Gaussian 09 GINC-KIMIK2023 CBGUSER 000211717 EM64L-G09RevD.01 19-Nov-2017 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 238.26449999999988 0 1 AuxInfo=1/0/N:10,16,6,14,15,11,12,13,8,5,7,9,4,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.1,15.1/rA:29SS1O1NCCC3C3C3CC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s1;s5;s3s4s5;s4;s1s2s4;s6;s8;s8;;s11s13;s12s13;s13;s5;s6;s6;s10;s10;s10;s11;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18358.inp" -scrdir="/scratch/" chk=000211717.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 000211717 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 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 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 2 3 4 4 4 5 5 5 6 6 6 8 8 10 10 10 11 11 12 12 13 13 13 14 15 16 16 16 5 9 9 7 7 8 9 6 7 17 10 18 19 11 12 20 21 22 14 23 15 24 14 15 16 25 26 27 28 29 1.8243 1.7777 1.61 1.2026 1.4467 1.4584 1.3906 1.5263 1.5188 1.1206 1.5239 1.1108 1.1148 1.4024 1.4027 1.0977 1.0965 1.0981 1.3953 1.0892 1.395 1.0897 1.405 1.4053 1.4933 1.0891 1.0891 1.1008 1.0985 1.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 7 7 8 1 1 1 6 6 7 5 5 5 10 10 18 3 3 4 4 4 11 1 1 2 6 6 6 20 20 21 8 8 14 8 8 15 14 14 15 11 11 13 12 12 13 13 13 13 27 27 28 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 9 8 9 9 6 7 17 7 17 17 10 18 19 18 19 19 4 5 5 11 12 12 2 4 4 20 21 22 21 22 22 14 23 23 15 24 24 15 16 16 13 25 25 13 26 26 27 28 29 28 29 29 95.3519 120.7091 118.0921 121.1983 110.5894 106.1843 108.8115 111.6809 110.4328 109.012 112.1627 110.6764 108.7436 109.9581 109.6178 105.4518 121.9064 126.6516 111.4392 119.1599 119.4824 121.3561 123.831 108.929 127.2398 112.2071 112.1793 110.7648 107.5383 106.7919 107.0603 118.9864 120.6321 120.381 118.9522 120.685 120.3611 119.5732 120.2033 120.2192 120.5494 119.4766 119.974 120.5821 119.4656 119.9522 110.6666 112.3781 112.4064 107.1206 107.1318 106.8254 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 5 5 8 8 9 9 7 7 9 9 7 7 8 8 1 1 1 7 7 7 17 17 17 1 1 6 6 17 17 5 5 5 18 18 18 19 19 19 4 4 12 12 4 4 11 11 8 8 23 23 8 8 24 24 15 15 16 16 14 14 16 16 14 14 14 15 15 15 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 5 5 5 9 9 7 7 7 7 8 8 8 8 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 16 16 16 16 16 16 6 7 17 2 4 3 5 3 5 11 12 11 12 1 2 1 2 10 18 19 10 18 19 10 18 19 3 4 3 4 3 4 20 21 22 20 21 22 20 21 22 14 23 14 23 15 24 15 24 13 25 13 25 13 26 13 26 11 25 11 25 12 26 12 26 27 28 29 27 28 29 121.8834 0.5538 -116.6539 179.3522 -0.478 -0.6513 179.9095 179.6128 0.1736 70.9951 -108.563 -109.2773 71.1646 0.2561 -179.5667 -179.4785 0.6988 70.8811 -52.3259 -167.716 -171.0999 65.6931 -49.697 -49.619 -172.8259 71.7839 -179.9028 -0.4963 59.4706 -121.1229 -62.8291 116.5775 -63.4233 57.7696 177.3341 60.1868 -178.6203 -59.0558 175.677 -63.1301 56.4344 -179.5025 0.2488 0.047 179.7983 179.6882 -0.786 0.1401 179.6659 -0.2374 179.7901 -179.9894 0.0381 -0.1386 179.8002 -179.666 0.2728 0.2391 -179.7885 179.4781 -0.5496 -0.0477 -179.9863 -179.2866 0.7749 -89.0937 30.6129 151.1666 90.1404 -150.1531 -29.5994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 174 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= 8515 NPrTT= 41989 LenC2= 7511 LenP2D= 23892. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.93D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00274 0.00415 0.00447 0.00534 0.00826 0.01177 0.01396 0.01541 0.01726 0.02027 0.02071 0.02074 0.02095 0.02098 0.02112 0.02116 0.02853 0.03651 0.04220 0.04402 0.04881 0.05517 0.05615 0.05642 0.07154 0.07285 0.07914 0.08343 0.12214 0.14609 0.15402 0.15962 0.15999 0.16000 0.16000 0.16002 0.16007 0.16016 0.16030 0.16137 0.16383 0.21701 0.22004 0.22027 0.22353 0.23010 0.24346 0.24824 0.24994 0.25095 0.25128 0.25286 0.26066 0.29523 0.30071 0.30433 0.31647 0.32131 0.32544 0.33437 0.33621 0.33846 0.33872 0.33908 0.34053 0.34226 0.34851 0.34903 0.34918 0.34978 0.35624 0.37283 0.41396 0.41642 0.42445 0.44972 0.45363 0.45633 0.46829 0.51136 0.92706 RFO step: Lambda=-5.56385292D-08. 