Gaussian 09 GINC-KIMIK2030 CBGUSER 000049939 EM64L-G09RevD.01 15-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 176.14879999999994 0 1 AuxInfo=1/0/N:12,11,9,7,5,6,8,10,2,3,4,1/E:(10,11)/CRV:10.1,11.1/rA:30SOO1O1CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s7;s1s8;s9;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25492.inp" -scrdir="/scratch/" chk=000049939.chk nprocshared=4 mem=7GB #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 000049939 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 32 16 16 16 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 31.9720718 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 2 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 2 3 4 10 30 6 7 13 14 8 15 16 9 17 18 10 19 20 11 21 22 23 24 12 25 26 27 28 29 1.6313 1.4522 1.4523 1.7633 0.9861 1.5299 1.5305 1.0966 1.0966 1.5326 1.097 1.0971 1.5297 1.0968 1.0969 1.5227 1.0975 1.0975 1.5285 1.0968 1.0968 1.0946 1.0951 1.5204 1.0962 1.0963 1.0947 1.0945 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 6 6 6 7 7 13 5 5 5 8 8 15 5 5 5 9 9 17 6 6 6 10 10 19 7 7 7 11 11 21 1 1 1 8 8 23 9 9 9 12 12 25 11 11 11 27 27 28 1 1 1 1 1 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 3 4 10 4 10 10 30 7 13 14 13 14 14 8 15 16 15 16 16 9 17 18 17 18 18 10 19 20 19 20 20 11 21 22 21 22 22 8 23 24 23 24 24 12 25 26 25 26 26 27 28 29 28 29 29 108.7127 108.6747 97.5342 121.4424 108.9869 108.8452 115.4887 111.1853 109.5569 109.4365 109.4928 109.8975 107.1847 113.6051 109.1593 109.4595 109.0253 108.6274 106.736 111.3564 109.6489 109.4728 109.6157 109.5002 107.1517 115.5871 108.8009 108.3529 108.9395 108.9081 105.8112 111.3171 109.6562 109.482 109.4907 109.6713 107.1296 113.0288 107.6592 107.1704 110.6454 109.5812 108.6026 111.491 109.8641 109.8628 109.0839 109.2119 107.2253 111.0074 110.26 110.9985 108.0687 108.3154 108.0845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 10 2 2 2 3 3 3 4 4 4 7 7 7 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 9 9 9 25 25 25 26 26 26 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 2 2 2 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 30 30 30 8 23 24 8 23 24 8 23 24 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 11 21 22 11 21 22 11 21 22 1 23 24 1 23 24 1 23 24 12 25 26 12 25 26 12 25 26 27 28 29 27 28 29 27 28 29 41.3917 175.4866 -71.6438 172.8165 -64.6777 51.9866 60.0023 -177.4919 -60.8276 -74.4516 48.0541 164.7184 176.2606 -61.8391 54.653 55.0981 176.9984 -66.5095 -62.1499 59.7505 176.2426 178.6498 -59.8595 57.4231 -60.1501 61.3405 178.6231 57.3296 178.8203 -63.8971 177.3777 -59.723 54.8714 55.403 178.3023 -67.1034 -60.5522 62.3471 176.9415 -178.6319 -57.3195 59.946 59.8581 -178.8295 -61.564 -57.4211 63.8912 -178.8433 -177.9998 61.1763 -58.5493 59.1742 -61.6497 178.6247 -55.7888 -176.6128 63.6616 -178.637 -57.582 60.1475 59.9541 -178.991 -61.2614 -57.3252 63.7297 -178.5408 60.3229 -179.9482 -60.2053 -61.1861 58.5428 178.2856 -178.0833 -58.3544 61.3885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 180 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 30 30 30 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= 6328 NPrTT= 30686 LenC2= 5375 LenP2D= 17274. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.43D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00154 0.00233 0.00345 0.00359 0.00379 0.00384 0.00428 0.00496 0.03477 0.03491 0.03501 0.03561 0.03588 0.03762 0.03890 0.04373 0.04775 0.04826 0.04829 0.04844 0.04880 0.04939 0.05545 0.05622 0.06093 0.06496 0.07915 0.08222 0.08374 0.08419 0.08433 0.08447 0.08470 0.10241 0.11503 0.11823 0.12198 0.12234 0.12263 0.12271 0.12294 0.12917 0.15351 0.15992 0.16002 0.16145 0.17795 0.20976 0.21904 0.21911 0.21961 0.22202 0.22745 0.24281 0.24967 0.26288 0.29248 0.29409 0.29445 0.29543 0.29870 0.30321 0.32098 0.33957 0.33991 0.34010 0.34032 0.34033 0.34036 0.34054 0.34062 0.34070 0.34101 0.34105 0.34196 0.34260 0.34274 0.34318 0.34339 0.38116 0.50105 0.63403 0.84580 RFO step: Lambda=-6.67631012D-08. 1 2 0.00106300 0.00000085 0.00000056 0.00000004 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 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 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 3.53042 3.05831 3.05886 3.64076 1.88929 2.92198 2.92028 2.09653 2.09641 2.93188 2.09600 2.09563 2.92053 2.09769 2.09786 2.88615 2.09181 2.09127 2.92147 2.09770 2.09780 2.08123 2.08122 2.91764 2.09612 2.09621 2.09084 2.08901 2.09075 1.91698 1.91481 1.62483 2.08069 1.93461 1.93788 1.88534 1.97033 1.90854 1.90766 1.90834 1.90853 1.85700 1.95347 1.90814 1.90920 1.91426 1.91405 1.86247 1.97390 1.90888 1.90866 1.90677 1.90633 1.85555 1.92627 1.90969 1.91106 1.92101 1.91844 1.87669 1.97597 1.90881 1.90932 1.90573 1.90568 1.85440 1.91944 1.79074 1.79153 1.99987 1.99635 1.94210 1.97052 1.90535 1.90512 1.91240 1.91213 1.85469 1.93726 1.94644 1.93685 1.88123 1.87789 1.88138 -1.18840 1.13069 3.11428 3.07445 -1.07361 0.94301 1.10932 -3.03874 -1.02212 -1.24525 0.88988 2.90649 3.13575 -1.02291 1.01074 1.00718 3.13171 -1.11783 -1.01925 1.10528 3.13893 3.13344 -1.02051 1.00494 -1.02106 1.10817 3.13362 1.00575 3.13498 -1.12276 3.12524 -1.04158 1.01118 1.00423 3.12059 -1.10983 -1.03572 1.08064 3.13340 3.13986 -1.01408 1.01031 1.00945 3.13869 -1.12010 -1.01351 1.11573 3.14012 3.13647 1.13049 -1.14189 1.02685 -0.97914 3.03167 -1.03705 -3.04304 0.96777 3.13875 -1.01282 1.00765 1.00778 3.13940 -1.12332 -1.01285 1.11877 3.13924 1.04429 -3.14094 -1.04306 -1.08336 1.01460 3.11248 -3.11174 -1.01378 1.08410 0.00005 -0.00009 -0.00009 0.00004 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00003 0.00002 -0.00001 0.00003 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00031 -0.00015 -0.00006 0.00010 0.00001 0.00001 0.00003 0.00001 0.00001 0.00002 0.00004 0.00003 0.00001 0.00003 0.00002 -0.00002 -0.00002 -0.00001 0.00003 0.00002 0.00001 0.00002 0.00004 0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00022 -0.00026 0.00011 0.00005 -0.00014 0.00046 -0.00034 0.00000 0.00000 0.00003 -0.00002 0.00002 -0.00003 -0.00001 0.00001 -0.00008 0.00005 0.00004 0.00000 0.00004 -0.00002 0.00000 -0.00003 0.00001 -0.00001 -0.00016 0.00003 0.00011 0.00011 -0.00001 -0.00008 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00022 0.00011 -0.00017 -0.00001 -0.00005 -0.00008 0.00002 -0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00099 -0.00131 -0.00083 -0.00292 -0.00276 -0.00288 -0.00270 -0.00254 -0.00266 -0.00306 -0.00290 -0.00302 0.00008 0.00014 0.00009 0.00011 0.00016 0.00012 0.00013 0.00019 0.00014 0.00039 0.00037 0.00035 0.00038 0.00036 0.00034 0.00034 0.00032 0.00030 0.00056 0.00061 0.00060 0.00052 0.00057 0.00056 0.00048 0.00053 0.00052 0.00003 0.00004 0.00001 0.00005 0.00006 0.00004 0.00007 0.00008 0.00005 0.00085 0.00057 0.00074 0.00084 0.00057 0.00074 0.00088 0.00060 0.00077 0.00006 0.00007 0.00004 0.00005 0.00006 0.00002 0.00008 0.00009 0.00005 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00027 -0.00006 -0.00021 -0.00002 0.00000 0.00002 -0.00001 0.00002 0.00001 -0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00005 0.00000 0.00003 0.00000 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00009 -0.00001 -0.00017 -0.00001 0.00045 -0.00021 0.00003 0.00001 0.00001 -0.00003 0.00002 -0.00002 0.00000 0.00002 -0.00003 0.00004 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00003 -0.00004 -0.00002 -0.00009 -0.00002 -0.00004 0.00000 0.00010 0.00005 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00017 -0.00014 0.00007 -0.00010 0.00006 -0.00006 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00243 0.00233 0.00203 0.00124 0.00113 0.00104 0.00131 0.00120 0.00111 0.00111 0.00100 0.00091 -0.00043 -0.00047 -0.00047 -0.00047 -0.00051 -0.00052 -0.00047 -0.00051 -0.00052 -0.00051 -0.00047 -0.00048 -0.00047 -0.00043 -0.00045 -0.00047 -0.00043 -0.00044 -0.00038 -0.00045 -0.00043 -0.00035 -0.00041 -0.00039 -0.00032 -0.00039 -0.00036 -0.00002 -0.00002 -0.00003 -0.00004 -0.00005 -0.00005 -0.00001 -0.00001 -0.00002 -0.00023 -0.00011 0.00001 -0.00015 -0.00003 0.00009 -0.00027 -0.00016 -0.00003 -0.00013 -0.00011 -0.00012 -0.00012 -0.00010 -0.00011 -0.00012 -0.00010 -0.00011 0.00003 0.00003 0.00003 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00058 -0.00020 -0.00027 0.00008 0.00001 0.00003 0.00002 0.00003 0.00002 0.00000 0.00001 0.00004 0.00001 0.00003 0.00002 0.00003 -0.00002 0.00002 0.00003 0.00003 0.00003 0.00004 0.00002 0.00002 0.00002 0.00003 0.00002 0.00002 0.00002 -0.00031 -0.00027 -0.00006 0.00004 0.00031 0.00024 -0.00030 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00002 -0.00004 0.00002 0.00004 -0.00001 0.00005 -0.00002 0.00003 0.00000 -0.00003 -0.00003 -0.00026 0.00001 0.00007 0.00011 0.00009 -0.00003 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00039 -0.00003 -0.00010 -0.00011 0.00001 -0.00014 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00144 0.00102 0.00120 -0.00169 -0.00163 -0.00184 -0.00139 -0.00134 -0.00155 -0.00195 -0.00190 -0.00211 -0.00035 -0.00033 -0.00038 -0.00037 -0.00035 -0.00040 -0.00034 -0.00032 -0.00037 -0.00012 -0.00010 -0.00013 -0.00009 -0.00007 -0.00011 -0.00013 -0.00011 -0.00014 0.00017 0.00016 0.00017 0.00018 0.00016 0.00017 0.00016 0.00014 0.00016 0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00005 0.00006 0.00003 0.00061 0.00046 0.00076 0.00069 0.00053 0.00083 0.00060 0.00044 0.00074 -0.00007 -0.00003 -0.00008 -0.00007 -0.00004 -0.00008 -0.00004 -0.00001 -0.00006 0.00002 0.00004 0.00004 0.00000 0.00002 0.00002 0.00002 0.00004 0.00004 3.53101 3.05811 3.05860 3.64083 1.88931 2.92201 2.92030 2.09656 2.09643 2.93188 2.09601 2.09567 2.92054 2.09772 2.09788 2.88618 2.09179 2.09129 2.92149 2.09773 2.09783 2.08127 2.08124 2.91766 2.09614 2.09623 2.09086 2.08903 2.09078 1.91667 1.91454 1.62478 2.08073 1.93492 1.93812 1.88504 1.97034 1.90856 1.90766 1.90834 1.90853 1.85697 1.95349 1.90812 1.90916 1.91428 1.91409 1.86246 1.97394 1.90886 1.90868 1.90678 1.90631 1.85552 1.92601 1.90970 1.91113 1.92112 1.91853 1.87666 1.97599 1.90880 1.90932 1.90573 1.90568 1.85437 1.91983 1.79071 1.79143 1.99976 1.99636 1.94196 1.97054 1.90534 1.90511 1.91243 1.91214 1.85467 1.93725 1.94646 1.93684 1.88123 1.87788 1.88139 -1.18696 1.13171 3.11548 3.07277 -1.07524 0.94117 1.10793 -3.04008 -1.02367 -1.24720 0.88797 2.90439 3.13540 -1.02323 1.01036 1.00681 3.13137 -1.11823 -1.01960 1.10496 3.13855 3.13332 -1.02061 1.00480 -1.02115 1.10810 3.13351 1.00562 3.13487 -1.12290 3.12541 -1.04142 1.01135 1.00440 3.12075 -1.10966 -1.03557 1.08078 3.13356 3.13987 -1.01406 1.01030 1.00945 3.13871 -1.12012 -1.01346 1.11580 3.14015 3.13709 1.13094 -1.14114 1.02754 -0.97860 3.03250 -1.03645 -3.04259 0.96851 3.13869 -1.01285 1.00757 1.00771 3.13936 -1.12340 -1.01289 1.11876 3.13918 1.04431 -3.14090 -1.04302 -1.08335 1.01462 3.11250 -3.11172 -1.01374 1.08414 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000014 0.007344 0.001063 