Gaussian 09 GINC-KIMIK2100 CBGUSER 000148885 EM64L-G09RevD.01 22-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 308.24679999999984 0 1 AuxInfo=1/0/N:11,12,13,14,15,16,17,18,19,20,9,10,5,6,7,8,3,4,1,2/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:44SSOOO1O1O1O1NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;s1;s2;;s11;s11;s12;s13;s14;s15;s16;s3s17;s4s18;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5735.inp" -scrdir="/scratch/" chk=000148885.chk nprocshared=8 mem=21GB #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 000148885 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 32 32 16 16 16 16 16 16 14 14 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 1 2 2 2 2 3 4 9 9 10 10 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 3 5 6 9 4 7 8 10 19 20 41 42 43 44 12 13 21 22 14 23 24 15 25 26 16 27 28 17 29 30 18 31 32 19 33 34 20 35 36 37 38 39 40 1.6356 1.4515 1.4516 1.7147 1.6357 1.4514 1.4516 1.7147 1.4202 1.4202 1.0281 1.0281 1.028 1.0281 1.5303 1.53 1.0965 1.0968 1.5297 1.0967 1.0968 1.5317 1.0971 1.0969 1.53 1.0968 1.0968 1.5331 1.0973 1.0974 1.5315 1.0968 1.0967 1.5249 1.0972 1.0974 1.5239 1.0972 1.0972 1.0957 1.0957 1.0956 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 5 6 4 4 4 7 7 8 1 2 1 1 41 2 2 43 12 12 12 13 13 21 11 11 11 14 14 23 11 11 11 15 15 25 12 12 12 16 16 27 13 13 13 17 17 29 14 14 14 18 18 31 15 15 15 19 19 33 16 16 16 20 20 35 3 3 3 17 17 37 4 4 4 18 18 39 1 1 1 1 1 1 2 2 2 2 2 2 3 4 9 9 9 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 9 6 9 9 7 8 10 8 10 10 19 20 41 42 42 43 44 44 13 21 22 21 22 22 14 23 24 23 24 24 15 25 26 25 26 26 16 27 28 27 28 28 17 29 30 29 30 30 18 31 32 31 32 32 19 33 34 33 34 34 20 35 36 35 36 36 17 37 38 37 38 38 18 39 40 39 40 40 108.5683 107.2852 104.0925 120.0062 108.134 107.6385 108.5698 107.2759 104.0934 120.0134 108.1338 107.6378 119.7929 119.7918 116.6012 116.5972 112.4099 116.5977 116.5927 112.4164 111.2106 109.8867 109.4797 109.4247 109.5712 107.1796 111.3179 109.6393 109.5109 109.4968 109.6239 107.1589 113.4342 109.2533 109.4394 108.6357 109.1116 106.7474 111.3378 109.4822 109.6462 109.4948 109.6326 107.1529 115.6709 108.8865 108.4539 108.4225 108.6521 106.3654 111.2552 109.7293 109.5575 109.4038 109.5986 107.2076 114.4853 109.4629 109.4381 109.0374 108.6502 105.3684 112.2294 110.1032 110.1668 109.2318 109.0973 105.802 110.9881 108.9663 108.9913 109.7492 109.8176 108.2755 109.9565 109.0983 109.0465 110.1211 110.0937 108.4923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 9 3 3 5 5 6 6 7 8 10 4 4 7 7 8 8 1 1 1 2 2 2 13 13 13 21 21 21 22 22 22 12 12 12 21 21 21 22 22 22 11 11 11 23 23 23 24 24 24 11 11 11 25 25 25 26 26 26 12 12 12 27 27 27 28 28 28 13 13 13 29 29 29 30 30 30 14 14 14 31 31 31 32 32 32 15 15 15 33 33 33 34 34 34 16 16 16 35 35 35 36 36 36 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 11 11 11 11 11 11 11 11 11 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 3 3 3 9 9 9 9 9 9 4 4 4 10 10 10 10 10 10 19 19 19 20 20 20 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 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 19 19 19 41 42 41 42 41 42 20 20 20 43 44 43 44 43 44 17 37 38 18 39 40 14 23 24 14 23 24 14 23 24 15 25 26 15 25 26 15 25 26 16 27 28 16 27 28 16 27 28 17 29 30 17 29 30 17 29 30 18 31 32 18 31 32 18 31 32 19 33 34 19 33 34 19 33 34 20 35 36 20 35 36 20 35 36 3 37 38 3 37 38 3 37 38 4 39 40 4 39 40 4 39 40 -64.989 66.0856 179.9962 -68.0591 68.6237 176.6195 -46.6976 45.5993 -177.7178 -64.984 66.0942 -179.9995 -68.0518 68.632 176.6249 -46.6913 45.5962 -177.72 -179.9976 -59.0315 58.9348 179.9976 59.132 -59.2032 -178.6885 -57.3792 59.9288 -57.3737 63.9356 -178.7564 60.0857 -178.6049 -61.2969 -176.3456 -54.993 61.555 62.0698 -176.5776 -60.0297 -55.1735 66.1791 -177.2729 -178.6561 -57.442 59.846 59.9515 -178.8344 -61.5465 -57.3394 63.8747 -178.8373 177.8373 55.4924 -59.8547 56.1391 -66.2058 178.4471 -59.8811 177.774 62.4269 178.3811 57.1693 -60.2777 57.1744 -64.0374 178.5156 -60.1131 178.6751 61.2281 176.1559 -61.0869 53.9239 -61.253 61.5042 176.515 53.9533 176.7105 -68.2787 178.6435 -59.4518 56.8657 -59.9545 61.9503 178.2678 57.3263 179.231 -64.4515 179.1972 58.6937 -60.223 56.2101 -64.2934 176.7899 -58.143 -178.6465 62.4368 179.1688 -60.5829 59.002 56.7686 177.0169 -63.3982 -58.4448 61.8035 -178.6116 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 238 264 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 44 44 44 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= 15576 NPrTT= 75956 LenC2= 10023 LenP2D= 30373. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.17D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00326 0.00346 0.00348 0.00364 0.00368 0.00369 0.00373 0.00433 0.00448 0.01098 0.01101 0.01422 0.01425 0.02125 0.02147 0.02241 0.02491 0.03481 0.03482 0.03488 0.03496 0.03529 0.03544 0.03686 0.03698 0.04690 0.04817 0.04820 0.04822 0.04826 0.04836 0.04870 0.04902 0.05608 0.05675 0.05681 0.05753 0.08120 0.08181 0.08286 0.08312 0.08398 0.08406 0.08424 0.08426 0.09964 0.11036 0.11406 0.11496 0.12036 0.12043 0.12169 0.12178 0.12250 0.12255 0.12269 0.12271 0.12772 0.13075 0.13079 0.13401 0.13428 0.13720 0.15697 0.15829 0.16000 0.16000 0.16004 0.20091 0.20092 0.20560 0.21900 0.21907 0.21907 0.21908 0.21911 0.21951 0.21986 0.21992 0.22473 0.23216 0.25000 0.25023 0.25063 0.29124 0.29268 0.29343 0.29407 0.29429 0.29441 0.29912 0.30127 0.30611 0.33186 0.33974 0.33977 0.33984 0.33994 0.33998 0.34006 0.34027 0.34038 0.34039 0.34041 0.34043 0.34044 0.34047 0.34051 0.34066 0.34122 0.34160 0.34166 0.34172 0.34178 0.36717 0.42423 0.42663 0.43070 0.43073 0.43082 0.44816 0.44927 0.55892 0.95215 0.95252 0.95299 RFO step: Lambda=-2.72020792D-06. 