Gaussian 09 GINC-KIMIK2066 CBGUSER 000095279 EM64L-G09RevD.01 20-Jun-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 240.2125999999999 0 1 AuxInfo=1/0/N:12,13,14,15,10,11,8,9,4,5,6,7,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(14,15)/CRV:9.1,10.1,11.1,12.1/rA:29SSOO1O1O1O1CCCCCCCCHHHHHHHHHHHHHH/rB:;;s1;s1;s2;s2;s3;s3;s1s8;s2s9;s8;s9;s1s12;s2s13;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24802.inp" -scrdir="/scratch/" chk=000095279.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000095279 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 32 32 16 16 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 2 2 2 3 3 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 4 5 10 14 6 7 11 15 8 9 10 12 16 11 13 17 18 19 20 21 14 22 23 15 24 25 26 27 28 29 1.4481 1.4483 1.7911 1.7853 1.4482 1.4483 1.7909 1.7854 1.4239 1.4239 1.527 1.5286 1.0968 1.527 1.5287 1.0969 1.0922 1.0939 1.0922 1.094 1.526 1.0946 1.0965 1.526 1.0947 1.0965 1.0918 1.094 1.0919 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 10 6 6 6 7 7 11 8 3 3 3 10 10 12 3 3 3 11 11 13 1 1 1 8 8 18 2 2 2 9 9 20 8 8 8 14 14 22 9 9 9 15 15 24 1 1 1 12 12 26 2 2 2 13 13 28 1 1 1 1 1 1 2 2 2 2 2 2 3 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 5 10 14 10 14 14 7 11 15 11 15 15 9 10 12 16 12 16 16 11 13 17 13 17 17 8 18 19 18 19 19 9 20 21 20 21 21 14 22 23 22 23 23 15 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 122.2853 108.8686 108.5849 108.6224 108.7357 96.7269 122.2769 108.8742 108.5873 108.6231 108.7356 96.7294 111.4323 110.056 109.3526 110.56 106.6454 110.9609 109.1723 110.0539 109.3556 110.5598 106.642 110.9589 109.177 105.498 108.6024 107.0888 113.7809 110.9263 110.5778 105.5007 108.6067 107.0925 113.7814 110.9227 110.571 106.6013 112.1582 109.679 110.3372 109.5844 108.456 106.5996 112.1524 109.6747 110.337 109.5891 108.4634 105.2334 109.8523 107.9093 112.5062 111.1761 109.9644 105.2315 109.8441 107.9098 112.5073 111.1817 109.9667 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 5 14 14 14 4 4 4 5 5 5 10 10 10 6 6 6 7 7 7 15 15 15 6 6 6 7 7 7 11 11 11 9 9 9 8 8 8 3 3 3 12 12 12 16 16 16 3 3 3 10 10 10 16 16 16 3 3 3 13 13 13 17 17 17 3 3 3 11 11 11 17 17 17 8 8 8 22 22 22 23 23 23 9 9 9 24 24 24 25 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 8 8 8 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 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 8 18 19 8 18 19 8 18 19 12 26 27 12 26 27 12 26 27 9 20 21 9 20 21 9 20 21 13 28 29 13 28 29 13 28 29 10 12 16 11 13 17 1 18 19 1 18 19 1 18 19 14 22 23 14 22 23 14 22 23 2 20 21 2 20 21 2 20 21 15 24 25 15 24 25 15 24 25 1 26 27 1 26 27 1 26 27 2 28 29 2 28 29 2 28 29 100.6332 -21.7007 -141.1371 -124.0651 113.601 -5.8354 -11.6667 -134.0006 106.563 -127.1958 111.4645 -8.4149 97.6425 -23.6972 -143.5766 -14.6627 -136.0024 104.1182 100.6359 -21.7025 -141.1353 -124.0685 113.593 -5.8397 -11.669 -134.0075 106.5597 -127.2045 111.46 -8.4178 97.6433 -23.6923 -143.57 -14.6637 -135.9993 104.123 -91.4739 151.6909 31.4595 -91.4772 151.6911 31.4521 -83.6181 35.3248 160.7552 34.8945 153.8374 -80.7322 153.6842 -87.3729 38.0575 71.7157 -49.1479 -169.7231 -47.2561 -168.1198 71.305 -167.2068 71.9295 -48.6457 -83.6171 35.3332 160.7521 34.896 153.8463 -80.7348 153.6882 -87.3615 38.0574 71.7117 -49.147 -169.7248 -47.2574 -168.1162 71.306 -167.2063 71.9349 -48.6429 37.0904 156.6819 -79.4791 159.1122 -81.2963 42.5426 -81.5326 38.0589 161.8978 37.0907 156.6717 -79.4812 159.1041 -81.3149 42.5322 -81.5288 38.0522 161.8993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 8001 NPrTT= 39136 LenC2= 7210 LenP2D= 23289. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.56D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00527 0.00570 0.00633 0.01064 0.01375 0.02299 0.02339 0.02411 0.02563 0.04281 0.04385 0.04535 0.04683 0.04700 0.04898 0.04899 0.04954 0.05296 0.05348 0.05392 0.05450 0.06211 0.06394 0.06832 0.06927 0.07173 0.07273 0.07389 0.07432 0.07461 0.07654 0.07688 0.07823 0.07905 0.07919 0.09175 0.09527 0.09787 0.09998 0.10329 0.10375 0.11930 0.12422 0.14032 0.14315 0.15334 0.18052 0.18408 0.20698 0.21117 0.24792 0.26290 0.26617 0.26681 0.28482 0.28841 0.28916 0.29224 0.29601 0.30774 0.34031 0.34063 0.34067 0.34178 0.34280 0.34314 0.34359 0.34362 0.34368 0.34486 0.34555 0.34592 0.34599 0.34627 0.41811 0.41871 0.44429 0.93953 0.96697 0.96778 RFO step: Lambda=-4.91564262D-08. 