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.173576e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 2 3 4 10 30 6 7 13 14 8 15 16 9 17 18 10 19 20 11 21 22 23 24 12 25 26 27 28 29 1.8682 1.6184 1.6187 1.9266 0.9998 1.5462 1.5453 1.1094 1.1094 1.5515 1.1092 1.109 1.5455 1.11 1.1101 1.5273 1.1069 1.1066 1.546 1.1101 1.1101 1.1013 1.1013 1.5439 1.1092 1.1093 1.1064 1.1055 1.1064 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 4 1 6 6 6 7 7 13 5 5 5 8 8 15 5 5 5 9 9 17 6 6 6 10 10 19 7 7 7 11 11 21 1 1 1 8 8 23 9 9 9 12 12 25 11 11 11 27 27 28 1 1 1 1 1 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 3 4 10 4 10 10 30 7 13 14 13 14 14 8 15 16 15 16 16 9 17 18 17 18 18 10 19 20 19 20 20 11 21 22 21 22 22 8 23 24 23 24 24 12 25 26 25 26 26 27 28 29 28 29 29 109.8346 109.7107 93.0962 119.2148 110.8451 111.0323 108.0222 112.8914 109.3513 109.3008 109.3397 109.351 106.3984 111.9256 109.3283 109.3892 109.679 109.6671 106.7117 113.0961 109.3708 109.358 109.2501 109.2249 106.3153 110.3669 109.4172 109.4955 110.0655 109.9185 107.5264 113.2146 109.3666 109.3958 109.1901 109.1872 106.249 109.9758 102.6021 102.6471 114.5839 114.3822 111.2742 112.9025 109.1685 109.1554 109.5727 109.5573 106.2662 110.9966 111.523 110.9735 107.7866 107.5952 107.7954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 10 2 2 2 3 3 3 4 4 4 7 7 7 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 9 9 9 25 25 25 26 26 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 2 2 2 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 30 30 30 8 23 24 8 23 24 8 23 24 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 11 21 22 11 21 22 11 21 22 1 23 24 1 23 24 1 23 24 12 25 26 12 25 26 12 25 26 27 28 29 27 28 29 27 28 -68.0901 64.7837 178.4349 176.1533 -61.5131 54.0305 63.5593 -174.1071 -58.5634 -71.3475 50.9861 166.5298 179.665 -58.6082 57.911 57.7071 179.4339 -64.0469 -58.3989 63.328 179.8472 179.5331 -58.4709 57.5786 -58.5026 63.4935 179.5429 57.6251 179.6212 -64.3294 179.0632 -59.678 57.9365 57.538 178.7968 -63.5887 -59.3426 61.9162 179.5307 179.9008 -58.1023 57.8864 57.8371 179.834 -64.1773 -58.0701 63.9268 179.9155 179.7067 64.7722 -65.4256 58.8341 -56.1004 173.7018 -59.4187 -174.3532 55.449 179.8373 -58.0304 57.7341 57.7418 179.8742 -64.3614 -58.0318 64.1006 179.865 59.8334 -179.9625 -59.7629 -62.0717 58.1324 178.332 -178.2895 -58.0854 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.14879999999994 AuxInfo=1/0/N:12,11,9,7,5,6,8,10,2,3,4,1/E:(10,11)/CRV:10.1,11.1/rA:30SOO1O1CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s7;s1s8;s9;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.631332 0.000000 1.452206 2.508031 0.000000 1.452331 2.507537 2.533483 0.000000 5.300201 6.473389 5.491111 5.702796 0.000000 4.158145 5.129668 4.576123 4.700321 1.529948 0.000000 6.636665 7.652283 6.902995 7.055508 1.530465 2.524966 0.000000 2.743868 3.961871 3.153194 3.289189 2.562692 1.532583 3.909030 0.000000 7.827091 8.974434 7.950489 8.168297 2.527371 3.885926 1.529737 5.089397 0.000000 1.763324 2.554387 2.623829 2.621641 3.943918 2.585212 5.110077 1.522736 6.432861 0.000000 9.141331 10.174219 9.326300 9.508836 3.886090 5.049702 2.525190 6.401438 1.528541 7.634910 0.000000 10.347055 11.478878 10.436098 10.656185 5.047470 6.366080 3.878351 7.609196 2.520108 8.935211 1.520418 0.000000 5.382821 6.695195 5.644865 5.511493 1.096639 2.160236 2.159871 2.771848 2.766208 4.222573 4.188832 5.178379 0.000000 5.405466 6.638159 5.300629 5.950024 1.096560 2.158639 2.164974 2.824434 2.749955 4.231766 4.166407 5.160989 1.765118 0.000000 4.438153 5.169221 4.730398 5.249722 2.155384 1.096960 2.771804 2.155972 4.176496 2.799225 5.175171 6.549447 3.061781 2.479481 0.000000 4.476751 5.288405 5.184141 4.821649 2.159302 1.097057 2.719125 2.150912 4.157823 2.831600 5.142013 6.524325 2.530743 3.063160 1.760665 0.000000 6.819933 7.749210 7.300537 7.102433 2.162014 2.763228 1.096839 4.175648 2.160951 5.231601 2.763674 4.166204 2.498529 3.069872 3.130989 2.500844 0.000000 6.823513 7.679429 7.028344 7.436448 2.159809 2.741092 1.096899 4.197951 2.159520 5.218905 2.742506 4.165675 3.064748 2.518763 2.533742 3.011723 1.765176 0.000000 2.929702 4.322195 3.471379 2.964582 2.796565 2.153495 4.184861 1.097520 5.212147 2.146657 6.579169 7.693315 2.556551 3.179430 3.056771 2.482030 4.329869 4.717270 0.000000 2.900398 4.224390 2.764930 3.632239 2.752057 2.147646 4.192417 1.097450 5.185775 2.146202 6.572896 7.673828 3.028806 2.566793 2.513637 3.048740 4.703509 4.413714 1.750803 0.000000 7.885338 9.080282 7.806604 8.330022 2.746049 4.162784 2.161474 5.213826 1.096848 6.600372 2.158311 2.759651 3.085404 2.512001 4.341660 4.681705 3.067127 2.515067 5.415787 5.077286 0.000000 7.901389 9.154265 8.074580 8.054361 2.764289 4.187829 2.159239 5.213743 1.096834 6.624490 2.160607 2.741604 2.549595 3.085431 4.720597 4.375673 2.498775 3.064562 5.103646 5.352642 1.764881 0.000000 2.340591 2.755559 3.525478 2.763535 4.291793 2.863984 5.280972 2.166129 6.674866 1.094562 7.773750 9.127073 4.486548 4.813071 3.166453 2.672671 5.172619 5.434295 2.499328 3.062222 7.009157 6.819033 0.000000 2.334250 2.630289 2.851088 3.505751 4.234838 2.828057 5.253198 2.153077 6.622853 1.095113 7.733839 9.077884 4.754042 4.402034 2.598062 3.181346 5.459388 5.131488 3.054211 2.496738 6.717972 6.982588 1.778228 0.000000 9.282008 10.249973 9.630888 9.555268 4.180770 5.173812 2.748810 6.573659 2.162598 7.719593 1.096213 2.145511 4.387460 4.705290 