1 2 0.00062648 0.00000017 0.00000019 0.00000015 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 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 3.59651 3.45025 3.17389 2.36826 2.69533 2.74851 2.66827 2.92037 2.89367 2.08830 2.91225 2.09030 2.09233 2.66548 2.66634 2.08941 2.09024 2.08669 2.66513 2.06790 2.66426 2.06741 2.68094 2.68198 2.86897 2.07149 2.07155 2.09275 2.08632 2.08609 1.61427 2.09088 2.06124 2.13099 1.96967 1.85262 1.86922 1.95400 1.92071 1.89358 1.96837 1.90556 1.86613 1.92576 1.92446 1.87011 2.16297 2.14858 1.97154 2.08501 2.09385 2.10420 2.13603 1.92475 2.22233 1.94499 1.94100 1.92883 1.88587 1.87926 1.88139 2.08430 2.09540 2.10348 2.08383 2.09479 2.10451 2.06289 2.10952 2.11060 2.11535 2.08226 2.08557 2.11577 2.08180 2.08561 1.93535 1.94654 1.94760 1.87189 1.87265 1.88636 2.14210 -0.00441 -2.02477 3.11931 -0.00999 -0.00146 3.12564 3.12761 -0.02847 1.08671 -2.03840 -2.04185 1.11622 0.02414 -3.10439 -3.13027 0.02438 1.14821 -0.99920 -3.01687 -3.04599 1.08979 -0.92788 -0.93863 -3.08604 1.17947 -3.13791 0.01804 0.98892 -2.13832 -1.13411 2.02184 -1.07874 1.02669 3.11560 1.05737 -3.12039 -1.03147 3.11979 -1.05797 1.03094 -3.12696 0.01226 -0.00195 3.13728 3.13103 -0.02255 0.00610 3.13571 -0.00054 -3.13995 -3.13976 0.00403 -0.00789 3.13315 -3.13743 0.00362 -0.00114 3.13826 3.12078 -0.02300 0.00540 -3.13564 -3.11651 0.02563 -1.55286 0.53205 2.64374 1.56852 -2.62975 -0.51806 -0.00007 0.00004 0.00000 -0.00001 -0.00002 0.00001 -0.00012 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00034 0.00024 0.00014 -0.00005 0.00003 -0.00009 -0.00028 0.00013 0.00000 0.00003 0.00000 -0.00001 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00004 0.00001 -0.00004 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00011 0.00007 0.00016 -0.00017 -0.00008 -0.00008 -0.00006 0.00000 -0.00011 0.00001 0.00003 0.00013 -0.00007 0.00011 -0.00004 0.00002 -0.00001 -0.00002 0.00002 -0.00001 -0.00002 -0.00006 -0.00001 -0.00001 0.00002 0.00004 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00005 -0.00001 -0.00003 0.00003 0.00002 0.00005 -0.00020 -0.00011 -0.00012 0.00003 0.00022 -0.00011 0.00015 -0.00005 0.00021 0.00107 0.00108 0.00101 0.00101 -0.00029 -0.00009 -0.00023 -0.00003 -0.00030 -0.00028 -0.00037 -0.00025 -0.00023 -0.00032 -0.00051 -0.00049 -0.00059 0.00023 -0.00003 0.00015 -0.00011 0.00041 0.00015 -0.00003 -0.00005 -0.00004 -0.00006 -0.00007 -0.00007 0.00013 0.00011 0.00012 0.00006 0.00011 0.00005 0.00011 -0.00005 -0.00012 -0.00004 -0.00011 -0.00001 -0.00001 -0.00007 -0.00006 0.00000 -0.00003 0.00007 0.00005 -0.00003 -0.00004 -0.00004 -0.00005 0.00004 0.00006 0.00005 0.00007 -0.00026 -0.00027 -0.00024 -0.00027 -0.00028 -0.00024 -0.00015 0.00003 -0.00006 0.00000 0.00003 0.00010 -0.00009 0.00001 -0.00005 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00004 -0.00004 0.00008 -0.00004 -0.00001 0.00008 -0.00006 -0.00004 0.00009 0.00000 -0.00003 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00004 0.00003 -0.00002 0.00003 -0.00002 -0.00019 -0.00001 0.00019 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 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-0.00103 -0.00102 -0.00099 -0.00104 -0.00103 -0.00100 3.59602 3.45052 3.17398 2.36822 2.69539 2.74852 2.66789 2.92051 2.89361 2.08832 2.91226 2.09028 2.09231 2.66547 2.66634 2.08938 2.09022 2.08667 2.66510 2.06790 2.66421 2.06741 2.68091 2.68196 2.86895 2.07148 2.07154 2.09273 2.08629 2.08607 1.61426 2.09084 2.06121 2.13106 1.96973 1.85269 1.86946 1.95377 1.92059 1.89358 1.96832 1.90553 1.86601 1.92578 1.92451 1.87024 2.16291 2.14865 1.97154 2.08502 2.09388 2.10417 2.13587 1.92474 2.22250 1.94495 1.94099 1.92880 1.88591 1.87930 1.88140 2.08432 2.09540 2.10347 2.08384 2.09478 2.10450 2.06290 2.10954 2.11058 2.11534 2.08225 2.08559 2.11577 2.08179 2.08562 1.93528 1.94653 1.94756 1.87194 1.87267 1.88641 2.14179 -0.00451 -2.02501 3.11924 -0.00990 -0.00161 3.12567 3.12741 -0.02850 1.08751 -2.03753 -2.04099 1.11715 0.02409 -3.10428 -3.13038 0.02444 1.14795 -0.99943 -3.01718 -3.04629 1.08952 -0.92823 -0.93916 -3.08653 1.17890 -3.13764 0.01813 0.98920 -2.13821 -1.13353 2.02224 -1.07871 1.02674 3.11563 1.05734 -3.12040 -1.03150 3.11996 -1.05777 1.03112 -3.12694 0.01238 -0.00199 3.13732 3.13093 -0.02262 0.00608 3.13571 -0.00045 -3.13989 -3.13975 0.00399 -0.00784 3.13318 -3.13741 0.00362 -0.00121 3.13823 3.12071 -0.02304 0.00539 -3.13563 -3.11651 0.02566 -1.55390 0.53103 2.64275 1.56748 -2.63078 -0.51906 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000014 0.002392 0.000626 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.029731e-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 2 3 4 4 4 5 5 5 6 6 6 8 8 10 10 10 11 11 12 12 13 13 13 14 15 16 16 16 5 9 9 7 7 8 9 6 7 17 10 18 19 11 12 20 21 22 14 23 15 24 14 15 16 25 26 27 28 29 1.9032 1.8258 1.6795 1.2532 1.4263 1.4544 1.412 1.5454 1.5313 1.1051 1.5411 1.1061 1.1072 1.4105 1.411 1.1057 1.1061 1.1042 1.4103 1.0943 1.4099 1.094 1.4187 1.4192 1.5182 1.0962 1.0962 1.1074 1.104 1.1039 -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 = -0.0001|-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 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 5 7 7 8 1 1 1 6 6 7 5 5 5 10 10 18 3 3 4 4 4 11 1 1 2 6 6 6 20 20 21 8 8 14 8 8 15 14 14 15 11 11 13 12 12 13 13 13 13 27 27 28 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 9 8 9 9 6 7 17 7 17 17 10 18 19 18 19 19 4 5 5 11 12 12 2 4 4 20 