1 2 0.00136371 0.00000080 0.00000058 0.00000034 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 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 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 3.08971 3.09125 3.71118 3.71809 3.08971 3.09125 3.71119 3.71809 2.78063 2.78063 2.89193 2.93469 2.09599 2.89193 2.93469 2.09599 2.07599 2.07910 2.07599 2.07910 2.89534 2.08494 2.08730 2.89534 2.08494 2.08730 2.07521 2.07497 2.07521 2.07497 2.11405 1.91475 1.93966 1.89504 1.91281 1.62414 2.11405 1.91475 1.93966 1.89504 1.91281 1.62414 2.04856 1.92993 1.82031 1.94270 1.90601 1.93591 1.92555 1.92992 1.82031 1.94270 1.90601 1.93591 1.92555 1.80059 1.83242 1.83187 2.02024 1.98971 1.96209 1.80059 1.83242 1.83187 2.02024 1.98971 1.96209 1.89665 1.89358 1.90762 1.93057 1.93637 1.89847 1.89665 1.89358 1.90762 1.93057 1.93637 1.89847 1.81570 1.82219 1.81442 2.01782 1.98782 1.97592 1.81570 1.82219 1.81442 2.01782 1.98781 1.97592 1.71423 -0.40875 -2.48044 -2.22324 1.93696 -0.13473 -0.27099 -2.39397 1.81753 -2.16693 1.99365 -0.08139 1.73313 -0.38948 -2.46451 -0.20344 -2.32605 1.88211 1.71423 -0.40875 -2.48044 -2.22324 1.93696 -0.13473 -0.27099 -2.39397 1.81753 -2.16694 1.99364 -0.08139 1.73312 -0.38948 -2.46451 -0.20344 -2.32605 1.88210 -1.32879 2.90753 0.83134 -1.32880 2.90753 0.83133 -1.30171 0.68910 3.00534 0.69164 2.68244 -1.28450 2.81745 -1.47494 0.84131 1.14342 -0.95662 -3.02432 -0.91989 -3.01993 1.19556 -3.05195 1.13120 -0.93650 -1.30171 0.68910 3.00534 0.69164 2.68244 -1.28450 2.81745 -1.47494 0.84131 1.14341 -0.95663 -3.02432 -0.91989 -3.01993 1.19556 -3.05195 1.13120 -0.93650 0.63496 2.62181 -1.32851 2.71192 -1.58441 0.74845 -1.46276 0.52410 2.85696 0.63496 2.62181 -1.32851 2.71193 -1.58441 0.74846 -1.46275 0.52410 2.85697 0.00007 -0.00006 -0.00003 0.00001 0.00007 -0.00006 -0.00003 0.00001 0.00003 0.00003 0.00001 0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00005 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 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 0.00000 0.00001 0.00001 0.00001 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 0.00001 0.00002 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 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 0.00000 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 0.00015 0.00003 -0.00012 0.00000 0.00015 0.00003 -0.00012 0.00000 0.00010 0.00010 -0.00004 0.00012 -0.00001 -0.00004 0.00012 -0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00003 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-0.00023 -0.00032 -0.00022 -0.00035 -0.00026 -0.00018 -0.00032 -0.00022 -0.00029 -0.00042 -0.00032 -0.00003 -0.00010 -0.00019 -0.00012 -0.00019 -0.00028 -0.00016 -0.00023 -0.00032 -0.00022 -0.00035 -0.00026 -0.00018 -0.00032 -0.00022 -0.00029 -0.00042 -0.00032 0.00030 0.00027 0.00036 0.00036 0.00033 0.00042 0.00034 0.00031 0.00039 0.00030 0.00027 0.00036 0.00036 0.00033 0.00042 0.00034 0.00031 0.00039 0.00002 -0.00008 -0.00012 -0.00001 0.00002 -0.00008 -0.00012 -0.00001 -0.00001 -0.00001 0.00005 -0.00004 -0.00001 0.00005 -0.00004 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00005 0.00002 -0.00001 -0.00005 -0.00001 -0.00001 0.00005 0.00002 -0.00001 -0.00005 0.00008 0.00006 -0.00006 0.00002 -0.00005 0.00010 -0.00007 0.00006 -0.00006 0.00002 -0.00005 0.00010 -0.00007 0.00007 0.00004 0.00001 0.00005 -0.00006 -0.00010 0.00007 0.00004 0.00001 0.00005 -0.00006 -0.00010 -0.00004 0.00006 -0.00006 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-0.00044 -0.00042 -0.00051 -0.00033 -0.00031 -0.00040 0.00096 0.00109 0.00135 0.00097 0.00109 0.00135 0.00007 0.00013 -0.00012 -0.00009 -0.00004 -0.00028 -0.00018 -0.00013 -0.00037 -0.00020 -0.00037 -0.00027 -0.00017 -0.00034 -0.00024 -0.00032 -0.00050 -0.00039 0.00008 0.00013 -0.00012 -0.00009 -0.00003 -0.00028 -0.00018 -0.00013 -0.00037 -0.00020 -0.00037 -0.00027 -0.00017 -0.00034 -0.00024 -0.00032 -0.00050 -0.00039 0.00033 0.00030 0.00031 0.00045 0.00043 0.00043 0.00046 0.00043 0.00044 0.00033 0.00030 0.00031 0.00045 0.00042 0.00043 0.00046 0.00043 0.00044 3.08988 3.09120 3.71095 3.71809 3.08988 3.09120 3.71095 3.71809 2.78072 2.78072 2.89194 2.93476 2.09597 2.89194 2.93476 2.09597 2.07599 2.07909 2.07599 2.07909 2.89534 2.08494 2.08733 2.89534 2.08494 2.08733 2.07521 2.07496 2.07521 2.07496 2.11426 1.91470 1.93964 1.89494 1.91268 1.62420 2.11426 1.91470 1.93964 1.89494 1.91268 1.62420 2.04886 1.92999 1.82018 1.94273 1.90595 1.93616 1.92538 1.92999 1.82018 1.94273 1.90594 1.93616 1.92538 1.80063 1.83247 1.83201 2.02017 1.98971 1.96198 1.80063 1.83247 1.83201 2.02017 1.98971 1.96198 1.89659 1.89364 1.90754 1.93072 1.93638 1.89840 1.89659 1.89364 1.90754 1.93072 1.93638 1.89840 1.81558 1.82222 1.81451 2.01785 1.98776 1.97595 1.81558 1.82222 1.81451 2.01785 1.98776 1.97595 1.71444 -0.40851 -2.48015 -2.22288 1.93736 -0.13429 -0.27077 -2.39371 1.81783 -2.16722 1.99337 -0.08175 1.73269 -0.38990 -2.46502 -0.20377 -2.32636 1.88171 1.71444 -0.40850 -2.48015 -2.22288 1.93736 -0.13429 -0.27077 -2.39371 1.81783 -2.16723 1.99337 -0.08175 1.73269 -0.38991 -2.46503 -0.20377 -2.32636 1.88171 -1.32783 2.90862 0.83268 -1.32782 2.90862 0.83269 -1.30163 0.68922 3.00522 0.69155 2.68241 -1.28478 2.81726 -1.47507 0.84093 1.14322 -0.95700 -3.02459 -0.92006 -3.02027 1.19532 -3.05227 1.13070 -0.93689 -1.30163 0.68922 3.00522 0.69156 2.68241 -1.28478 2.81727 -1.47507 0.84093 1.14322 -0.95700 -3.02459 -0.92006 -3.02028 1.19532 -3.05227 1.13070 -0.93689 0.63528 2.62211 -1.32820 2.71237 -1.58399 0.74889 -1.46230 0.52453 2.85740 0.63529 2.62211 -1.32820 2.71238 -1.58398 