33 33 34 34 34 14 14 14 35 35 35 36 36 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 3 3 3 19 19 19 19 19 19 19 19 19 4 4 4 20 20 20 20 20 20 20 20 20 17 17 17 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 17 17 17 41 42 43 41 42 43 41 42 43 18 18 18 44 45 46 44 45 46 44 45 46 15 37 38 16 39 40 12 23 24 12 23 24 12 23 24 13 25 26 13 25 26 13 25 26 14 27 28 14 27 28 14 27 28 15 29 30 15 29 30 15 29 30 16 31 32 16 31 32 16 31 32 17 33 34 17 33 34 17 33 34 18 35 36 18 35 36 18 35 36 3 37 38 3 37 38 3 37 38 4 39 40 4 39 40 4 39 66.2664 -67.2702 179.5117 59.855 179.931 -59.9898 172.6139 -67.3101 52.7691 -52.7904 67.2857 -172.6351 65.3001 -68.2052 178.5622 60.1141 -179.8659 -59.8042 172.7289 -67.2511 52.8106 -52.5775 67.4425 -172.4958 178.9004 -61.386 59.2651 178.6288 58.8453 -61.6192 179.88 -58.0935 57.7834 -58.0883 63.9381 179.815 57.8441 179.8706 -64.2525 179.714 57.7173 -58.2676 57.7135 -64.2831 179.7319 -58.2533 179.7501 63.7651 179.5968 57.6347 -58.2084 57.5337 -64.4284 179.7285 -58.3027 179.7352 63.8922 179.8516 -58.2354 57.9454 -58.1563 63.7567 179.9375 57.8358 179.7488 -64.0705 179.7575 -58.4447 58.0292 -58.3106 63.4871 179.961 57.6992 179.497 -64.0291 179.7044 58.6129 -59.2007 57.9945 -63.0971 179.0894 -58.5606 -179.6522 62.5343 -179.5193 57.8559 -59.4021 58.3314 -64.2935 178.4485 -57.7335 179.6417 62.3837 179.8297 61.0904 -61.4371 -58.5599 -177.2992 60.1733 58.2497 -60.4896 176.983 -65.8618 52.8158 175.6863 57.4994 176.177 -60.9525 172.5107 -68.8117 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 304.2547999999998 AuxInfo=1/0/N:19,20,9,10,11,12,13,14,15,16,17,18,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)(17,18)(19,20)/CRV:13.1,14.1,15.1,16.1/rA:46SSOOO1O1O1O1CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;s9;s9;s10;s11;s12;s13;s14;s3s15;s4s16;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 15.707545 0.000000 1.633281 14.148869 0.000000 14.284629 1.633313 12.755131 0.000000 1.448740 16.181875 2.517560 14.723948 0.000000 1.448830 16.000067 2.517808 14.559140 2.534547 0.000000 16.794639 1.448642 15.268000 2.517554 17.234231 17.040949 0.000000 15.808381 1.448904 14.214825 2.517841 16.250008 16.217525 2.534559 0.000000 7.689236 8.295126 6.263217 6.763817 8.018653 8.033630 9.252086 8.559946 0.000000 8.974786 6.857824 7.464832 5.378417 9.350944 9.363637 7.889085 7.053832 1.530425 0.000000 6.458128 9.289938 4.938729 7.851245 6.900236 6.895377 10.367260 9.425452 1.529656 2.526705 0.000000 10.213935 5.988479 8.770875 4.400589 10.514966 10.532984 6.831628 6.370646 2.525330 1.529923 3.885712 0.000000 5.163970 10.702525 3.778243 9.214945 5.547206 5.556685 11.718362 10.897199 2.526556 3.887113 1.529931 5.051886 0.000000 11.523775 4.540417 10.022475 3.004022 11.852171 11.887409 5.450971 4.852126 3.906942 2.559474 5.085585 1.531713 6.399544 0.000000 3.953853 11.768928 2.411809 10.357079 4.513669 4.513844 12.872049 11.861665 3.887432 5.053107 2.526943 6.374330 1.531562 7.611098 0.000000 12.804422 3.965676 11.352186 2.427802 13.073371 13.121471 4.521382 4.521735 5.117822 3.952326 6.440327 2.594511 7.643677 1.533080 8.949256 0.000000 2.629286 13.159353 1.420224 11.704615 3.157038 3.157175 14.212699 13.305607 5.063029 6.381203 3.890381 7.588334 2.536558 8.918458 1.523918 10.179678 0.000000 14.092904 2.629307 12.593795 1.420269 14.396707 14.439651 3.156974 3.157248 6.446753 5.130579 7.657053 3.956852 8.957833 2.571708 10.182546 1.524923 11.483406 0.000000 1.774706 16.470868 2.548542 15.137343 2.617355 2.617505 17.643395 16.463032 8.777624 9.908526 7.395215 11.265245 6.319117 12.461817 4.893091 13.831792 3.926157 15.026532 0.000000 15.573944 1.774682 14.017927 2.548543 16.197342 15.760648 2.617291 2.617466 8.482779 7.087779 9.329713 6.432374 10.739180 5.154408 11.705051 4.912618 13.098345 3.926182 16.259943 0.000000 7.798381 8.433677 6.464330 6.866483 8.201653 7.946987 9.300277 8.871990 1.096757 2.161734 2.159301 2.743657 2.763798 4.198722 4.190746 5.247405 5.195341 6.632143 8.991191 8.508732 0.000000 7.768920 8.698049 6.431126 7.140275 7.899640 8.199496 9.579029 8.930964 1.096779 2.160062 2.161036 2.762005 2.745024 4.172708 4.162208 5.217883 5.172900 6.609598 8.951019 9.080418 1.765155 0.000000 9.098556 6.613519 7.553097 5.221841 9.632895 9.407995 7.725458 6.837841 2.164759 1.096636 2.749235 2.158510 4.181139 2.820040 5.177078 4.263372 6.564661 5.269442 9.925113 6.581082 2.521050 3.068360 0.000000 9.084757 6.944185 7.539094 5.569604 9.385692 9.630946 8.050201 6.916704 2.159801 1.096783 2.764734 2.160586 4.174627 2.768941 5.168412 4.207428 6.556220 5.227818 9.906227 7.306369 3.066074 2.495953 1.765213 0.000000 6.622554 9.121474 5.068805 7.752525 7.272671 6.941591 10.250128 9.281489 2.161293 2.765234 1.096779 4.175362 2.161304 5.230185 2.766886 6.639736 4.176288 7.758723 7.417849 8.959304 2.499248 3.067056 2.533134 3.114852 0.000000 6.610436 9.340512 5.045927 7.972601 6.955441 7.253054 10.480500 9.308650 2.159166 2.743531 1.096815 4.173809 2.159501 5.188622 2.741271 6.599714 4.172283 7.718575 7.385890 9.477243 3.064338 2.514121 3.053476 2.526317 1.765069 0.000000 10.310216 6.141771 8.925351 4.523338 10.677002 10.479553 6.866818 6.747213 2.773980 2.158748 4.179717 1.096813 5.191706 2.156297 6.572364 2.841752 7.692677 4.237765 11.438751 6.416640 2.538538 3.129992 2.485138 3.064499 4.349458 4.710633 0.000000 10.245505 6.568738 8.867792 4.986847 10.397411 10.622685 7.295070 6.908748 2.718971 2.156652 4.156029 1.097161 5.132823 2.150331 6.523172 2.806126 7.631755 4.250003 11.381083 7.226164 3.015398 2.498809 3.061400 2.525882 4.690826 4.368625 1.760804 0.000000 5.296153 10.830156 4.073728 9.310693 5.782137 5.400993 11.777425 11.163045 2.767371 4.191478 2.160281 5.183459 1.096664 6.601057 2.162191 7.752009 2.759340 9.113119 6.584997 10.778010 2.551179 3.086858 4.389804 4.721374 2.498103 3.065049 5.089223 5.315032 0.000000 5.306322 11.001824 4.075538 9.478696 5.398655 5.816202 11.961309 11.175873 2.745300 4.163922 2.162555 5.159680 1.096759 6.550137 2.159721 7.694574 2.776960 9.059214 6.581033 11.202292 3.081173 2.506582 4.702701 4.348008 3.067968 2.517084 5.375557 5.004746 1.765534 0.000000 11.647629 4.100807 10.113067 2.642838 12.102112 11.952711 5.158662 4.467094 4.209112 2.781080 5.214900 2.144154 6.603840 1.097210 7.715518 2.157178 9.075964 