Gaussian 09 GINC-KIMIK2032 CBGUSER 000259446 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 276.2479999999998 0 1 AuxInfo=1/0/N:17,18,9,10,11,12,13,14,15,16,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:34SSO1O1O1O1NNCCCCC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s1s9;s2s10;s3s7;s4s8;s1s5;s2s6s15;s13;s14;s9;s9;s10;s10;s11;s11;s12;s12;s7;s8;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14301.inp" -scrdir="/scratch/" chk=000259446.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000259446 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 32 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 15 17 17 17 18 18 18 11 15 12 16 13 14 15 16 9 13 27 10 14 28 11 19 20 12 21 22 23 24 25 26 17 18 16 29 30 31 32 33 34 1.8149 1.7766 1.8148 1.7766 1.2186 1.2186 1.1921 1.1921 1.4777 1.4031 1.014 1.4777 1.4031 1.014 1.5257 1.1231 1.1137 1.5257 1.1231 1.1137 1.1114 1.1115 1.1114 1.1115 1.5019 1.5019 1.5259 1.0979 1.1035 1.0976 1.0979 1.1035 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 9 9 13 10 10 14 7 7 7 11 11 19 8 8 8 12 12 21 1 1 1 9 9 23 2 2 2 10 10 25 3 3 7 4 4 8 1 1 5 2 2 6 13 13 13 29 29 30 14 14 14 32 32 33 1 2 7 7 7 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 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 16 13 27 27 14 28 28 11 19 20 19 20 20 12 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 7 17 17 8 18 18 5 16 16 6 15 15 29 30 31 30 31 31 32 33 34 33 34 34 103.1702 103.1707 120.3567 116.8049 121.7996 120.3561 116.8041 121.7986 112.1773 108.7222 108.9548 108.8486 111.2434 106.7166 112.1778 108.7226 108.955 108.8486 111.2427 106.7162 109.835 110.6459 107.429 110.9173 111.4518 106.4651 109.8402 110.6456 107.4245 110.9157 111.4511 106.4668 120.5815 124.383 115.0151 120.5817 124.3829 115.015 125.5171 108.1653 126.3161 125.5193 108.1744 126.3048 112.5388 109.7466 112.4359 106.8757 108.0307 106.9097 112.5383 109.7466 112.4364 106.8756 108.0307 106.9099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 11 11 16 16 16 12 12 13 13 13 27 27 27 9 9 27 27 14 14 14 28 28 28 10 10 28 28 7 7 7 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 3 3 3 7 7 7 4 4 4 8 8 8 1 1 5 5 1 1 1 1 1 2 2 2 2 2 7 7 7 7 7 7 7 7 7 7 8 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 11 11 11 15 15 12 12 12 16 16 9 9 9 9 9 9 13 13 13 13 10 10 10 10 10 10 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 16 16 16 16 9 23 24 5 16 10 25 26 6 15 11 19 20 11 19 20 3 17 3 17 12 21 22 12 21 22 4 18 4 18 1 23 24 1 23 24 1 23 24 2 25 26 2 25 26 2 25 26 29 30 31 29 30 31 32 33 34 32 33 34 2 6 2 6 -98.3481 24.4375 140.2703 -3.7808 175.8054 -98.2646 24.5224 140.3546 -3.7786 175.8057 -91.6581 28.7743 144.72 76.8941 -162.6735 -46.7278 -4.8292 176.7413 -172.7984 8.7721 -91.6532 28.7798 144.7253 76.8864 -162.6807 -46.7351 -4.8317 176.7405 -172.7878 8.7844 -59.5005 177.8743 59.4368 -179.8597 57.5151 -60.9223 62.8305 -59.7947 -178.2321 -59.497 177.8756 59.4375 -179.8569 57.5157 -60.9224 62.8341 -59.7932 -178.2313 -120.7505 -1.8745 116.9785 57.6112 176.4872 -64.6598 -120.7487 -1.8732 116.9804 57.6113 176.4868 -64.6597 -131.3703 48.2098 48.2117 -132.2082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 204 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 34 34 34 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= 11026 NPrTT= 54380 LenC2= 8761 LenP2D= 26408. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 2.89D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00060 0.00292 0.00351 0.00390 0.00433 0.00478 0.00495 0.00737 0.00989 0.01073 0.01638 0.01757 0.01955 0.02499 0.03648 0.03725 0.04146 0.04237 0.04669 0.04929 0.05077 0.05188 0.05325 0.05504 0.05539 0.05561 0.06662 0.06998 0.07324 0.07605 0.09461 0.09485 0.11388 0.11567 0.12787 0.12903 0.13528 0.13804 0.15369 0.15947 0.15990 0.16001 0.16007 0.16190 0.16388 0.16525 0.18527 0.19824 0.21744 0.22076 0.22200 0.22420 0.22784 0.23601 0.23967 0.24817 0.24997 0.25001 0.25026 0.25047 0.25115 0.25887 0.26558 0.26866 0.28004 0.28619 0.29638 0.29913 0.30922 0.31257 0.31521 0.32185 0.32253 0.32270 0.32443 0.32452 0.32468 0.32526 0.32871 0.33314 0.33450 0.33893 0.33939 0.33964 0.34060 0.34855 0.35372 0.44803 0.45158 0.45307 0.45498 0.85589 0.95967 0.99236 1.08796 RFO step: Lambda=-1.37192384D-08. 