21 22 21 22 22 14 23 23 15 24 24 15 16 16 13 25 25 13 26 26 27 28 29 28 29 29 92.491 119.7985 118.1005 122.097 112.8535 106.1476 107.0984 111.9558 110.0485 108.4939 112.7794 109.1803 106.9215 110.3378 110.2633 107.1493 123.9289 123.1047 112.9609 119.4625 119.9688 120.5619 122.3857 110.2801 127.3299 111.4399 111.2113 110.5139 108.0523 107.6739 107.7957 119.4217 120.0578 120.5204 119.3945 120.0224 120.5795 118.195 120.8665 120.9287 121.2006 119.3048 119.4945 121.2249 119.2785 119.4966 110.8873 111.5284 111.589 107.2514 107.2951 108.0806 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 5 5 8 8 9 9 7 7 9 9 7 7 8 8 1 1 1 7 7 7 17 17 17 1 1 6 6 17 17 5 5 5 18 18 18 19 19 19 4 4 12 12 4 4 11 11 8 8 23 23 8 8 24 24 15 15 16 16 14 14 16 16 14 14 14 15 15 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 5 5 5 9 9 7 7 7 7 8 8 8 8 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 16 16 16 16 16 6 7 17 2 4 3 5 3 5 11 12 11 12 1 2 1 2 10 18 19 10 18 19 10 18 19 3 4 3 4 3 4 20 21 22 20 21 22 20 21 22 14 23 14 23 15 24 15 24 13 25 13 25 13 26 13 26 11 25 11 25 12 26 12 26 27 28 29 27 28 122.7332 -0.2528 -116.0105 178.7233 -0.5724 -0.0838 179.0858 179.1991 -1.6312 62.2641 -116.7917 -116.9893 63.955 1.3833 -177.8687 -179.3512 1.3968 65.7875 -57.2499 -172.8539 -174.5224 62.4402 -53.1638 -53.7797 -176.8172 67.5789 -179.7889 1.0336 56.661 -122.5165 -64.9795 115.843 -61.8072 58.8249 178.5107 60.5829 -178.7849 -59.0991 178.7506 -60.6172 59.0686 -179.1616 0.7026 -0.1116 179.7527 179.3948 -1.2919 0.3496 179.6628 -0.0311 -179.9057 -179.8947 0.2307 -0.4523 179.5165 -179.7616 0.2071 -0.0655 179.8089 178.8077 -1.3179 0.3095 -179.6592 -178.563 1.4683 -88.9726 30.4844 151.4752 89.8697 -150.6733 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 238.26449999999988 AuxInfo=1/0/N:10,16,6,14,15,11,12,13,8,5,7,9,4,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.1,15.1/rA:29SS1O1NCCC3C3C3CC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s1;s5;s3s4s5;s4;s1s2s4;s6;s8;s8;;s11s13;s12s13;s13;s5;s6;s6;s10;s10;s10;s11;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.989875 0.000000 3.862246 4.998925 0.000000 2.588010 2.689961 2.319191 0.000000 1.824263 4.246809 2.435908 2.450708 0.000000 2.759677 5.280846 3.065169 3.552330 1.526287 0.000000 2.679375 3.977820 1.202642 1.446750 1.518757 2.519708 0.000000 3.999033 3.120615 2.836766 1.458391 3.828824 4.820353 2.524873 0.000000 1.777675 1.610049 3.541830 1.390616 2.663271 3.772312 2.433442 2.482296 0.000000 3.294215 6.165736 4.453878 4.837571 2.531163 1.523929 3.873886 6.201048 4.765316 0.000000 4.899171 4.001275 3.223349 2.467090 4.570099 5.717391 3.217480 1.402356 3.473855 7.057164 0.000000 4.763494 3.437274 3.756183 2.471450 4.743667 5.448693 3.513300 1.402700 3.193694 6.869138 2.445678 0.000000 6.755891 5.144528 4.991366 4.247408 6.558939 7.438611 5.134692 2.789037 5.112347 8.889943 2.431771 2.432205 0.000000 6.227813 4.932419 4.333731 3.741573 5.918250 6.976910 4.506125 2.410361 4.691598 8.368790 1.395282 2.808508 1.404961 0.000000 6.121499 4.487632 4.742123 3.743943 6.052566 6.760785 4.720976 2.409974 4.488118 8.212505 2.807803 1.394981 1.405305 2.428511 0.000000 8.242151 6.472299 6.346302 5.740674 8.035581 8.880088 6.590017 4.282333 6.577045 10.348762 3.797579 3.797923 1.493342 2.512956 2.513452 0.000000 2.429419 4.913095 2.808704 3.167546 1.120607 2.186211 2.161306 4.468178 3.386950 2.717761 4.926435 5.560766 7.123729 6.295926 6.800543 8.578658 0.000000 2.894970 5.027404 3.429071 3.543917 2.181917 1.110824 2.830686 4.710742 3.670907 2.170696 5.808988 5.062197 7.240657 6.984648 6.382230 8.657856 3.111786 0.000000 3.732916 6.051371 2.751952 3.945822 2.160037 1.114778 2.675769 5.020579 4.492753 2.169296 5.792058 5.641393 7.442550 6.969897 6.847447 8.823902 2.589003 1.771019 0.000000 2.935885 5.805661 5.076311 4.971832 2.840530 2.189023 4.280026 6.394170 4.585482 1.097704 7.318589 7.025882 9.145131 8.653313 8.409001 10.624932 3.088516 2.537890 3.100666 0.000000 3.732694 6.683829 4.631645 5.242347 2.795817 2.187794 4.158474 6.605056 5.238729 1.096546 7.280363 7.439885 9.288362 8.619039 8.753828 10.744387 2.520323 3.099951 2.552642 1.769975 0.000000 4.264175 7.029514 5.115489 5.675385 3.485293 2.171372 4.678018 6.971535 5.660443 1.098131 7.885047 7.507806 9.577690 9.147069 8.827077 11.006463 3.734211 2.509403 2.489479 1.762762 1.764894 0.000000 4.793596 4.316829 3.148139 2.689049 4.356229 5.641225 3.151805 2.170133 3.626674 6.865382 1.089193 3.432139 3.420174 2.161100 3.896987 4.672679 4.465982 5.934412 5.705996 7.147162 6.929159 7.760806 0.000000 4.544354 3.341322 4.067237 2.697146 4.675993 5.152806 3.672578 2.171406 3.135349 6.522128 3.432894 1.089679 3.420857 3.898173 2.161021 4.673137 5.635195 4.568988 5.437586 