2.771014 12.500085 4.380975 4.413726 4.718802 2.594550 3.082207 5.127046 5.367945 2.481284 3.046674 6.754436 6.925512 0.000000 11.570625 4.720221 10.039862 3.385298 11.839593 12.060991 5.730909 4.701431 4.163614 2.761457 5.174867 2.153615 6.542581 1.097355 7.651661 2.148386 9.006689 2.815683 12.421538 5.493432 4.701656 4.324556 3.124122 2.517257 5.393397 5.043343 3.057309 2.508358 6.915764 6.632017 1.755856 0.000000 4.209473 11.637592 2.648455 10.286533 5.056209 4.592234 12.783020 11.741862 4.184715 5.177258 2.749858 6.562941 2.169745 7.711321 1.097171 9.101178 2.149468 10.262950 4.905028 11.414824 4.396839 4.704109 5.066187 5.353687 2.535434 3.046659 6.698094 6.884470 2.529353 3.071154 7.658962 7.796428 0.000000 4.202020 11.818519 2.637479 10.457567 4.592539 5.048352 12.971068 11.779356 4.180481 5.173239 2.769471 6.557554 2.169134 7.685886 1.097215 9.067242 2.151176 10.233276 4.889440 11.836371 4.725798 4.353520 5.358863 5.053148 3.116585 2.528464 6.925944 6.659331 3.072587 2.509270 7.829358 7.568763 1.750216 0.000000 12.872268 4.225782 11.465599 2.669853 13.188632 13.070663 4.597086 5.069440 5.227981 4.227063 6.614727 2.789412 7.723701 2.143283 9.084679 1.097103 10.246745 2.142404 13.970542 4.938646 5.125279 5.392505 4.445115 4.728153 6.753683 6.945428 2.592812 3.078428 7.675815 7.819267 2.508468 3.043845 9.200049 9.330821 0.000000 12.856728 4.769591 11.450776 3.361409 13.005011 13.227750 5.174982 5.206885 5.247798 4.253706 6.629204 2.852778 7.727270 2.158362 9.079001 1.096044 10.240730 2.150311 13.946260 5.899236 5.439816 5.115599 4.801337 4.406580 6.997026 6.734558 3.214340 2.623456 7.880114 7.621528 3.059955 2.478581 9.358088 9.155314 1.765557 0.000000 2.858954 13.432028 2.057724 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0.000000 1.619816 16.440376 2.857877 14.787880 2.799721 0.000000 17.393515 1.619475 15.672180 2.853536 17.901163 17.624415 0.000000 16.249765 1.619435 14.435455 2.854881 16.791840 16.663174 2.799685 0.000000 7.940543 8.529683 6.334367 6.787238 8.319623 8.307893 9.604034 8.792683 0.000000 9.254825 7.078346 7.549842 5.397414 9.688796 9.665365 8.224165 7.264811 1.545392 0.000000 6.686156 9.550525 4.971457 7.909941 7.186279 7.166876 10.756324 9.662621 1.545258 2.578884 0.000000 10.521749 6.184875 8.893828 4.388021 10.869891 10.853574 7.126213 6.581262 2.581675 1.545238 3.962701 0.000000 5.361785 10.977427 3.805881 9.281335 5.800847 5.795686 12.121894 11.160266 2.579498 3.961507 1.545548 5.161169 0.000000 11.827502 4.717033 10.127460 2.995524 12.224031 12.196615 5.731467 5.043625 3.962020 2.577988 5.156860 1.544730 6.504033 0.000000 4.141703 12.056027 2.401558 10.444946 4.780578 4.767345 13.296540 12.121896 3.956990 5.149483 2.570637 6.499653 1.548265 7.727418 0.000000 13.091979 4.142219 11.452521 2.409976 13.421148 13.401246 4.770460 4.768790 5.152139 3.954658 6.497110 2.570468 7.731631 1.544216 9.053730 0.000000 2.813471 13.443838 1.484960 11.781738 3.404444 3.412038 14.630806 13.574671 5.129465 6.474127 3.931604 7.711126 2.549973 9.037160 1.534925 10.281585 0.000000 14.404547 2.809234 12.710245 1.488260 14.772331 14.746092 3.385955 3.416084 6.502434 5.160573 7.739432 3.954236 9.066969 2.582813 10.310053 1.535488 11.608149 0.000000 1.895989 16.927749 2.740287 15.409563 2.892903 2.892752 18.253239 16.875701 9.051660 10.203952 7.640167 11.592226 6.544088 12.772257 5.096239 14.137218 4.149686 15.351183 0.000000 16.032401 1.895754 14.287855 2.737780 16.766458 16.170451 2.893002 2.892221 8.751122 7.369293 9.637407 6.680152 11.034852 5.381050 12.018937 5.104461 13.395792 4.149049 16.725233 0.000000 8.024982 8.648212 6.530196 6.856077 8.478733 8.176593 9.644734 9.100875 1.110096 2.180122 2.180726 2.811633 2.806679 4.249495 4.248353 5.270579 5.246846 6.679130 9.250129 8.729167 0.000000 8.036807 8.954583 6.531902 7.187095 8.198624 8.492659 9.926133 9.198426 1.110034 2.180517 2.180473 2.810234 2.810638 4.252972 4.249266 5.270409 5.252317 6.678563 9.251201 9.371473 1.776441 0.000000 9.366040 6.801869 7.620256 5.209076 9.974042 9.691116 8.058067 7.005484 2.180222 1.110042 2.808250 2.179235 4.248364 2.801933 5.265420 4.242249 6.651575 5.282156 10.202203 6.830328 2.534145 3.095827 0.000000 9.374288 7.188096 7.619415 5.638846 9.735606 9.957655 8.394249 7.131763 2.180207 1.110066 2.805785 2.179980 4.249686 2.808862 5.263884 4.244648 6.654237 5.283399 10.200557 7.634237 3.095568 2.536734 1.775966 0.000000 6.841505 9.344918 5.079292 7.780552 7.568384 7.204975 10.627777 9.465679 2.179836 2.805043 1.109837 4.248797 2.180195 5.269984 2.796828 6.674364 4.219796 7.818742 7.639053 9.229811 2.536963 3.095515 2.576820 3.125179 0.000000 6.850517 9.634697 5.077469 8.078639 7.247650 7.556623 10.888685 9.565919 2.180004 2.809568 1.109834 4.250641 2.180318 5.277185 2.794433 6.677677 4.221397 7.822637 7.636922 9.845100 3.095833 2.533369 3.136128 2.579058 1.776676 0.000000 10.584090 6.351215 9.033294 4.497199 10.989691 10.752034 7.183933 6.991610 2.807688 2.179755 4.250059 1.110242 5.276410 2.180009 6.679980 2.800136 7.787957 4.239915 11.747166 6.656515 2.580397 3.129163 2.536047 3.095278 4.443436 4.784576 0.000000 10.596563 6.756322 9.037059 4.982338 10.779394 10.998470 7.552712 7.110437 2.812191 2.179863 4.251774 1.110482 5.282529 2.182578 6.682966 2.798305 7.795426 4.234946 11.749926 7.472925 3.139110 2.583696 3.094907 2.533290 4.784521 4.441549 1.776547 0.000000 5.486380 11.067737 4.122610 9.330362 6.029265 5.605900 12.152864 11.402275 2.809640 4.248945 2.179739 5.280751 1.109506 6.682713 2.186741 7.811627 2.779747 9.194337 6.814412 11.014254 2.579627 3.138469 4.437755 4.783611 2.532539 3.095003 5.160017 5.466065 0.000000 5.499593 11.312805 4.123054 9.579332 5.622457 6.052847 12.380540 11.485344 2.807854 4.250945 2.180121 5.280262 1.109453 6.687018 2.186400 7.812482 2.783868 9.196081 6.814930 11.534566 3.128614 2.582032 4.784205 4.445542 3.095171 2.535270 5.454306 5.165724 1.777985 0.000000 11.921046 4.290433 10.187249 2.639789 12.457215 12.222323 5.486891 4.665312 4.256015 2.816040 5.283201 2.183341 6.688792 1.106927 7.812530 2.174858 9.171316 2.815823 12.778480 4.615419 4.445120 4.791773 2.584096 3.143635 5.160910 5.467418 2.536345 3.098834 6.808988 7.043405 0.000000 11.924678 4.873266 10.182545 3.404735 12.265270 12.432782 5.967090 4.842728 4.252940 2.808231 