1 2 3 0.00253077 0.00000470 0.00000000 0.00000404 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 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 3.58795 3.47391 3.58834 3.47443 2.39837 2.39826 2.36609 2.36595 2.77421 2.62625 1.92804 2.77408 2.62646 1.92818 2.91140 2.08956 2.08508 2.91123 2.08950 2.08518 2.08371 2.08087 2.08372 2.08091 2.88208 2.88215 2.90080 2.08576 2.08588 2.08491 2.08576 2.08581 2.08498 1.69790 1.69762 2.11413 2.07686 2.08958 2.11478 2.07643 2.08931 1.98011 1.87413 1.91400 1.87424 1.92527 1.89318 1.98003 1.87291 1.91464 1.87498 1.92501 1.89334 1.96288 1.86553 1.83680 1.92904 1.94017 1.92616 1.96269 1.86519 1.83649 1.92918 1.94075 1.92623 2.12098 2.14116 2.02102 2.12148 2.14094 2.02074 2.17998 1.95401 2.14917 2.17978 1.95400 2.14937 1.98260 1.90258 1.90441 1.89898 1.90174 1.87029 1.98273 1.90255 1.90429 1.89918 1.90159 1.87024 -1.44313 0.67691 2.72523 0.00493 -3.12873 -1.44514 0.67474 2.72283 0.00479 -3.12866 -1.49567 0.57246 2.62620 1.56813 -2.64693 -0.59319 -0.01376 3.13600 -3.07699 0.07276 -1.51101 0.55716 2.61075 1.55205 -2.66296 -0.60937 -0.01500 3.13424 -3.07749 0.07174 -1.09128 3.10850 0.96330 3.12385 1.04043 -1.10477 1.06389 -1.01952 3.11846 -1.09182 3.10841 0.96262 3.12438 1.04142 -1.10437 1.06394 -1.01902 3.11837 3.11443 -1.04819 0.98899 -0.03544 2.08513 -2.16087 3.11887 -1.04342 0.99362 -0.03046 2.09043 -2.15571 2.99038 -0.14325 -0.14344 3.00612 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-0.00039 -0.00048 -0.00037 -0.00034 -0.00042 -0.00170 -0.00166 -0.00166 -0.00185 -0.00181 -0.00181 -0.00253 -0.00254 -0.00252 -0.00270 -0.00272 -0.00270 -0.00048 -0.00051 -0.00047 -0.00050 3.58815 3.47407 3.58846 3.47447 2.39828 2.39820 2.36602 2.36593 2.77416 2.62633 1.92805 2.77406 2.62648 1.92817 2.91138 2.08955 2.08510 2.91122 2.08950 2.08517 2.08371 2.08088 2.08372 2.08090 2.88212 2.88218 2.90081 2.08576 2.08587 2.08490 2.08576 2.08581 2.08497 1.69783 1.69757 2.11423 2.07679 2.08954 2.11474 2.07648 2.08930 1.98013 1.87393 1.91413 1.87437 1.92519 1.89317 1.98006 1.87294 1.91464 1.87495 1.92501 1.89331 1.96278 1.86546 1.83669 1.92911 1.94032 1.92621 1.96266 1.86515 1.83645 1.92924 1.94077 1.92625 2.12105 2.14118 2.02093 2.12144 2.14099 2.02072 2.17999 1.95398 2.14919 2.17980 1.95404 2.14931 1.98259 1.90261 1.90433 1.89900 1.90175 1.87031 1.98271 1.90259 1.90424 1.89916 1.90163 1.87026 -1.44344 0.67659 2.72488 0.00482 -3.12883 -1.44586 0.67405 2.72213 0.00474 -3.12875 -1.49879 0.56936 2.62305 1.56473 -2.65029 -0.59661 -0.01409 3.13582 -3.07705 0.07286 -1.51096 0.55721 2.61078 1.55198 -2.66303 -0.60946 -0.01505 3.13435 -3.07742 0.07198 -1.09132 3.10857 0.96315 3.12397 1.04067 -1.10476 1.06398 -1.01932 3.11845 -1.09222 3.10804 0.96217 3.12395 1.04103 -1.10485 1.06357 -1.01936 3.11795 3.11273 -1.04985 0.98733 -0.03729 2.08332 -2.16268 3.11634 -1.04597 0.99110 -0.03316 2.08772 -2.15840 2.98990 -0.14375 -0.14392 3.00562 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000006 0.011248 0.002530 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -8.746500e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 15 17 17 17 18 18 18 11 15 12 16 13 14 15 16 9 13 27 10 14 28 11 19 20 12 21 22 23 24 25 26 17 18 16 29 30 31 32 33 34 1.8987 1.8383 1.8989 1.8386 1.2692 1.2691 1.2521 1.252 1.468 1.3898 1.0203 1.468 1.3899 1.0203 1.5406 1.1057 1.1034 1.5406 1.1057 1.1034 1.1027 1.1012 1.1027 1.1012 1.5251 1.5252 1.535 1.1037 1.1038 1.1033 1.1037 1.1038 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 12 9 9 13 10 10 14 7 7 7 11 11 19 8 8 8 12 12 21 1 1 1 9 9 23 2 2 2 10 10 25 3 3 7 4 4 8 1 1 5 2 2 6 13 13 13 29 29 30 14 14 14 32 32 33 1 2 7 7 7 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 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 16 13 27 27 14 28 28 11 19 20 19 20 20 12 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 7 17 17 8 18 18 5 16 16 6 15 15 29 30 31 30 31 31 32 33 34 33 34 34 97.2823 97.2665 121.1308 118.9955 119.7241 121.1682 118.9708 119.7087 113.4521 107.38 109.6639 107.3859 110.3096 108.471 113.4472 107.3098 109.7009 107.4283 110.2949 108.4804 112.4649 106.887 105.241 110.5258 111.1637 110.3609 112.4539 106.8677 105.2229 110.5339 111.197 110.3647 121.5233 122.6792 115.7957 121.5521 122.6666 115.7798 124.9036 111.9565 123.1382 124.8922 111.9561 123.15 113.5945 109.0096 109.1146 108.8035 108.9614 107.1599 113.602 109.0083 109.1075 108.815 108.9531 107.157 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 11 11 16 16 16 12 12 13 13 13 27 27 27 9 9 27 27 14 14 14 28 28 28 10 10 28 28 7 7 7 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 3 3 3 7 7 7 4 4 4 8 8 8 1 1 5 1 1 1 1 1 2 2 2 2 2 7 7 7 7 7 7 7 7 7 7 8 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 11 11 11 15 15 12 12 12 16 16 9 9 9 9 9 9 13 13 13 13 10 10 10 10 10 10 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 16 16 16 9 23 24 5 16 10 25 26 6 15 11 19 20 11 19 20 3 17 3 17 12 21 22 12 21 22 4 18 4 18 1 23 24 1 23 24 1 23 24 2 25 26 2 25 26 2 25 26 29 30 31 29 30 31 32 33 34 32 33 34 2 6 2 -82.6855 38.7841 156.1441 0.2822 -179.2629 -82.8004 38.6598 156.0064 0.2746 -179.2593 -85.6953 32.7994 150.47 89.8473 -151.658 -33.9874 -0.7882 179.6796 -176.2988 4.1691 -86.5747 31.9231 149.5851 88.9259 -152.5762 -34.9143 -0.8592 179.5785 -176.3271 4.1106 -62.5255 178.1038 55.1928 178.9832 59.6125 -63.2986 60.9565 -58.4142 178.6747 -62.5567 178.0986 55.1538 179.0137 59.6691 -63.2757 60.959 -58.3857 178.6695 178.4435 -60.057 56.6651 -2.0303 119.4692 -123.8087 178.6979 -59.7838 56.9302 -1.7453 119.7731 -123.5129 171.3359 -8.2075 -8.2186 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.2479999999998 