1 2 3 0.00273773 0.00000582 0.00000000 0.00000342 0.00000107 0.00000107 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 3.53192 3.04310 3.04327 3.31729 3.53181 3.04319 3.04314 3.31737 2.81447 2.81421 1.93508 1.93507 1.93510 1.93510 2.92040 2.92025 2.09771 2.09773 2.92026 2.09770 2.09775 2.92075 2.09723 2.09722 2.92071 2.09724 2.09725 2.92665 2.09661 2.09658 2.92650 2.09666 2.09663 2.90078 2.09103 2.09092 2.90087 2.09101 2.09100 2.09224 2.09238 2.09236 2.09233 1.89902 1.89989 1.71552 2.13364 1.88489 1.88475 1.89895 1.89995 1.71552 2.13365 1.88517 1.88448 1.98289 1.98301 1.99765 1.99781 2.07448 1.99744 1.99786 2.07438 1.97429 1.90745 1.90735 1.90795 1.90794 1.85506 1.97443 1.90735 1.90738 1.90786 1.90798 1.85503 1.97220 1.90796 1.90806 1.90783 1.90791 1.85629 1.97239 1.90793 1.90795 1.90787 1.90794 1.85615 1.96155 1.90735 1.90731 1.91279 1.91298 1.85901 1.96204 1.90723 1.90730 1.91286 1.91275 1.85879 1.94387 1.91843 1.91887 1.90433 1.90431 1.87256 1.94411 1.91869 1.91866 1.90427 1.90423 1.87238 1.83882 1.91222 1.91267 1.94021 1.93978 1.91848 1.83907 1.91248 1.91250 1.93990 1.93992 1.91834 -1.18500 1.17807 3.13818 -1.24315 1.23761 3.06875 -0.73368 0.72905 -3.07338 -1.17784 1.18522 -3.13814 -1.24332 1.23706 3.06858 -0.73423 0.72886 -3.07395 3.13120 -1.06339 1.04289 3.13844 1.04995 -1.05621 3.13856 -1.01475 1.00850 -1.01465 1.11523 3.13847 1.00866 3.13855 -1.12140 3.13723 -1.01719 1.00828 1.00753 3.13630 -1.12141 -1.01640 1.11237 3.13784 3.14028 -1.01398 1.01125 1.01068 3.13960 -1.11835 -1.01318 1.11574 3.14097 3.14047 1.01297 -1.01500 1.01163 -1.11587 3.13934 -1.01369 -3.14119 1.11402 -3.14017 1.01519 -1.01244 1.01407 -1.11376 -3.14139 -1.01113 -3.13895 1.11660 3.14101 -1.02950 1.02804 -1.01778 1.09490 -3.13074 1.01652 3.12920 -1.09645 -3.14031 -1.02736 1.03000 -1.01569 1.09726 -3.12857 1.01824 3.13120 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0.00001 0.00046 0.00048 -0.00044 -0.00046 -0.00001 -0.00013 -0.00029 -0.00020 -0.00007 0.00108 -0.00009 0.00107 -0.00015 0.00101 0.00055 0.00039 0.00043 -0.00038 0.00081 -0.00037 0.00082 -0.00045 0.00075 0.00011 -0.00011 0.00040 0.00047 0.00075 0.00018 0.00024 0.00051 0.00035 0.00049 0.00076 0.00061 0.00030 0.00057 0.00041 0.00074 0.00075 0.00062 0.00049 0.00049 0.00037 0.00073 0.00074 0.00061 0.00049 0.00044 0.00037 0.00023 0.00018 0.00011 0.00044 0.00039 0.00032 -0.00046 -0.00048 -0.00020 -0.00045 -0.00047 -0.00019 -0.00037 -0.00039 -0.00011 -0.00048 -0.00064 -0.00016 -0.00048 -0.00064 -0.00016 -0.00031 -0.00047 0.00001 -0.00030 -0.00065 -0.00001 -0.00041 -0.00076 -0.00013 -0.00030 -0.00065 -0.00002 -0.00012 -0.00043 0.00019 -0.00020 -0.00052 0.00010 -0.00014 -0.00046 0.00016 0.00000 -0.00038 0.00032 -0.00004 -0.00042 0.00028 0.00011 -0.00027 0.00043 0.00036 0.00068 0.00002 0.00022 0.00054 -0.00011 0.00047 0.00079 0.00013 0.00140 -0.00002 0.00001 -0.00185 0.00146 0.00000 0.00000 -0.00187 -0.00218 -0.00201 -0.00004 -0.00005 -0.00005 -0.00006 0.00021 0.00013 -0.00009 -0.00012 0.00017 -0.00009 -0.00013 -0.00005 -0.00005 -0.00006 0.00004 -0.00010 -0.00009 -0.00008 -0.00001 0.00005 0.00014 -0.00008 -0.00006 0.00000 0.00005 0.00009 -0.00003 0.00001 0.00003 0.00019 0.00020 0.00016 0.00016 0.00042 0.00036 -0.00120 -0.00003 0.00005 0.00013 0.00042 0.00040 -0.00125 -0.00003 0.00010 0.00006 0.00238 0.00232 0.00106 0.00102 -0.00059 0.00106 0.00106 -0.00056 -0.00009 -0.00007 0.00002 -0.00004 -0.00009 0.00029 -0.00020 -0.00002 -0.00001 -0.00001 -0.00006 0.00033 0.00000 -0.00002 -0.00007 0.00006 -0.00004 0.00007 -0.00016 0.00001 -0.00003 -0.00005 -0.00008 0.00034 0.00045 -0.00016 -0.00018 0.00008 0.00008 -0.00031 -0.00004 -0.00014 -0.00020 0.00013 0.00010 0.00015 0.00012 0.00037 0.00030 -0.00006 -0.00014 -0.00063 -0.00012 0.00035 0.00025 -0.00007 -0.00011 -0.00032 0.00044 0.00080 0.00085 -0.00039 -0.00059 -0.00100 0.00020 0.00079 0.00083 -0.00047 -0.00046 -0.00080 -0.00077 -0.00017 -0.00044 -0.00002 0.00174 0.00001 0.00176 -0.00009 0.00167 0.00034 0.00099 0.00064 -0.00052 0.00134 -0.00049 0.00137 -0.00057 0.00128 -0.00012 0.00008 -0.00012 0.00067 0.00070 0.00067 0.00165 0.00150 0.00187 0.00149 0.00133 0.00171 0.00181 0.00165 0.00203 0.00273 0.00280 0.00283 0.00291 0.00298 0.00301 0.00264 0.00270 0.00273 0.00098 0.00082 0.00121 0.00115 0.00098 0.00138 0.00079 0.00063 0.00102 -0.00086 -0.00115 -0.00060 -0.00088 -0.00117 -0.00061 -0.00098 -0.00127 -0.00071 -0.00052 -0.00056 -0.00055 -0.00039 -0.00043 -0.00042 -0.00072 -0.00076 -0.00075 -0.00196 -0.00171 -0.00207 -0.00181 -0.00156 -0.00192 -0.00209 -0.00184 -0.00220 -0.00020 -0.00013 -0.00016 -0.00031 -0.00024 -0.00027 0.00000 0.00007 0.00004 0.00093 -0.00007 0.00190 0.00043 -0.00057 0.00140 0.00130 0.00029 0.00227 0.00085 0.00167 -0.00002 0.00054 0.00136 -0.00033 0.00102 0.00183 0.00014 3.53332 3.04308 3.04328 3.31544 3.53327 3.04319 3.04314 3.31550 2.81228 2.81219 1.93504 1.93502 1.93505 1.93504 2.92061 2.92038 2.09762 2.09761 2.92042 2.09761 2.09761 2.92069 2.09718 2.09716 2.92074 2.09715 2.09716 2.92657 2.09660 2.09663 2.92664 2.09658 2.09657 2.90077 2.09108 2.09101 2.90083 2.09102 2.09103 2.09243 2.09258 2.09252 2.09250 1.89943 1.90025 1.71432 2.13361 1.88494 1.88487 1.89937 1.90035 1.71427 2.13362 1.88527 1.88453 1.98527 1.98533 1.99870 1.99883 2.07389 1.99850 1.99892 2.07382 1.97420 1.90737 1.90737 1.90791 1.90785 1.85535 1.97423 1.90734 1.90737 1.90785 1.90792 1.85536 1.97220 1.90793 1.90799 1.90789 1.90788 1.85636 1.97223 1.90793 1.90792 1.90782 1.90787 1.85649 1.96200 1.90720 1.90713 1.91287 1.91306 1.85870 1.96200 1.90709 1.90710 1.91299 1.91285 1.85894 1.94399 1.91880 1.91917 1.90426 1.90418 1.87193 1.94399 1.91903 1.91891 1.90421 1.90412 1.87207 1.83926 1.91302 1.91352 1.93982 1.93920 1.91749 1.83927 1.91327 1.91334 1.93943 1.93947 1.91754 -1.18577 1.17790 3.13774 -1.24317 1.23934 3.06876 -0.73191 0.72896 -3.07171 -1.17750 1.18622 -3.13749 -1.24383 1.23840 3.06809 -0.73286 0.72828 -3.07267 3.13108 -1.06332 1.04276 3.13911 1.05065 -1.05553 3.14021 -1.01325 1.01037 -1.01316 1.11657 3.14018 1.01047 3.14020 -1.11937 3.13996 -1.01440 1.01111 1.01045 3.13928 -1.11840 -1.01376 1.11507 3.14058 3.14127 -1.01316 1.01246 1.01183 3.14059 -1.11698 -1.01239 1.11637 -3.14119 3.13960 1.01182 -1.01560 1.01075 -1.11704 3.13873 -1.01467 3.14073 1.11331 -3.14068 1.01464 -1.01299 1.01368 -1.11419 3.14137 -1.01185 -3.13972 1.11584 3.13904 -1.03121 1.02597 -1.01958 1.09335 -3.13266 1.01443 3.12736 -1.09864 -3.14052 -1.02750 1.02984 -1.01601 1.09701 -3.12884 1.01825 3.13127 -1.09458 3.13706 1.06610 -1.07490 1.01565 -1.05530 3.08688 -1.02431 -3.09526 1.04691 -3.14023 -1.06918 1.07180 