6.608386 7.226308 7.071123 4.332264 0.000000 7.020028 5.783081 4.982704 4.615918 6.642699 7.763906 5.256750 3.397909 5.553911 9.117963 2.151359 3.897578 2.165386 1.089073 3.416653 2.722575 6.874788 7.874239 7.701121 9.435049 9.266595 9.924239 2.482050 4.987245 0.000000 6.851748 5.096889 5.606922 4.619679 6.855440 7.417514 5.583118 3.397660 5.245970 8.862906 3.896915 2.151006 2.165497 3.416492 1.089114 2.722898 7.682938 6.906837 7.505113 9.034537 9.489840 9.396342 4.986101 2.481510 4.318221 0.000000 8.770282 7.269351 6.437721 6.206874 8.357074 9.087962 6.863088 4.777221 7.190283 10.588762 4.285399 4.290122 2.145274 3.032607 3.040606 1.100810 8.888351 8.876988 8.899854 10.964847 10.970514 11.178566 5.115619 5.124321 3.140256 3.154710 0.000000 8.705753 6.856130 6.881515 6.245550 8.538633 9.509241 7.112429 4.811937 7.033523 10.942915 4.063159 4.561699 2.164710 2.690543 3.391871 1.098534 8.976345 9.376357 9.472184 11.200476 11.260906 11.665770 4.767500 5.507823 2.494419 3.714886 1.769335 0.000000 8.652742 6.636991 7.070052 6.247100 8.605561 9.392447 7.210898 4.812282 6.939478 10.854419 4.563501 4.061612 2.165037 3.394805 2.687464 1.098510 9.238657 9.056526 9.402636 11.063782 11.333895 11.482271 5.511113 4.763911 3.720339 2.486809 1.769443 1.764116 0.000000 0.8743903 0.2507646 0.2132576 -10.00650 -9.96251 -9.95612 -9.92187 -9.92165 -9.91644 -9.91633 -9.90946 -9.90935 -9.89663 -9.89389 -7.71714 -7.65802 -5.73981 -5.73460 -5.72680 -5.68056 -5.67528 -5.66796 -1.01845 -0.92041 -0.80690 -0.78161 -0.74698 -0.71458 -0.69579 -0.69176 -0.63782 -0.63440 -0.58358 -0.56587 -0.56129 -0.54967 -0.51715 -0.46826 -0.45797 -0.43928 -0.42797 -0.42136 -0.40468 -0.39893 -0.39011 -0.38890 -0.38282 -0.37601 -0.35563 -0.35100 -0.34321 -0.34010 -0.33658 -0.32730 -0.32497 -0.32026 -0.31159 -0.30208 -0.25007 -0.24530 -0.23773 -0.22430 -0.21616 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194 195 196 197 198 199 200 201 202 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 0.74108 1.22729 0.97840 1.00690 1.08714 0.85044 1.79356 1.79373 1.80891 0.21097 0.21133 0.20888 0.64561 0.64501 0.83799 0.38554 0.37843 0.84157 0.74102 1.22738 0.97721 1.00873 1.07478 0.84083 1.80513 1.79579 1.79690 0.21003 0.21216 0.21196 0.78429 0.65619 0.66726 0.69800 0.40976 0.67790 1.13245 0.85918 0.97717 0.83310 1.28933 1.10617 1.01314 0.37580 0.22112 0.33178 1.15924 0.83091 0.82426 0.73850 0.97304 0.98457 1.11973 0.16465 0.02675 0.41284 1.17428 0.81398 0.71265 0.78236 0.89705 0.83155 0.92290 0.11288 0.12142 0.25194 1.17428 0.81427 0.72569 0.59253 0.86465 0.93927 0.85967 0.03270 0.21726 0.11127 1.17452 0.81389 0.79487 0.19731 0.89732 0.85196 0.74925 0.08217 0.04672 0.12918 1.17434 0.81405 0.75997 0.33058 0.77813 0.88901 0.91660 -0.16044 0.10150 -0.09636 1.17446 0.81407 0.78563 0.63294 0.89842 0.91055 0.78049 0.22167 0.15207 0.28721 1.17421 0.81435 0.72540 0.68163 0.86714 0.93082 0.92755 0.12623 0.21918 0.22306 1.17437 0.81399 0.75641 0.52702 0.92832 0.81483 0.88335 0.07130 0.18796 0.18472 1.17437 0.81400 0.75757 0.51329 0.93254 0.81823 0.87401 0.08885 0.21291 0.13867 1.17440 0.81402 0.76217 0.36439 0.91034 0.80491 0.87228 -0.12708 0.05702 -0.10900 1.17436 0.81403 0.75240 0.54125 0.92114 0.82427 0.88551 0.11174 0.21846 0.14373 1.17436 0.81404 0.75240 0.54079 0.91906 0.82355 0.88834 0.09177 0.19496 0.18421 1.17416 0.81431 0.72457 0.72394 0.88242 0.93297 0.93639 0.14439 0.23925 0.24757 0.49889 0.19428 0.50876 0.25853 0.50713 0.24994 0.51255 0.25559 0.51351 0.26967 0.51260 0.25483 0.51595 0.23804 0.51544 0.22724 0.51854 0.24125 0.51856 0.24124 0.50879 0.25067 0.51211 0.25866 0.51217 0.25842 -0.1104 1.9596 0.9871 2.1969 -86.5244 -122.4854 -105.1917 2.9746 0.5571 -9.0436 18.2094 -17.7516 -0.4578 2.9746 0.5571 -9.0436 -90.7601 69.1105 72.3956 -36.2530 50.8074 34.8619 -30.4220 29.2540 28.3147 3.5157 -4902.8554 -1318.2914 -545.7664 115.8792 80.5055 92.4252 -163.6383 80.2530 -162.5123 -1100.0196 -946.5443 -292.1611 -83.5762 28.2372 40.7248 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 0 238.26449999999988 AuxInfo=1/0/N:10,16,6,14,15,11,12,13,8,5,7,9,4,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.1,15.1/rA:29SS1O1NCCC3C3C3CC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s1;s5;s3s4s5;s4;s1s2s4;s6;s8;s8;;s11s13;s12s13;s13;s5;s6;s6;s10;s10;s10;s11;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.072353 0.000000 3.977131 5.129658 0.000000 2.667271 2.773222 2.366508 0.000000 1.903192 4.347940 2.451853 2.466398 0.000000 2.880095 5.440057 3.050646 3.592715 1.545392 0.000000 2.754614 4.043396 1.253231 1.426306 1.531262 2.550010 0.000000 4.075589 3.205118 2.857264 1.454450 3.831780 4.836727 2.492311 0.000000 1.825793 1.679550 3.607186 1.411985 2.694014 3.851620 2.434182 2.508300 0.000000 