AuxInfo=1/0/N:17,18,9,10,11,12,13,14,15,16,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:34SSO1O1O1O1NNCCCCC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s1s9;s2s10;s3s7;s4s8;s1s5;s2s6s15;s13;s14;s9;s9;s10;s10;s11;s11;s12;s12;s7;s8;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.050074 0.000000 4.758590 8.262594 0.000000 8.261137 4.758523 11.945624 0.000000 2.652971 3.061568 6.376847 7.783578 0.000000 3.061202 2.652958 7.783317 6.376053 3.422845 0.000000 3.114795 6.177120 2.278913 9.670871 4.834576 5.936385 0.000000 6.175170 3.114868 9.670823 2.278918 5.936382 4.833019 7.396076 0.000000 2.738714 5.648697 2.780791 9.607496 3.747144 5.628510 1.477706 7.364341 0.000000 5.647411 2.738788 9.607927 2.780784 5.628443 3.745731 7.364946 1.477701 7.344302 0.000000 1.814855 5.290751 3.512361 9.639988 2.992026 4.750723 2.492682 7.481724 1.525708 7.186033 0.000000 5.290591 1.814846 9.641087 3.512294 4.751039 2.992031 7.483162 2.492681 7.186910 1.525703 6.793771 0.000000 4.182946 7.545419 1.218608 10.970536 6.054879 7.077497 1.403088 8.701218 2.499589 8.639532 3.345675 8.804071 0.000000 7.543564 4.182919 10.970350 1.218608 7.077670 6.053712 8.701043 1.403092 8.638826 2.499580 8.802651 3.345627 10.006485 0.000000 1.776636 2.678792 6.151031 7.322549 1.192080 2.429751 4.417018 5.399915 3.642297 4.909937 2.814147 4.176456 5.652704 6.655268 0.000000 2.678685 1.776582 7.323045 6.150403 2.429857 1.192095 5.400796 4.415880 4.910582 3.641351 4.176401 2.814108 6.655990 5.651811 1.525949 0.000000 5.018891 8.234065 2.409906 11.184836 7.171524 7.628598 2.450783 8.964252 3.833971 8.885749 4.597310 9.269100 1.501853 10.252598 6.591605 7.357397 0.000000 8.231808 5.018872 11.184259 2.409905 7.628799 7.170234 8.963606 2.450785 8.884579 3.833963 9.267290 4.597274 10.252172 1.501853 7.356533 6.590604 10.518509 0.000000 3.734339 6.598323 2.411555 10.590265 4.430391 6.650694 2.123797 8.356640 1.123143 8.406264 2.167128 8.206987 2.613128 9.589264 4.540859 5.905647 4.085888 9.735829 0.000000 2.975044 4.991089 3.732653 8.822848 3.365573 5.471871 2.119704 6.599713 1.113722 6.742091 2.190780 6.593584 3.339559 7.807629 3.387729 4.584969 4.532127 7.952132 1.794831 0.000000 6.597195 3.734388 10.590638 2.411580 6.650676 4.429238 8.357151 2.123796 8.406247 1.123142 8.206198 2.167123 9.589879 2.613142 5.905125 4.540122 9.736871 4.085896 9.482273 7.838755 0.000000 4.989398 2.975165 8.823166 3.732676 5.471434 3.363215 6.600189 2.119703 6.741892 1.113722 6.592424 2.190766 7.808243 3.339576 4.583942 3.386267 7.953280 4.532142 7.838597 6.256967 1.794826 0.000000 2.439546 5.278736 4.260254 9.842315 2.507224 4.947805 3.455652 7.765119 2.184919 7.492255 1.111429 6.900181 4.289710 9.023637 2.760137 4.262359 5.628026 9.460955 2.499033 2.545878 8.531070 7.039253 0.000000 2.395347 6.228820 3.142950 10.554603 3.916376 5.307855 2.775474 8.403002 2.191748 8.006178 1.111544 7.630946 3.177144 9.753464 3.668078 4.934507 4.380497 10.272658 2.529544 3.122555 8.977336 7.332334 1.780761 0.000000 5.279223 2.439530 9.843712 4.260190 4.948056 2.507874 7.766901 3.455631 7.493516 2.184889 6.900641 1.111423 9.025366 4.289658 4.262679 2.760512 9.463052 5.627984 8.532192 7.040792 2.499004 2.545825 7.017693 7.623366 0.000000 6.228890 2.395279 10.555750 3.142834 5.308524 3.917061 8.404456 2.775472 8.007151 2.191738 7.631139 1.111550 9.754895 3.177066 4.934876 3.668468 10.274429 4.380440 8.978229 7.333579 2.529532 3.122544 7.623148 8.511487 1.780780 0.000000 2.923294 5.648615 3.190251 8.855939 4.812046 5.411542 1.014022 6.591634 2.136187 6.542450 2.922320 6.797387 2.120458 7.908520 4.205648 4.937140 2.625707 8.227445 3.009647 2.428318 7.497897 5.726077 3.919367 3.325513 7.092226 7.755106 0.000000 5.646243 2.923307 8.855756 3.190243 5.411341 4.810161 6.591463 1.014023 6.541565 2.136175 6.795597 2.922255 7.908578 2.120453 4.935951 4.204199 8.228045 2.625709 7.497144 5.725284 3.009654 2.428343 7.090055 7.753358 3.919294 3.325435 5.824839 0.000000 5.463775 8.234853 3.146271 10.807183 7.476282 7.902895 2.755683 8.613631 4.182972 8.683776 5.164499 9.211805 2.173685 9.834566 6.897540 7.568079 1.097868 9.989519 4.480434 4.647327 9.519482 7.773188 6.175005 5.147133 9.507901 10.189166 2.707424 7.850413 0.000000 5.947890 9.306122 2.563280 12.278498 8.093114 8.618910 3.379699 10.062851 4.637593 9.978612 5.363082 10.354870 2.143147 11.344908 7.558221 8.378160 1.103479 11.587787 4.681314 5.414486 10.816395 9.033628 6.345618 4.984499 10.521823 11.364610 3.697389 9.324023 1.768151 0.000000 4.729216 8.001379 3.126166 10.877716 7.124798 7.108848 2.803967 8.708933 4.187262 8.475570 4.651650 8.882383 2.172222 10.028605 6.394513 6.998760 1.097604 10.437372 4.643925 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5.403059 3.953569 9.127224 2.766301 8.450322 2.193774 7.835948 1.101169 10.423941 3.121733 5.055609 3.722265 11.195561 4.395136 9.313565 7.819523 2.518975 3.104620 7.571357 8.658733 1.809284 0.000000 3.270731 6.630925 