1.02129 3.09234 -1.04986 -1.01878 1.05228 -3.08993 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000611 0.000078 0.009442 0.002737 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.104943e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 1 2 2 2 2 3 4 9 9 10 10 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 3 5 6 9 4 7 8 10 19 20 41 42 43 44 12 13 21 22 14 23 24 15 25 26 16 27 28 17 29 30 18 31 32 19 33 34 20 35 36 37 38 39 40 1.869 1.6103 1.6104 1.7554 1.869 1.6104 1.6104 1.7555 1.4894 1.4892 1.024 1.024 1.024 1.024 1.5454 1.5453 1.1101 1.1101 1.5453 1.1101 1.1101 1.5456 1.1098 1.1098 1.5456 1.1098 1.1098 1.5487 1.1095 1.1095 1.5486 1.1095 1.1095 1.535 1.1065 1.1065 1.5351 1.1065 1.1065 1.1072 1.1072 1.1072 1.1072 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 3 3 3 5 5 6 4 4 4 7 7 8 1 2 1 1 41 2 2 43 12 12 12 13 13 21 11 11 11 14 14 23 11 11 11 15 15 25 12 12 12 16 16 27 13 13 13 17 17 29 14 14 14 18 18 31 15 15 15 19 19 33 16 16 16 20 20 35 3 3 3 17 17 37 4 4 4 18 18 39 1 1 1 1 1 1 2 2 2 2 2 2 3 4 9 9 9 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 9 6 9 9 7 8 10 8 10 10 19 20 41 42 42 43 44 44 13 21 22 21 22 22 14 23 24 23 24 24 15 25 26 25 26 26 16 27 28 27 28 28 17 29 30 29 30 30 18 31 32 31 32 32 19 33 34 33 34 34 20 35 36 35 36 36 17 37 38 37 38 38 18 39 40 39 40 40 108.8056 108.8558 98.2923 122.2485 107.9964 107.9881 108.8018 108.8591 98.2918 122.249 108.0123 107.9725 113.6111 113.6181 114.4568 114.4659 118.8587 114.4448 114.4687 118.8532 113.1187 109.2887 109.2831 109.3175 109.317 106.287 113.1267 109.2833 109.2847 109.3122 109.3193 106.2853 112.9987 109.318 109.3237 109.3105 109.3154 106.3576 113.0094 109.3161 109.3174 109.3129 109.3172 106.3497 112.3886 109.2832 109.2809 109.5948 109.6059 106.5133 112.4163 109.2761 109.28 109.5989 109.5923 106.5009 111.3753 109.9177 109.9432 109.1098 109.1092 107.2895 111.3892 109.9326 109.9312 109.1069 109.1041 107.2797 105.3564 109.5624 109.5879 111.1659 111.1415 109.921 105.371 109.5769 109.5784 111.1479 111.1493 109.9129 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 5 6 9 3 3 5 5 6 6 7 8 10 4 4 7 7 8 8 1 1 1 2 2 2 13 13 13 21 21 21 22 22 22 12 12 12 21 21 21 22 22 22 11 11 11 23 23 23 24 24 24 11 11 11 25 25 25 26 26 26 12 12 12 27 27 27 28 28 28 13 13 13 29 29 29 30 30 30 14 14 14 31 31 31 32 32 32 15 15 15 33 33 33 34 34 34 16 16 16 35 35 35 36 36 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 11 11 11 11 11 11 11 11 11 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 3 3 3 9 9 9 9 9 9 4 4 4 10 10 10 10 10 10 19 19 19 20 20 20 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 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 19 19 19 41 42 41 42 41 42 20 20 20 43 44 43 44 43 44 17 37 38 18 39 40 14 23 24 14 23 24 14 23 24 15 25 26 15 25 26 15 25 26 16 27 28 16 27 28 16 27 28 17 29 30 17 29 30 17 29 30 18 31 32 18 31 32 18 31 32 19 33 34 19 33 34 19 33 34 20 35 36 20 35 36 20 35 36 3 37 38 3 37 38 3 37 38 4 39 40 4 39 40 4 39 -67.8953 67.4984 179.8045 -71.2272 70.9097 175.8266 -42.0366 41.7715 -176.0916 -67.4855 67.9083 -179.802 -71.2368 70.8784 175.8165 -42.0683 41.7605 -176.1243 179.4047 -60.928 59.753 179.8195 60.1577 -60.5162 179.826 -58.1406 57.7825 -58.1353 63.898 179.8212 57.7921 179.8254 -64.2514 179.7498 -58.2809 57.7702 57.7273 179.6966 -64.2523 -58.2352 63.7341 179.7852 179.925 -58.0967 57.9403 57.9078 179.8861 -64.0768 -58.0509 63.9274 -180.0355 179.9356 58.039 -58.1553 57.9621 -63.9345 179.8712 -58.0801 180.0233 63.8289 -179.9183 58.1664 -58.0086 58.1017 -63.8137 180.0114 -57.9334 -179.8488 63.9763 179.9664 -58.986 58.9023 -58.3143 62.7333 -179.3783 58.2422 179.2898 -62.8218 -179.9268 -58.8636 59.0145 -58.1949 62.8682 -179.2536 58.3411 179.4043 -62.7176 179.6866 61.0872 -61.6963 58.1678 -60.4316 176.7849 -58.7631 -177.3625 59.854 -179.9708 -61.355 61.4108 58.4847 177.1005 -60.1337 -58.4299 60.1859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 308.24679999999984 AuxInfo=1/0/N:11,12,13,14,15,16,17,18,19,20,9,10,5,6,7,8,3,4,1,2/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:44SSOOO1O1O1O1NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;s1;s2;;s11;s11;s12;s13;s14;s15;s16;s3s17;s4s18;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 16.740406 0.000000 1.635628 15.246534 0.000000 15.235917 1.635683 13.773113 0.000000 1.451471 17.020726 2.508789 15.494323 0.000000 1.451625 16.961183 2.488665 15.434749 2.514234 0.000000 17.038384 1.451418 15.522399 2.508817 17.250426 17.376748 0.000000 16.964772 1.451636 15.447198 2.488570 17.363048 17.124127 2.514289 0.000000 1.714699 17.823528 2.642206 16.374437 2.568310 2.560440 18.070696 17.984496 0.000000 17.803149 1.714720 16.367290 2.642281 18.032208 17.959252 2.568283 2.560455 18.980316 0.000000 7.774270 8.987461 6.342213 7.464733 8.067484 8.047725 9.346336 9.312086 8.971567 10.036613 0.000000 9.059828 7.704776 7.545484 6.263223 9.402777 9.381898 8.013750 7.980109 10.124605 8.889720 1.530347 0.000000 6.545409 10.229243 5.021720 8.770830 6.934302 6.938906 10.513319 10.476210 7.608166 11.383597 1.529982 2.525278 0.000000 10.300113 6.470027 8.851401 4.938652 10.571095 10.542182 6.878847 6.861806 11.468588 7.519471 2.526681 1.529720 3.885743 0.000000 5.214872 11.537059 3.811666 10.022408 5.570682 5.543939 11.869539 11.813191 6.452638 12.591610 2.559506 3.906884 1.531734 5.085592 0.000000 11.580421 5.179755 10.071384 3.778143 11.896709 11.860835 5.536271 5.509017 12.645876 6.419377 3.887134 2.526672 5.051950 1.529974 6.399599 0.000000 3.975853 12.819592 2.427758 11.352112 4.506579 4.484574 13.101736 13.034497 5.028340 13.954073 3.952358 5.117737 2.594474 6.440328 1.533127 7.643709 0.000000 12.825039 3.963884 11.367307 2.411760 13.089247 13.040525 4.498891 4.476699 13.975171 5.009532 5.053058 3.887484 6.374334 2.526916 7.611081 1.531523 8.949231 0.000000 2.645904 14.106452 1.420245 12.593769 3.136541 3.121326 14.421604 14.357708 3.999456 15.158101 5.130652 6.446710 3.956854 7.657101 2.571747 8.957911 1.524942 10.182569 0.000000 14.111373 2.645901 12.607157 1.420201 14.409484 14.362483 3.136501 3.121229 15.179721 3.999475 6.381141 5.063067 7.588321 3.890338 8.918431 