Gaussian 09 GINC-KIMIK2027 CBGUSER 000210687 EM64L-G09RevD.01 20-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:11,6,16,14,15,12,13,8,10,5,7,9,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,11.3,12.3,14.1,15.1/rA:29SS1O1NCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1;s5;s3s4s5;s4;s1s2s4;s8;s6;s10;s10;s12;s13;s14s15;s5;s6;s6;s8;s8;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26668.inp" -scrdir="/scratch/" chk=000210687.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 000210687 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 8 10 10 11 11 11 12 12 13 13 14 14 15 15 16 5 9 9 7 7 8 9 6 7 17 11 18 19 10 20 21 12 13 22 23 24 14 25 15 26 16 27 16 28 29 1.8254 1.7788 1.6153 1.2057 1.4434 1.4948 1.3844 1.5261 1.5167 1.1211 1.5239 1.1109 1.1148 1.5088 1.1183 1.1164 1.4032 1.4012 1.0977 1.0966 1.0982 1.3965 1.0925 1.3983 1.0906 1.3994 1.0887 1.3982 1.0889 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 18 3 3 4 4 4 4 10 10 20 1 1 2 8 8 12 6 6 6 22 22 23 10 10 14 10 10 15 12 12 16 13 13 16 14 14 15 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 9 8 9 9 6 7 17 7 17 17 11 18 19 18 19 19 4 5 5 10 20 21 20 21 21 2 4 4 12 13 13 22 23 24 23 24 24 14 25 25 15 26 26 16 27 27 16 28 28 15 29 29 95.2447 119.403 117.9252 122.5611 110.5934 105.8615 108.8291 111.9066 110.4709 109.0331 112.1527 110.6884 108.7288 109.9529 109.6311 105.4575 121.1951 126.9543 111.8492 110.6212 107.8512 109.3212 110.667 111.5789 106.6528 122.9095 109.09 127.9857 119.6526 120.3676 119.979 112.221 112.1907 110.768 107.5278 106.7793 107.0526 119.9286 119.8369 120.2335 119.8369 120.2392 119.9226 120.1058 119.8857 120.0085 120.1901 119.7806 120.0292 119.9576 120.0058 120.0365 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 9 9 9 5 5 8 8 9 9 7 7 7 9 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 20 20 21 21 8 8 13 13 8 8 12 12 10 10 25 25 10 10 26 26 12 12 27 27 13 13 28 28 1 1 1 1 1 4 4 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 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 5 5 5 9 9 7 7 7 7 8 8 8 8 8 8 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 6 7 17 2 4 3 5 3 5 10 20 21 10 20 21 1 2 1 2 11 18 19 11 18 19 11 18 19 3 4 3 4 3 4 22 23 24 22 23 24 22 23 24 12 13 12 13 12 13 14 25 14 25 15 26 15 26 16 27 16 27 16 28 16 28 15 29 15 29 14 29 14 29 123.0088 1.6028 -115.4671 179.9551 -1.3422 4.7432 -175.671 -178.9847 0.6012 84.5523 -36.6028 -152.1941 -91.5394 147.3055 31.7142 0.6548 179.2729 176.8013 -4.5806 71.0604 -52.1414 -167.5365 -171.1781 65.6201 -49.7751 -49.4893 -172.6911 71.9137 178.0654 -1.4913 57.5099 -122.0468 -65.002 115.4413 -63.4723 57.7253 177.2898 60.1425 -178.6599 -59.0954 175.6441 -63.1583 56.4062 -82.0772 98.2291 37.395 -142.2987 155.9859 -23.7078 -179.2124 1.1466 0.4825 -179.1585 179.2167 -1.1961 -0.476 179.1112 -0.163 179.856 179.4766 -0.5045 0.1509 179.9993 -179.4377 0.4108 -0.1624 179.9354 179.8187 -0.0836 0.1686 -179.9292 -179.6795 0.2227 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 174 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= 7619 LenP2D= 24291. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 9.68D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00404 0.00423 0.00455 0.00553 0.00805 0.01010 0.01461 0.01496 0.02053 0.02072 0.02094 0.02103 0.02106 0.02110 0.02112 0.02118 0.02951 0.03580 0.04306 0.04635 0.04848 0.05510 0.05626 0.05672 0.06249 0.06856 0.07991 0.08360 0.10116 0.12217 0.13253 0.15702 0.15886 0.15994 0.16000 0.16000 0.16002 0.16005 0.16011 0.16048 0.17824 0.21974 0.21986 0.22006 0.22083 0.22393 0.23731 0.23788 0.25000 0.25048 0.25721 0.26339 0.29504 0.29928 0.30009 0.30279 0.31534 0.31833 0.32039 0.32069 0.32498 0.32710 0.32989 0.33894 0.33973 0.34115 0.34744 0.34819 0.34947 0.34975 0.35053 0.37267 0.41753 0.41900 0.44695 0.45495 0.45852 0.45947 0.46574 0.48040 0.92145 RFO step: Lambda=-6.26251779D-07. 1 2 0.00109638 0.00000080 0.00000148 0.00000142 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 D72 D73 3.60135 3.44933 3.18229 2.37612 2.67321 2.82981 2.64852 2.91897 2.89187 2.08842 2.91191 2.09031 2.09268 2.88154 2.08551 2.08389 2.68157 2.67992 2.08931 2.08995 2.08654 2.66933 2.07112 2.66990 2.07077 2.67305 2.07056 2.67251 2.07055 2.07089 1.60897 2.07914 2.06697 2.13704 1.96931 1.84757 1.86760 1.95821 1.92350 1.89309 1.97030 1.90564 1.86433 1.92594 1.92461 1.86938 2.15313 2.15555 1.97436 1.97191 1.84398 1.85207 1.93204 1.94183 1.91791 2.14024 1.92649 2.21639 2.09875 2.10242 2.08190 1.94523 1.94138 1.92857 1.88611 1.87874 1.88128 2.10002 2.08242 2.10073 2.10030 2.08339 2.09947 2.09698 2.09134 2.09485 2.09693 2.09144 2.09481 2.09023 2.09670 2.09625 2.14342 -0.00465 -2.02128 -3.11140 0.01871 0.03753 -3.12180 -3.09664 0.02722 1.50524 -0.60952 -2.64562 -1.64409 2.52434 0.48824 -0.03027 3.09922 3.11901 -0.03469 1.15680 -0.99224 -3.00814 -3.04118 1.09297 -0.92293 -0.92968 -3.07872 1.18857 3.11338 -0.01045 0.95830 -2.16553 -1.17062 1.98873 -1.07928 1.02687 3.11573 1.05843 -3.11860 -1.02974 3.12015 -1.05687 1.03198 -1.53080 1.62742 0.53327 -2.59169 2.67119 -0.45377 -3.13181 0.01682 -0.00666 -3.14121 3.13215 -0.01780 0.00703 3.14027 0.00279 3.13979 3.13727 -0.00892 -0.00354 3.14130 -3.13670 0.00814 0.00078 3.13883 -3.13621 0.00184 -0.00040 -3.13845 3.13794 -0.00012 0.00000 0.00009 0.00030 -0.00014 0.00020 -0.00008 0.00014 0.00003 0.00010 0.00000 0.00001 0.00002 -0.00003 0.00009 -0.00005 -0.00001 0.00000 0.00009 0.00003 0.00005 0.00003 0.00006 0.00000 0.00005 0.00000 0.00002 0.00003 0.00004 0.00002 0.00003 0.00004 -0.00007 -0.00004 0.00011 0.00000 0.00003 0.00000 0.00000 0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00016 -0.00009 -0.00002 -0.00005 -0.00003 0.00002 0.00003 -0.00001 -0.00002 -0.00001 0.00006 -0.00005 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00004 -0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00002 -0.00004 -0.00001 -0.00003 0.00005 0.00004 0.00002 0.00004 0.00003 -0.00003 -0.00001 0.00002 -0.00004 -0.00002 0.00001 -0.00006 0.00003 -0.00005 0.00004 -0.00001 0.00000 -0.00001 0.00003 0.00003 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00004 0.00004 -0.00001 -0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00038 0.00063 0.00048 0.00012 0.00001 -0.00015 -0.00018 0.00031 0.00004 0.00003 0.00007 -0.00002 -0.00007 0.00011 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00010 0.00009 -0.00008 -0.00002 0.00022 0.00011 0.00024 -0.00024 -0.00013 -0.00019 -0.00013 -0.00008 -0.00023 