0.74889 -1.46229 0.52453 2.85740 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000012 0.005133 0.001364 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.496043e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 2 2 2 3 3 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 4 5 10 14 6 7 11 15 8 9 10 12 16 11 13 17 18 19 20 21 14 22 23 15 24 25 26 27 28 29 1.635 1.6358 1.9639 1.9675 1.635 1.6358 1.9639 1.9675 1.4714 1.4714 1.5303 1.553 1.1091 1.5303 1.553 1.1091 1.0986 1.1002 1.0986 1.1002 1.5321 1.1033 1.1046 1.5321 1.1033 1.1046 1.0982 1.098 1.0982 1.098 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 10 6 6 6 7 7 11 8 3 3 3 10 10 12 3 3 3 11 11 13 1 1 1 8 8 18 2 2 2 9 9 20 8 8 8 14 14 22 9 9 9 15 15 24 1 1 1 12 12 26 2 2 2 13 13 28 1 1 1 1 1 1 2 2 2 2 2 2 3 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 5 10 14 10 14 14 7 11 15 11 15 15 9 10 12 16 12 16 16 11 13 17 13 17 17 8 18 19 18 19 19 9 20 21 20 21 21 14 22 23 22 23 23 15 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 121.126 109.7069 111.1344 108.5778 109.5962 93.0563 121.126 109.707 111.1344 108.5778 109.5962 93.0563 117.3736 110.5766 104.2963 111.3084 109.2065 110.9197 110.3256 110.5765 104.2963 111.3085 109.2065 110.9197 110.3256 103.1663 104.9902 104.9584 115.7513 114.0018 112.4195 103.1663 104.9902 104.9583 115.7513 114.0018 112.4195 108.6702 108.4941 109.2984 110.6137 110.9456 108.7746 108.6701 108.4942 109.2984 110.6137 110.9456 108.7746 104.0318 104.4037 103.9585 115.6128 113.8934 113.2117 104.0319 104.4038 103.9585 115.6128 113.8934 113.2117 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 5 14 14 14 4 4 4 5 5 5 10 10 10 6 6 6 7 7 7 15 15 15 6 6 6 7 7 7 11 11 11 9 9 9 8 8 8 3 3 3 12 12 12 16 16 16 3 3 3 10 10 10 16 16 16 3 3 3 13 13 13 17 17 17 3 3 3 11 11 11 17 17 17 8 8 8 22 22 22 23 23 23 9 9 9 24 24 24 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 8 8 8 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 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 8 18 19 8 18 19 8 18 19 12 26 27 12 26 27 12 26 27 9 20 21 9 20 21 9 20 21 13 28 29 13 28 29 13 28 29 10 12 16 11 13 17 1 18 19 1 18 19 1 18 19 14 22 23 14 22 23 14 22 23 2 20 21 2 20 21 2 20 21 15 24 25 15 24 25 15 24 25 1 26 27 1 26 27 1 26 27 2 28 29 2 28 29 2 28 98.2182 -23.4199 -142.1189 -127.3825 110.9795 -7.7195 -15.5264 -137.1644 104.1366 -124.1561 114.2275 -4.6631 99.301 -22.3154 -141.206 -11.6562 -133.2726 107.8368 98.2183 -23.4198 -142.1188 -127.3823 110.9796 -7.7194 -15.5263 -137.1643 104.1367 -124.1563 114.2273 -4.6633 99.3007 -22.3157 -141.2063 -11.6564 -133.2728 107.8366 -76.1341 166.5893 47.6322 -76.1344 166.5891 47.6319 -74.5823 39.4823 172.1931 39.6282 153.6928 -73.5964 161.4279 -84.5076 48.2032 65.513 -54.8104 -173.2805 -52.706 -173.0293 68.5006 -174.8637 64.8129 -53.6572 -74.5823 39.4823 172.1932 39.6282 153.6927 -73.5963 161.4279 -84.5076 48.2034 65.5128 -54.8106 -173.2808 -52.7061 -173.0295 68.5004 -174.8639 64.8127 -53.6574 36.3803 150.2184 -76.1182 155.3817 -90.7801 42.8833 -83.8097 30.0284 163.6918 36.3805 150.2187 -76.118 155.3819 -90.7799 42.8835 -83.8095 30.0287 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.2125999999999 AuxInfo=1/0/N:12,13,14,15,10,11,8,9,4,5,6,7,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(14,15)/CRV:9.1,10.1,11.1,12.1/rA:29SSOO1O1O1O1CCCCCCCCHHHHHHHHHHHHHH/rB:;;s1;s1;s2;s2;s3;s3;s1s8;s2s9;s8;s9;s1s12;s2s13;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.430342 0.000000 3.236463 3.236364 0.000000 1.448114 6.410893 3.470042 0.000000 1.448277 7.764146 4.545791 2.536728 0.000000 6.411001 1.448153 3.470078 6.482996 7.702037 0.000000 7.764251 1.448349 4.545792 7.702039 9.090514 2.536724 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-0.29841 0.55591 0.19764 -0.51613 -1.16365 -1.13435 0.26219 -0.25069 -0.45436 -0.29116 -0.14663 -0.20943 1.12402 1.53961 -1.11647 0.16953 0.37259 0.28409 -1.17317 1.23993 0.54803 -0.99090 1.03828 0.32042 -0.05267 0.17009 0.08008 0.02627 0.21581 0.24319 0.04001 0.02342 0.04321 0.00368 0.00231 0.26754 0.31453 -0.01693 -0.01155 -0.02690 0.07438 -0.12071 0.10052 0.01788 0.03767 0.05930 -0.06638 -0.00117 0.01445 -0.02742 0.04117 0.02386 -0.00366 -0.00218 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 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 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 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 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 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 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 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 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 0.74091 1.22757 0.97457 1.00724 1.15511 0.39168 1.80020 1.80043 1.80012 0.20778 0.20795 0.20818 0.75246 0.75638 0.75352 0.28915 0.35026 0.38637 0.74091 1.22757 0.97457 1.00724 1.15512 0.39168 1.80020 1.80043 1.80012 0.20778 0.20795 0.20818 0.75247 0.75638 0.75351 0.28916 0.35031 0.38634 1.13227 0.85944 