2.536481 10.179634 1.523901 11.483407 0.000000 7.886589 9.109236 6.547096 7.553062 7.983317 8.229422 9.394478 9.594812 9.173451 10.061546 1.096543 2.164720 2.158504 2.749274 2.819959 4.181220 4.263314 5.177090 5.269436 6.564659 0.000000 7.842554 9.095280 6.494736 7.539009 8.218726 7.916595 9.614044 9.346659 9.117541 10.042842 1.096782 2.159707 2.160556 2.764706 2.768931 4.174636 4.207433 5.168377 5.227880 6.556162 1.765162 0.000000 9.186346 7.816062 7.638983 6.464285 9.454146 9.668449 7.926829 8.164226 10.157211 9.091128 2.161712 1.096737 2.743664 2.159342 4.198731 2.763846 5.247357 4.190747 6.632146 5.195318 2.521121 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10.336527 10.489130 2.521762 3.096919 11.830228 11.969753 1.813001 0.000000 2.370347 18.234887 3.029370 16.654373 3.637026 2.872305 18.521171 18.394757 1.024002 19.383082 9.214157 10.334791 7.792498 11.731637 6.746209 12.889786 5.291461 14.265575 4.431911 15.421995 9.512134 9.343864 10.394107 10.236730 7.662056 7.869584 11.832837 11.968294 6.921163 7.149131 12.812256 12.936095 5.090095 5.396448 14.359500 14.471231 4.641232 4.974044 15.512526 15.407121 0.000000 2.370452 18.225514 3.026495 16.647748 2.874115 3.637175 18.375354 18.518376 1.023996 19.376369 9.209829 10.326292 7.784965 11.726400 6.743007 12.881037 5.284255 14.259321 4.431416 15.413060 9.344606 9.508518 10.230944 10.377291 7.853599 7.657490 11.961847 11.834105 7.143921 6.926291 12.923037 12.803327 5.379238 5.085700 14.464188 14.357951 4.976219 4.644293 15.398508 15.499903 1.763332 0.000000 18.236386 2.370244 16.655573 3.029301 18.524692 18.394707 3.637236 2.871703 19.384090 1.024009 10.335454 9.216357 11.733575 7.792856 12.890739 6.748029 14.267184 5.291037 15.423060 4.433583 10.390909 10.239086 9.512530 9.350442 11.839104 11.967695 7.665940 7.863940 12.814529 12.934567 6.928219 7.148564 14.363542 14.471013 5.093153 5.389125 15.407151 15.514457 4.975065 4.646297 19.440520 19.514788 0.000000 18.224782 2.370532 16.646566 3.026227 18.376659 18.516092 2.874770 3.636976 19.375301 1.024010 10.326567 9.208083 11.724986 7.785195 12.880862 6.741002 14.257849 5.284517 15.412615 4.429247 10.229860 10.381837 9.338235 9.508399 11.962849 11.828156 7.860255 7.654593 12.925829 12.802251 7.144224 6.918926 14.463909 14.353348 5.386274 5.082279 15.499282 15.399753 4.638943 4.974957 19.512727 19.427387 1.763299 0.000000 1.5828677 0.0312094 0.0311586 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= 213 214 216 216 217 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 15576 NPrTT= 75956 LenC2= 9867 LenP2D= 29708. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.24D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 212 212 213 213 213 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1749.49024624864 -1749.42653628515 0.063709963496 -1750.18167093658 -0.755134651433 -1748.02094927610 2.160721660482 -1750.40988246579 -2.388933189697 -1750.59354373501 -0.183661269216 -1750.59683074999 -0.003287014980 -1750.59797347676 -0.001142726765 -1750.59821192157 -0.000238444816 -1750.59823877034 -0.000026848771 -1750.59846321655 -0.000224446203 -1750.59846275554 0.000000461006 -1750.59846350175 -0.000000746214 -1750.59846360431 -0.000000102559 -1750.59846361906 -0.000000014748 -1750.59846361998 -0.000000000919 -1750.59846362010 -0.000000000121 -1750.59846362012 -0.000000000015 -1750.59846362 18 1.747267626714e+03 -7.623876774857e+03 2.375783795094e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353792. IVT= 231422 IEndB= 231422 NGot= 2818572288 MDV= 2206523177 LenX= 2206523177 LenY= 2206453040 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.58268867e-02 -1.21938645e-02 -1.39098515e-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 16 16 8 8 8 8 8 8 7 7 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 0.024475183 -0.090842660 0.006162149 -0.022899684 0.091769715 0.003538120 -0.050038328 -0.073768404 0.000751169 0.048420399 0.071728849 -0.001882616 0.024934025 0.072026272 -0.148609720 0.019446054 0.084291212 0.143542335 -0.027180946 -0.076410983 -0.146279937 -0.019856655 -0.079577446 0.146309249 0.006195020 -0.033996843 0.000451589 -0.005868877 0.034135825 -0.000603021 0.003938472 -0.007548032 0.000016541 0.000395279 0.009803040 -0.001024646 0.008201725 -0.000804636 0.001783588 -0.001320031 -0.008915570 0.000903635 0.005653683 0.008700712 -0.000709543 -0.005357440 0.005765547 -0.000232346 0.002450768 -0.015871874 -0.000653341 -0.007733367 0.004887552 -0.000243837 -0.029149457 0.028934240 -0.001141902 0.025933921 -0.023992628 -0.000690492 -0.000521189 0.005467034 -0.005839794 0.000023512 0.005272641 0.005848654 0.000090101 -0.005380504 -0.005700038 -0.000006364 -0.004910501 0.005839532 -0.001227751 -0.005991006 0.005771718 -0.000543500 -0.005255552 -0.006188188 0.000137337 0.005345361 0.005662391 -0.000001579 0.004807883 -0.005850007 -0.001134718 0.005781415 0.006085910 -0.000073019 0.006342115 -0.006088918 0.000902732 -0.005144638 0.005752068 0.000370940 -0.005472322 -0.005715215 0.000602004 -0.003324838 0.006588142 0.000484240 -0.003933333 -0.006371821 0.000046372 0.002810123 0.006222305 0.000028091 0.002971957 -0.006166573 -0.000725190 0.006275992 0.006715324 -0.000790453 0.005530250 -0.007251939 0.000862548 -0.005648503 -0.007034561 0.001055318 -0.005867010 0.006821860 0.000167536 0.006524069 0.001673601 0.000614130 0.006073671 -0.002137240 -0.000273333 -0.006445030 0.001902396 -0.000727506 -0.006143160 -0.001926580 0.148609720 0.034048681 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1750.73101344760 -1750.73111707829 -0.000103630691 -1750.73102148773 0.000095590559 -1750.73112725321 -0.000105765474 -1750.73113236021 -0.000005107006 -1750.73158816584 -0.000455805626 -1750.73158737070 0.000000795137 -1750.73158817824 -0.000000807535 -1750.73158846952 -0.000000291279 -1750.73158853183 -0.000000062309 -1750.73158853750 -0.000000005674 -1750.73158853749 0.000000000007 -1750.73158853753 -0.000000000040 -1750.73158853758 -0.000000000048 -1750.73158854 14 1.744156419658e+03 -7.482926300064e+03 2.308289002706e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353792. IVT= 231422 IEndB= 231422 NGot= 2818572288 