5.369557 5.030515 2.532595 3.054388 6.684156 6.916322 3.066443 2.518148 7.703175 7.873170 0.000000 9.283439 10.203440 9.419037 9.801796 4.179881 5.172557 2.769216 6.588254 2.162612 7.717834 1.096254 2.147180 4.724408 4.356643 5.063043 5.321536 3.117982 2.531791 6.936466 6.716151 2.499241 3.068027 7.893536 7.661019 1.764990 0.000000 10.435935 11.649450 10.567548 10.600829 5.203416 6.582987 4.192659 7.725170 2.782622 9.103324 2.168752 1.094733 5.100682 5.385981 6.935723 6.687536 4.367575 4.720885 7.652891 7.824102 3.128541 2.551298 9.258007 9.371954 2.501161 3.065949 0.000000 11.262579 12.327029 11.392132 11.591158 5.972508 7.201386 4.678370 8.519282 3.470795 9.785862 2.159170 1.094476 6.154802 6.134155 7.310502 7.278972 4.838980 4.829751 8.639252 8.629947 3.759618 3.748029 9.922828 9.880326 2.472859 2.473626 1.771878 0.000000 10.437073 11.608553 10.373314 10.824499 5.202237 6.582141 4.206212 7.737465 2.781545 9.102004 2.168620 1.094706 5.393966 5.081588 6.700372 6.910808 4.733588 4.399607 7.874977 7.646204 2.569595 3.096325 9.418299 9.193852 3.064675 2.504272 1.774828 1.772035 0.000000 2.240157 0.986144 2.684335 3.388419 6.641496 5.280064 7.757043 4.240378 9.095557 2.845714 10.249409 11.572817 7.008435 6.716675 5.116053 5.530618 7.928155 7.649250 4.805327 4.376776 9.136767 9.384869 3.194305 2.522979 10.379031 10.175933 11.831024 12.395059 11.652626 0.000000 3.2641457 0.1746126 0.1731526 -9.91756 -9.90600 -9.89531 -9.88980 -9.88570 -9.88559 -9.87596 -7.95334 -5.97270 -5.97170 -5.96790 -1.12206 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 0.74093 1.22754 0.97480 1.00703 1.17149 0.34163 1.79934 1.79845 1.80102 0.20844 0.20848 0.20682 0.74483 0.72851 0.76688 0.44364 0.38599 0.20136 1.13231 0.85945 0.93695 0.94528 1.22567 1.13559 1.11318 0.49083 0.39960 0.35382 1.13256 0.85903 0.95934 1.01555 1.22509 1.13235 1.04556 0.47576 0.37461 0.34006 1.13259 0.85898 0.96467 1.01919 1.22252 1.20145 0.96836 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-84.8676 13.3133 -10.6164 -3.8736 -12.9346 6.5598 6.3748 13.3133 -10.6164 -3.8736 -131.1242 5.8610 -4.4063 -15.7556 54.1937 -52.5262 -24.4941 11.9466 -1.2686 -17.6737 -8078.0842 -337.0030 -253.6871 121.7570 -256.1894 11.8434 -6.4947 -21.6163 -3.5821 -1334.4987 -1309.0439 -89.0792 -80.4267 -10.1193 50.1397 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.14879999999994 AuxInfo=1/0/N:12,11,9,7,5,6,8,10,2,3,4,1/E:(10,11)/CRV:10.1,11.1/rA:30SOO1O1CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s7;s1s8;s9;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.868220 0.000000 1.618387 2.856784 0.000000 1.618680 2.854859 2.792226 0.000000 5.401849 6.657647 5.756087 5.862159 0.000000 4.253153 5.269865 4.836106 4.892641 1.546246 0.000000 6.774331 7.841445 7.184377 7.265822 1.545345 2.576416 0.000000 2.838108 4.169245 3.400097 3.483170 2.567012 1.551485 3.953606 0.000000 7.978951 9.203768 8.247426 8.363141 2.578825 3.959721 1.545480 5.145797 0.000000 1.926607 2.755154 2.924042 2.927526 3.910542 2.527661 5.104053 1.527286 6.451116 0.000000 9.330729 10.419862 9.653634 9.749220 3.962583 5.157518 2.581111 6.495841 1.545973 7.685127 0.000000 10.553053 11.761374 10.775282 10.896347 5.154006 6.498930 3.959278 7.720939 2.575188 9.010614 1.543947 0.000000 5.483887 6.888654 5.931494 5.635780 1.109434 2.181418 2.180478 2.788091 2.811972 4.205523 4.252885 5.276198 0.000000 5.484771 6.847258 5.518360 6.075666 1.109371 2.180718 2.180577 2.792808 2.805238 4.198312 4.249521 5.268487 1.776648 0.000000 4.554185 5.310084 4.985300 5.485260 2.180915 1.109156 2.809359 2.190049 4.247576 2.751387 5.278164 6.678607 3.095975 2.531096 0.000000 4.559012 5.366625 5.446500 4.999699 2.181558 1.108961 2.804745 2.189751 4.249749 2.765671 5.276375 6.681611 2.537555 3.095858 1.779723 0.000000 6.973254 7.911218 7.611601 7.339237 2.181338 2.809062 1.110049 4.247328 2.179892 5.230079 2.808263 4.248142 2.533113 3.096438 3.142140 2.580233 0.000000 6.968747 7.867530 7.290536 7.678277 2.181238 2.801870 1.110138 4.246109 2.179631 5.217230 2.809728 4.247258 3.096348 2.538767 2.577345 3.122693 1.776791 0.000000 2.998591 4.525387 3.707515 3.092344 2.805288 2.185016 4.243324 1.106938 5.272035 2.172094 6.678205 7.807382 2.568726 3.136683 3.101376 2.531886 4.432015 4.781259 0.000000 3.001748 4.475694 2.990776 3.834969 2.792485 2.185814 4.238699 1.106650 5.257270 2.170000 6.669625 7.791639 3.107349 2.559876 2.544336 3.101623 4.778273 4.439254 1.785438 0.000000 8.036148 9.341552 8.083928 8.516259 2.809528 4.248091 2.181406 5.263200 1.110053 6.629596 2.179549 2.799792 3.140343 2.578683 4.435955 4.784260 3.096186 2.534752 5.458178 5.138520 0.000000 8.038685 9.377604 8.372780 8.210354 2.808317 4.252347 2.181827 5.262892 1.110110 6.638936 2.179555 2.802052 2.584656 3.127093 4.786141 4.449451 2.537250 3.096351 5.153376 5.432261 1.776001 0.000000 2.418811 2.804560 3.768241 2.990644 4.310534 2.873092 5.349004 2.223762 6.753898 1.101341 7.894982 9.268866 4.497112 4.830972 3.194444 2.662984 5.243022 5.523997 2.552834 3.121029 7.097587 6.880831 0.000000 2.419479 2.725195 3.045398 3.761709 4.301036 2.875456 5.346280 2.221332 6.741581 1.101334 7.888332 9.254977 4.828385 4.468637 2.650851 3.222536 5.546378 5.227758 3.120643 2.543542 6.848637 7.094280 1.818262 0.000000 9.473401 10.470227 9.972928 9.800858 4.248680 5.275526 2.808294 6.676058 2.178648 7.767124 1.109217 2.182102 4.440787 4.782114 5.461269 5.158617 2.578406 3.133533 6.796530 7.022272 3.093458 2.532407 