0.93533 0.91943 1.06022 1.25982 1.14003 0.21175 0.37746 0.33205 1.13253 0.85908 0.95404 1.03165 1.20674 1.07423 1.13222 0.45966 0.34739 0.39952 1.13253 0.85908 0.95346 1.03067 0.99309 1.21226 1.20821 0.28418 0.46715 0.46331 1.13253 0.85908 0.95404 1.03165 1.20677 1.07420 1.13218 0.45968 0.34740 0.39952 1.13253 0.85908 0.95347 1.03068 0.99301 1.21227 1.20823 0.28418 0.46718 0.46334 1.17438 0.81404 0.74561 0.52673 0.81805 0.87219 0.88867 0.01900 0.03423 0.17842 1.17438 0.81404 0.74560 0.52677 0.81804 0.87217 0.88864 0.01901 0.03423 0.17847 1.17414 0.81401 0.71864 0.74872 0.90260 0.95000 0.89083 0.12063 0.20949 0.13282 1.17414 0.81401 0.71864 0.74872 0.90263 0.95002 0.89083 0.12062 0.20949 0.13279 1.17421 0.81419 0.72366 0.62877 0.91733 0.89666 0.88168 0.18376 0.11769 0.12246 1.17421 0.81419 0.72365 0.62880 0.91731 0.89662 0.88167 0.18376 0.11769 0.12246 1.17413 0.81411 0.72226 0.72480 0.94033 0.87558 0.92460 0.18642 0.12126 0.13412 1.17413 0.81411 0.72226 0.72478 0.94035 0.87554 0.92463 0.18644 0.12125 0.13412 0.52283 0.22416 0.52281 0.22420 0.50567 0.20334 0.50452 0.21304 0.50566 0.20333 0.50449 0.21309 0.51024 0.20682 0.51348 0.24735 0.51022 0.20688 0.51348 0.24735 0.50674 0.20258 0.50415 0.19908 0.50672 0.20261 0.50418 0.19900 0.0009 0.0002 4.6029 4.6029 -157.6949 -102.9192 -99.4051 -20.3491 -0.0016 -0.0007 -37.6885 17.0872 20.6013 -20.3491 -0.0016 -0.0007 0.0224 -0.0043 15.2491 0.0005 0.0087 7.3729 0.0010 0.0000 16.0512 31.1375 -6417.1834 -702.9092 -504.3405 -170.1002 -0.0236 -84.7036 -0.0018 -0.0124 -0.0040 -934.6525 -869.6417 -211.8267 -0.0036 -0.0045 -47.6830 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.2125999999999 AuxInfo=1/0/N:12,13,14,15,10,11,8,9,4,5,6,7,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(14,15)/CRV:9.1,10.1,11.1,12.1/rA:29SSOO1O1O1O1CCCCCCCCHHHHHHHHHHHHHH/rB:;;s1;s1;s2;s2;s3;s3;s1s8;s2s9;s8;s9;s1s12;s2s13;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.425818 0.000000 3.221474 3.221473 0.000000 1.635002 6.459128 3.493631 0.000000 1.635820 7.935816 4.732697 2.848547 0.000000 6.459134 1.635002 3.493633 6.790462 7.838745 0.000000 7.935814 1.635820 4.732695 7.838736 9.462973 2.848548 0.000000 2.750978 4.270400 1.471448 3.666976 3.931884 4.220553 5.774097 0.000000 4.270397 2.750978 1.471448 4.220547 5.774095 3.666978 3.931883 2.514230 0.000000 1.963874 5.507711 2.467782 2.948821 2.929111 5.683348 6.915535 1.530342 3.174370 0.000000 5.507710 1.963876 2.467781 5.683342 6.915535 2.948823 2.929111 3.174371 1.530342 4.147662 0.000000 2.771366 4.921087 2.388604 3.956879 3.696399 4.384191 6.531997 1.552969 3.769097 2.513428 4.336675 0.000000 4.921083 2.771365 2.388605 4.384183 6.531994 3.956880 3.696395 3.769097 1.552969 4.336673 2.513428 4.742701 0.000000 1.967531 5.664933 2.866527 2.977276 2.950594 5.260890 7.285878 2.506503 4.298744 2.853071 5.240787 1.532146 4.898909 0.000000 5.664929 1.967530 2.866525 5.260881 7.285874 2.977276 2.950592 4.298742 2.506502 5.240784 2.853071 4.898908 1.532146 5.102623 0.000000 3.757727 4.155926 2.140446 4.714860 4.753405 4.063458 5.540176 1.109149 2.731899 2.187302 2.857131 2.199670 4.187368 3.477730 4.658822 0.000000 4.155921 3.757727 2.140447 4.063450 5.540172 4.714863 4.753403 2.731898 1.109149 2.857128 2.187302 4.187367 2.199669 4.658822 3.477729 2.911605 0.000000 2.485902 5.521498 2.673427 2.886881 3.518099 6.003386 6.780673 2.238219 2.889499 1.098566 4.007103 3.474804 3.950234 3.685151 5.113378 2.762928 2.240272 0.000000 2.486502 6.342985 3.446234 3.730589 2.816937 6.398137 7.729524 2.218595 4.116777 1.100215 4.884126 2.919297 5.382380 3.397881 6.265709 2.516136 3.719708 1.827360 0.000000 5.521499 2.485903 2.673425 6.003382 6.780675 2.886883 3.518100 2.889502 2.238219 4.007104 1.098566 3.950237 3.474804 5.113382 3.685151 2.240275 2.762929 4.090832 4.552088 0.000000 6.342984 2.486502 3.446234 6.398131 7.729524 3.730590 2.816935 4.116779 2.218595 4.884127 1.100215 5.382383 2.919297 6.265712 3.397881 3.719712 2.516138 4.552087 5.568019 1.827361 0.000000 3.747351 4.366733 2.558220 4.730087 4.744579 3.542960 5.975722 2.171635 3.885075 3.460615 4.180222 1.103304 4.731465 2.180603 4.547845 2.546806 4.546508 4.318303 3.925933 3.757239 5.270532 0.000000 3.172152 5.784292 3.358133 4.616843 3.621740 5.136993 7.357852 2.183015 4.629537 2.816811 5.059570 1.104554 5.744746 2.185743 5.948386 2.487679 4.911260 3.891885 2.790432 4.489647 6.057879 1.794926 0.000000 4.366729 3.747351 2.558223 3.542951 5.975717 4.730090 4.744575 3.885075 2.171635 4.180220 3.460615 4.731465 1.103304 4.547847 2.180604 4.546509 2.546805 3.757236 5.270530 4.318304 3.925932 4.871875 5.755228 0.000000 5.784289 3.172149 3.358133 5.136986 7.357848 4.616841 3.621733 4.629537 2.183015 5.059568 2.816809 5.744746 1.104554 5.948388 2.185743 4.911260 2.487680 4.489645 6.057877 3.891884 2.790429 5.755227 6.701261 1.794926 0.000000 2.480333 6.651786 3.956105 3.577484 2.872954 6.090604 8.282547 3.456026 5.393726 3.652082 6.292603 2.237875 5.973189 1.098152 6.106874 4.332530 