5.276573 2.180873 6.686768 1.110013 7.807086 2.179109 9.170490 2.814815 12.772515 5.731580 4.786697 4.450228 3.125544 2.581765 5.448564 5.160816 3.096324 2.538974 7.037890 6.816467 1.776106 0.000000 4.380607 11.903659 2.611551 10.356994 5.330272 4.817305 13.202334 11.975391 4.253736 5.275925 2.809847 6.686757 2.188393 7.812709 1.106540 9.190636 2.165158 10.378924 5.087527 11.704696 4.449809 4.790545 5.156191 5.450167 2.579387 3.128886 6.813236 7.041787 2.543783 3.102823 7.740264 7.933611 0.000000 4.392493 12.137346 2.609276 10.586705 4.858542 5.326791 13.417065 12.060477 4.254731 5.281483 2.813964 6.689269 2.187990 7.820361 1.106623 9.194566 2.165507 10.384402 5.085944 12.201788 4.790594 4.446066 5.462613 5.160350 3.139796 2.581303 7.041252 6.812871 3.102792 2.539168 7.952240 7.742092 1.781988 0.000000 13.152807 4.388991 11.572389 2.608274 13.527142 13.330533 4.853517 5.323077 5.278908 4.253997 6.687443 2.808613 7.819289 2.188366 9.195233 1.107313 10.349771 2.163279 14.276216 5.081548 5.161731 5.453594 4.450479 4.788753 6.813400 7.039739 2.581344 3.125339 7.741356 7.939113 2.543213 3.100128 9.295963 9.464206 0.000000 13.168112 4.940362 11.578424 3.364124 13.363805 13.537171 5.372752 5.455693 5.287734 4.254409 6.690699 2.816124 7.829418 2.185580 9.200319 1.109866 10.361143 2.142534 14.280136 6.096918 5.472803 5.170117 4.787502 4.441541 7.040032 6.810120 3.147395 2.586434 7.957307 7.752133 3.094879 2.530133 9.465654 9.296101 1.779243 0.000000 3.016209 13.764188 2.130582 12.064910 3.035722 3.797367 14.893539 13.884597 5.295839 6.699968 4.260949 7.840507 2.823704 9.216630 2.192931 10.392296 1.107338 11.757355 4.511388 13.854071 5.476877 5.183270 7.047974 6.821156 4.791616 4.447040 7.961255 7.766899 3.154171 2.601357 9.478305 9.309125 3.096353 2.523259 10.492432 10.353230 0.000000 2.997629 13.555323 2.131083 11.861023 3.755488 3.027648 14.697738 13.809269 5.296284 6.696105 4.258445 7.839538 2.825368 9.210764 2.192055 10.389948 1.107501 11.753269 4.510567 13.410935 5.178280 5.488241 6.809365 7.046691 4.438123 4.790695 7.758575 7.973356 2.598807 3.164517 9.298586 9.472008 2.519720 3.095993 10.339906 10.509723 1.811679 0.000000 14.485546 2.985717 12.751178 2.131015 14.817430 14.940563 3.724830 3.025564 6.689592 5.275450 7.816698 4.253308 9.202863 2.804531 10.367198 2.193628 11.714989 1.107723 15.344783 4.509515 7.037629 6.826982 5.437790 5.163736 7.924083 7.742660 4.783484 4.462127 9.458530 9.305750 3.100475 2.582190 10.457618 10.323838 3.095218 2.552041 11.841454 11.960717 0.000000 15.277446 3.007040 13.621315 2.127415 15.596594 15.589141 3.008551 3.804740 7.340389 6.087468 8.654717 4.759856 9.919289 3.539944 11.220216 2.193721 12.468827 1.106664 16.290387 4.496599 7.448934 7.428372 6.272612 6.250595 8.783997 8.770409 4.926189 4.892346 10.000265 9.986418 3.845093 3.809572 11.329160 11.320379 2.523926 2.453849 12.571971 12.581118 1.813443 0.000000 2.438078 16.530560 2.819574 15.057392 3.773036 3.020580 17.887388 16.491715 8.911647 9.991293 7.466307 11.410305 6.478062 12.535793 4.998077 13.928846 4.240520 15.101791 1.097291 16.219118 9.066850 9.240610 9.872695 10.029636 7.308129 7.519853 11.531864 11.670311 6.687103 6.921146 12.449333 12.568872 4.752306 5.075846 14.041353 14.155770 4.843935 4.494727 15.116199 16.065011 0.000000 2.438382 18.002476 3.723911 16.470035 3.134551 3.134204 19.316875 17.966664 10.058248 11.249271 8.676858 12.614813 7.519964 13.822731 6.115973 15.169247 5.049775 16.404135 1.098520 17.787970 10.218735 10.223524 11.261039 11.262906 8.693584 8.695465 12.742295 12.748392 7.732159 7.736965 13.839630 13.836933 6.132186 6.135370 15.286933 15.294418 5.313009 5.307040 16.410886 17.331472 1.829022 0.000000 2.438060 16.721920 2.820981 15.235305 3.020557 3.772898 18.066020 16.576921 8.919052 10.006373 7.478737 11.420714 6.481318 12.553494 5.006562 13.941630 4.236715 15.118808 1.097279 16.609370 9.246296 9.066048 10.055058 9.886760 7.544137 7.319133 11.677316 11.536525 6.923336 6.680461 12.600546 12.461393 5.097199 4.759915 14.163723 14.048229 4.480099 4.839769 15.037267 16.070028 1.825698 1.829045 0.000000 15.176182 2.438183 13.413260 2.820954 15.951685 15.339872 3.773273 3.018901 8.097479 6.708086 8.860813 6.218503 10.280901 4.969543 11.181675 5.014269 12.584509 4.248889 15.798107 1.097296 8.123707 8.791583 6.071930 6.939700 8.387231 9.041644 6.258281 7.097093 10.297834 10.837651 4.072818 5.270808 10.820456 11.342041 5.074441 6.061963 13.084838 12.627490 4.505929 4.839164 15.269845 16.864598 15.673610 0.000000 16.992701 2.437684 15.235701 3.720709 17.756518 17.133975 3.133798 3.134492 9.802820 8.403639 10.641396 7.751406 12.054931 6.419511 12.992980 6.122426 14.386879 5.047384 17.625566 1.098499 9.799326 10.433582 7.838785 8.618501 10.199042 10.815733 7.752236 8.533427 12.048604 12.574900 5.660096 6.691318 12.643309 13.152308 6.130551 7.076174 14.867973 14.411891 5.303252 5.296212 17.091217 18.690953 17.500992 1.828544 0.000000 15.978364 2.438246 14.286668 2.817780 16.716728 16.021752 3.021658 3.772493 8.674519 7.392170 9.644574 6.595507 10.964778 5.431428 12.017739 5.012788 13.330793 4.231464 16.764163 1.097249 8.519582 9.290343 6.867697 7.803952 9.247434 9.966951 6.395267 7.386204 10.839749 11.459264 4.690351 5.973473 11.711287 12.292691 4.754410 6.011257 13.786231 13.261982 4.834445 4.457400 16.259185 17.808295 16.709519 1.826122 1.828858 0.000000 0.9587328 0.0352913 0.0347932 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= 229 232 232 232 232 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 16290 NPrTT= 79102 LenC2= 10581 LenP2D= 31588. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.28D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 228 228 228 228 231 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1717.47554351527 -1717.56574425390 -0.090200738636 -1718.24347678736 -0.677732533452 -1716.79543257693 1.448044210423 -1718.38933035637 -1.593897779435 -1718.54359931941 -0.154268963040 -1718.54729154422 -0.003692224814 -1718.54751139547 -0.000219851247 -1718.54766620388 -0.000154808412 -1718.54767440182 -0.000008197936 -1718.54754988430 0.000124517522 -1718.54755064316 -0.000000758866 -1718.54755038081 0.000000262349 -1718.54755081105 -0.000000430241 -1718.54755082745 -0.000000016396 -1718.54755082815 -0.000000000699 -1718.54755082830 -0.000000000151 -1718.54755082827 0.000000000030 -1718.54755083 18 1.715616142235e+03 -7.599743345885e+03 2.389340175511e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237330 IEndB= 237330 NGot= 402653184 MDV= 402504587 LenX= 402504587 LenY= 402432322 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. 