MDV= 2206523177 LenX= 2206523177 LenY= 2206453040 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 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 -88.342543 -88.342530 -18.810881 -18.810873 -18.793603 -18.793601 -18.793598 -18.793584 -14.054398 -14.054383 -9.960939 -9.960934 -9.911034 -9.911031 -9.906703 -9.906700 -9.900496 -9.900493 -9.898182 -9.898099 -7.931512 -7.931499 -5.950875 -5.950863 -5.950476 -5.950463 -5.948988 -5.948974 -1.020893 -1.020873 -0.926353 -0.926308 -0.913395 -0.913380 -0.851961 -0.851949 -0.747283 -0.736296 -0.711151 -0.680289 -0.652536 -0.635622 -0.615300 -0.582332 -0.551966 -0.538311 -0.528719 -0.523434 -0.516057 -0.516055 -0.502666 -0.502544 -0.466664 -0.466561 -0.450981 -0.447482 -0.428976 -0.418954 -0.415966 -0.401682 -0.399221 -0.387404 -0.381322 -0.373853 -0.367238 -0.350351 -0.343815 -0.339237 -0.333495 -0.319977 -0.317836 -0.303751 -0.300264 -0.292110 -0.291459 -0.290044 -0.286282 -0.286079 -0.285079 -0.275419 -0.272616 -0.272598 -0.266404 -0.266383 -0.266291 -0.266120 -0.264551 -0.246857 -0.246838 -0.131792 -0.131485 -0.060181 -0.060131 -0.029207 -0.029033 0.011871 0.011872 0.044917 0.045281 0.058046 0.059402 0.073539 0.076488 0.085101 0.087017 0.099085 0.102980 0.107982 0.108017 0.121622 0.124001 0.131403 0.139164 0.143276 0.147291 0.161334 0.162553 0.171261 0.174290 0.179586 0.180088 0.183548 0.183593 0.186913 0.193090 0.212851 0.214336 0.217719 0.224486 0.227631 0.230903 0.253753 0.257089 0.282412 0.282670 0.282792 0.291851 0.295465 0.303078 0.303385 0.312147 0.323587 0.333845 0.337210 0.361738 0.364196 0.365937 0.381312 0.393184 0.395506 0.397587 0.400622 0.403736 0.408744 0.423474 0.424975 0.436369 0.442034 0.442675 0.446871 0.469736 0.480735 0.485287 0.489419 0.491377 0.506411 0.516069 0.532049 0.532981 0.536564 0.552076 0.558691 0.577070 0.602733 0.604252 0.638168 0.641078 0.651543 0.674397 0.682799 0.724647 0.724670 0.736178 0.744852 0.745085 0.752098 0.762113 0.770416 0.809573 0.826427 0.842706 0.843806 0.857443 0.869104 0.875084 0.883107 0.891668 0.905145 0.925308 0.925743 0.938861 0.946068 0.959252 0.964013 0.976375 0.979175 1.001507 1.008985 1.011350 1.030833 1.042800 1.059559 1.067142 1.078472 1.095656 1.110988 1.119043 1.125610 1.148848 1.153992 1.160044 1.161104 1.166796 1.174254 1.210360 1.270533 1.301217 1.346975 1.386439 1.389069 1.413286 1.431296 1.454709 1.536271 1.678075 1.678171 5.003841 5.003893 5.014140 5.014365 5.069633 5.069746 7.151089 7.153230 22.457898 22.502213 22.540936 22.569426 22.598219 22.623595 22.642773 22.660204 22.673502 22.679721 31.346489 31.346498 41.392649 41.393527 41.397962 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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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 0.74108 1.22733 0.97772 1.00561 1.18601 0.45506 1.79599 1.79554 1.79733 0.21011 0.20954 0.20740 0.67465 0.67826 0.72056 0.50141 0.40944 0.24697 0.74108 1.22733 0.97773 1.00561 1.18601 0.45505 1.79599 1.79554 1.79733 0.21011 0.20954 0.20740 0.67464 0.67824 0.72059 0.50140 0.40956 0.24687 1.13272 0.85902 0.96740 0.96164 0.90171 1.05699 1.34254 0.26263 0.41743 0.51027 1.13272 0.85902 0.96738 0.96163 0.90177 1.05688 1.34268 0.26256 0.41743 0.51030 1.13289 0.85884 0.98538 1.01431 1.20213 1.16219 0.89139 0.48200 0.45055 0.32239 1.13289 0.85884 0.98536 1.01435 1.20121 1.14477 0.90969 0.48166 0.44153 0.33202 1.13289 0.85884 0.98537 1.01434 1.20233 1.15205 0.90130 0.48217 0.44527 0.32761 1.13289 0.85884 0.98538 1.01432 1.20104 1.15517 0.89948 0.48151 0.44689 0.32666 1.15935 0.83114 0.83699 0.81699 1.12972 0.94617 0.99179 0.51579 0.26699 0.24274 1.15935 0.83114 0.83701 0.81703 1.12960 0.94625 0.99177 0.51571 0.26710 0.24263 1.17431 0.81421 0.72342 0.62127 0.85711 0.87827 0.91669 0.04865 0.14113 0.20857 1.17431 0.81421 0.72342 0.62127 0.85711 0.87827 0.91669 0.04864 0.14113 0.20855 1.17431 0.81422 0.72396 0.62010 0.85508 0.87864 0.91827 0.04469 0.13862 0.20916 1.17431 0.81422 0.72396 0.62011 0.85507 0.87865 0.91828 0.04469 0.13864 0.20915 1.17431 0.81424 0.72345 0.62464 0.84994 0.88026 0.92166 0.05968 0.13853 0.19348 1.17431 0.81424 0.72344 0.62461 0.84995 0.88027 0.92166 0.05962 0.13857 0.19337 1.17429 0.81421 0.72606 0.61929 0.83912 0.88483 0.93736 0.04209 0.12830 0.21682 1.17429 0.81421 0.72605 0.61929 0.83913 0.88483 0.93736 0.04210 0.12831 0.21685 1.17444 0.81414 0.74679 0.63136 0.75500 0.84429 0.97579 0.01849 0.09838 0.22065 1.17444 0.81414 0.74678 0.63132 0.75494 0.84436 0.97581 0.01844 0.09841 0.22064 0.51361 0.28995 0.51361 0.28992 0.51361 0.28991 0.51360 0.28997 0.51355 0.28882 0.51355 0.28880 0.51355 0.28880 0.51355 0.28887 0.51320 0.28830 0.51320 0.28827 0.51319 0.28837 0.51319 0.28831 0.51183 0.26958 0.51189 0.26939 0.51186 0.26949 0.51185 0.26952 0.51305 0.25818 0.51296 0.25829 0.51298 0.25820 0.51302 0.25834 0.48130 0.16022 0.48131 0.16021 0.48130 0.16018 0.48131 0.16028 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 S S O O O O O O N N 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 1.159990 1.159984 -0.412347 -0.412355 -0.502064 -0.502338 -0.502180 -0.502191 -0.737684 -0.737599 -0.383620 -0.383591 -0.377057 -0.377067 -0.380175 -0.380046 -0.382366 -0.382413 -0.279331 -0.279280 0.196445 0.196474 0.196476 0.196426 0.197628 0.197644 0.197650 0.197581 0.198497 0.198533 0.198440 0.198498 0.218594 0.218715 0.218647 0.218622 0.228770 0.228751 0.228828 0.228636 0.358476 0.358479 0.358514 0.358405 0.00000 -3.19652074e-04 9.69785552e-04 3.56715685e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0008 0.0025 0.0907 0.0907 -208.5762 -132.5591 -144.3195 -69.7351 1.0733 -0.2004 -46.7579 29.2592 17.4988 -69.7351 1.0733 -0.2004 1.4154 1.4175 8.1615 0.8979 1.3015 11.7250 0.3700 0.5531 1.9579 0.3525 -45629.1817 -557.2214 -499.2062 -6513.4365 96.5838 -253.1454 0.2206 8.3177 -0.4646 -5848.4603 -6996.4087 -162.5916 -17.6144 -2.4443 -200.9702 0 -1750.7315885 2.75E-9 1.482E-4 -34.7633719,21.7534644,13.0099076,-51.8463508,0.7979405,-0.1489935 C01 [X(C10H24N2O6S2)] -0.0003197 0.0009698 0.0356716 @ 0.000294223 -0.000378325 -0.000015344 -0.000305193 0.000367694 -0.000014580 -0.000455179 0.000497007 -0.000010915 0.000455797 -0.000435588 0.000007497 0.000024425 0.000041962 -0.000039575 0.000026148 0.000058659 0.000051980 -0.000023602 -0.000054932 -0.000046240 -0.000030040 -0.000048570 0.000052464 -0.000309138 0.000334410 0.000000968 0.000315917 -0.000332367 0.000007655 -0.000013516 0.000087215 0.000012662 -0.000015276 -0.000110437 0.000009531 -0.000004597 -0.000003238 0.000004870 0.000000013 0.000080058 0.000003539 0.000007009 -0.000047022 0.000008983 0.000001406 -0.000076823 0.000005142 -0.000054381 0.000073128 0.000005411 0.000027174 0.000026155 0.000011837 0.000478076 -0.000613705 0.000018275 -0.000416412 0.000524837 -0.000009930 -0.000010695 -0.000034987 0.000027605 0.000013290 -0.000035220 -0.000038790 0.000006339 0.000028362 0.000030426 -0.000007957 0.000040634 -0.000035011 -0.000006895 0.000016109 -0.000040997 0.000001896 0.000041411 0.000020191 -0.000002789 -0.000029657 -0.000033803 -0.000003580 -0.000038114 0.000022703 -0.000017315 -0.000021818 -0.000031251 -0.000010637 -0.000007383 0.000027190 0.000017427 0.000025044 -0.000035580 0.000015871 0.000024847 0.000028239 0.000025028 0.000009634 -0.000026621 0.000019133 -0.000007050 0.000029821 -0.000021052 -0.000010546 -0.000026149 -0.000018571 -0.000003538 0.000026002 -0.000028945 0.000033539 -0.000029724 -0.000039035 0.000035926 0.000026437 0.000035655 -0.000025579 0.000029160 0.000031912 -0.000029231 -0.000029961 0.000014374 -0.000037912 -0.000016385 0.000025686 -0.000020935 0.000012757 -0.000018589 0.000032140 -0.000015852 -0.000023403 0.000024206 0.000015363 308.24679999999984 AuxInfo=1/0/N:11,12,13,14,15,16,17,18,19,20,9,10,5,6,7,8,3,4,1,2/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:44SSOOO1O1O1O1NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;s1;s2;;s11;s11;s12;s13;s14;s15;s16;s3s17;s4s18;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2101 CBGUSER 000148885 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C10H24N2O6S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.24679999999984 0 1 AuxInfo=1/0/N:11,12,13,14,15,16,17,18,19,20,9,10,5,6,7,8,3,4,1,2/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:44SSOOO1O1O1O1NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;s1;s2;;s11;s11;s12;s13;s14;s15;s16;s3s17;s4s18;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23070.inp" -scrdir="/scratch/" chk=000148885-Freq.chk nprocshared=8 mem=21GB #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 000148885 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 32 32 16 16 16 16 16 16 14 14 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000613 0.000148 0.091892 0.026084 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.562948e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1679.7492771671 264 600 264 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 44 44 44 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 0 308.24679999999984 AuxInfo=1/0/N:11,12,13,14,15,16,17,18,19,20,9,10,5,6,7,8,3,4,1,2/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:44SSOOO1O1O1O1NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;s1;s2;;s11;s11;s12;s13;s14;s15;s16;s3s17;s4s18;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 17.179738 0.000000 1.869008 15.495367 0.000000 15.495679 1.868953 13.858729 0.000000 1.610340 17.482914 2.833164 15.772350 0.000000 1.610429 17.493481 2.834116 15.778668 2.820327 0.000000 17.480861 1.610389 15.769814 2.833089 17.698137 17.934449 0.000000 17.495079 1.610362 15.780164 2.834072 17.937999 17.728164 2.820319 0.000000 1.755435 18.185453 2.742465 16.575228 2.724242 2.724170 18.424552 18.434628 0.000000 18.185877 1.755473 16.575290 2.742441 18.426991 18.433519 2.724588 2.723879 19.299122 0.000000 7.940518 9.258334 6.336221 7.555183 8.292254 8.295239 9.652403 9.662430 9.073192 10.251944 0.000000 9.257810 7.940823 7.554552 6.336636 9.652222 9.661697 8.288977 8.299010 10.251317 9.073574 1.545411 0.000000 6.689793 10.519687 4.975806 8.894963 7.152975 7.161065 10.833619 10.843705 7.680649 11.622495 1.545330 2.579091 0.000000 10.519490 6.690236 8.894577 4.976312 10.836446 10.840708 7.153336 7.161519 11.622114 7.681124 2.579212 1.545333 3.961292 0.000000 5.363591 11.829674 3.808477 10.132445 5.780144 5.781620 12.183281 12.194802 6.550369 12.824233 2.577457 3.960310 1.545592 5.156668 0.000000 11.829342 5.363735 10.131954 3.808604 12.183959 12.193668 5.776699 5.785390 12.823716 6.550465 3.960478 2.577602 5.156692 1.545572 6.501419 0.000000 4.145672 13.090792 2.405275 11.455724 4.749778 4.757759 13.382458 13.393520 5.124591 14.175822 3.956203 5.150226 2.571153 6.497558 1.548717 7.727817 0.000000 13.090920 4.145824 11.455600 2.405434 13.385375 13.391178 4.750635 4.757215 14.175670 5.124704 5.150683 3.956495 6.497821 2.571487 7.728128 1.548639 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7.696884 2.807880 2.180462 4.250442 1.109815 5.274126 2.180668 6.679055 2.796536 7.782455 4.220923 2.580475 3.129042 2.536043 3.096080 4.785706 4.444915 1.776743 0.000000 5.494635 11.923170 4.122427 10.186627 6.033192 5.598334 12.415874 12.224476 6.797939 12.835859 2.805733 4.248856 2.179994 5.274266 1.109476 6.681461 2.186769 7.806321 2.778128 9.164008 3.126642 2.578835 4.783270 4.443483 2.534470 3.095376 5.157597 5.451635 0.000000 5.491487 11.920473 4.125651 10.185577 5.595128 6.022923 12.208941 12.424630 6.800865 12.833641 2.806606 4.246819 2.179954 5.274561 1.109464 6.679532 2.186903 7.805542 2.777719 9.162108 2.575463 3.134436 4.437008 4.782149 3.095304 2.533782 5.457323 5.155937 1.778089 0.000000 11.923272 5.493543 10.185512 4.123931 12.416490 12.226195 6.023874 5.601911 12.833835 6.800631 4.248706 2.806823 5.274533 2.179908 6.681640 1.109507 7.806050 2.186777 9.164002 2.777476 4.784032 4.441276 3.130600 2.578532 5.158636 5.451664 2.533582 3.095352 6.806960 7.032344 0.000000 11.919254 5.492598 10.185300 4.124197 12.206362 12.423048 5.591536 6.032290 12.834170 6.798204 4.247165 2.805636 5.274100 2.179945 6.679161 1.109490 7.804866 2.186678 9.161257 2.778533 4.439564 4.781693 2.575902 3.130539 5.457174 5.154772 3.095334 2.534798 7.031821 6.800219 1.777990 0.000000 4.393240 13.157450 2.612215 11.576163 5.306370 4.823338 13.505377 13.328348 5.140150 14.304430 