3.227715 10.364585 4.567285 5.292639 1.020275 8.150773 2.155977 7.694594 3.069506 7.728436 2.092476 9.527790 4.205355 5.168768 2.606492 10.124330 2.970700 2.405294 8.550347 6.789037 4.026258 3.445526 7.670423 8.730862 0.000000 6.630550 3.259837 10.361437 3.227947 5.285845 4.567993 8.150196 1.020347 7.693196 2.155712 7.726633 3.062471 9.526517 2.092476 5.165070 4.202115 10.124971 2.606010 8.548186 6.787501 2.972151 2.409062 7.667913 8.729519 4.021060 3.436825 7.566722 0.000000 5.066980 8.745097 3.370236 12.185084 6.801070 7.027941 2.583145 10.010841 4.051032 9.477919 4.859623 9.642285 2.211741 11.388973 6.331737 7.164896 1.103734 12.012113 4.512628 4.548227 10.211775 8.475219 5.911512 4.788180 9.468648 10.694559 2.270018 9.465122 0.000000 6.187887 9.984953 2.778835 13.671493 7.679987 8.506395 3.183847 11.443578 4.479296 10.999147 5.449655 11.077930 2.154317 12.814199 7.431176 8.482290 1.103800 13.336793 4.502674 5.115547 11.799980 10.039630 6.400672 5.222536 10.949412 12.091826 3.375547 10.822864 1.794986 0.000000 5.453831 9.633425 2.759977 13.404783 7.475543 7.815214 3.210909 11.289743 4.498388 10.630987 4.985195 10.591905 2.155287 12.679320 7.001121 7.962330 1.103285 13.390428 4.727304 5.318489 11.352941 9.670034 6.026944 4.517813 10.294470 11.621136 3.383590 10.803108 1.796337 1.776010 0.000000 8.748646 5.067128 12.189086 3.370227 7.029994 6.803986 10.012111 2.582966 9.480929 4.050792 9.646060 4.859588 11.391468 2.211868 7.167788 6.334200 12.013709 1.103737 10.214879 8.478332 4.511374 4.548202 9.473643 10.698376 5.911479 4.788554 9.463294 2.269434 11.358182 12.607719 12.778859 0.000000 9.988218 6.194399 13.669705 2.776951 8.511022 7.683744 11.440325 3.185639 10.999842 4.481469 11.081494 5.456486 12.810672 2.154306 8.486773 7.435928 13.330833 1.103764 11.801140 10.040290 4.503811 5.114224 10.955960 12.095441 6.406923 5.233613 10.816412 3.377747 12.599869 13.964400 14.042416 1.795088 0.000000 9.643602 5.463581 13.414724 2.761250 7.828933 7.481378 11.298138 3.209063 10.643132 4.496802 10.605018 4.988701 12.687579 2.155256 7.973951 7.009989 13.396318 1.103322 11.366337 9.682446 4.720852 5.317044 10.310468 11.634152 6.029477 4.522529 10.808235 3.380523 12.782727 14.054319 14.102729 1.796276 1.775979 0.000000 0.7925652 0.0972347 0.0946405 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= 201 201 201 201 201 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11026 NPrTT= 54380 LenC2= 8432 LenP2D= 25320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 2.78D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 201 201 201 201 201 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1595.49328450244 -1594.41819027193 1.075094230511 -1595.31732444046 -0.899134168523 -1595.95888836748 -0.641563927023 -1595.97621580200 -0.017327434523 -1596.03598409583 -0.059768293831 -1596.03849508005 -0.002510984214 -1596.03911623165 -0.000621151606 -1596.03920819842 -0.000091966770 -1596.03921240697 -0.000004208548 -1596.03929807300 -0.000085666034 -1596.03929716042 0.000000912586 -1596.03929832296 -0.000001162545 -1596.03929843874 -0.000000115776 -1596.03929848515 -0.000000046412 -1596.03929848990 -0.000000004751 -1596.03929849005 -0.000000000146 -1596.03929849009 -0.000000000045 -1596.03929849010 -0.000000000007 -1596.03929849 19 1.591464181454e+03 -6.831952571219e+03 2.109731716398e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.15022961e-04 -1.26693730e-03 1.26039930e+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 30 31 32 33 34 16 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005452629 -0.039704210 0.006125844 0.005465081 0.039715328 0.006186378 -0.056401921 0.032498993 -0.024992206 0.056405966 -0.032434340 -0.025066683 0.000026069 0.088932197 -0.030170178 -0.000047447 -0.088879676 -0.030283326 -0.004107607 0.008112035 -0.006251223 0.004112483 -0.008091360 -0.006269936 -0.007345507 0.013275753 0.012404233 0.007333927 -0.013311072 0.012376178 -0.021113367 0.016958009 -0.011432790 0.021115910 -0.016932767 -0.011475614 0.054965883 -0.019614590 0.016365555 -0.054970187 0.019570665 0.016408602 0.004448523 -0.069704605 0.018498445 -0.004433907 0.069661356 0.018575224 -0.009123168 -0.011334038 0.011200529 0.009121615 0.011305048 0.011231860 0.006504881 -0.009946928 0.001747066 -0.002945479 -0.003438791 -0.002762226 -0.006505095 0.009942173 0.001770237 0.002948206 0.003445167 -0.002749859 0.004210587 -0.003082144 0.002947932 0.005033692 0.001304020 0.004047148 -0.004207957 0.003074316 0.002953848 -0.005037888 -0.001314779 0.004040130 0.003089497 -0.004789420 0.004763242 -0.003089475 0.004776609 0.004774685 0.004526199 0.001828392 0.002529970 0.000709562 0.001965716 -0.002139666 0.003757741 -0.003471251 -0.002869645 -0.004526427 -0.001835052 0.002524020 -0.000709681 -0.001960062 -0.002145365 -0.003758080 0.003479310 -0.002862409 0.088932197 0.022710917 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1596.07697880628 -1596.07700365046 -0.000024844184 -1596.07700350925 0.000000141207 -1596.07700368992 -0.000000180671 -1596.07700375829 -0.000000068368 -1596.07700377033 -0.000000012041 -1596.07700377080 -0.000000000464 -1596.07700377085 -0.000000000049 -1596.07700377086 -0.000000000013 -1596.07700377 9 1.590252152586e+03 -6.754937013307e+03 2.072182936517e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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0.73378 0.60518 0.94715 0.85334 0.83843 0.20421 0.12088 0.07270 1.17430 0.81431 0.73370 0.60551 0.94728 0.85239 0.83952 0.20380 0.12075 0.07267 1.17438 0.81416 0.72501 0.77430 0.86309 0.85846 0.91000 0.20975 0.17120 0.14692 1.17438 0.81416 0.72504 0.77418 0.86294 0.85874 0.90971 0.20994 0.17174 0.14636 1.17460 0.81425 0.79692 0.22372 0.83501 0.82672 0.80263 0.05314 0.10301 0.10790 1.17460 0.81425 0.79694 0.22358 0.83539 0.82995 0.79892 0.05270 0.10091 0.11097 1.17469 0.81381 0.78450 0.56684 0.88373 0.86295 0.70949 0.05012 0.06647 0.21261 1.17469 0.81381 0.78452 0.56701 0.88369 0.86271 0.70961 0.05016 0.06672 0.21226 1.17419 0.81434 0.72724 0.70797 0.93272 0.89634 0.90854 0.22078 0.18327 0.19862 1.17419 0.81434 0.72726 0.70786 0.93275 0.89505 0.90975 0.22083 0.18145 0.20041 0.50486 0.22500 0.51229 0.22655 0.50473 0.22485 0.51226 0.22641 0.50400 0.20151 0.50639 0.19285 0.50396 0.20142 0.50648 0.19359 0.49482 0.19688 0.49478 0.19699 0.51049 0.27838 0.50348 0.24031 0.50385 0.24082 0.51050 0.27838 0.50349 0.24024 0.50384 0.24090 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S S O O O O N N C C C C C C C C C C H H H H H H H H H H H H H H H H 0.251024 0.250234 -0.273068 -0.272881 -0.143763 -0.143501 -0.352641 -0.352721 -0.364292 -0.364237 -0.647279 -0.647194 0.262091 0.261793 -0.125216 -0.125190 -0.764005 -0.763890 0.270138 0.261167 0.270424 0.261331 0.294488 0.300766 0.294620 0.299934 0.308302 0.308236 0.211128 0.256215 0.255332 0.211125 0.256272 0.255258 0.00000 -6.67815081e-03 2.45735706e-02 1.45667715e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0170 0.0625 3.7025 3.7031 -164.6076 -125.3513 -111.6639 18.2882 -0.4069 0.1173 -30.7333 8.5230 22.2104 18.2882 -0.4069 0.1173 -1.1084 1.2675 71.9046 -0.0943 2.8096 105.5933 -0.3746 0.2825 31.9840 31.0199 -16168.2816 -768.1870 -1167.9482 952.2811 -24.3258 -64.4214 -0.7428 -4.9359 -0.6733 -2113.1271 -1993.7617 -327.2657 2.3025 -1.5285 2.4112 0 -1596.0770038 4.681E-9 8.421E-6 -22.8494886,6.3366273,16.5128613,13.5968159,-0.302552,0.0871935 C01 [X(C10H16N2O4S2)] -0.0066782 0.0245736 1.4566771 @ 0.000001659 -0.000006813 -0.000001474 -0.000009543 -0.000003798 0.000001738 0.000012655 -0.000011514 0.000018095 -0.000013857 0.000007039 0.000005478 0.000003440 -0.000008662 -0.000001242 -0.000007852 -0.000010664 -0.000000115 -0.000004474 0.000017071 -0.000004432 -0.000003642 -0.000004641 0.000001116 -0.000000966 -0.000010048 0.000006180 0.000018888 0.000003434 0.000005183 -0.000001931 0.000005458 -0.000005800 -0.000004690 -0.000000299 -0.000012789 -0.000015283 0.000012865 -0.000013691 0.000002153 0.000000719 -0.000012548 -0.000002620 0.000008778 0.000007378 0.000019316 0.000022468 -0.000006106 0.000017818 0.000004071 0.000024386 -0.000016062 -0.000002705 0.000019038 -0.000000989 -0.000007969 0.000002926 -0.000001030 0.000005147 0.000004626 -0.000009099 -0.000003947 -0.000001195 0.000003261 0.000007445 0.000001735 -0.000000605 -0.000003230 0.000000334 -0.000000200 -0.000003135 -0.000001236 0.000003834 0.000003394 -0.000003618 0.000001121 0.000001571 0.000004345 0.000003376 -0.000010382 -0.000007160 0.000004974 -0.000003398 0.000007494 -0.000003285 -0.000008826 -0.000003684 -0.000003429 -0.000004869 -0.000013683 -0.000006259 -0.000008723 -0.000005680 0.000003233 0.000006746 -0.000003511 0.000000673 0.000001275 -0.000009440 0.000009417 0.000006143 -0.000002644 276.2479999999998 AuxInfo=1/0/N:17,18,9,10,11,12,13,14,15,16,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:34SSO1O1O1O1NNCCCCC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s1s9;s2s10;s3s7;s4s8;s1s5;s2s6s15;s13;s14;s9;s9;s10;s10;s11;s11;s12;s12;s7;s8;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000259446 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C10H16N2O4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.2479999999998 0 1 AuxInfo=1/0/N:17,18,9,10,11,12,13,14,15,16,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:34SSO1O1O1O1NNCCCCC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s1s9;s2s10;s3s7;s4s8;s1s5;s2s6s15;s13;s14;s9;s9;s10;s10;s11;s11;s12;s12;s7;s8;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15774.inp" -scrdir="/scratch/" chk=000259446-Freq.chk nprocshared=4 mem=7GB #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 000259446 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 32 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000028 0.000009 0.038986 0.014138 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.229047e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1496.4249810352 228 