5.725652 4.547702 3.961065 6.089370 7.329367 2.795046 2.458494 5.572734 7.028297 0.000000 2.473681 5.234799 2.708881 2.860943 3.715425 4.919796 6.821935 2.929930 4.079567 3.423974 5.100342 2.217194 4.340474 1.098025 4.390169 3.942663 4.589012 4.034599 4.188286 5.166854 6.116447 2.479863 3.112083 3.906171 5.419423 1.833598 0.000000 6.651780 2.480333 3.956103 6.090593 8.282542 3.577482 2.872953 5.393725 3.456027 6.292600 3.652084 5.973187 2.237875 6.106873 1.098152 5.725653 4.332531 6.089367 7.329364 4.547703 3.961067 5.572731 7.028295 2.795045 2.458495 7.079306 5.314397 0.000000 5.234793 2.473680 2.708875 4.919786 6.821930 2.860942 3.715425 4.079563 2.929927 5.100336 3.423972 4.340469 2.217193 4.390167 1.098025 4.589009 3.942660 5.166849 6.116442 4.034596 4.188285 3.906165 5.419418 2.479863 3.112083 5.314396 3.578866 1.833598 0.000000 1.1621827 0.2346129 0.2224424 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= 188 188 188 188 188 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8001 NPrTT= 39136 LenC2= 7189 LenP2D= 22929. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.60D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 188 188 188 188 188 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1483.21903175325 -1483.22014196294 -0.001110209688 -1483.83449576224 -0.614353799300 -1483.88689730521 -0.052401542977 -1484.02156235071 -0.134665045493 -1484.02334415492 -0.001781804212 -1484.02441222753 -0.001068072614 -1484.02449068865 -0.000078461120 -1484.02449727132 -0.000006582670 -1484.02444734333 0.000049927989 -1484.02444789508 -0.000000551748 -1484.02444778729 0.000000107787 -1484.02444795908 -0.000000171786 -1484.02444796179 -0.000000002713 -1484.02444796218 -0.000000000388 -1484.02444796227 -0.000000000084 -1484.02444796226 0.000000000009 -1484.02444796 17 1.482271094718e+03 -6.340159039935e+03 1.954183183628e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 402653184 MDV= 223621271 LenX= 223621271 LenY= 223583194 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.37598085e-04 6.77622143e-05 1.81093549e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 8 8 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 -0.089248090 -0.068708405 0.027648537 0.089122398 0.068691167 0.027602908 -0.000002364 0.000010117 -0.025169871 -0.033494462 0.151934896 -0.114477592 0.181587373 -0.035289259 0.058432723 0.033487413 -0.151879591 -0.114447655 -0.181481344 0.035262309 0.058403032 0.012111781 -0.012794192 0.012151508 -0.012113943 0.012831503 0.012155068 -0.024740508 0.000891324 0.044594182 0.024738992 -0.000893600 0.044684375 0.001645019 -0.006375794 -0.006855274 -0.001559508 0.006366550 -0.006824880 -0.021505773 -0.043831859 -0.023033993 0.021412647 0.043841322 -0.023001164 -0.002472343 -0.001495808 0.007727615 0.002456916 0.001493400 0.007693559 -0.001719859 0.003850094 0.000050737 0.003152931 -0.000068166 0.004247061 0.001719356 -0.003844216 0.000044606 -0.003130709 0.000055978 0.004201619 -0.005189596 -0.001573818 0.000732044 0.002025281 -0.002910251 0.005160519 0.005153005 0.001554572 0.000754414 -0.002018843 0.002912252 0.005149420 0.005655683 -0.000043687 -0.001150762 -0.001874686 0.002811439 -0.002644182 -0.005625299 0.000025365 -0.001143404 0.001908533 -0.002823644 -0.002685150 0.181587373 0.046723546 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1484.17936110168 -1484.17937652356 -0.000015421876 -1484.17937172477 0.000004798786 -1484.17937685210 -0.000005127330 -1484.17937704702 -0.000000194917 -1484.17937706372 -0.000000016699 -1484.17937706934 -0.000000005626 -1484.17937706959 -0.000000000248 -1484.17937706962 -0.000000000027 -1484.17937707 9 1.478993383281e+03 -6.225461153309e+03 1.899719693353e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 402653184 MDV= 223621271 LenX= 223621271 LenY= 223583194 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -88.286749 -88.286748 -18.813097 -18.764173 -18.764173 -18.762690 -18.762690 -10.013471 -10.013459 -9.967818 -9.967817 -9.962882 -9.962879 -9.951645 -9.951641 -7.879384 -7.879383 -5.899330 -5.899329 -5.897503 -5.897503 -5.896132 -5.896131 -0.990836 -0.964457 -0.962596 -0.874275 -0.874251 -0.813899 -0.780117 -0.715804 -0.714785 -0.688830 -0.666571 -0.590248 -0.574776 -0.570514 -0.554831 -0.518359 -0.489497 -0.483638 -0.463854 -0.447753 -0.446525 -0.435618 -0.417551 -0.417227 -0.407232 -0.405579 -0.393892 -0.386093 -0.382766 -0.380968 -0.377747 -0.368641 -0.363594 -0.350553 -0.316214 -0.268156 -0.246064 -0.245820 -0.239741 -0.239294 -0.236105 -0.235522 -0.233287 -0.232526 -0.085490 -0.082527 -0.050929 -0.048869 -0.026453 -0.025622 -0.004073 0.001120 0.015632 0.047421 0.054974 0.058991 0.071854 0.083569 0.087972 0.089048 0.093818 0.109468 0.124150 0.131596 0.134348 0.134869 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6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 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 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 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 