3.06788948e-01 1.08708030e+00 8.28307479e-02 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 16 16 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001966427 0.090731322 -0.056878655 0.053326535 0.063277024 0.067062812 -0.062079746 0.045954318 -0.033214617 0.076984179 -0.009651854 0.036559790 0.045721349 -0.155086194 -0.082645909 0.026869226 0.009838295 0.179189789 -0.138022343 -0.098283921 0.064737964 -0.005308923 0.045741918 -0.175099665 -0.001541152 0.009317467 -0.004487830 -0.002697384 -0.007553634 0.004253297 0.002440081 -0.008355605 0.004064573 -0.007941280 -0.002351319 -0.002325394 0.004560694 0.006358152 -0.003047923 -0.001770757 0.006583233 -0.003315862 0.007076979 0.004206808 -0.001694566 0.005704046 0.008627374 0.009841789 -0.024125106 -0.021054483 0.011158731 0.005460906 -0.033807975 -0.017936457 0.012774134 0.033127482 -0.019823871 0.010567560 0.030838278 0.024326204 -0.000001568 -0.001648465 0.007714491 0.001034589 -0.007210024 -0.002447132 -0.000644989 0.007685562 0.002152958 -0.000152413 0.001454897 -0.007769478 -0.001005740 0.007134714 0.002522353 -0.000243166 0.001616587 -0.007630574 0.000580819 -0.001186780 0.008293631 0.002734707 -0.008230878 -0.001728993 -0.000234633 -0.001731317 0.007781723 0.000130141 -0.007483004 -0.002282253 -0.002854434 0.006555092 0.001638969 0.000896378 0.001680193 -0.008652284 -0.000747352 0.005746714 0.003765467 0.000206261 -0.000864623 -0.006780260 -0.001494324 -0.003117943 0.007373645 -0.002752542 -0.006942444 -0.003426341 -0.000151015 -0.008843201 -0.002732578 -0.001124459 -0.001368523 0.009021005 0.000182652 0.000541139 -0.009413652 -0.005902337 -0.006434519 0.001678743 -0.001679175 0.003586968 0.001345034 0.004582644 -0.001909866 0.001538774 -0.001348199 0.000219016 -0.004084037 0.003697006 0.001863108 -0.001008550 -0.004606531 0.001565285 -0.001610100 0.000932253 -0.001134374 0.004015239 0.179189789 0.035813657 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1718.69946412574 -1718.69947559169 -0.000011465950 -1718.69946913546 0.000006456229 -1718.69947594157 -0.000006806104 -1718.69947618390 -0.000000242330 -1718.69947619170 -0.000000007799 -1718.69947619680 -0.000000005106 -1718.69947619705 -0.000000000249 -1718.69947619707 -0.000000000018 -1718.69947619712 -0.000000000054 -1718.69947620 10 1.712133523396e+03 -7.439264765105e+03 2.312454695323e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237330 IEndB= 237330 NGot= 402653184 MDV= 402504587 LenX= 402504587 LenY= 402432322 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.315891 -88.314098 -18.806960 -18.805979 -18.784129 -18.784093 -18.782972 -18.782926 -9.965467 -9.964150 -9.958447 -9.956959 -9.908926 -9.907149 -9.902953 -9.896825 -9.895062 -9.894263 -9.894043 -9.893192 -7.906790 -7.905026 -5.926402 -5.925397 -5.924651 -5.923918 -5.923619 -5.922147 -1.000694 -0.998946 -0.922007 -0.921084 -0.897851 -0.896427 -0.744521 -0.740439 -0.733723 -0.724457 -0.702474 -0.670923 -0.635206 -0.607487 -0.594088 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22.680028 22.684773 41.388772 41.389589 41.392808 41.399198 41.468935 41.475960 191.423277 191.429188 121.098429 121.098412 29.118692 29.118494 29.118902 29.118924 29.118929 29.118935 15.953759 15.953774 15.959109 15.958966 15.957381 15.957360 15.958288 15.958121 15.958126 15.958099 15.958136 15.957974 18.407146 18.407115 17.470252 17.475222 17.470202 17.476694 17.475173 17.476719 2.575463 2.576076 2.673671 2.674586 2.874380 2.874522 1.488827 1.739410 1.708174 1.525532 1.462929 1.512070 1.656738 2.191713 2.440392 2.040248 1.606451 1.324560 1.277451 1.237461 1.751334 1.807340 1.992197 1.620327 1.540694 1.563142 1.278939 0.933105 1.049634 1.138106 1.254337 1.150442 2.085628 2.012063 1.288343 1.249603 1.466332 1.332342 1.526151 1.662312 1.459502 1.521218 1.578095 1.312251 1.201796 1.224914 1.116468 1.184865 1.069124 1.094752 1.805979 2.242195 2.161119 2.124606 2.108203 2.170399 2.103182 2.275296 2.314127 2.381729 2.396584 3.413489 3.416818 2.989292 2.994040 2.637596 2.640703 2.921650 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2.884697 2.934707 2.714880 2.661610 2.662451 2.718876 2.771082 2.773250 2.824188 2.815510 2.629445 2.641595 2.638479 2.661398 2.645282 2.652354 2.604964 2.614862 2.597550 2.671757 2.837794 2.816775 2.876485 3.119405 4.583627 3.441975 4.363890 4.353450 4.671038 3.188431 2.887842 4.987528 4.925654 13.844780 13.842794 13.877005 13.878881 13.801200 13.799820 29.678645 29.680758 57.413388 57.395318 57.395159 57.410500 57.410855 57.409572 57.405062 57.397708 57.387046 57.379037 57.375839 57.370947 105.857862 105.857851 105.856669 105.856305 105.849426 105.847933 495.189343 495.193999 1.712133523396D+03 PT3949.600S 2017-07-20T03:00:26.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 S S O O O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 1.215851 1.222068 -0.463429 -0.472606 -0.547105 -0.547170 -0.546442 -0.546640 -0.399085 -0.397392 -0.392594 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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 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0.10561 0.01643 0.00462 0.10004 -0.00064 -0.02819 0.00224 0.07120 0.00147 -0.00590 -0.11871 -0.06955 0.00788 -0.00573 -0.18576 0.00111 0.01523 0.00082 -0.00306 0.00448 -0.00356 0.00177 -0.00014 0.00155 0.00095 -0.00604 0.00006 -0.00742 0.00036 -0.01115 -0.00008 -0.01262 0.00170 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 0.74109 1.22731 0.97802 1.00537 1.17406 0.50993 1.79615 1.79696 1.79650 0.21047 0.20877 0.20839 0.67085 0.70273 0.70101 0.52966 0.37582 0.31218 0.74109 1.22731 0.97798 1.00541 1.17492 0.50598 1.79554 1.79736 1.79671 0.20965 0.20943 0.20850 0.67339 0.69930 0.70243 0.41803 0.46245 0.33542 1.13269 0.85906 0.96367 0.96536 0.90397 1.15666 1.24717 0.28323 0.42841 0.47846 1.13269 0.85908 0.96231 0.96866 1.01454 1.07439 1.21945 0.39830 0.33067 0.46825 1.13289 0.85888 0.98269 1.01838 1.14527 0.94326 1.16449 0.46830 0.34245 0.46231 1.13289 