3.369310 6.304528 4.478991 4.885769 2.570497 1.541098 3.927149 6.231861 4.832372 0.000000 5.009757 4.185402 3.111692 2.474480 4.541514 5.662614 3.128559 1.410510 3.559993 7.045719 0.000000 4.827301 3.411731 3.876554 2.481226 4.793712 5.544185 3.551856 1.410964 3.179038 6.953769 2.450357 0.000000 6.883592 5.263264 5.017174 4.292555 6.600412 7.476233 5.143201 2.838190 5.191376 8.948758 2.464691 2.465066 0.000000 6.350176 5.109060 4.253201 3.764126 5.909708 6.939012 4.449079 2.435768 4.782521 8.370898 1.410328 2.820775 1.418692 0.000000 6.207050 4.497974 4.839276 3.767988 6.104754 6.844432 4.755101 2.435424 4.506171 8.294944 2.820200 1.409866 1.419244 2.435070 0.000000 8.396016 6.616182 6.384660 5.810466 8.097576 8.931373 6.620304 4.356221 6.683587 10.422794 3.856316 3.856968 1.518192 2.554919 2.556179 0.000000 2.465779 4.976478 2.802771 3.157188 1.105078 2.186399 2.153945 4.447002 3.384820 2.776413 4.877257 5.581861 7.141120 6.266062 6.825669 8.617027 0.000000 3.032582 5.201083 3.360918 3.553806 2.176008 1.106139 2.809355 4.690606 3.751465 2.187111 5.717456 5.125367 7.235556 6.905845 6.428584 8.664851 3.093256 0.000000 3.831444 6.198834 2.710390 3.975973 2.147140 1.107213 2.699942 5.028852 4.557385 2.186966 5.678269 5.774200 7.466537 6.878984 6.959688 8.859008 2.531333 1.780932 0.000000 2.962862 5.905044 5.086761 4.987487 2.858970 2.200717 4.299582 6.395951 4.616631 1.105670 7.314264 7.050690 9.182248 8.659972 8.440161 10.680554 3.144018 2.552217 3.114224 0.000000 3.776608 6.800463 4.675614 5.293321 2.832349 2.198171 4.223690 6.644331 5.291288 1.106109 7.278363 7.533300 9.361259 8.633299 8.848693 10.834444 2.585285 3.112344 2.548667 1.789960 0.000000 4.353477 7.182370 5.126571 5.723204 3.525442 2.187920 4.730381 6.996715 5.736829 1.104230 7.849775 7.600720 9.620639 9.122077 8.911243 11.060051 3.791288 2.528093 2.527308 1.784142 1.785883 0.000000 4.912248 4.552580 2.934962 2.693007 4.291083 5.528549 3.011539 2.175592 3.737523 6.813950 1.094286 3.440315 3.456063 2.180367 3.914480 4.734072 4.380321 5.794056 5.495140 7.129983 6.882828 7.676715 0.000000 4.574889 3.203235 4.256623 2.703152 4.753510 5.314850 3.754331 2.175408 3.065159 6.646860 3.439757 1.094029 3.456587 3.914782 2.180367 4.735300 5.679126 4.715173 5.674071 6.643988 7.354827 7.222384 4.340875 0.000000 7.152968 5.998540 4.850697 4.640988 6.617562 7.690301 5.179646 3.426416 5.664162 9.094818 2.168877 3.916944 2.178449 1.096187 3.431212 2.759564 6.828342 7.762236 7.548471 9.435163 9.253978 9.864229 2.502628 5.010938 0.000000 6.925290 5.050251 5.748179 4.646717 6.926546 7.538558 5.644247 3.426081 5.244303 8.970652 3.916389 2.168203 2.178992 3.431161 1.096217 2.761484 7.726224 6.994257 7.680382 9.073606 9.610576 9.515400 5.010661 2.502589 4.341306 0.000000 8.915048 7.398543 6.487195 6.275124 8.415015 9.111475 6.902730 4.851447 7.285500 10.636538 4.345952 4.349971 2.174902 3.079363 3.087012 1.107437 8.940376 8.832800 8.918108 10.988710 11.052833 11.194307 5.179180 5.187402 3.186252 3.200071 0.000000 8.864408 7.042286 6.859612 6.306418 8.576190 9.529638 7.107002 4.876013 7.154954 10.995221 4.111977 4.613285 2.180357 2.722293 3.428458 1.104034 8.982365 9.363890 9.448516 11.253874 11.319588 11.693804 4.818880 5.564514 2.519975 3.753708 1.780590 0.000000 8.792323 6.735581 7.136544 6.309563 8.676002 9.477940 7.250473 4.877221 7.025525 10.952042 4.614764 4.112393 2.181018 3.430352 2.721616 1.103909 9.277135 9.109549 9.489108 11.130907 11.440261 11.572171 5.566944 4.818474 3.756523 2.516870 1.780988 1.787176 0.000000 0.8225537 0.2479188 0.2070079 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= 197 197 197 197 197 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 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= 8515 NPrTT= 41989 LenC2= 7478 LenP2D= 23736. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 7.27D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 197 197 197 197 197 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1389.90808856541 -1389.76042788720 0.147660678207 -1390.09413876786 -0.333710880655 -1390.13308000695 -0.038941239095 -1390.23207247482 -0.098992467872 -1390.23747849879 -0.005406023973 -1390.23879082349 -0.001312324692 -1390.23902135031 -0.000230526824 -1390.23903536972 -0.000014019413 -1390.23913798527 -0.000102615542 -1390.23913699372 0.000000991546 -1390.23913838166 -0.000001387940 -1390.23913847991 -0.000000098252 -1390.23913857386 -0.000000093953 -1390.23913857850 -0.000000004638 -1390.23913857879 -0.000000000287 -1390.23913857884 -0.000000000051 -1390.23913857885 -0.000000000006 -1390.23913858 18 1.386036701403e+03 -5.860155258855e+03 1.791197899754e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.34476010e-02 7.70957707e-01 