520 228 77 77 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.2479999999998 AuxInfo=1/0/N:17,18,9,10,11,12,13,14,15,16,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:34SSO1O1O1O1NNCCCCC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s1s9;s2s10;s3s7;s4s8;s1s5;s2s6s15;s13;s14;s9;s9;s10;s10;s11;s11;s12;s12;s7;s8;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.475522 0.000000 4.805966 8.791488 0.000000 8.802852 4.826434 13.103436 0.000000 2.753391 2.986370 6.093042 7.667458 0.000000 2.986420 2.753451 7.649462 6.101390 3.579087 0.000000 3.291935 6.911390 2.320902 10.947420 4.499771 5.745058 0.000000 6.914094 3.291969 10.943071 2.321275 5.746372 4.502436 8.745094 0.000000 2.866010 6.105629 2.817770 10.458917 3.370307 5.427276 1.468049 8.298179 0.000000 6.106990 2.865936 10.448431 2.819171 5.427612 3.372012 8.296543 1.467982 7.918738 0.000000 1.898660 5.572227 3.439522 10.168156 2.923697 4.750458 2.515757 8.174882 1.540648 7.595385 0.000000 5.571996 1.898866 10.154026 3.456020 4.750437 2.923309 8.172278 2.515553 7.594225 1.540555 7.019727 0.000000 4.286159 8.224761 1.269161 12.295244 5.739801 6.909322 1.389752 10.107428 2.489205 9.608865 3.316427 9.462045 0.000000 8.232078 4.297301 12.295038 1.269104 6.919769 5.745353 10.109937 1.389861 9.615451 2.489698 9.470878 3.324555 11.478515 0.000000 1.838312 2.801293 6.037380 7.387153 1.252080 2.454737 4.302573 5.489698 3.477293 4.885261 2.805202 4.239665 5.536198 6.747114 0.000000 2.801061 1.838591 7.371951 6.051112 2.454666 1.252004 5.487494 4.304718 4.884219 3.478502 4.239593 2.805224 6.737880 5.544499 1.535035 0.000000 5.201578 9.135668 2.455000 12.867921 6.919918 7.521030 2.470251 10.684424 3.850371 10.145925 4.636646 10.172694 1.525130 12.067621 6.553269 7.558426 0.000000 9.141643 5.208150 12.871103 2.454839 7.528562 6.924351 10.686600 2.470158 10.151446 3.850522 10.179891 4.640883 12.069523 1.525167 7.565329 6.559200 12.683183 0.000000 3.825778 6.920831 2.468713 11.352917 4.027383 6.458306 2.085097 9.194858 1.105749 8.891139 2.148104 8.513412 2.598615 10.478397 4.359478 5.833615 4.079884 10.929621 0.000000 3.066653 5.449192 3.810779 9.663985 2.799114 5.117749 2.112521 7.460979 1.103374 7.229132 2.184281 6.989783 3.344878 8.752957 3.099660 4.437517 4.549342 9.193930 1.792540 0.000000 6.922269 3.826109 11.340918 2.461010 6.458796 4.029093 9.193265 2.084104 8.891181 1.105716 8.514623 2.148559 10.471012 2.594099 5.834743 4.360764 10.923462 4.077284 9.889950 8.247020 0.000000 5.451081 3.066303 9.653543 3.807168 5.117857 2.801784 7.459334 2.112968 7.229199 1.103428 6.991130 2.184052 8.746282 3.342787 4.438648 3.101100 9.188292 4.548165 8.247052 6.578610 1.792664 0.000000 2.457040 5.268771 4.198516 10.022297 2.481770 4.957450 3.459469 8.110198 2.186489 7.606701 1.102652 6.872638 4.260071 9.333604 2.729663 4.224142 5.656871 9.993695 2.484863 2.520908 8.561520 7.144874 0.000000 2.432417 6.485598 2.993748 11.073689 3.954676 5.403406 2.766266 9.130052 2.193424 8.451869 1.101151 7.836597 3.109557 10.432779 3.722821 5.056085 4.388565 11.202748 2.518086 3.104468 9.315218 7.821179 1.809223 0.000000 5.267057 2.456957 10.003303 4.212077 4.956509 2.479443 8.106379 3.459362 7.604240 2.186514 6.871267 1.102658 9.321623 4.266377 4.222938 2.728262 9.983973 5.660366 8.559026 7.142267 2.485919 2.520572 6.795191 7.570746 0.000000 6.484563 2.432354 11.059519 3.019622 5.403059 3.953570 9.127224 2.766300 8.450323 2.193774 7.835948 1.101170 10.423941 3.121733 5.055609 3.722265 11.195561 4.395135 9.313566 7.819523 2.518975 3.104620 7.571357 8.658734 1.809284 0.000000 3.270732 6.630925 3.227715 10.364585 4.567285 5.292639 1.020275 8.150773 2.155976 7.694594 3.069506 7.728436 2.092477 9.527791 4.205355 5.168768 2.606492 10.124329 2.970700 2.405294 8.550348 6.789036 4.026258 3.445526 7.670423 8.730862 0.000000 6.630549 3.259837 10.361437 3.227947 5.285844 4.567993 8.150195 1.020348 7.693195 2.155712 7.726632 3.062472 9.526517 2.092476 5.165069 4.202115 10.124971 2.606010 8.548186 6.787500 2.972151 2.409062 7.667912 8.729519 4.021061 3.436825 7.566722 0.000000 5.066980 8.745097 3.370236 12.185083 6.801070 7.027941 2.583145 10.010841 4.051031 9.477919 4.859624 9.642285 2.211741 11.388973 6.331737 7.164896 1.103734 12.012113 4.512628 4.548228 10.211775 8.475218 5.911511 4.788180 9.468648 10.694560 2.270018 9.465122 0.000000 6.187887 9.984952 2.778834 13.671492 7.679987 8.506395 3.183847 11.443578 4.479295 10.999146 5.449655 11.077930 2.154316 12.814199 7.431176 8.482290 1.103799 13.336793 4.502674 5.115547 11.799980 10.039630 6.400672 5.222536 10.949412 12.091826 3.375546 10.822863 1.794987 0.000000 5.453832 9.633424 2.759978 13.404783 7.475543 7.815214 3.210910 11.289744 4.498388 10.630987 4.985195 10.591905 2.155287 12.679320 7.001122 7.962331 1.103285 13.390428 4.727304 5.318490 11.352941 9.670034 6.026945 4.517813 10.294470 11.621137 3.383590 10.803108 1.796337 1.776010 0.000000 8.748646 5.067128 12.189085 3.370227 7.029994 