0.85888 0.98266 1.01833 1.17624 1.24279 0.83412 0.48363 0.50332 0.28605 1.13289 0.85887 0.98270 1.01858 0.95825 1.09604 1.19891 0.35543 0.43716 0.48004 1.13289 0.85887 0.98271 1.01839 1.21199 1.17357 0.86763 0.48722 0.48229 0.30278 1.17431 0.81421 0.72340 0.62073 0.85878 0.88885 0.90432 0.05158 0.15970 0.18767 1.17431 0.81421 0.72347 0.62021 0.85844 0.88884 0.90455 0.05101 0.16008 0.18928 1.17431 0.81422 0.72402 0.61937 0.85544 0.89084 0.90553 0.04574 0.15963 0.18714 1.17431 0.81422 0.72338 0.62076 0.85925 0.88868 0.90447 0.04735 0.15642 0.18335 1.17431 0.81424 0.72343 0.62405 0.85316 0.89038 0.90844 0.06411 0.15116 0.17661 1.17429 0.81424 0.72398 0.61634 0.85419 0.89738 0.90584 0.04263 0.15958 0.17529 1.17429 0.81421 0.72614 0.61838 0.83851 0.90284 0.91978 0.04118 0.15829 0.18781 1.17430 0.81419 0.72598 0.62269 0.84483 0.89474 0.92005 0.03320 0.16957 0.19812 1.17444 0.81415 0.74620 0.62607 0.78320 0.85797 0.93553 0.03190 0.12387 0.18292 1.17444 0.81415 0.74654 0.63543 0.92712 0.73822 0.90965 0.12254 0.04423 0.16122 1.17430 0.81424 0.73935 0.79154 0.94144 0.83047 0.91976 0.20333 0.13725 0.17999 1.17430 0.81424 0.73935 0.79132 0.97500 0.83074 0.88620 0.20665 0.15003 0.16351 0.51366 0.29120 0.51367 0.29073 0.51369 0.29156 0.51366 0.29077 0.51365 0.29013 0.51360 0.28937 0.51355 0.29255 0.51360 0.29666 0.51323 0.28909 0.51324 0.28854 0.51252 0.26745 0.51319 0.29633 0.51203 0.27080 0.51197 0.27053 0.51115 0.26906 0.50988 0.28113 0.51313 0.25903 0.51300 0.25962 0.51222 0.26394 0.51375 0.24874 0.49991 0.21165 0.50062 0.21830 0.49992 0.21154 0.50000 0.21242 0.50059 0.21801 0.49988 0.21142 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 S S O O O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 1.054737 1.059090 -0.418668 -0.428331 -0.518915 -0.518911 -0.518868 -0.518360 -0.383564 -0.384400 -0.376226 -0.372182 -0.379889 -0.363769 -0.381429 -0.397657 -0.276250 -0.273542 -0.731667 -0.731344 0.195133 0.195604 0.194751 0.195568 0.196225 0.197028 0.193896 0.189740 0.197677 0.198217 0.220030 0.190480 0.217171 0.217502 0.219798 0.208991 0.227849 0.227381 0.223838 0.237518 0.288437 0.281077 0.288547 0.287576 0.281406 0.288705 0.00000 3.71235791e-01 1.35282356e+00 9.32355438e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9436 3.4385 0.2370 3.5735 -199.6081 -127.1034 -145.1545 16.1968 -38.0220 4.8450 -42.3194 30.1853 12.1342 16.1968 -38.0220 4.8450 395.2111 -2.4002 -7.8221 -59.9781 368.8467 -39.7418 -21.3942 -14.6432 9.2086 -96.0041 -40063.6091 -1071.6991 -555.2677 1665.9258 -2760.3615 57.0051 26.7524 -227.8954 0.7409 -5213.1665 -6329.6435 -290.9696 165.3678 -132.7391 49.3876 0 -1718.6994762 4.308E-9 2.468E-5 -31.4634526,22.4420045,9.0214481,12.0419301,-28.2684153,3.6021713 C01 [X(C12H26O6S2)] 0.3712358 1.3528236 0.0932355 @ 0.000015414 0.000086186 -0.000057529 0.000067426 0.000051965 0.000074162 -0.000058402 -0.000011233 0.000002148 0.000015569 -0.000040739 -0.000031003 0.000013014 -0.000069875 -0.000027830 0.000003164 0.000006112 0.000074575 -0.000051818 -0.000048590 0.000017881 0.000004221 0.000018721 -0.000068008 -0.000006884 0.000027755 -0.000017834 0.000008830 -0.000023490 0.000018662 0.000005133 -0.000024507 0.000018292 0.000010683 0.000010309 -0.000004275 -0.000010243 0.000013788 -0.000011061 -0.000015609 -0.000002720 -0.000011578 -0.000035307 0.000009716 -0.000006009 0.000035712 -0.000014804 -0.000005911 0.000090688 0.000012801 -0.000004936 -0.000072298 0.000062725 0.000021275 0.000004927 -0.000039710 0.000029456 -0.000027140 -0.000025827 -0.000028974 0.000000999 -0.000008479 0.000001295 -0.000000526 -0.000002326 0.000004948 -0.000002913 0.000004677 -0.000007491 0.000000929 0.000004736 0.000000198 0.000000039 0.000004775 -0.000005621 0.000001323 0.000005086 0.000000596 0.000001142 -0.000004344 -0.000002370 -0.000003891 0.000005188 -0.000001803 -0.000001606 -0.000005910 -0.000000079 0.000000041 0.000002354 0.000002552 0.000005855 0.000000328 0.000002699 -0.000002906 -0.000002934 0.000008365 0.000003208 -0.000008746 0.000005946 0.000007521 -0.000008189 0.000007213 -0.000004716 0.000002505 -0.000002437 -0.000002874 -0.000000209 0.000005530 -0.000015114 0.000006506 -0.000004311 -0.000012971 0.000004422 -0.000005576 0.000014033 0.000003437 0.000005195 0.000016441 -0.000004032 0.000000567 -0.000003746 -0.000002817 -0.000002134 -0.000009050 0.000008250 -0.000004511 -0.000003253 0.000002639 0.000004384 0.000000817 -0.000004134 0.000003448 0.000011583 -0.000000757 0.000005248 0.000002555 -0.000000610 -0.000003354 304.2547999999998 AuxInfo=1/0/N:19,20,9,10,11,12,13,14,15,16,17,18,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)(17,18)(19,20)/CRV:13.1,14.1,15.1,16.1/rA:46SSOOO1O1O1O1CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;s9;s9;s10;s11;s12;s13;s14;s3s15;s4s16;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000147411 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C12H26O6S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.2547999999998 0 1 AuxInfo=1/0/N:19,20,9,10,11,12,13,14,15,16,17,18,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)(17,18)(19,20)/CRV:13.1,14.1,15.1,16.1/rA:46SSOOO1O1O1O1CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;s9;s9;s10;s11;s12;s13;s14;s3s15;s4s16;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17576.inp" -scrdir="/scratch/" chk=000147411-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 000147411 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 32 32 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000101 0.000025 0.065149 0.020200 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.591705e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1695.9770843989 268 608 268 89 89 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 46 46 46 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 0 304.2547999999998 AuxInfo=1/0/N:19,20,9,10,11,12,13,14,15,16,17,18,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)(17,18)(19,20)/CRV:13.1,14.1,15.1,16.1/rA:46SSOOO1O1O1O1CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;s9;s9;s10;s11;s12;s13;s14;s3s15;s4s16;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 16.167168 0.000000 1.868411 14.405489 0.000000 14.540565 1.864517 12.819961 0.000000 1.619917 16.734034 2.859752 15.064258 0.000000 1.619816 16.440376 2.857877 14.787880 