3.88344908e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.025962157 -0.027356811 -0.013639128 -0.025704688 -0.048393915 -0.011068811 -0.017478921 0.068239738 0.020731397 -0.005498570 0.011439781 0.004645324 0.002155942 0.017558290 -0.003831831 0.000654553 0.011851247 0.014557774 0.001150324 -0.061732239 -0.021250922 0.014859333 0.000798593 -0.001573873 0.010994689 0.033219965 0.008464116 0.007628451 -0.001624594 0.003127299 0.006713751 0.001627002 -0.002374258 0.006517488 -0.001784944 0.002240445 -0.005674225 -0.000715205 -0.000359312 -0.002413829 0.002373135 -0.002927256 -0.001612057 -0.002138384 0.003518763 -0.012511661 0.001209002 0.001427190 -0.003960027 -0.003520825 0.007973219 -0.001006479 0.000019913 -0.003830937 0.000207843 -0.002714692 -0.003602820 -0.000103957 -0.005281015 -0.001934934 0.000440943 0.004385779 -0.004766232 0.002022472 0.000899864 0.003830425 0.002912258 0.000762571 -0.002422515 0.002922758 -0.001376608 0.001130842 -0.003141664 0.002036930 -0.002729998 -0.002806460 -0.001836133 0.003127961 -0.001847840 0.003560281 0.002429401 -0.000875121 0.001381167 -0.003684272 -0.000507466 -0.002887896 0.002792940 0.068239738 0.014192661 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1390.25310711555 -1390.25316833792 -0.000061222362 -1390.25316625680 0.000002081119 -1390.25316874019 -0.000002483390 -1390.25316876895 -0.000000028763 -1390.25316878745 -0.000000018498 -1390.25316878921 -0.000000001766 -1390.25316878935 -0.000000000136 -1390.25316878936 -0.000000000007 -1390.25316878936 0.000000000001 -1390.25316879 10 1.385151595146e+03 -5.822313913298e+03 1.772783362809e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 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AuxInfo=1/0/N:10,16,6,14,15,11,12,13,8,5,7,9,4,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.1,15.1/rA:29SS1O1NCCC3C3C3CC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s1;s5;s3s4s5;s4;s1s2s4;s6;s8;s8;;s11s13;s12s13;s13;s5;s6;s6;s10;s10;s10;s11;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000211717 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H13NOS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.26449999999988 0 1 AuxInfo=1/0/N:10,16,6,14,15,11,12,13,8,5,7,9,4,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.1,15.1/rA:29SS1O1NCCC3C3C3CC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s1;s5;s3s4s5;s4;s1s2s4;s6;s8;s8;;s11s13;s12s13;s13;s5;s6;s6;s10;s10;s10;s11;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12255.inp" -scrdir="/scratch/" chk=000211717-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 000211717 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 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 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| 0.000146 0.000037 0.125679 0.031601 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.719072e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1274.1258136425 202 460 202 66 66 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 0 238.26449999999988 AuxInfo=1/0/N:10,16,6,14,15,11,12,13,8,5,7,9,4,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.1,15.1/rA:29SS1O1NCCC3C3C3CC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s1;s5;s3s4s5;s4;s1s2s4;s6;s8;s8;;s11s13;s12s13;s13;s5;s6;s6;s10;s10;s10;s11;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.072354 0.000000 3.977130 5.129658 0.000000 2.667271 2.773222 2.366507 0.000000 1.903191 4.347939 2.451853 2.466398 0.000000 2.880094 5.440057 3.050645 3.592715 1.545392 0.000000 2.754614 4.043396 1.253231 1.426305 1.531262 2.550010 0.000000 4.075590 3.205118 2.857264 1.454450 3.831780 4.836727 2.492310 0.000000 1.825794 1.679550 3.607185 1.411985 2.694013 3.851620 2.434181 2.508300 0.000000 3.369310 6.304528 4.478991 4.885770 2.570497 1.541098 3.927150 6.231861 4.832372 0.000000 5.009757 4.185402 3.111691 2.474480 4.541514 5.662614 3.128559 1.410510 3.559993 7.045719 0.000000 4.827301 3.411731 3.876554 2.481227 4.793712 5.544185 3.551855 1.410964 3.179038 6.953769 2.450357 0.000000 6.883592 5.263263 5.017174 4.292555 6.600412 7.476233 5.143201 2.838190 5.191376 8.948758 2.464692 2.465066 0.000000 6.350176 5.109059 4.253201 3.764127 5.909708 6.939011 4.449079 2.435768 4.782520 8.370899 1.410328 2.820775 1.418691 0.000000 6.207051 4.497974 4.839276 3.767989 6.104754 6.844432 4.755101 2.435424 4.506171 8.294945 2.820200 1.409867 1.419243 2.435069 0.000000 8.396016 6.616182 6.384660 5.810466 8.097576 8.931372 6.620304 4.356221 6.683587 10.422794 3.856317 3.856968 1.518193 2.554919 2.556179 0.000000 2.465778 4.976478 2.802771 3.157188 1.105079 2.186399 2.153946 4.447002 3.384820 2.776413 4.877256 5.581862 7.141120 6.266062 6.825670 8.617028 0.000000 3.032581 5.201083 3.360918 3.553807 2.176008 1.106139 