4.254387 5.282011 2.813289 6.688020 2.188729 7.820283 1.106527 9.196130 2.166298 10.347724 4.788914 4.446535 5.463219 5.162086 2.581983 3.137314 6.810875 7.041072 2.541289 3.103168 7.740614 7.942636 0.000000 4.389581 13.154838 2.617267 11.575172 4.801694 5.311790 13.314700 13.512350 5.143920 14.302413 4.255022 5.280159 2.813000 6.688232 2.189013 7.818439 1.106469 9.195412 2.166246 10.345855 4.448122 4.791212 5.161649 5.456628 3.134984 2.582783 7.041204 6.814270 3.103263 2.542388 7.939693 7.737546 1.782253 0.000000 13.157855 4.392836 11.575447 2.615117 13.510454 13.325956 5.307598 4.816901 14.302985 5.144118 5.281734 4.255169 6.688320 2.812993 7.820349 2.188843 9.196052 1.106516 10.347824 2.166292 5.461751 5.161816 4.789664 4.448895 6.812838 7.040349 2.583064 3.134664 7.740645 7.942784 2.542410 3.103142 9.296327 9.465733 0.000000 13.155371 4.390267 11.576269 2.614604 13.318419 13.508481 4.808467 5.310907 14.304235 5.140056 5.281672 4.255090 6.688880 2.814162 7.819413 2.188821 9.196027 1.106509 10.346574 2.166252 5.163448 5.459536 4.446503 4.791121 7.042786 6.813187 3.138595 2.582983 7.940903 7.738901 3.103189 2.541277 9.466412 9.297256 1.782163 0.000000 3.014964 14.494966 2.132660 12.769318 3.781825 3.021326 14.938151 14.779515 4.458218 15.425249 5.288162 6.693205 4.256614 7.828841 2.819996 9.206523 2.193039 10.380379 1.107166 11.718012 5.469411 5.172749 7.044102 6.814424 4.441902 4.789790 7.751485 7.952726 2.594009 3.152667 9.295341 9.463055 2.523926 3.097089 10.334549 10.487306 0.000000 3.004806 14.496898 2.133041 12.773209 3.015554 3.761094 14.766939 14.952406 4.455886 15.428459 5.293328 6.695329 4.259208 7.833735 2.824584 9.208888 2.192786 10.384474 1.107240 11.720476 5.174134 5.482311 6.811613 7.046703 4.791665 4.441715 7.963357 7.754565 3.160793 2.598766 9.467917 9.291973 3.096820 2.519816 10.494990 10.337483 1.813059 0.000000 14.494126 3.008249 12.770749 2.132771 14.764319 14.948817 3.013560 3.772618 15.426431 4.455024 6.694316 5.290624 7.831261 4.258373 9.207128 2.822169 10.381759 2.192900 11.718173 1.107230 6.813703 7.044979 5.172500 5.475981 7.960233 7.751371 4.791347 4.443146 9.466001 9.291615 3.155470 2.596683 10.491830 10.334131 3.096967 2.522041 11.965771 11.829056 0.000000 14.496916 3.011495 12.770524 2.132780 14.941217 14.781678 3.770343 3.023276 15.425813 4.459075 6.694783 5.291191 7.831292 4.257918 9.208393 2.822636 10.382306 2.192908 11.719771 1.107215 7.046677 6.813190 5.475881 5.174521 7.754551 7.955764 4.441328 4.790865 9.296128 9.465420 2.596089 3.157917 10.336527 10.489131 2.521763 3.096919 11.830228 11.969753 1.813001 0.000000 2.370347 18.234888 3.029370 16.654373 3.637026 2.872305 18.521171 18.394757 1.024002 19.383083 9.214158 10.334791 7.792498 11.731637 6.746209 12.889787 5.291461 14.265576 4.431912 15.421995 9.512135 9.343865 10.394107 10.236730 7.662056 7.869585 11.832837 11.968294 6.921163 7.149131 12.812256 12.936095 5.090095 5.396448 14.359500 14.471231 4.641233 4.974045 15.512526 15.407122 0.000000 2.370452 18.225514 3.026495 16.647748 2.874115 3.637175 18.375354 18.518376 1.023996 19.376369 9.209829 10.326291 7.784965 11.726400 6.743007 12.881038 5.284255 14.259322 4.431416 15.413060 9.344607 9.508519 10.230944 10.377290 7.853599 7.657490 11.961848 11.834105 7.143921 6.926291 12.923037 12.803328 5.379239 5.085700 14.464188 14.357951 4.976219 4.644294 15.398508 15.499904 1.763333 0.000000 18.236386 2.370244 16.655573 3.029302 18.524691 18.394707 3.637236 2.871704 19.384090 1.024009 10.335454 9.216357 11.733575 7.792856 12.890740 6.748028 14.267184 5.291036 15.423060 4.433583 10.390908 10.239086 9.512530 9.350442 11.839104 11.967694 7.665939 7.863940 12.814528 12.934567 6.928218 7.148564 14.363541 14.471013 5.093153 5.389125 15.407151 15.514456 4.975066 4.646297 19.440521 19.514788 0.000000 18.224782 2.370531 16.646567 3.026227 18.376659 18.516093 2.874769 3.636976 19.375301 1.024010 10.326568 9.208083 11.724986 7.785195 12.880863 6.741002 14.257850 5.284517 15.412615 4.429248 10.229859 10.381837 9.338235 9.508400 11.962850 11.828156 7.860255 7.654593 12.925829 12.802251 7.144224 6.918926 14.463909 14.353348 5.386275 5.082279 15.499283 15.399753 4.638943 4.974957 19.512727 19.427387 1.763300 0.000000 C10H24N2O6S2 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 0 308.24679999999984 AuxInfo=1/0/N:11,12,13,14,15,16,17,18,19,20,9,10,5,6,7,8,3,4,1,2/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:44SSOOO1O1O1O1NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;s1;s2;;s11;s11;s12;s13;s14;s15;s16;s3s17;s4s18;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5828677 0.0312094 0.0311586 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= 15576 NPrTT= 75956 LenC2= 9867 LenP2D= 29708. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.24D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 212 212 213 213 213 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1749.55472437682 -1749.89028133922 -0.335556962403 -1749.32341630717 0.566865032050 -1748.76724672354 0.556169583632 -1750.69647433567 -1.929227612138 -1750.68156772960 0.014906606076 -1750.70187353265 -0.020305803050 -1750.73104474559 -0.029171212939 -1750.73108928736 -0.000044541775 -1750.73110688721 -0.000017599849 -1750.73113166189 -0.000024774682 -1750.73158799947 -0.000456337579 -1750.73158739813 0.000000601346 -1750.73158794881 -0.000000550681 -1750.73158834331 -0.000000394504 -1750.73158838256 -0.000000039248 -1750.73158838578 -0.000000003217 -1750.73158838605 -0.000000000270 -1750.73158838627 -0.000000000223 -1750.73158838624 0.000000000027 -1750.73158839 20 1.744156419500e+03 -7.482926258303e+03 2.308288973250e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621354232. IVT= 231862 IEndB= 231862 NGot= 2818572288 MDV= 2206522737 LenX= 2206522737 LenY= 2206452600 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 2818571580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621135494. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.56D-14 1.00D-09 XBig12= 4.74D+02 1.31D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.56D-14 1.00D-09 XBig12= 3.98D+02 3.84D+00. 132 vectors produced by pass 2 Test12= 1.56D-14 1.00D-09 XBig12= 2.02D+00 2.21D-01. 