7.821365 8.023503 0.000000 9.469291 10.435467 9.730232 10.056671 4.247971 5.269761 2.805785 6.674429 2.178514 7.756777 1.109266 2.181938 4.784488 4.442201 5.154531 5.447180 3.127015 2.577214 7.028818 6.796231 2.534026 3.093405 8.009997 7.804657 1.774855 0.000000 10.639381 11.936971 10.913374 10.821027 5.312770 6.719277 4.283300 7.840124 2.842276 9.185098 2.198209 1.106424 5.200692 5.487678 7.068870 6.846006 4.473059 4.812961 7.769399 7.952257 3.161988 2.616057 9.399356 9.552648 2.548192 3.108393 0.000000 11.491466 12.619452 11.751539 11.860143 6.094411 7.353527 4.778929 8.653395 3.538784 9.880221 2.204120 1.105458 6.265219 6.259146 7.458099 7.459068 4.936200 4.935912 8.776662 8.764351 3.816452 3.818382 10.088971 10.078427 2.530311 2.529800 1.787025 0.000000 10.634705 11.905358 10.689673 11.053652 5.311264 6.713823 4.280848 7.837757 2.841354 9.175355 2.197884 1.106380 5.497890 5.191327 6.832365 7.066471 4.811525 4.467876 7.973636 7.751154 2.612645 3.164474 9.556937 9.367550 3.108259 2.547895 1.785590 1.787089 0.000000 2.376030 0.999770 3.094518 3.067375 7.536143 6.196759 8.772676 5.000922 10.100990 3.669759 11.353380 12.668444 7.710166 7.676252 6.268009 6.313445 8.859566 8.822880 5.257759 5.219072 10.205862 10.236656 3.727304 3.672700 11.418264 11.388288 12.816593 13.547908 12.788765 0.000000 2.7549491 0.1662509 0.1644663 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= 156 156 156 157 157 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 6328 NPrTT= 30686 LenC2= 5295 LenP2D= 16889. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.50D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 155 155 155 155 155 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -937.724631173567 -937.787217745526 -0.062586571960 -938.232606639279 -0.445388893753 -938.292322222969 -0.059715583689 -938.366033536573 -0.073711313604 -938.370127389792 -0.004093853219 -938.371343306254 -0.001215916462 -938.371550524894 -0.000207218640 -938.371555813878 -0.000005288985 -938.371716570080 -0.000160756202 -938.371716645482 -0.000000075402 -938.371716666657 -0.000000021175 -938.371716715012 -0.000000048355 -938.371716725922 -0.000000010910 -938.371716726330 -0.000000000408 -938.371716726378 -0.000000000048 -938.371716726374 0.000000000004 -938.371716726 17 9.365051778127e+02 -3.872353809046e+03 1.164534325081e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884461. IVT= 101266 IEndB= 101266 NGot= 939524096 MDV= 847885616 LenX= 847885616 LenY= 847858279 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.53780982e+00 1.44156274e+00 -7.83660351e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.054323763 0.070878522 -0.003768518 0.065573863 0.068285228 -0.005705914 0.003840028 -0.110669833 -0.136939517 0.033208288 -0.054621849 0.152228300 0.004909979 0.006709350 0.001199411 0.009307317 0.003652670 0.000922476 0.001856775 -0.010000099 -0.001274946 -0.001236198 -0.013861406 0.000270370 0.000306741 0.010535270 0.000233651 -0.053592560 0.031330445 -0.001213787 -0.000649850 -0.005615105 0.000429604 -0.006572653 0.001703399 -0.000198053 0.000053851 -0.005417059 0.005758248 -0.000406666 -0.005236427 -0.005741725 -0.001169419 0.005532706 -0.006614812 -0.002006946 0.005819017 0.005783337 -0.000210408 0.004877486 0.005897358 -0.000391184 0.005443489 -0.005787503 -0.000168330 -0.003590277 0.006522990 0.000609860 -0.005015274 -0.005703034 0.000125336 -0.005160920 -0.005864657 -0.000296754 -0.005278594 0.005765112 0.003716096 0.003090806 0.004171984 0.001108211 0.003690025 -0.005297521 0.001247665 0.005773100 0.005584704 0.001226612 0.005598214 -0.005636017 -0.000727854 -0.004830775 0.005357565 -0.008040870 0.001635081 -0.000062392 -0.000773863 -0.005030491 -0.005276690 0.003476697 -0.000226696 -0.005040026 0.152228300 0.029968010 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -938.453962768293 -938.454018263852 -0.000055495558 -938.454014303869 0.000003959982 -938.454018938076 -0.000004634207 -938.454234121567 -0.000215183491 -938.454232163298 0.000001958269 -938.454234277112 -0.000002113814 -938.454234293267 -0.000000016155 -938.454234338072 -0.000000044805 -938.454234341738 -0.000000003666 -938.454234341945 -0.000000000207 -938.454234341962 -0.000000000017 -938.454234342 12 9.346802381361e+02 -3.797748856515e+03 1.128941749499e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884461. IVT= 101266 IEndB= 101266 NGot= 939524096 MDV= 847885616 LenX= 847885616 LenY= 847858279 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= 13530 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 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 -88.314383 -18.804832 -18.784753 -18.784680 -9.970840 -9.929002 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495.221137 9.346802381361D+02 PT3480.500S 2017-05-15T14:19:26.000+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 S O O O 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 1.242824 -0.592662 -0.559910 -0.533231 -0.393948 -0.370059 -0.386105 -0.343005 -0.366461 -0.693856 -0.370168 -0.701642 0.205930 0.207184 0.197410 0.203604 0.202230 0.197867 0.238110 0.237766 0.197674 0.197713 0.288315 0.252719 0.201570 0.201525 0.212735 0.218648 0.212231 0.394994 0.00000 -9.92900 -9.91640 -9.90351 -9.89720 -9.89290 -9.89268 -9.88283 -7.90528 -5.92492 -5.92430 -5.92193 -1.00102 -0.92043 -0.89834 -0.76758 -0.73283 -0.70435 -0.66665 -0.62451 -0.58190 -0.55397 -0.53120 -0.51770 -0.48126 -0.46519 -0.45247 -0.43329 -0.41455 -0.39975 -0.39767 -0.38638 -0.37211 -0.36799 -0.36427 -0.34061 -0.33488 -0.33211 -0.31013 -0.30650 -0.29140 -0.28797 -0.28700 -0.27969 -0.27846 -0.27621 -0.25808 -0.25693 -0.24661 -0.12350 -0.06540 -0.01350 0.01554 0.04346 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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 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 -88.31438 -18.80483 -18.78475 -18.78468 -9.97084 -9.92900 -9.91640 -9.90351 -9.89720 -9.89290 -9.89268 -9.88283 -7.90528 -5.92492 -5.92430 -5.92193 -1.00102 -0.92043 -0.89834 -0.76758 -0.73283 -0.70435 -0.66665 -0.62451 -0.58190 -0.55397 -0.53120 -0.51770 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H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74111 1.22728 0.97848 1.00498 1.17168 0.53597 1.79779 1.79532 1.79615 0.21016 0.20961 0.20793 0.69547 0.67222 0.70196 0.54897 0.42107 0.25056 1.13263 0.85924 0.96192 0.95941 0.99985 1.01639 1.32730 0.29569 0.44167 0.58115 1.13289 0.85887 0.98321 1.01704 1.20442 1.08786 0.96097 0.50346 0.41390 0.35565 1.13289 0.85887 0.98322 1.01649 1.19730 1.17247 0.88350 0.49966 0.45777 0.31540 1.17431 0.81422 0.72392 0.62322 0.85366 0.87804 0.92086 0.04687 0.13550 0.20864 1.17431 0.81422 0.72444 0.62776 0.84244 0.88271 0.92406 0.04289 0.13601 0.20567 1.17431 0.81422 0.72390 0.61985 0.85712 0.87886 0.91626 0.04695 0.14175 0.19894 1.17426 0.81424 0.72226 0.63082 0.83414 0.88836 0.94854 0.02218 0.11641 0.17663 1.17432 0.81424 0.72487 0.61319 0.85735 0.87697 0.91574 0.03943 0.13753 0.19968 1.17443 0.81398 0.73385 0.77790 0.76243 0.87054 0.98098 0.06585 0.13288 0.29454 1.17431 0.81428 0.72445 0.60770 0.85241 0.87964 0.91711 0.05020 0.13939 0.19672 1.17426 0.81436 0.72489 0.68486 0.88623 0.89651 0.91673 0.17245 0.19251 0.23178 0.51322 0.28573 0.51324 0.28566 0.51299 0.28268 0.51312 0.28128 0.51347 0.29404 0.51344 0.29456 0.50946 0.25501 0.50915 0.25278 0.51338 0.29626 0.51336 0.29617 0.50416 0.20467 0.50397 0.20417 0.51412 0.29025 0.51410 0.29047 0.51083 0.27859 0.51126 0.27173 0.51085 0.27860 0.47423 0.14598 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 S O O O 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 1.033307 -0.575231 -0.518264 -0.517564 -0.379247 -0.374532 -0.372165 -0.327847 -0.353318 -0.607391 -0.356225 -0.694569 0.201049 0.201109 0.204334 0.205600 0.192494 0.191999 0.235530 0.238068 0.190366 0.190471 0.291164 0.291864 0.195633 0.195434 0.210584 0.217009 0.210551 0.379787 0.00000 -1.28217447e+00 1.00775164e+00 -5.80175692e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2590 2.5614 -0.1475 4.1477 -89.6597 -88.3240 -88.6526 9.5767 -1.0996 -0.4125 -0.7809 0.5548 0.2262 9.5767 -1.0996 -0.4125 -0.0976 -3.5803 13.5048 -33.9819 45.1541 -4.8928 -42.6468 6.6916 7.2635 -1.5343 -7236.0717 -391.6153 -285.0061 158.8088 -0.1138 -37.9658 3.7377 67.7930 0.1633 -1483.3067 -1469.3735 -107.4297 -3.4530 34.3500 23.2186 0 -938.4542343 9.424E-9 2.413E-5 -0.580587,0.4124457,0.1681413,7.1200452,-0.8175533,-0.3066955 C01[X(C8H18O3S1)] -1.2821745 1.0077516 -0.0580176 @ -0.000040622 -0.000154050 -0.000000515 0.000038817 0.000045038 0.000008325 0.000025431 0.000066288 0.000073132 0.000010839 0.000041419 -0.000080614 0.000002649 0.000010391 0.000000651 0.000022156 0.000007729 -0.000003119 0.000002280 -0.000013221 -0.000000408 -0.000011663 -0.000007879 0.000014974 -0.000000924 0.000012127 -0.000005262 -0.000025409 0.000003737 -0.000005456 -0.000001709 -0.000008495 0.000001172 -0.000005076 0.000001051 -0.000006342 0.000001335 -0.000011953 0.000001327 -0.000000822 -0.000001033 -0.000010032 -0.000002874 0.000006199 0.000002316 -0.000006341 0.000005200 0.000013057 -0.000000494 0.000000778 0.000010091 -0.000002839 0.000008930 -0.000000492 -0.000005717 -0.000004255 -0.000007095 0.000000983 -0.000005669 -0.000005200 0.000001599 -0.000002542 -0.000012058 0.000001029 -0.000010624 -0.000000254 -0.000009826 0.000001473 0.000015517 0.000008586 0.000016548 0.000008510 0.000000605 0.000000284 0.000006875 0.000000391 0.000008936 -0.000002639 -0.000000236 -0.000010082 -0.000002595 -0.000005989 0.000000060 -0.000002943 0.000001769 -0.000001567 -0.000013341 0.000002075 -0.000004818 0.000002419 176.14879999999994 AuxInfo=1/0/N:12,11,9,7,5,6,8,10,2,3,4,1/E:(10,11)/CRV:10.1,11.1/rA:30SOO1O1CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s7;s1s8;s9;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000049939 EM64L-G09RevD.01 15-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C8H18O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.14879999999994 0 1 AuxInfo=1/0/N:12,11,9,7,5,6,8,10,2,3,4,1/E:(10,11)/CRV:10.1,11.1/rA:30SOO1O1CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s7;s1s8;s9;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15994.inp" -scrdir="/scratch/" chk=000049939-Freq.chk nprocshared=8 mem=31GB #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 000049939 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 32 16 16 16 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 31.9720718 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000152 0.000031 0.078458 0.022044 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.124094e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 795.6726568019 164 372 164 53 53 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 30 30 30 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 0 176.14879999999994 