2.799722 0.000000 17.393515 1.619474 15.672179 2.853535 17.901163 17.624414 0.000000 16.249765 1.619436 14.435455 2.854881 16.791839 16.663174 2.799685 0.000000 7.940542 8.529683 6.334367 6.787239 8.319623 8.307893 9.604034 8.792683 0.000000 9.254826 7.078345 7.549843 5.397414 9.688796 9.665366 8.224164 7.264810 1.545393 0.000000 6.686155 9.550525 4.971457 7.909941 7.186279 7.166876 10.756324 9.662621 1.545258 2.578885 0.000000 10.521749 6.184874 8.893829 4.388021 10.869890 10.853575 7.126213 6.581262 2.581675 1.545238 3.962702 0.000000 5.361785 10.977427 3.805881 9.281335 5.800848 5.795686 12.121893 11.160266 2.579497 3.961507 1.545548 5.161169 0.000000 11.827502 4.717033 10.127460 2.995524 12.224031 12.196615 5.731466 5.043625 3.962021 2.577988 5.156861 1.544731 6.504033 0.000000 4.141703 12.056027 2.401558 10.444946 4.780579 4.767346 13.296539 12.121896 3.956989 5.149484 2.570637 6.499653 1.548265 7.727419 0.000000 13.091979 4.142219 11.452521 2.409976 13.421147 13.401246 4.770459 4.768789 5.152139 3.954657 6.497110 2.570468 7.731631 1.544216 9.053730 0.000000 2.813471 13.443838 1.484960 11.781738 3.404444 3.412039 14.630805 13.574670 5.129464 6.474127 3.931604 7.711126 2.549973 9.037160 1.534925 10.281584 0.000000 14.404547 2.809234 12.710245 1.488259 14.772331 14.746092 3.385954 3.416083 6.502434 5.160573 7.739432 3.954236 9.066969 2.582813 10.310053 1.535488 11.608149 0.000000 1.895989 16.927748 2.740286 15.409563 2.892903 2.892752 18.253238 16.875701 9.051660 10.203952 7.640167 11.592225 6.544088 12.772257 5.096239 14.137217 4.149686 15.351183 0.000000 16.032400 1.895754 14.287855 2.737780 16.766458 16.170451 2.893002 2.892221 8.751123 7.369293 9.637407 6.680152 11.034852 5.381050 12.018937 5.104461 13.395792 4.149048 16.725232 0.000000 8.024981 8.648212 6.530196 6.856077 8.478733 8.176593 9.644734 9.100875 1.110097 2.180123 2.180726 2.811634 2.806678 4.249495 4.248353 5.270579 5.246845 6.679131 9.250128 8.729167 0.000000 8.036807 8.954583 6.531903 7.187095 8.198624 8.492659 9.926132 9.198426 1.110034 2.180518 2.180473 2.810234 2.810638 4.252973 4.249267 5.270408 5.252317 6.678564 9.251201 9.371473 1.776442 0.000000 9.366040 6.801868 7.620256 5.209076 9.974042 9.691117 8.058067 7.005483 2.180222 1.110042 2.808251 2.179235 4.248364 2.801933 5.265420 4.242248 6.651575 5.282155 10.202204 6.830328 2.534146 3.095828 0.000000 9.374288 7.188096 7.619415 5.638846 9.735606 9.957655 8.394248 7.131762 2.180206 1.110066 2.805785 2.179979 4.249686 2.808862 5.263884 4.244647 6.654236 5.283399 10.200557 7.634237 3.095568 2.536734 1.775966 0.000000 6.841504 9.344918 5.079291 7.780553 7.568384 7.204975 10.627777 9.465679 2.179837 2.805043 1.109837 4.248798 2.180195 5.269985 2.796828 6.674364 4.219796 7.818743 7.639053 9.229811 2.536963 3.095516 2.576820 3.125179 0.000000 6.850516 9.634697 5.077469 8.078640 7.247649 7.556623 10.888685 9.565919 2.180004 2.809568 1.109834 4.250641 2.180317 5.277185 2.794433 6.677677 4.221397 7.822638 7.636922 9.845101 3.095833 2.533369 3.136129 2.579058 1.776676 0.000000 10.584090 6.351214 9.033294 4.497199 10.989692 10.752034 7.183932 6.991609 2.807689 2.179755 4.250060 1.110243 5.276410 2.180010 6.679980 2.800136 7.787958 4.239915 11.747166 6.656515 2.580398 3.129164 2.536046 3.095278 4.443437 4.784577 0.000000 10.596564 6.756322 9.037059 4.982337 10.779394 10.998470 7.552711 7.110436 2.812191 2.179864 4.251775 1.110482 5.282529 2.182578 6.682967 2.798304 7.795427 4.234946 11.749927 7.472925 3.139111 2.583697 3.094907 2.533289 4.784522 4.441549 1.776547 0.000000 5.486380 11.067737 4.122610 9.330363 6.029265 5.605899 12.152863 11.402275 2.809640 4.248946 2.179739 5.280751 1.109507 6.682714 2.186741 7.811627 2.779747 9.194337 6.814411 11.014254 2.579627 3.138469 4.437755 4.783611 2.532539 3.095003 5.160018 5.466066 0.000000 5.499593 11.312805 4.123054 9.579333 5.622457 6.052847 12.380540 11.485344 2.807854 4.250945 2.180122 5.280262 1.109454 6.687018 2.186400 7.812482 2.783868 9.196082 6.814930 11.534567 3.128614 2.582033 4.784206 4.445542 3.095171 2.535270 5.454306 5.165725 1.777985 0.000000 11.921046 4.290433 10.187250 2.639788 12.457215 12.222324 5.486891 4.665311 4.256016 2.816040 5.283202 2.183342 6.688792 1.106927 7.812530 2.174857 9.171316 2.815822 12.778480 4.615418 4.445120 4.791774 2.584096 3.143635 5.160911 5.467419 2.536345 3.098834 6.808989 7.043405 0.000000 11.924678 4.873266 10.182545 3.404735 12.265270 12.432782 5.967089 4.842728 4.252940 2.808230 5.276572 2.180873 6.686767 1.110012 7.807086 2.179108 9.170490 2.814815 12.772514 5.731580 4.786697 4.450228 3.125544 2.581765 5.448564 5.160816 3.096323 2.538974 7.037890 6.816467 1.776106 0.000000 4.380606 11.903659 2.611550 10.356995 5.330272 4.817305 13.202334 11.975391 4.253736 5.275925 2.809847 6.686757 2.188393 7.812709 1.106540 9.190636 2.165158 10.378924 5.087526 11.704697 4.449809 4.790545 5.156191 5.450168 2.579387 3.128886 6.813236 7.041788 2.543783 3.102823 7.740265 7.933611 0.000000 4.392493 12.137345 2.609276 10.586705 4.858542 5.326791 13.417065 12.060477 4.254730 5.281483 2.813964 6.689269 2.187990 7.820361 1.106623 9.194565 2.165507 10.384402 5.085944 12.201788 4.790594 4.446066 5.462614 5.160350 3.139795 2.581303 7.041252 6.812871 3.102792 2.539168 7.952240 7.742092 1.781988 0.000000 13.152807 4.388991 11.572389 2.608274 13.527142 13.330533 4.853517 5.323077 5.278908 4.253996 6.687443 2.808613 7.819289 2.188366 9.195232 1.107314 10.349771 2.163279 14.276215 5.081549 5.161731 5.453594 4.450478 4.788752 6.813400 7.039739 2.581343 3.125338 7.741356 7.939113 2.543213 3.100127 9.295963 9.464206 0.000000 13.168112 4.940361 11.578425 3.364124 13.363806 13.537171 5.372751 5.455692 5.287735 4.254409 6.690700 2.816124 7.829419 2.185579 9.200320 1.109866 10.361143 2.142534 14.280136 6.096918 5.472804 5.170118 4.787502 4.441541 7.040033 6.810121 3.147396 2.586434 7.957308 7.752133 3.094879 2.530133 9.465654 9.296101 1.779244 0.000000 3.016209 13.764187 2.130582 12.064909 3.035722 3.797368 14.893538 13.884596 5.295838 6.699968 4.260948 7.840507 2.823704 9.216629 2.192931 10.392295 1.107338 11.757355 4.511388 13.854070 5.476877 5.183270 7.047973 6.821156 4.791616 4.447039 7.961256 7.766899 3.154170 2.601356 9.478305 9.309125 3.096352 2.523258 10.492431 10.353230 0.000000 2.997629 