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 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 0.74106 1.22735 0.97773 1.00599 1.14467 0.57956 1.79659 1.79683 1.79770 0.20874 0.20890 0.20989 0.69905 0.70000 0.70129 0.34829 0.37606 0.51413 0.74106 1.22735 0.97773 1.00599 1.14467 0.57956 1.79659 1.79683 1.79770 0.20874 0.20890 0.20989 0.69905 0.70000 0.70129 0.34829 0.37607 0.51412 1.13238 0.85937 0.94015 0.93245 1.10430 1.18421 1.12677 0.29292 0.33512 0.37428 1.13288 0.85893 0.97793 1.02273 1.19227 0.88881 1.17419 0.49757 0.32574 0.48942 1.13288 0.85892 0.97790 1.02291 0.85084 1.19564 1.20876 0.30415 0.50001 0.50991 1.13288 0.85893 0.97793 1.02273 1.19227 0.88882 1.17418 0.49757 0.32574 0.48941 1.13288 0.85892 0.97790 1.02291 0.85084 1.19564 1.20876 0.30415 0.50002 0.50991 1.17447 0.81407 0.74669 0.53905 0.81344 0.84393 0.88175 0.04963 0.03211 0.13240 1.17447 0.81407 0.74669 0.53905 0.81344 0.84393 0.88175 0.04963 0.03211 0.13240 1.17436 0.81405 0.72379 0.76376 0.86978 0.93915 0.82873 0.13985 0.20368 0.14097 1.17436 0.81405 0.72379 0.76376 0.86978 0.93915 0.82872 0.13985 0.20368 0.14097 1.17426 0.81421 0.72558 0.63712 0.92053 0.88849 0.86619 0.17427 0.10862 0.11868 1.17426 0.81421 0.72558 0.63712 0.92053 0.88849 0.86619 0.17427 0.10862 0.11868 1.17439 0.81408 0.72907 0.74975 0.91870 0.82848 0.87490 0.18646 0.14185 0.13997 1.17439 0.81408 0.72907 0.74975 0.91870 0.82847 0.87490 0.18646 0.14185 0.13997 0.51423 0.24408 0.51423 0.24408 0.50495 0.22001 0.50208 0.20875 0.50495 0.22001 0.50208 0.20875 0.50405 0.20767 0.50963 0.25668 0.50405 0.20767 0.50963 0.25668 0.50513 0.20931 0.50402 0.20097 0.50513 0.20931 0.50402 0.20097 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 S S O O 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 0.966171 0.966171 -0.281952 -0.560470 -0.561924 -0.560470 -0.561924 -0.027549 -0.027549 -0.598114 -0.598114 -0.427950 -0.427950 -0.557644 -0.557645 0.241688 0.241688 0.275046 0.289168 0.275046 0.289168 0.288282 0.233692 0.288282 0.233693 0.285563 0.295016 0.285563 0.295016 0.00000 7.94286786e-06 -2.38473404e-05 1.20327635e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.0001 3.0584 3.0584 -162.6997 -109.4748 -93.3523 -25.6279 -0.0004 -0.0002 -40.8575 12.3674 28.4900 -25.6279 -0.0004 -0.0002 0.0073 -0.0048 -14.7810 0.0003 -0.0015 -14.8956 0.0020 -0.0008 7.7661 20.8623 -6551.4484 -863.0668 -529.5535 -317.0909 -0.0039 -219.1096 -0.0027 -0.0022 -0.0025 -1009.0578 -832.3778 -224.6230 -0.0037 -0.0011 -58.0043 0 -1484.1793771 6.365E-9 2.463E-5 -30.3765213,9.1948918,21.1816295,-19.0536945,-0.0003227,-0.0001559 C01 [X(C8H14O5S2)] 0.0000079 -0.0000238 1.2032764 @ 0.000062245 -0.000057948 0.000059097 -0.000062200 0.000057858 0.000059362 0.000000114 0.000000109 -0.000014991 -0.000022712 0.000059281 -0.000023694 -0.000059543 -0.000004392 -0.000007892 0.000022700 -0.000059212 -0.000023626 0.000059563 0.000004345 -0.000007911 0.000011456 0.000004708 0.000042004 -0.000011554 -0.000004721 0.000042005 0.000039192 0.000001304 -0.000043220 -0.000039399 -0.000001344 -0.000043448 -0.000007623 -0.000002638 -0.000020659 0.000007631 0.000002554 -0.000020585 0.000017070 0.000007133 -0.000008283 -0.000016998 -0.000006970 -0.000008428 -0.000003723 -0.000016135 -0.000016530 0.000003745 0.000016130 -0.000016529 -0.000002403 -0.000002331 0.000008886 -0.000006106 0.000004901 0.000009192 0.000002392 0.000002339 0.000008920 0.000006170 -0.000004907 0.000009222 0.000003385 -0.000009772 0.000005153 0.000001326 -0.000003154 0.000006342 -0.000003413 0.000009755 0.000005126 -0.000001315 0.000003149 0.000006334 -0.000002620 -0.000002501 -0.000003758 -0.000007782 -0.000006297 0.000000824 0.000002622 0.000002492 -0.000003740 0.000007780 0.000006263 0.000000825 240.2125999999999 AuxInfo=1/0/N:12,13,14,15,10,11,8,9,4,5,6,7,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(14,15)/CRV:9.1,10.1,11.1,12.1/rA:29SSOO1O1O1O1CCCCCCCCHHHHHHHHHHHHHH/rB:;;s1;s1;s2;s2;s3;s3;s1s8;s2s9;s8;s9;s1s12;s2s13;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000095279 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C8H14O5S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.2125999999999 0 1 AuxInfo=1/0/N:12,13,14,15,10,11,8,9,4,5,6,7,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(14,15)/CRV:9.1,10.1,11.1,12.1/rA:29SSOO1O1O1O1CCCCCCCCHHHHHHHHHHHHHH/rB:;;s1;s1;s2;s2;s3;s3;s1s8;s2s9;s8;s9;s1s12;s2s13;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25499.inp" -scrdir="/scratch/" chk=000095279-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000095279 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 32 32 16 16 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000186 0.000059 0.071063 0.031660 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.386140e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1362.5686885173 194 440 194 67 67 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 29 29 29 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 0 