131 vectors produced by pass 3 Test12= 1.56D-14 1.00D-09 XBig12= 6.34D-04 3.32D-03. 75 vectors produced by pass 4 Test12= 1.56D-14 1.00D-09 XBig12= 1.20D-07 2.89D-05. 12 vectors produced by pass 5 Test12= 1.56D-14 1.00D-09 XBig12= 1.11D-11 3.33D-07. 3 vectors produced by pass 6 Test12= 1.56D-14 1.00D-09 XBig12= 2.19D-15 5.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 617 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 310.838 7.519 166.515 -0.027 0.052 166.630 427.533 -21.912 345.333 0.260 0.591 410.424 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2144S 2017-07-22T16:53:49.000+02:00 -88.34254 -88.34253 -18.81088 -18.81087 -18.79360 -18.79360 -18.79360 -18.79358 -14.05440 -14.05438 -9.96094 -9.96093 -9.91103 -9.91103 -9.90670 -9.90670 -9.90050 -9.90049 -9.89818 -9.89810 -7.93151 -7.93150 -5.95088 -5.95086 -5.95048 -5.95046 -5.94899 -5.94897 -1.02089 -1.02087 -0.92635 -0.92631 -0.91339 -0.91338 -0.85196 -0.85195 -0.74728 -0.73630 -0.71115 -0.68029 -0.65254 -0.63562 -0.61530 -0.58233 -0.55197 -0.53831 -0.52872 -0.52343 -0.51606 -0.51606 -0.50267 -0.50254 -0.46666 -0.46656 -0.45098 -0.44748 -0.42898 -0.41895 -0.41597 -0.40168 -0.39922 -0.38740 -0.38132 -0.37385 -0.36724 -0.35035 -0.34382 -0.33924 -0.33349 -0.31998 -0.31784 -0.30375 -0.30026 -0.29211 -0.29146 -0.29004 -0.28628 -0.28608 -0.28508 -0.27542 -0.27262 -0.27260 -0.26640 -0.26638 -0.26629 -0.26612 -0.26455 -0.24686 -0.24684 -0.13179 -0.13148 -0.06018 -0.06013 -0.02921 -0.02903 0.01187 0.01187 0.04492 0.04528 0.05805 0.05940 0.07354 0.07649 0.08510 0.08702 0.09909 0.10298 0.10798 0.10802 0.12162 0.12400 0.13140 0.13916 0.14328 0.14729 0.16133 0.16255 0.17126 0.17429 0.17959 0.18009 0.18355 0.18359 0.18691 0.19309 0.21285 0.21434 0.21772 0.22449 0.22763 0.23090 0.25375 0.25709 0.28241 0.28267 0.28279 0.29185 0.29547 0.30308 0.30338 0.31215 0.32359 0.33384 0.33721 0.36174 0.36420 0.36594 0.38131 0.39318 0.39551 0.39759 0.40062 0.40374 0.40874 0.42347 0.42498 0.43637 0.44203 0.44267 0.44687 0.46974 0.48074 0.48529 0.48942 0.49138 0.50641 0.51607 0.53205 0.53298 0.53656 0.55208 0.55869 0.57707 0.60273 0.60425 0.63817 0.64108 0.65154 0.67440 0.68280 0.72465 0.72467 0.73618 0.74485 0.74508 0.75210 0.76211 0.77042 0.80957 0.82643 0.84271 0.84381 0.85744 0.86910 0.87508 0.88311 0.89167 0.90515 0.92531 0.92574 0.93886 0.94607 0.95925 0.96401 0.97638 0.97918 1.00151 1.00898 1.01135 1.03083 1.04280 1.05956 1.06714 1.07847 1.09566 1.11099 1.11904 1.12561 1.14885 1.15399 1.16004 1.16110 1.16680 1.17425 1.21036 1.27053 1.30122 1.34697 1.38644 1.38907 1.41329 1.43130 1.45471 1.53627 1.67807 1.67817 5.00384 5.00389 5.01414 5.01437 5.06963 5.06975 7.15109 7.15323 22.45790 22.50221 22.54094 22.56943 22.59822 22.62360 22.64277 22.66020 22.67350 22.67972 31.34649 31.34650 41.39265 41.39353 41.39796 41.39798 41.47861 41.47883 191.35899 191.36178 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 S S O O O O O O N N 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 1.159992 1.159985 -0.412347 -0.412355 -0.502065 -0.502339 -0.502180 -0.502191 -0.737684 -0.737599 -0.383620 -0.383591 -0.377058 -0.377067 -0.380176 -0.380046 -0.382368 -0.382413 -0.279332 -0.279281 0.196446 0.196474 0.196475 0.196426 0.197629 0.197643 0.197650 0.197582 0.198497 0.198533 0.198440 0.198497 0.218594 0.218715 0.218647 0.218623 0.228771 0.228751 0.228828 0.228636 0.358476 0.358478 0.358514 0.358405 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 N N C C C C C C C C C C 1.159992 1.159985 -0.412347 -0.412355 -0.502065 -0.502339 -0.502180 -0.502191 -0.020729 -0.020680 0.009300 0.009311 0.018215 0.018165 0.016854 0.016892 0.054942 0.054856 0.178190 0.178183 0.00000 -3.24436390e-04 -7.41291449e-04 -3.56778449e-02 3.10837533e+02 7.51881834e+00 1.66515036e+02 -2.66041620e-02 5.22496591e-02 1.66630223e+02 -2.3922 0.0008 0.0014 0.0022 2.0321 2.3808 3.8151 5.2418 13.6812 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 3.5120 5.1253 12.6098 14.7818 27.4721 43.5312 48.8781 62.7537 70.3190 78.9360 90.8481 95.9073 97.8748 125.6384 128.4849 131.0108 155.9046 158.2287 160.9988 181.6113 182.1989 190.9546 219.2043 267.9427 269.8884 299.0556 299.1104 316.9922 329.9816 343.7724 343.7964 351.1361 360.7840 378.6359 394.9987 446.8278 450.8480 485.5208 493.8368 576.4122 580.8242 723.1869 723.3233 726.9652 733.4444 748.9337 773.5257 808.4107 855.7336 866.1374 866.3521 904.8687 905.8681 914.5163 930.2772 930.6054 975.6608 988.2095 989.1822 1026.7768 1031.9613 1032.4909 1065.4715 1069.4568 1079.5456 1080.7665 1090.3240 1090.4271 1101.6596 1146.5464 1149.5892 1194.9954 1208.9182 1224.0602 1244.0520 1253.1605 1272.5780 1274.6501 1277.7182 1288.4699 1289.1355 1301.1461 1302.0169 1303.6394 1330.2213 1349.4154 1355.3855 1357.1702 1359.8806 1361.0137 1463.0937 1463.2498 1467.3478 1467.9085 1469.8826 1475.1115 1481.0396 1486.1255 1490.8000 1492.4391 1536.6271 1536.6874 2953.7852 2955.1656 2958.6527 2961.8292 2967.5337 2970.8513 2980.6680 2980.8256 2988.6066 2995.8979 2999.3596 2999.5068 3004.7121 3016.6765 3030.5456 3039.8319 3043.4339 3046.6533 3073.2915 3073.6389 3469.1935 3469.3130 3649.1450 3649.2799 6.6682 9.0100 7.8730 6.0573 6.4249 5.6226 3.2159 2.2527 1.9790 5.2272 11.4079 2.5269 1.8526 3.8382 1.8912 2.2767 1.9904 2.0463 4.5073 1.6090 1.6298 3.7223 3.2899 4.0041 3.5162 4.0584 4.0556 4.6382 3.6547 2.6352 2.6343 3.5039 4.6328 5.0051 4.5183 5.6293 3.9737 4.3416 3.3247 10.3732 8.3738 4.1605 4.1697 1.0619 1.0772 1.0945 1.1180 1.1598 1.2065 10.6685 10.6624 9.0198 9.2865 1.2373 3.0101 2.9337 1.1893 5.1226 5.3602 1.0971 4.0710 4.1061 2.7898 3.3647 2.4184 2.1747 1.8065 1.8061 4.7099 1.3956 1.2892 1.5988 1.2345 1.4078 1.2775 1.2968 1.1670 1.2782 1.0578 1.1054 1.0802 1.0995 1.1165 1.2919 1.3288 1.4016 1.5788 1.5557 1.3597 1.4462 1.0704 1.0750 1.0680 1.0697 1.0784 1.0914 1.0927 1.0937 1.0947 1.0976 1.0864 1.0864 1.0587 1.0587 1.0591 1.0591 1.0591 1.0585 1.0549 1.0549 1.0968 1.0987 1.0581 1.0581 1.1011 1.1034 1.1044 1.1054 1.1075 1.1067 1.1076 1.1075 1.0404 1.0404 1.1062 1.1062 0.0000 0.0001 0.0007 0.0008 0.0029 0.0063 0.0045 0.0052 0.0058 0.0192 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