13.555323 2.131083 11.861023 3.755488 3.027648 14.697738 13.809268 5.296283 6.696105 4.258445 7.839538 2.825368 9.210764 2.192055 10.389948 1.107502 11.753269 4.510567 13.410935 5.178280 5.488241 6.809365 7.046691 4.438123 4.790694 7.758575 7.973356 2.598806 3.164517 9.298586 9.472008 2.519720 3.095993 10.339906 10.509724 1.811679 0.000000 14.485546 2.985717 12.751178 2.131014 14.817430 14.940563 3.724830 3.025564 6.689592 5.275449 7.816698 4.253307 9.202863 2.804530 10.367198 2.193628 11.714988 1.107723 15.344782 4.509516 7.037629 6.826982 5.437789 5.163735 7.924083 7.742659 4.783483 4.462126 9.458530 9.305749 3.100475 2.582190 10.457618 10.323838 3.095218 2.552040 11.841453 11.960717 0.000000 15.277445 3.007040 13.621315 2.127414 15.596593 15.589140 3.008551 3.804739 7.340389 6.087467 8.654717 4.759856 9.919288 3.539943 11.220216 2.193721 12.468826 1.106664 16.290386 4.496599 7.448935 7.428371 6.272611 6.250594 8.783997 8.770408 4.926188 4.892346 10.000265 9.986418 3.845092 3.809571 11.329160 11.320379 2.523926 2.453848 12.571970 12.581117 1.813442 0.000000 2.438077 16.530560 2.819574 15.057393 3.773037 3.020580 17.887388 16.491715 8.911647 9.991294 7.466307 11.410305 6.478063 12.535793 4.998078 13.928846 4.240520 15.101791 1.097291 16.219118 9.066850 9.240611 9.872696 10.029636 7.308129 7.519854 11.531864 11.670312 6.687103 6.921146 12.449334 12.568873 4.752306 5.075847 14.041353 14.155771 4.843935 4.494728 15.116199 16.065011 0.000000 2.438382 18.002476 3.723912 16.470036 3.134552 3.134204 19.316875 17.966664 10.058248 11.249272 8.676858 12.614813 7.519964 13.822731 6.115973 15.169247 5.049775 16.404136 1.098521 17.787970 10.218735 10.223525 11.261040 11.262906 8.693584 8.695465 12.742296 12.748393 7.732159 7.736966 13.839630 13.836933 6.132186 6.135371 15.286933 15.294418 5.313009 5.307041 16.410886 17.331472 1.829022 0.000000 2.438059 16.721919 2.820981 15.235304 3.020557 3.772897 18.066019 16.576920 8.919051 10.006372 7.478736 11.420714 6.481318 12.553494 5.006561 13.941629 4.236715 15.118808 1.097278 16.609369 9.246295 9.066048 10.055058 9.886760 7.544136 7.319132 11.677316 11.536525 6.923335 6.680461 12.600546 12.461393 5.097198 4.759915 14.163722 14.048228 4.480098 4.839768 15.037266 16.070027 1.825698 1.829045 0.000000 15.176182 2.438182 13.413260 2.820955 15.951686 15.339873 3.773273 3.018901 8.097479 6.708086 8.860813 6.218503 10.280901 4.969543 11.181676 5.014269 12.584510 4.248888 15.798107 1.097296 8.123708 8.791584 6.071930 6.939701 8.387232 9.041644 6.258281 7.097093 10.297834 10.837652 4.072818 5.270808 10.820457 11.342041 5.074441 6.061963 13.084838 12.627490 4.505929 4.839163 15.269846 16.864599 15.673610 0.000000 16.992701 2.437684 15.235701 3.720709 17.756518 17.133975 3.133798 3.134492 9.802821 8.403638 10.641396 7.751406 12.054930 6.419511 12.992980 6.122425 14.386879 5.047384 17.625566 1.098499 9.799327 10.433582 7.838785 8.618501 10.199042 10.815733 7.752235 8.533426 12.048604 12.574900 5.660096 6.691317 12.643309 13.152308 6.130550 7.076174 14.867973 14.411890 5.303252 5.296211 17.091217 18.690953 17.500992 1.828543 0.000000 15.978364 2.438246 14.286669 2.817781 16.716729 16.021753 3.021658 3.772493 8.674520 7.392171 9.644574 6.595507 10.964779 5.431429 12.017740 5.012788 13.330794 4.231464 16.764163 1.097249 8.519582 9.290344 6.867697 7.803953 9.247435 9.966952 6.395267 7.386204 10.839750 11.459265 4.690351 5.973473 11.711288 12.292692 4.754410 6.011257 13.786231 13.261983 4.834446 4.457400 16.259185 17.808296 16.709518 1.826122 1.828857 0.000000 C12H26O6S2 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 0 304.2547999999998 AuxInfo=1/0/N:19,20,9,10,11,12,13,14,15,16,17,18,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)(17,18)(19,20)/CRV:13.1,14.1,15.1,16.1/rA:46SSOOO1O1O1O1CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;s9;s9;s10;s11;s12;s13;s14;s3s15;s4s16;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9587328 0.0352913 0.0347932 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= 16290 NPrTT= 79102 LenC2= 10581 LenP2D= 31588. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.28D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 227 227 228 228 228 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1717.54956367700 -1717.89538449854 -0.345820821542 -1717.34482872897 0.550555769568 -1717.06954381933 0.275284909636 -1718.67260291715 -1.603059097814 -1718.66233283042 0.010270086725 -1718.65085987721 0.011472953215 -1718.69730764032 -0.046447763112 -1718.69898393169 -0.001676291368 -1718.69905681232 -0.000072880636 -1718.69913877363 -0.000081961308 -1718.69914407374 -0.000005300105 -1718.69947130215 -0.000327228414 -1718.69946775858 0.000003543570 -1718.69947205582 -0.000004297234 -1718.69947194777 0.000000108047 -1718.69947210340 -0.000000155635 -1718.69947212162 -0.000000018218 -1718.69947212254 -0.000000000918 -1718.69947212253 0.000000000008 -1718.69947212254 -0.000000000005 -1718.69947212 21 1.712133531534e+03 -7.439264767071e+03 2.312454679016e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 237778 IEndB= 237778 NGot= 402653184 MDV= 402504139 LenX= 402504139 LenY= 402431874 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652452 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= 540000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 4.41D+02 9.88D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 4.69D+02 4.17D+00. 138 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 1.60D+00 1.62D-01. 137 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 7.33D-04 2.46D-03. 69 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 9.64D-08 3.73D-05. 9 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 7.52D-12 2.26D-07. 