2.809355 4.690606 3.751465 2.187111 5.717455 5.125368 7.235556 6.905845 6.428584 8.664852 3.093256 0.000000 3.831443 6.198834 2.710390 3.975973 2.147140 1.107212 2.699942 5.028851 4.557385 2.186967 5.678268 5.774200 7.466536 6.878984 6.959688 8.859008 2.531334 1.780932 0.000000 2.962861 5.905044 5.086761 4.987487 2.858969 2.200718 4.299582 6.395952 4.616632 1.105669 7.314264 7.050690 9.182248 8.659973 8.440162 10.680555 3.144018 2.552217 3.114225 0.000000 3.776607 6.800463 4.675614 5.293321 2.832349 2.198171 4.223691 6.644331 5.291287 1.106109 7.278363 7.533300 9.361259 8.633299 8.848693 10.834444 2.585285 3.112344 2.548667 1.789960 0.000000 4.353476 7.182370 5.126571 5.723203 3.525442 2.187920 4.730381 6.996715 5.736828 1.104229 7.849775 7.600720 9.620639 9.122077 8.911243 11.060051 3.791288 2.528093 2.527309 1.784141 1.785883 0.000000 4.912248 4.552580 2.934962 2.693007 4.291084 5.528549 3.011539 2.175592 3.737523 6.813950 1.094286 3.440315 3.456063 2.180368 3.914479 4.734072 4.380321 5.794056 5.495140 7.129983 6.882827 7.676715 0.000000 4.574889 3.203234 4.256623 2.703152 4.753510 5.314850 3.754330 2.175407 3.065158 6.646860 3.439757 1.094028 3.456587 3.914781 2.180367 4.735299 5.679126 4.715174 5.674071 6.643988 7.354827 7.222384 4.340874 0.000000 7.152968 5.998540 4.850697 4.640988 6.617562 7.690301 5.179646 3.426416 5.664162 9.094818 2.168877 3.916944 2.178449 1.096187 3.431212 2.759565 6.828341 7.762236 7.548470 9.435163 9.253978 9.864229 2.502627 5.010938 0.000000 6.925290 5.050251 5.748179 4.646717 6.926546 7.538557 5.644247 3.426080 5.244303 8.970652 3.916390 2.168203 2.178993 3.431161 1.096218 2.761484 7.726224 6.994257 7.680382 9.073606 9.610576 9.515400 5.010661 2.502589 4.341307 0.000000 8.915048 7.398542 6.487194 6.275124 8.415015 9.111475 6.902729 4.851446 7.285500 10.636538 4.345952 4.349971 2.174902 3.079363 3.087011 1.107437 8.940376 8.832800 8.918107 10.988710 11.052832 11.194307 5.179180 5.187402 3.186252 3.200071 0.000000 8.864408 7.042286 6.859612 6.306418 8.576190 9.529638 7.107002 4.876013 7.154954 10.995221 4.111978 4.613285 2.180357 2.722293 3.428457 1.104034 8.982366 9.363890 9.448516 11.253875 11.319588 11.693804 4.818880 5.564514 2.519976 3.753708 1.780589 0.000000 8.792323 6.735580 7.136544 6.309563 8.676001 9.477940 7.250473 4.877221 7.025525 10.952042 4.614764 4.112392 2.181018 3.430352 2.721615 1.103908 9.277135 9.109549 9.489108 11.130907 11.440260 11.572171 5.566944 4.818474 3.756523 2.516870 1.780988 1.787176 0.000000 C12H13NOS2 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 0 238.26449999999988 AuxInfo=1/0/N:10,16,6,14,15,11,12,13,8,5,7,9,4,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.1,15.1/rA:29SS1O1NCCC3C3C3CC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s1;s5;s3s4s5;s4;s1s2s4;s6;s8;s8;;s11s13;s12s13;s13;s5;s6;s6;s10;s10;s10;s11;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8225538 0.2479188 0.2070079 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= 8515 NPrTT= 41989 LenC2= 7478 LenP2D= 23736. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 7.27D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 197 197 197 197 197 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1389.91443739141 -1389.32427418527 0.590163206145 -1389.90498764415 -0.580713458881 -1390.19113353778 -0.286145893637 -1390.19610699050 -0.004973452712 -1390.25087699632 -0.054770005827 -1390.25260719277 -0.001730196452 -1390.25310765088 -0.000500458106 -1390.25316454756 -0.000056896684 -1390.25316965803 -0.000005110461 -1390.25317413699 -0.000004478964 -1390.25314224871 0.000031888276 -1390.25314147052 0.000000778191 -1390.25314250604 -0.000001035522 -1390.25314269892 -0.000000192872 -1390.25314274971 -0.000000050795 -1390.25314275128 -0.000000001567 -1390.25314275143 -0.000000000152 -1390.25314275149 -0.000000000063 -1390.25314275149 -0.000000000001 -1390.25314275 20 1.385151778746e+03 -5.822314523854e+03 1.772783788714e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523144. IVT= 143776 IEndB= 143776 NGot= 939524096 MDV= 729183565 LenX= 729183565 LenY= 729142320 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= 20503 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388122. 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= 20503 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= 9.97D-15 1.11D-09 XBig12= 4.83D+02 1.31D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.97D-15 1.11D-09 XBig12= 1.92D+02 2.99D+00. 87 vectors produced by pass 2 Test12= 9.97D-15 1.11D-09 XBig12= 1.07D+00 1.15D-01. 87 vectors produced by pass 3 Test12= 9.97D-15 1.11D-09 XBig12= 8.62D-04 2.38D-03. 67 vectors produced by pass 4 Test12= 9.97D-15 1.11D-09 XBig12= 1.31D-07 2.42D-05. 