6.803985 10.012110 2.582966 9.480928 4.050792 9.646059 4.859588 11.391468 2.211867 7.167787 6.334199 12.013708 1.103737 10.214879 8.478332 4.511373 4.548201 9.473642 10.698376 5.911479 4.788553 9.463294 2.269434 11.358182 12.607718 12.778859 0.000000 9.988219 6.194399 13.669706 2.776951 8.511022 7.683744 11.440326 3.185639 10.999842 4.481469 11.081494 5.456486 12.810673 2.154306 8.486773 7.435928 13.330834 1.103764 11.801140 10.040290 4.503811 5.114225 10.955960 12.095442 6.406924 5.233612 10.816413 3.377748 12.599869 13.964401 14.042416 1.795089 0.000000 9.643602 5.463581 13.414724 2.761251 7.828932 7.481378 11.298137 3.209063 10.643131 4.496802 10.605017 4.988702 12.687580 2.155255 7.973950 7.009988 13.396318 1.103322 11.366337 9.682445 4.720852 5.317044 10.310467 11.634152 6.029477 4.522529 10.808235 3.380523 12.782727 14.054318 14.102729 1.796276 1.775979 0.000000 C10H16N2O4S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.2479999999998 AuxInfo=1/0/N:17,18,9,10,11,12,13,14,15,16,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:34SSO1O1O1O1NNCCCCC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s1s9;s2s10;s3s7;s4s8;s1s5;s2s6s15;s13;s14;s9;s9;s10;s10;s11;s11;s12;s12;s7;s8;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7925652 0.0972347 0.0946405 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= 11026 NPrTT= 54380 LenC2= 8432 LenP2D= 25320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 2.78D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 201 201 201 201 201 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1595.50443923498 -1593.75368225613 1.750756978847 -1594.66399238909 -0.910310132959 -1594.21810640799 0.445885981097 -1596.03009710653 -1.811990698540 -1596.03428126291 -0.004184156374 -1596.07173951951 -0.037458256601 -1596.07647194634 -0.004732426832 -1596.07668405217 -0.000212105833 -1596.07677465010 -0.000090597930 -1596.07687802059 -0.000103370488 -1596.07689974505 -0.000021724458 -1596.07690432246 -0.000004577412 -1596.07700021146 -0.000095888996 -1596.07699945282 0.000000758637 -1596.07700054374 -0.000001090923 -1596.07700056383 -0.000000020091 -1596.07700060014 -0.000000036302 -1596.07700060272 -0.000000002588 -1596.07700060338 -0.000000000656 -1596.07700060339 -0.000000000014 -1596.07700060343 -0.000000000036 -1596.07700060341 0.000000000021 -1596.07700060 23 1.590252197056e+03 -6.754937245255e+03 2.072183066560e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 939524096 MDV= 598571744 LenX= 598571744 LenY= 598519319 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= 26106 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789291. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.16D-14 1.00D-09 XBig12= 5.03D+02 1.29D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 3.40D+02 3.34D+00. 102 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 1.23D+00 1.54D-01. 102 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 1.24D-03 4.07D-03. 72 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 2.13D-07 6.13D-05. 12 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 2.12D-11 5.82D-07. 2 vectors produced by pass 6 Test12= 1.16D-14 1.00D-09 XBig12= 5.12D-15 8.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 494 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.176 -0.069 119.218 -9.177 -0.113 149.214 440.757 -0.201 183.758 -46.556 -0.566 358.846 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1843.800S 2018-02-21T03:36:14.000+01:00 -88.12786 -88.12783 -18.80769 -18.80763 -18.73597 -18.73588 -14.03763 -14.03752 -10.04177 -10.04169 -10.00883 -10.00879 -9.95435 -9.95420 -9.94860 -9.94847 -9.90905 -9.90900 -7.72869 -7.72865 -5.75087 -5.75084 -5.74589 -5.74585 -5.74024 -5.74021 -1.01130 -0.99788 -0.95070 -0.95060 -0.85380 -0.85373 -0.75918 -0.75885 -0.70578 -0.69766 -0.67221 -0.65996 -0.62297 -0.58834 -0.56699 -0.54268 -0.53633 -0.48428 -0.47801 -0.46086 -0.44358 -0.43635 -0.43096 -0.42374 -0.42150 -0.41550 -0.41176 -0.40504 -0.40100 -0.39432 -0.39194 -0.38649 -0.36659 -0.36392 -0.36303 -0.34580 -0.34493 -0.34330 -0.34265 -0.32125 -0.32044 -0.31167 -0.31020 -0.28466 -0.25346 -0.25005 -0.23923 -0.22769 -0.22632 -0.20753 -0.20746 -0.14627 -0.03353 -0.03271 -0.02918 -0.02338 -0.01421 -0.01405 0.03884 0.04297 0.04475 0.08995 0.09036 0.10123 0.10135 0.10517 0.10771 0.11765 0.11821 0.13516 0.13885 0.14200 0.14667 0.15779 0.16153 0.16238 0.16249 0.16643 0.16726 0.17322 0.18176 0.18848 0.22765 0.22998 0.23430 0.24188 0.24502 0.24907 0.25183 0.25271 0.25968 0.26156 0.26903 0.28571 0.28748 0.29160 0.30660 0.30978 0.31479 0.32488 0.33958 0.34659 0.35658 0.36332 0.37579 0.38574 0.38877 0.40886 0.41312 0.42231 0.44364 0.44976 0.46055 0.46686 0.49045 0.49405 0.50100 0.51570 0.52227 0.53007 0.53831 0.54837 0.57062 0.58976 0.59353 0.62016 0.62170 0.64034 0.64522 0.65446 0.65555 0.66822 0.68102 0.70343 0.70566 0.73863 0.74395 0.75375 0.79079 0.80884 0.81587 0.82000 0.83354 0.84725 0.86719 0.87520 