3 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 1.61D-15 4.57D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 632 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.547 -2.113 187.765 -1.662 -0.657 172.269 433.141 -16.846 368.143 9.386 -5.268 402.510 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3614.200S 2017-07-20T03:15:46.000+02:00 -88.31589 -88.31410 -18.80696 -18.80598 -18.78413 -18.78409 -18.78297 -18.78293 -9.96547 -9.96415 -9.95845 -9.95696 -9.90893 -9.90715 -9.90295 -9.89682 -9.89506 -9.89426 -9.89404 -9.89319 -7.90679 -7.90503 -5.92640 -5.92540 -5.92465 -5.92392 -5.92362 -5.92215 -1.00070 -0.99895 -0.92201 -0.92108 -0.89785 -0.89643 -0.74452 -0.74044 -0.73372 -0.72446 -0.70247 -0.67092 -0.63521 -0.60749 -0.59409 -0.57449 -0.54687 -0.53086 -0.52029 -0.51903 -0.48359 -0.47730 -0.44877 -0.44768 -0.44737 -0.44416 -0.44004 -0.43162 -0.42120 -0.41990 -0.41604 -0.40490 -0.39626 -0.39488 -0.39099 -0.37926 -0.37609 -0.37092 -0.35477 -0.35207 -0.33885 -0.33431 -0.32267 -0.31575 -0.31385 -0.29859 -0.29527 -0.28691 -0.28480 -0.28040 -0.27817 -0.26798 -0.26507 -0.26365 -0.26287 -0.26113 -0.25739 -0.25656 -0.25554 -0.24074 -0.24009 -0.12102 -0.12051 -0.06332 -0.06206 -0.01813 -0.01696 0.01340 0.01437 0.05409 0.05773 0.07649 0.07856 0.08295 0.08651 0.09493 0.09600 0.10303 0.10754 0.12382 0.12855 0.13050 0.13732 0.13854 0.13917 0.14138 0.14428 0.14751 0.15203 0.15752 0.16563 0.16930 0.17314 0.17757 0.18692 0.18786 0.19032 0.19114 0.19885 0.21066 0.21686 0.21808 0.22009 0.22237 0.22373 0.22747 0.22901 0.23463 0.23587 0.23821 0.24312 0.25367 0.25957 0.28678 0.28789 0.29549 0.29751 0.30131 0.31003 0.31285 0.31587 0.33076 0.34338 0.35281 0.36238 0.37020 0.37667 0.39165 0.39814 0.41284 0.43538 0.44086 0.44685 0.44899 0.47233 0.47937 0.48334 0.48883 0.49574 0.50231 0.52409 0.53187 0.53851 0.54411 0.57229 0.57398 0.58331 0.61482 0.61520 0.63213 0.64301 0.64768 0.67134 0.67535 0.68402 0.72061 0.73842 0.73940 0.74000 0.76355 0.76415 0.78279 0.79083 0.81660 0.82044 0.82359 0.82544 0.83486 0.85783 0.89002 0.90208 0.90840 0.93898 0.94594 0.96525 0.96863 0.97645 0.98245 1.00682 1.00960 1.01467 1.02603 1.02909 1.03120 1.03425 1.03776 1.04190 1.07669 1.08122 1.09529 1.10585 1.11855 1.11935 1.12757 1.15841 1.16070 1.16482 1.16686 1.17434 1.19285 1.21401 1.28012 1.30478 1.35579 1.36232 1.36281 1.42148 1.42717 1.45356 1.54064 1.64669 1.65462 5.02962 5.03223 5.03426 5.03694 5.11633 5.12029 7.20541 7.21064 22.46175 22.49385 22.49519 22.50584 22.54391 22.57285 22.60135 22.62748 22.64993 22.66874 22.68003 22.68478 41.38877 41.38959 41.39281 41.39920 41.46893 41.47596 191.42328 191.42919 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 S S O O O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 1.054720 1.059083 -0.418661 -0.428339 -0.518909 -0.518904 -0.518860 -0.518359 -0.383563 -0.384400 -0.376225 -0.372180 -0.379891 -0.363764 -0.381424 -0.397654 -0.276268 -0.273529 -0.731663 -0.731340 0.195134 0.195603 0.194750 0.195568 0.196224 0.197028 0.193897 0.189739 0.197678 0.198217 0.220026 0.190480 0.217171 0.217501 0.219797 0.208989 0.227857 0.227382 0.223833 0.237515 0.288438 0.281076 0.288545 0.287574 0.281404 0.288704 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 S S O O O O O O C C C C C C C C C C C C 1.054720 1.059083 -0.418661 -0.428339 -0.518909 -0.518904 -0.518860 -0.518359 0.007174 0.005919 0.017027 0.011455 0.016003 0.046741 0.053248 0.031132 0.178971 0.187820 0.126397 0.126342 0.00000 3.62660135e-01 1.35657847e+00 6.96237923e-02 2.87546985e+02 -2.11343670e+00 1.87765126e+02 -1.66173605e+00 -6.56911956e-01 1.72269223e+02 -0.0020 -0.0012 0.0010 0.4972 2.4769 5.8039 10.9447 12.1867 12.9251 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.8052 11.8790 12.7954 15.3829 22.2021 29.1820 41.6098 51.4008 67.3511 76.7299 85.2836 99.2163 113.6859 116.8845 123.3867 145.7061 149.5963 150.7222 153.5115 156.1075 192.1592 205.4680 217.6328 219.3950 245.3829 252.0234 283.8277 297.5118 297.6647 334.2851 346.8619 357.8234 379.5941 391.7381 438.3454 463.1465 491.9508 568.8340 578.1742 601.1082 603.1257 723.8919 728.8661 742.9219 769.5921 806.7483 837.1132 837.1780 853.6270 880.3643 903.7385 911.2139 912.1540 914.2188 955.1726 986.4252 991.4297 996.9753 1003.5205 1015.3253 1028.6996 1038.1144 1038.9163 1050.7087 1059.3088 1077.5770 1080.7064 1084.7381 1108.1130 1140.5499 1152.5401 1193.1021 1201.6735 1219.8820 1235.3499 1251.6699 1265.4593 1276.9348 1282.0961 1285.1422 1291.4927 1297.1182 1299.0882 1314.6036 1315.4702 1316.4031 1340.5946 1351.3668 1354.9950 1357.0774 1363.5190 1364.9648 1415.6033 1416.0548 1418.9141 1419.0393 1445.5251 1460.6625 1461.6277 1465.8450 1467.1573 1473.1652 1479.1372 1480.3254 1485.9152 1490.0472 2950.0447 2951.8376 2955.1572 2960.0858 2966.5751 2968.9171 2973.7037 2977.8554 2981.8901 2986.1071 2993.3383 2996.5267 3004.4879 3018.9223 3027.0613 3036.1458 3041.7062 3041.9682 3042.1813 3048.8443 3057.5451 3070.5043 3190.6770 3190.7155 3198.7827 3198.9346 5.9601 6.7452 7.8333 6.2987 6.1731 4.2882 3.1433 2.6682 3.1190 2.4769 2.6032 6.1215 2.8649 2.0940 3.1902 2.4198 1.0638 1.7731 1.1051 2.7223 3.9231 2.9404 4.6877 4.2961 3.6053 3.7355 4.6093 7.7280 7.5576 5.6830 7.5309 7.3482 4.5001 6.1708 4.4586 3.3791 3.5786 7.3769 4.0845 8.9092 8.9798 1.0667 1.1024 1.1556 1.2226 1.3381 11.0373 10.9306 1.6494 1.9676 1.5681 2.7959 2.7401 6.9863 1.4137 3.0524 2.2479 1.3557 2.0474 1.5802 1.9452 1.9789 2.0096 3.0912 2.7331 2.3652 2.1423 2.4388 3.4793 1.6834 1.3509 1.2745 1.4277 1.2870 1.3551 1.2795 1.2550 1.1080 1.1938 1.0698 1.1439 1.0988 1.1340 1.1960 1.2133 1.1434 1.3813 1.2834 1.6147 1.5723 1.4733 1.4450 1.0519 1.0519 1.0502 1.0504 1.0809 1.0756 1.0706 1.0680 1.0781 1.0922 1.0830 1.0936 1.0973 1.0949 1.0589 1.0590 1.0593 1.0595 1.0597 1.0610 1.0605 1.0550 1.0586 1.0962 1.0982 1.0581 1.1009 1.1009 1.1007 1.1051 1.1067 1.0248 1.0249 1.1067 1.1052 1.1074 1.1078 1.1077 1.1076 1.1076 0.0003 0.0006 0.0008 0.0009 0.0018 0.0022 0.0032 0.0042 0.0083 0.0086 0.0112 0.0355 0.0218 0.0169 0.0286 0.0303 0.0140 0.0237 0.0153 0.0391 0.0853 0.0731 0.1308 0.1218 0.1279 0.1398 0.2188 0.4030 0.3945 0.3742 0.5338 0.5543 0.3820 0.5579 0.5048 0.4271 0.5103 1.4063 0.8045 1.8967 1.9246 0.3293 0.3450 0.3758 0.4267 0.5131 4.5570 4.5137 0.7081 0.8985 0.7546 1.3678 1.3433 3.4403 0.7599 1.7499 1.3018 0.7939 1.2148 0.9598 1.2128 1.2565 1.2780 2.0106 1.8070 1.6181 1.4742 1.6907 2.5172 1.2902 1.0573 1.0689 1.2146 1.1284 1.2184 1.1810 1.1841 1.0645 1.1562 1.0410 1.1241 1.0892 1.1276 1.2177 1.2370 1.1675 1.4627 1.3809 1.7467 1.7061 1.6138 1.5862 1.2419 1.2427 1.2458 1.2463 1.3308 1.3521 1.3476 1.3521 1.3673 1.3966 1.3960 1.4120 1.4274 1.4323 5.4297 5.4367 5.4505 5.4694 5.4947 5.5101 5.5251 5.5121 5.5456 5.7588 5.7978 5.5979 5.8549 5.9114 5.9422 6.0023 6.0327 5.5874 5.5887 6.0611 6.0874 6.1513 6.6447 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