11 vectors produced by pass 5 Test12= 9.97D-15 1.11D-09 XBig12= 9.15D-12 2.35D-07. 2 vectors produced by pass 6 Test12= 9.97D-15 1.11D-09 XBig12= 1.76D-15 6.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 428 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.376 9.077 171.200 4.063 11.488 117.393 405.376 40.884 412.325 17.168 47.028 224.712 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1647.100S 2017-11-19T08:01:56.000+01:00 -88.12081 -88.06134 -18.77682 -14.08676 -10.03881 -10.01913 -9.96765 -9.96040 -9.92718 -9.92313 -9.92008 -9.92004 -9.91352 -9.91347 -9.90071 -9.89904 -7.72204 -7.66328 -5.74473 -5.74026 -5.73196 -5.68650 -5.68071 -5.67340 -0.99255 -0.91644 -0.79844 -0.77188 -0.73658 -0.71063 -0.68992 -0.68678 -0.63684 -0.63215 -0.58778 -0.56653 -0.56070 -0.54815 -0.51372 -0.46235 -0.45319 -0.43539 -0.42803 -0.41668 -0.40195 -0.39875 -0.38813 -0.38600 -0.37971 -0.37524 -0.35271 -0.34785 -0.34379 -0.33675 -0.33299 -0.32566 -0.32419 -0.32068 -0.31070 -0.30426 -0.25158 -0.24482 -0.23412 -0.22462 -0.21720 -0.19562 -0.10140 -0.06088 -0.04668 -0.03836 -0.02446 0.00526 0.06739 0.07767 0.08129 0.08953 0.09458 0.10361 0.10508 0.12891 0.13137 0.13629 0.14122 0.14474 0.14919 0.15718 0.16400 0.16511 0.16864 0.17668 0.18806 0.18930 0.19570 0.20568 0.21932 0.24130 0.24507 0.24812 0.25646 0.26305 0.27170 0.27677 0.28820 0.28924 0.30740 0.31179 0.32063 0.32212 0.32427 0.33245 0.34081 0.34496 0.35062 0.36447 0.37635 0.38340 0.39032 0.39304 0.40671 0.40909 0.41556 0.42566 0.43123 0.44302 0.45507 0.47037 0.48234 0.49129 0.49584 0.50700 0.51515 0.53591 0.55023 0.56339 0.58728 0.60543 0.61336 0.62239 0.64246 0.65333 0.66605 0.67562 0.70470 0.71106 0.74123 0.75406 0.77533 0.80380 0.81852 0.83533 0.85300 0.88314 0.89442 0.92482 0.93562 0.94675 0.96407 0.97485 0.98006 0.99125 1.02524 1.04068 1.04491 1.07297 1.07495 1.07867 1.09654 1.13205 1.15467 1.17507 1.19130 1.23174 1.26379 1.34203 1.37428 1.44851 1.46430 1.68855 5.10695 5.10862 5.12451 5.16576 5.18902 5.23019 7.33257 7.48285 22.30180 22.40096 22.40511 22.51765 22.54479 22.57006 22.59922 22.60727 22.63843 22.64723 22.69257 22.77210 31.48718 41.53456 191.56490 191.74380 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 N C C C C C C C C C C C C H H H H H H H H H H H H H 0.304158 0.152991 -0.181621 -0.195806 -0.583853 -0.320329 0.259489 0.492190 -0.600762 -0.679558 -0.334387 -0.325532 0.450771 -0.376420 -0.371340 -0.805389 0.301690 0.228900 0.245968 0.227225 0.213119 0.230344 0.244748 0.258520 0.234574 0.234694 0.239855 0.227761 0.228001 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 S S O N C C C C C C C C C C C C 0.304158 0.152991 -0.181621 -0.195806 -0.282163 0.154539 0.259489 0.492190 -0.600762 -0.008870 -0.089640 -0.067012 0.450771 -0.141846 -0.136646 -0.109772 0.00000 7.58565107e-02 -8.05003446e-01 1.70272374e-01 2.39375907e+02 9.07701458e+00 1.71200276e+02 4.06255310e+00 1.14878698e+01 1.17393446e+02 -6.6655 0.0017 0.0028 0.0035 3.5956 7.9190 30.4083 34.3512 38.6687 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 30.2460 34.2329 38.6233 53.8575 62.2823 98.5043 123.6568 156.3021 170.9129 215.5487 231.4351 277.4218 298.9901 318.8420 354.0840 356.3839 399.1284 408.7254 419.8025 484.7320 505.5681 519.1469 549.4308 591.5354 636.9077 674.5311 707.3290 728.4087 742.2804 803.1932 816.1305 823.6932 838.1407 892.1038 946.0989 965.4896 970.1513 989.8850 1005.1283 1019.9041 1046.0558 1048.5952 1079.4924 1096.8466 1122.9096 1159.7204 1191.2333 1191.5678 1222.0349 1222.3021 1239.1045 1280.2825 1300.9099 1308.4928 1337.1920 1376.1130 1396.4309 1398.8696 1407.8584 1459.2832 1471.8287 1474.5757 1476.1890 1483.6187 1504.2892 1592.7977 1620.0652 1635.6597 2977.7324 2980.6605 2995.1041 3033.4174 3052.6983 3059.7182 3080.2186 3085.6917 3088.7886 3131.2073 3133.3454 3163.6134 3168.0359 1.1646 2.7562 4.4326 5.2870 7.9969 2.4758 6.2568 3.0897 4.6142 3.9002 1.4218 4.7169 5.5023 3.7621 4.4925 3.3816 9.7260 2.8669 5.2924 5.1523 6.6280 5.0208 7.5071 4.7863 6.6602 3.1039 4.1963 5.1077 4.0550 2.1166 1.7714 1.9140 1.2537 2.2512 1.5571 3.0287 1.3997 1.4248 5.6086 3.4263 1.5579 1.5707 1.9651 2.4327 1.2875 3.8915 1.2412 1.2969 4.7987 3.4889 1.3529 1.1587 5.2207 1.4172 1.4010 6.0369 1.2095 1.2203 3.1847 1.0719 1.0981 1.0552 1.0488 1.0474 2.7175 6.7273 6.7049 11.8583 1.0389 1.0363 1.0599 1.0863 1.0989 1.0948 1.1016 1.0990 1.0999 1.0894 1.0893 1.0957 1.0966 0.0006 0.0019 0.0039 0.0090 0.0183 0.0142 0.0564 0.0445 0.0794 0.1068 0.0449 0.2139 0.2898 0.2253 0.3319 0.2531 0.9129 0.2822 0.5495 0.7133 0.9981 0.7973 1.3352 0.9868 1.5918 0.8321 1.2370 1.5967 1.3164 0.8045 0.6951 0.7651 0.5189 1.0556 0.8212 1.6634 0.7762 0.8226 3.3385 2.0999 1.0044 1.0175 1.3492 1.7243 0.9565 3.0837 1.0378 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