0.88667 0.90114 0.91169 0.93341 0.93924 0.96446 0.98812 0.99786 1.00044 1.02998 1.05268 1.05368 1.08238 1.08322 1.09891 1.10386 1.11619 1.12123 1.15355 1.15668 1.22945 1.24538 1.24717 1.25876 1.40942 1.41617 1.59738 1.62199 1.66578 1.66820 5.08988 5.10235 5.10961 5.11704 5.19163 5.23151 7.33885 7.44332 22.30800 22.38067 22.38093 22.48494 22.48563 22.54732 22.59605 22.59721 22.60165 22.60245 31.45445 31.45483 41.47547 41.49501 41.54393 41.54434 191.57411 191.69839 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S S O O O O N N C C C C C C C C C C H H H H H H H H H H H H H H H H 0.251014 0.250228 -0.273072 -0.272885 -0.143765 -0.143502 -0.352649 -0.352719 -0.364279 -0.364231 -0.647276 -0.647198 0.262103 0.261802 -0.125206 -0.125183 -0.764006 -0.763892 0.270136 0.261162 0.270424 0.261328 0.294487 0.300764 0.294620 0.299934 0.308302 0.308233 0.211128 0.256214 0.255331 0.211125 0.256271 0.255257 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S S O O O O N N C C C C C C C C C C 0.251014 0.250228 -0.273072 -0.272885 -0.143765 -0.143502 -0.044347 -0.044487 0.167019 0.167522 -0.052025 -0.052644 0.262103 0.261802 -0.125206 -0.125183 -0.041333 -0.041238 0.00000 5.17464184e-03 1.45673677e+00 2.11843841e-02 2.74176424e+02 -6.86129114e-02 1.19217614e+02 -9.17707014e+00 -1.12957485e-01 1.49214143e+02 -5.0922 -4.9200 -0.0018 -0.0018 -0.0006 4.8153 7.9203 17.8611 19.4785 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.8139 16.2990 19.4489 27.9297 29.1482 36.4094 49.2624 63.2153 69.0211 71.5270 81.6252 94.9887 95.2764 154.6298 177.8804 202.3498 243.6629 264.7067 269.1526 319.2034 322.3760 394.3106 399.7667 403.8752 418.4695 460.1147 468.0341 491.9940 533.6566 537.3308 581.0245 582.0368 606.1849 606.3053 626.6145 627.0458 629.6352 682.7414 740.9674 796.7936 797.9868 889.5696 890.3955 955.5443 956.0525 989.3478 989.7528 1034.0157 1035.8142 1043.4746 1044.0002 1058.2749 1113.9237 1114.1443 1188.5406 1189.2600 1242.2209 1242.4559 1264.0154 1265.2226 1306.7892 1307.6780 1363.8803 1364.2173 1388.4680 1388.7387 1415.6916 1415.9676 1434.9049 1435.5500 1449.0998 1449.2100 1466.5794 1466.6958 1486.4321 1487.6371 1584.8473 1596.0177 1619.3092 1619.7221 2997.9127 2997.9490 3015.0594 3015.0681 3042.1314 3042.3330 3083.2393 3083.6218 3098.9380 3099.2296 3101.9359 3102.2296 3128.4182 3128.6187 3567.1479 3568.3041 5.7676 5.9392 5.4725 4.7913 4.3888 9.2860 6.4622 5.2442 1.4212 1.2350 3.1391 4.0301 3.8627 4.8361 4.7206 5.6388 4.3355 6.7761 4.1438 2.2015 2.3374 9.4862 3.9426 2.8493 6.1625 2.3858 2.3360 6.2894 1.4686 1.4071 4.0452 4.1135 3.0358 3.0813 3.9770 3.4301 7.9355 12.2340 11.4071 2.2493 2.2650 2.4858 2.5027 2.1066 2.0967 1.8449 1.8474 2.0652 1.8731 1.7300 1.7002 6.9312 3.7235 3.7254 1.1626 1.1615 1.3806 1.3790 1.6939 1.6958 1.2000 1.1975 1.2759 1.2765 1.2271 1.2266 1.0917 1.0909 1.1402 1.1363 1.0454 1.0454 1.0990 1.0966 1.7916 1.8156 11.3345 11.6619 6.2144 6.2548 1.0360 1.0361 1.0601 1.0600 1.0587 1.0587 1.1033 1.1032 1.0989 1.0988 1.0999 1.0998 1.1071 1.1071 1.0784 1.0785 0.0002 0.0009 0.0012 0.0022 0.0022 0.0073 0.0092 0.0123 0.0040 0.0037 0.0123 0.0214 0.0207 0.0681 0.0880 0.1360 0.1517 0.2797 0.1769 0.1322 0.1431 0.8690 0.3712 0.2738 0.6358 0.2976 0.3015 0.8970 0.2464 0.2394 0.8046 0.8210 0.6572 0.6674 0.9200 0.7946 1.8535 3.3599 3.6900 0.8414 0.8498 1.1590 1.1690 1.1333 1.1291 1.0639 1.0662 1.3010 1.1840 1.1098 1.0918 4.5736 2.7221 2.7246 0.9677 0.9679 1.2552 1.2542 1.5946 1.5994 1.2073 1.2065 1.3983 1.3998 1.3938 1.3938 1.2891 1.2886 1.3832 1.3797 1.2934 1.2936 1.3927 1.3899 2.3323 2.3674 16.7737 17.5022 9.6009 9.6682 5.4861 5.4863 5.6779 5.6777 5.7726 5.7734 6.1793 6.1804 6.2177 6.2183 6.2356 6.2362 6.3839 6.3846 8.0851 8.0905 0.8420 8.3910 8.3246 3.2742 1.2459 1.2949 9.8224 1.8434 3.1572 4.1597 0.8456 2.6647 2.6680 8.3058 0.3224 0.4984 0.0737 0.0288 64.3302 0.0192 1.4059 0.5818 5.9442 10.3708 6.4529 3.9571 9.5697 15.6937 80.1724 164.2273 3.7070 6.7779 0.4465 1.1328 1.9030 6.5657 0.0160 12.8856 424.6585 36.2154 4.1724 1.4636 15.2831 3.0272 2.8809 3.7941 17.9474 5.4318 20.3160 13.0307 3.6935 0.4187 6.6985 11.9812 7.1915 0.2770 6.4646 6.5489 266.5395 23.1536 17.8117 8.4990 50.7491 4.7855 72.0192 47.9419 25.7837 16.2956 90.1081 8.0939 13.9832 15.7652 117.8089 7.9640 390.7840 25.1526 1.4125 288.5014 277.6175 88.6561 9.4894 9.5243 2.4858 30.3599 5.6258 7.5997 4.1306 4.4611 13.3129 12.7686 16.3510 15.6987 1.3120 0.7996 15.6982 14.8789 16 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.06 0.03 -0.01 0.07 -0.03 0.05 -0.17 -0.01 -0.04 -0.19 0.02 -0.02 0.14 0.01 0.02 0.14 -0.01 0.11 -0.01 -0.02 -0.10 -0.01 0.01 0.05 0.05 0.00 -0.04 0.06 0.00 -0.01 0.05 0.04 0.01 0.06 -0.05 0.10 -0.12 -0.02 -0.10 -0.13 0.02 -0.01 0.11 0.01 0.00 0.11 -0.01 0.17 -0.18 -0.04 -0.17 -0.18 0.04 0.02 0.04 0.02 0.06 0.11 -0.03 -0.02 0.05 -0.02 -0.06 0.11 0.03 -0.05 0.10 0.06 -0.03 0.00 0.07 0.05 0.10 -0.06 0.02 0.01 -0.08 0.15 0.02 -0.03 -0.14 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