240.2125999999999 AuxInfo=1/0/N:12,13,14,15,10,11,8,9,4,5,6,7,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(14,15)/CRV:9.1,10.1,11.1,12.1/rA:29SSOO1O1O1O1CCCCCCCCHHHHHHHHHHHHHH/rB:;;s1;s1;s2;s2;s3;s3;s1s8;s2s9;s8;s9;s1s12;s2s13;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.425818 0.000000 3.221474 3.221473 0.000000 1.635001 6.459128 3.493630 0.000000 1.635820 7.935816 4.732697 2.848547 0.000000 6.459134 1.635002 3.493633 6.790461 7.838745 0.000000 7.935814 1.635820 4.732695 7.838736 9.462974 2.848547 0.000000 2.750978 4.270400 1.471448 3.666975 3.931885 4.220553 5.774097 0.000000 4.270397 2.750978 1.471447 4.220546 5.774095 3.666978 3.931883 2.514230 0.000000 1.963874 5.507712 2.467783 2.948820 2.929111 5.683348 6.915536 1.530342 3.174370 0.000000 5.507710 1.963875 2.467781 5.683341 6.915536 2.948823 2.929112 3.174371 1.530342 4.147662 0.000000 2.771366 4.921088 2.388605 3.956879 3.696399 4.384192 6.531998 1.552970 3.769097 2.513428 4.336675 0.000000 4.921083 2.771366 2.388604 4.384182 6.531994 3.956880 3.696396 3.769096 1.552969 4.336673 2.513428 4.742701 0.000000 1.967531 5.664934 2.866527 2.977276 2.950594 5.260891 7.285878 2.506504 4.298744 2.853071 5.240787 1.532146 4.898909 0.000000 5.664930 1.967530 2.866525 5.260881 7.285875 2.977275 2.950592 4.298742 2.506503 5.240785 2.853071 4.898908 1.532147 5.102623 0.000000 3.757727 4.155926 2.140447 4.714860 4.753405 4.063457 5.540176 1.109149 2.731899 2.187303 2.857131 2.199670 4.187368 3.477730 4.658822 0.000000 4.155922 3.757727 2.140447 4.063450 5.540172 4.714863 4.753403 2.731898 1.109149 2.857129 2.187301 4.187367 2.199669 4.658822 3.477730 2.911605 0.000000 2.485902 5.521499 2.673427 2.886881 3.518099 6.003386 6.780674 2.238218 2.889500 1.098565 4.007103 3.474804 3.950235 3.685151 5.113379 2.762929 2.240273 0.000000 2.486503 6.342985 3.446234 3.730589 2.816938 6.398137 7.729524 2.218594 4.116776 1.100214 4.884126 2.919297 5.382380 3.397881 6.265709 2.516136 3.719708 1.827360 0.000000 5.521499 2.485903 2.673425 6.003381 6.780676 2.886883 3.518101 2.889501 2.238219 4.007105 1.098566 3.950237 3.474803 5.113382 3.685151 2.240275 2.762928 4.090832 4.552087 0.000000 6.342984 2.486502 3.446234 6.398131 7.729524 3.730589 2.816936 4.116778 2.218595 4.884127 1.100215 5.382383 2.919297 6.265712 3.397882 3.719712 2.516137 4.552087 5.568018 1.827360 0.000000 3.747351 4.366734 2.558221 4.730087 4.744579 3.542960 5.975722 2.171635 3.885075 3.460615 4.180222 1.103304 4.731465 2.180604 4.547846 2.546805 4.546508 4.318303 3.925932 3.757239 5.270532 0.000000 3.172153 5.784293 3.358133 4.616843 3.621741 5.136993 7.357852 2.183015 4.629537 2.816812 5.059570 1.104554 5.744746 2.185743 5.948386 2.487679 4.911260 3.891885 2.790432 4.489647 6.057879 1.794925 0.000000 4.366730 3.747351 2.558223 3.542951 5.975718 4.730090 4.744575 3.885075 2.171635 4.180221 3.460615 4.731466 1.103304 4.547848 2.180604 4.546510 2.546805 3.757237 5.270530 4.318304 3.925932 4.871876 5.755228 0.000000 5.784289 3.172149 3.358133 5.136985 7.357849 4.616841 3.621733 4.629537 2.183015 5.059569 2.816810 5.744747 1.104554 5.948388 2.185743 4.911261 2.487680 4.489646 6.057877 3.891884 2.790430 5.755228 6.701261 1.794926 0.000000 2.480333 6.651786 3.956105 3.577484 2.872954 6.090604 8.282547 3.456027 5.393726 3.652082 6.292603 2.237875 5.973189 1.098152 6.106875 4.332530 5.725652 4.547702 3.961064 6.089370 7.329366 2.795046 2.458494 5.572735 7.028298 0.000000 2.473681 5.234799 2.708881 2.860942 3.715425 4.919796 6.821935 2.929931 4.079567 3.423974 5.100342 2.217194 4.340473 1.098026 4.390169 3.942663 4.589012 4.034599 4.188286 5.166854 6.116447 2.479863 3.112083 3.906171 5.419423 1.833599 0.000000 6.651780 2.480332 3.956102 6.090593 8.282542 3.577482 2.872953 5.393725 3.456026 6.292600 3.652084 5.973188 2.237875 6.106873 1.098152 5.725652 4.332531 6.089367 7.329363 4.547703 3.961067 5.572732 7.028295 2.795045 2.458495 7.079306 5.314397 0.000000 5.234793 2.473680 2.708875 4.919786 6.821930 2.860942 3.715425 4.079563 2.929927 5.100337 3.423972 4.340470 2.217194 4.390167 1.098025 4.589008 3.942661 5.166849 6.116442 4.034596 4.188285 3.906166 5.419418 2.479864 3.112083 5.314397 3.578866 1.833598 0.000000 C8H14O5S2 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 0 240.2125999999999 AuxInfo=1/0/N:12,13,14,15,10,11,8,9,4,5,6,7,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(14,15)/CRV:9.1,10.1,11.1,12.1/rA:29SSOO1O1O1O1CCCCCCCCHHHHHHHHHHHHHH/rB:;;s1;s1;s2;s2;s3;s3;s1s8;s2s9;s8;s9;s1s12;s2s13;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1621829 0.2346128 0.2224423 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= 8001 NPrTT= 39136 LenC2= 7189 LenP2D= 22929. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.60D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 188 188 188 188 188 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1483.29146246468 -1483.47699091083 -0.185528446147 -1483.49201078659 -0.015019875763 -1482.50053492695 0.991475859646 -1484.14171070472 -1.641175777771 -1484.06282272537 0.078887979341 -1484.13158138145 -0.068758656071 -1484.17336961402 -0.041788232570 -1484.17915414536 -0.005784531341 -1484.17921969034 -0.000065544981 -1484.17924188501 -0.000022194672 -1484.17937849687 -0.000136611864 -1484.17937839878 0.000000098092 -1484.17937878702 -0.000000388241 -1484.17937896860 -0.000000181574 -1484.17937904776 -0.000000079166 -1484.17937906949 -0.000000021731 -1484.17937906995 -0.000000000452 -1484.17937907001 -0.000000000064 -1484.17937907001 -0.000000000002 -1484.17937907 20 1.478993215723e+03 -6.225460827082e+03 1.899719543771e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 402653184 MDV= 223620951 LenX= 223620951 LenY= 223582874 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= 18915 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614085. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.45D-15 1.11D-09 XBig12= 3.23D+02 6.80D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.45D-15 1.11D-09 XBig12= 2.88D+02 3.57D+00. 87 vectors produced by pass 2 Test12= 9.45D-15 1.11D-09 XBig12= 1.21D+00 1.98D-01. 87 vectors produced by pass 3 Test12= 9.45D-15 1.11D-09 XBig12= 4.97D-04 3.21D-03. 69 vectors produced by pass 4 Test12= 9.45D-15 1.11D-09 XBig12= 5.00D-08 1.92D-05. 10 vectors produced by pass 5 Test12= 9.45D-15 1.11D-09 XBig12= 3.84D-12 1.76D-07. 3 vectors produced by pass 6 Test12= 9.45D-15 1.11D-09 XBig12= 9.75D-16 3.14D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 430 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.183 -1.221 139.694 0.000 0.000 123.933 348.637 -23.376 336.546 0.000 0.001 255.048 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1608.400S 2017-06-20T21:55:18.000+02:00 -88.28676 -88.28675 -18.81307 -18.76418 -18.76418 -18.76270 -18.76270 -10.01347 -10.01346 -9.96782 -9.96782 -9.96288 -9.96288 -9.95165 -9.95164 -7.87939 -7.87939 -5.89934 -5.89933 -5.89751 -5.89751 -5.89614 -5.89614 -0.99083 -0.96446 -0.96260 -0.87428 -0.87426 -0.81390 -0.78012 -0.71580 -0.71479 -0.68883 -0.66657 -0.59025 -0.57478 -0.57051 -0.55483 -0.51836 -0.48950 -0.48364 -0.46386 -0.44775 -0.44653 -0.43562 -0.41755 -0.41723 -0.40723 -0.40558 -0.39389 -0.38609 -0.38277 -0.38097 -0.37775 -0.36864 -0.36360 -0.35055 -0.31621 -0.26814 -0.24607 -0.24583 -0.23974 -0.23930 -0.23611 -0.23553 -0.23329 -0.23253 -0.08549 -0.08253 -0.05093 -0.04887 -0.02645 -0.02562 -0.00408 0.00111 0.01563 0.04742 0.05498 0.05899 0.07186 0.08357 0.08797 0.08905 0.09382 0.10947 0.12415 0.13158 0.13435 0.13487 0.15081 0.15573 0.16357 0.17548 0.17738 0.19608 0.20066 0.21543 0.22809 0.23737 0.24535 0.24999 0.26542 0.26748 0.27505 0.28920 0.29567 0.30141 0.30536 0.32414 0.34503 0.35131 0.35999 0.37325 0.38615 0.39112 0.40600 0.42217 0.44968 0.45646 0.48231 0.48281 0.49651 0.55150 0.57032 0.59438 0.59561 0.60854 0.61215 0.62027 0.63617 0.66469 0.69473 0.72138 0.74344 0.74449 0.77887 0.78407 0.79080 0.79328 0.80436 0.82579 0.85609 0.87725 0.88024 0.90827 0.91370 0.91848 0.92459 0.93521 0.99857 1.00996 1.02269 1.02494 1.06209 1.07274 1.09788 1.10789 1.13327 1.14174 1.17156 1.18962 1.22499 1.23004 1.26194 1.29061 1.34342 1.38314 1.42325 1.46817 1.47973 1.71960 5.08295 5.09118 5.09971 5.10187 5.11195 5.11769 7.29287 7.29349 22.39475 22.45117 22.51499 22.53249 22.57424 22.58499 22.60082 22.61119 41.41142 41.41540 41.42475 41.42705 41.49959 191.51762 191.51848 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 S S O O 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 0.966224 0.966224 -0.281987 -0.560481 -0.561918 -0.560481 -0.561917 -0.027563 -0.027563 -0.598190 -0.598190 -0.428024 -0.428024 -0.557585 -0.557586 0.241697 0.241697 0.275059 0.289199 0.275058 0.289199 0.288297 0.233721 0.288297 0.233721 0.285549 0.295009 0.285549 0.295010 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 S S O O O O O C C C C C C C C 0.966224 0.966224 -0.281987 -0.560481 -0.561918 -0.560481 -0.561917 0.214134 0.214134 -0.033933 -0.033933 0.093994 0.093994 0.022973 0.022973 0.00000 4.39176902e-06 -2.01517888e-05 1.20331128e+00 1.76183215e+02 -1.22094374e+00 1.39693669e+02 7.07919993e-05 2.77573748e-04 1.23933216e+02 -11.1813 -2.0044 -0.0008 0.0014 0.0023 15.1126 22.4792 33.5733 38.2269 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.5484 33.5122 38.2145 78.1919 113.3428 123.8117 141.7266 202.9982 215.6779 248.6088 258.1926 273.4483 279.4668 280.2347 284.5645 303.0986 368.6307 384.7723 407.0244 462.9315 469.5921 523.1160 524.9858 542.6561 546.6748 647.2131 717.0483 782.8555 803.7719 808.5992 820.7990 841.5249 841.6151 857.9233 864.5970 887.1400 920.5547 941.2762 943.5233 946.9032 977.1965 984.1321 999.9013 1062.0888 1063.1130 1086.7861 1097.0673 1113.9748 1135.9886 1153.5010 1159.8869 1177.4204 1178.5444 1247.0548 1248.6740 1256.6111 1274.9937 1289.0981 1316.7670 1328.3438 1334.1909 1408.5917 1410.8051 1414.9926 1416.7636 1442.5448 1443.5911 2978.3258 2984.1073 3024.4802 3024.5706 3063.9364 3064.3786 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