AuxInfo=1/0/N:12,11,9,7,5,6,8,10,2,3,4,1/E:(10,11)/CRV:10.1,11.1/rA:30SOO1O1CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s7;s1s8;s9;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.868220 0.000000 1.618387 2.856784 0.000000 1.618680 2.854858 2.792227 0.000000 5.401849 6.657646 5.756086 5.862159 0.000000 4.253153 5.269865 4.836106 4.892641 1.546246 0.000000 6.774331 7.841445 7.184377 7.265822 1.545345 2.576416 0.000000 2.838108 4.169245 3.400097 3.483170 2.567011 1.551484 3.953606 0.000000 7.978951 9.203767 8.247426 8.363141 2.578825 3.959721 1.545480 5.145797 0.000000 1.926607 2.755154 2.924042 2.927526 3.910542 2.527661 5.104053 1.527287 6.451117 0.000000 9.330729 10.419862 9.653634 9.749220 3.962584 5.157518 2.581111 6.495842 1.545973 7.685127 0.000000 10.553053 11.761374 10.775282 10.896347 5.154006 6.498930 3.959278 7.720939 2.575188 9.010615 1.543947 0.000000 5.483886 6.888653 5.931493 5.635780 1.109434 2.181418 2.180478 2.788090 2.811972 4.205523 4.252886 5.276199 0.000000 5.484770 6.847257 5.518359 6.075665 1.109371 2.180717 2.180578 2.792807 2.805239 4.198311 4.249522 5.268488 1.776648 0.000000 4.554185 5.310084 4.985300 5.485260 2.180915 1.109156 2.809359 2.190049 4.247577 2.751387 5.278164 6.678608 3.095975 2.531096 0.000000 4.559012 5.366625 5.446499 4.999698 2.181558 1.108962 2.804746 2.189750 4.249749 2.765671 5.276375 6.681611 2.537556 3.095858 1.779723 0.000000 6.973253 7.911217 7.611601 7.339237 2.181339 2.809062 1.110050 4.247327 2.179893 5.230079 2.808263 4.248143 2.533114 3.096439 3.142140 2.580233 0.000000 6.968747 7.867530 7.290535 7.678277 2.181238 2.801870 1.110138 4.246108 2.179631 5.217230 2.809728 4.247258 3.096348 2.538767 2.577345 3.122693 1.776791 0.000000 2.998590 4.525386 3.707515 3.092344 2.805288 2.185016 4.243324 1.106938 5.272036 2.172094 6.678205 7.807382 2.568726 3.136683 3.101376 2.531885 4.432015 4.781259 0.000000 3.001748 4.475694 2.990775 3.834969 2.792485 2.185814 4.238699 1.106650 5.257270 2.170000 6.669625 7.791639 3.107348 2.559876 2.544336 3.101623 4.778273 4.439254 1.785438 0.000000 8.036147 9.341552 8.083927 8.516259 2.809528 4.248090 2.181405 5.263199 1.110053 6.629595 2.179550 2.799793 3.140343 2.578683 4.435955 4.784260 3.096186 2.534751 5.458178 5.138520 0.000000 8.038684 9.377603 8.372779 8.210354 2.808317 4.252346 2.181826 5.262891 1.110111 6.638936 2.179556 2.802053 2.584656 3.127093 4.786141 4.449451 2.537251 3.096351 5.153376 5.432260 1.776001 0.000000 2.418811 2.804559 3.768240 2.990644 4.310534 2.873093 5.349005 2.223762 6.753898 1.101340 7.894983 9.268867 4.497112 4.830971 3.194444 2.662983 5.243022 5.523997 2.552834 3.121029 7.097586 6.880831 0.000000 2.419480 2.725195 3.045398 3.761708 4.301036 2.875456 5.346280 2.221332 6.741580 1.101334 7.888332 9.254977 4.828384 4.468637 2.650850 3.222535 5.546377 5.227757 3.120643 2.543543 6.848636 7.094279 1.818261 0.000000 9.473401 10.470227 9.972928 9.800858 4.248680 5.275526 2.808294 6.676058 2.178648 7.767124 1.109216 2.182101 4.440787 4.782114 5.461270 5.158617 2.578406 3.133533 6.796530 7.022271 3.093458 2.532407 7.821365 8.023502 0.000000 9.469290 10.435467 9.730231 10.056671 4.247972 5.269761 2.805785 6.674429 2.178514 7.756777 1.109266 2.181939 4.784489 4.442202 5.154531 5.447180 3.127015 2.577214 7.028818 6.796231 2.534026 3.093406 8.009997 7.804656 1.774855 0.000000 10.639381 11.936971 10.913374 10.821028 5.312770 6.719276 4.283300 7.840124 2.842277 9.185098 2.198209 1.106423 5.200693 5.487679 7.068871 6.846007 4.473059 4.812961 7.769399 7.952257 3.161989 2.616058 9.399356 9.552648 2.548192 3.108393 0.000000 11.491465 12.619451 11.751538 11.860142 6.094411 7.353526 4.778928 8.653394 3.538783 9.880221 2.204120 1.105457 6.265219 6.259146 7.458099 7.459068 4.936200 4.935912 8.776662 8.764350 3.816451 3.818382 10.088970 10.078426 2.530310 2.529800 1.787025 0.000000 10.634705 11.905357 10.689673 11.053652 5.311264 6.713822 4.280848 7.837757 2.841354 9.175356 2.197885 1.106380 5.497891 5.191328 6.832365 7.066471 4.811526 4.467877 7.973636 7.751154 2.612645 3.164475 9.556937 9.367550 3.108258 2.547896 1.785590 1.787089 0.000000 2.376031 0.999770 3.094518 3.067375 7.536142 6.196759 8.772676 5.000922 10.100990 3.669758 11.353380 12.668444 7.710166 7.676252 6.268009 6.313444 8.859566 8.822880 5.257759 5.219073 10.205862 10.236656 3.727304 3.672700 11.418264 11.388288 12.816594 13.547908 12.788765 0.000000 C8H18O3S 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 0 176.14879999999994 AuxInfo=1/0/N:12,11,9,7,5,6,8,10,2,3,4,1/E:(10,11)/CRV:10.1,11.1/rA:30SOO1O1CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s7;s1s8;s9;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.7549495 0.1662509 0.1644663 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= 6328 NPrTT= 30686 LenC2= 5295 LenP2D= 16889. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.50D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 155 155 155 155 155 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -937.771672543453 -937.996155038721 -0.224482495268 -937.845024516715 0.151130522006 -937.309829701451 0.535194815264 -937.310051800454 -0.000222099003 -935.862774290999 1.447277509455 -937.337501120283 -1.474726829284 -934.701139890630 2.636361229653 -938.263474896586 -3.562335005956 -938.378837590357 -0.115362693771 -938.442207899332 -0.063370308975 -938.445406408621 -0.003198509289 -938.453564548292 -0.008158139671 -938.454183663177 -0.000619114885 -938.454224757603 -0.000041094426 -938.454233508289 -0.000008750686 -938.454233549046 -0.000000040757 -938.454233560744 -0.000000011698 -938.454233561184 -0.000000000440 -938.454233561201 -0.000000000017 -938.454233561199 0.000000000002 -938.454233561 21 9.346802648215e+02 -3.797749011702e+03 1.128941856517e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93885065. IVT= 101870 IEndB= 101870 NGot= 4160749568 MDV= 4069110484 LenX= 4069110484 LenY= 4069083147 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= 13530 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 4160749100 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93792045. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.33D-15 1.08D-09 XBig12= 2.08D+02 7.34D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.33D-15 1.08D-09 XBig12= 2.62D+02 4.23D+00. 90 vectors produced by pass 2 Test12= 6.33D-15 1.08D-09 XBig12= 8.09D-01 2.04D-01. 89 vectors produced by pass 3 Test12= 6.33D-15 1.08D-09 XBig12= 4.48D-04 4.17D-03. 43 vectors produced by pass 4 Test12= 6.33D-15 1.08D-09 XBig12= 2.52D-08 1.85D-05. 5 vectors produced by pass 5 Test12= 6.33D-15 1.08D-09 XBig12= 1.41D-12 2.14D-07. 2 vectors produced by pass 6 Test12= 6.33D-15 1.08D-09 XBig12= 3.08D-16 4.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 409 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.322 1.595 108.941 0.137 -0.055 104.697 215.077 7.243 231.965 1.958 0.696 250.812 (Enter /mnt/data/applications/G09/g09/l716.exe) PT747S 2017-05-15T14:21:06.000+02:00 -88.31438 -18.80483 -18.78475 -18.78468 -9.97084 -9.92900 -9.91640 -9.90352 -9.89720 -9.89290 -9.89268 -9.88283 -7.90527 -5.92492 -5.92430 -5.92193 -1.00102 -0.92043 -0.89834 -0.76758 -0.73283 -0.70435 -0.66665 -0.62451 -0.58190 -0.55397 -0.53120 -0.51770 -0.48126 -0.46519 -0.45247 -0.43329 -0.41455 -0.39975 -0.39767 -0.38638 -0.37211 -0.36799 -0.36427 -0.34061 -0.33488 -0.33211 -0.31013 -0.30650 -0.29140 -0.28797 -0.28699 -0.27969 -0.27846 -0.27621 -0.25808 -0.25692 -0.24661 -0.12350 -0.06539 -0.01350 0.01555 0.04346 0.06729 0.07537 0.08127 0.08886 0.10452 0.11128 0.11984 0.13851 0.14252 0.14484 0.14819 0.15326 0.16495 0.16620 0.17607 0.18492 0.18586 0.18788 0.19648 0.20230 0.21304 0.22693 0.23254 0.23942 0.25037 0.26718 0.27626 0.28683 0.29158 0.29519 0.29977 0.30275 0.33501 0.33686 0.35295 0.36032 0.39481 0.40238 0.40700 0.41255 0.43683 0.45793 0.45897 0.48494 0.49057 0.49460 0.51030 0.52320 0.54418 0.55907 0.59129 0.60287 0.61481 0.67982 0.69859 0.71446 0.74003 0.75211 0.77663 0.80680 0.83468 0.84212 0.85690 0.89291 0.92027 0.95092 0.95668 0.96911 0.97297 0.99947 1.00325 1.02302 1.03936 1.08029 1.08862 1.08939 1.10050 1.11972 1.14731 1.15087 1.15609 1.17292 1.19731 1.25763 1.26215 1.33246 1.36302 1.40205 1.50547 1.58343 5.04770 5.05133 5.06067 7.23590 22.46297 22.52449 22.56444 22.59880 22.62742 22.64897 22.66604 22.67668 41.35791 41.39701 41.43688 191.45360 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 S O O O 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 1.033345 -0.575240 -0.518274 -0.517573 -0.379253 -0.374545 -0.372172 -0.327881 -0.353321 -0.607392 -0.356227 -0.694570 0.201054 0.201112 0.204340 0.205607 0.192498 0.192003 0.235540 0.238072 0.190368 0.190474 0.291172 0.291864 0.195635 0.195434 0.210584 0.217010 0.210551 0.379787 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O O O C C C C C C C C 1.033345 -0.195453 -0.518274 -0.517573 0.022913 0.035402 0.012328 0.145730 0.027521 -0.024357 0.034842 -0.056425 0.00000 -1.27214800e+00 1.02168868e+00 -2.65766078e-02 1.68322036e+02 1.59503165e+00 1.08940845e+02 1.37350486e-01 -5.49830466e-02 1.04696797e+02 -0.0006 0.0012 0.0014 2.2211 6.1241 11.2826 21.9856 42.1765 45.4194 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.1248 42.0090 43.7003 53.5493 88.5449 101.8697 105.3012 139.8137 150.4763 157.3176 175.3459 183.8713 228.3816 237.4879 281.5355 294.4260 299.5947 339.0183 387.6995 435.3584 470.3300 554.6717 601.8618 725.1326 734.3137 758.6674 790.5562 843.9870 852.2387 888.8280 921.2829 957.5728 987.3064 1010.8451 1012.9531 1027.0455 1043.8086 1070.0394 1073.6902 1080.0809 1096.4792 1120.1147 1185.8515 1218.2702 1219.7497 1250.0885 1257.4125 1284.5327 1284.9099 1286.7229 1298.5700 1303.8838 1321.1470 1344.4792 1353.7355 1356.5984 1391.2957 1414.2147 1463.6847 1464.3561 1468.9830 1473.7854 1477.4817 1480.4882 1487.0815 1490.6306 2953.9123 2957.2621 2963.2771 2968.6084 2973.0062 2973.7054 2989.8847 2997.3284 3000.9480 3012.5503 3028.7820 3043.2029 3055.5894 3064.1813 3070.2383 3072.8199 3147.3669 3501.9303 5.5575 3.6017 2.7800 2.3306 1.8386 4.7471 2.3148 1.8752 2.1111 5.4343 1.6616 4.3566 1.1321 2.0339 4.0434 4.6030 4.8346 7.5436 4.9623 3.5680 3.3166 12.7423 5.3474 1.0627 1.0841 1.1063 1.1880 11.7635 1.2722 1.8974 1.6045 2.2957 4.5692 1.2844 3.2167 1.6095 2.2992 2.4168 2.5748 2.2338 1.2753 2.6447 1.7815 1.2798 1.4057 1.2461 1.2848 1.0623 1.2422 1.1616 1.0784 1.1091 1.3352 1.4052 1.5274 1.6419 1.2169 1.1051 1.0703 1.0730 1.0688 1.0751 1.0421 1.0787 1.0899 1.0976 1.0589 1.0589 1.0590 1.0592 1.0587 1.0364 1.0973 1.0588 1.0996 1.1023 1.1044 1.1048 1.0560 1.1049 1.1007 1.0993 1.1107 1.0665 0.0013 0.0037 0.0031 0.0039 0.0085 0.0290 0.0151 0.0216 0.0282 0.0792 0.0301 0.0868 0.0348 0.0676 0.1888 0.2351 0.2557 0.5108 0.4395 0.3984 0.4323 2.3098 1.1413 0.3292 0.3444 0.3752 0.4375 4.9370 0.5444 0.8832 0.8024 1.2403 2.6242 0.7732 1.9446 1.0003 1.4759 1.6304 1.7489 1.5354 0.9034 1.9551 1.4760 1.1191 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