0.00000 0.00012 0.00034 0.00006 -0.00014 0.00005 0.00025 -0.00020 0.00009 -0.00024 -0.00008 0.00020 -0.00006 -0.00002 0.00008 -0.00003 0.00011 -0.00007 -0.00013 -0.00006 -0.00002 0.00004 0.00011 0.00007 0.00005 -0.00002 -0.00003 0.00004 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00003 0.00000 0.00003 -0.00092 -0.00084 -0.00079 -0.00063 0.00105 0.00053 0.00000 0.00085 0.00032 -0.00017 0.00011 -0.00006 -0.00051 -0.00022 -0.00039 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-0.00011 0.00011 -0.00005 -0.00005 -0.00006 0.00000 0.00005 0.00006 -0.00006 -0.00001 0.00007 -0.00006 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00005 0.00002 0.00002 -0.00038 -0.00057 -0.00039 0.00066 0.00117 0.00058 0.00042 0.00127 0.00111 -0.00028 -0.00035 0.00005 -0.00101 -0.00107 -0.00067 -0.00155 -0.00101 -0.00083 -0.00029 0.00126 0.00128 0.00135 0.00144 0.00146 0.00153 0.00136 0.00138 0.00144 -0.00030 -0.00013 -0.00040 -0.00023 -0.00043 -0.00027 -0.00015 -0.00018 -0.00018 -0.00014 -0.00018 -0.00018 -0.00037 -0.00041 -0.00041 -0.00181 -0.00166 -0.00180 -0.00165 -0.00222 -0.00207 -0.00004 0.00023 -0.00018 0.00008 0.00007 0.00040 0.00021 0.00055 0.00000 0.00004 -0.00027 -0.00023 -0.00006 -0.00006 -0.00040 -0.00039 0.00015 0.00002 0.00012 -0.00002 -0.00012 0.00001 -0.00013 0.00001 -0.00033 0.00039 0.00054 -0.00019 0.00058 -0.00024 0.00023 0.00014 0.00031 0.00001 0.00000 0.00007 -0.00008 0.00024 -0.00009 -0.00003 0.00002 0.00015 0.00009 0.00013 0.00008 0.00010 0.00000 0.00010 0.00001 0.00004 0.00006 0.00006 0.00006 0.00007 0.00003 -0.00010 -0.00015 0.00025 0.00020 0.00020 0.00015 -0.00012 -0.00008 -0.00035 -0.00006 -0.00009 -0.00006 -0.00004 0.00006 0.00021 0.00003 0.00011 -0.00015 0.00072 -0.00040 0.00015 -0.00030 -0.00007 -0.00010 0.00013 0.00000 -0.00011 0.00008 0.00010 -0.00019 -0.00002 -0.00011 -0.00007 -0.00002 0.00011 0.00012 0.00011 -0.00007 -0.00004 0.00011 -0.00010 -0.00001 0.00004 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00007 0.00002 0.00005 -0.00130 -0.00142 -0.00118 0.00003 0.00221 0.00110 0.00042 0.00211 0.00143 -0.00045 -0.00024 0.00000 -0.00151 -0.00129 -0.00106 -0.00255 -0.00025 -0.00150 0.00080 0.00085 0.00101 0.00085 0.00117 0.00133 0.00116 0.00059 0.00075 0.00058 -0.00034 0.00034 -0.00065 0.00003 -0.00023 0.00045 -0.00026 -0.00038 -0.00034 -0.00045 -0.00057 -0.00053 -0.00018 -0.00030 -0.00026 0.00061 0.00085 0.00037 0.00060 -0.00003 0.00021 0.00000 -0.00002 -0.00023 -0.00025 -0.00004 0.00018 0.00019 0.00041 0.00006 0.00006 0.00008 0.00007 0.00002 -0.00001 -0.00020 -0.00022 0.00016 0.00008 0.00016 0.00008 -0.00020 -0.00012 -0.00017 -0.00009 3.60102 3.44972 3.18282 2.37593 2.67379 2.82957 2.64875 2.91911 2.89218 2.08842 2.91191 2.09038 2.09260 2.88179 2.08542 2.08386 2.68159 2.68007 2.08939 2.09008 2.08661 2.66942 2.07112 2.67000 2.07078 2.67309 2.07062 2.67257 2.07060 2.07096 1.60900 2.07904 2.06682 2.13729 1.96951 1.84777 1.86775 1.95810 1.92342 1.89275 1.97024 1.90555 1.86427 1.92590 1.92466 1.86959 2.15316 2.15566 1.97421 1.97263 1.84357 1.85222 1.93174 1.94176 1.91781 2.14037 1.92649 2.21628 2.09883 2.10252 2.08171 1.94521 1.94127 1.92850 1.88609 1.87886 1.88141 2.10013 2.08234 2.10069 2.10041 2.08329 2.09946 2.09701 2.09132 2.09484 2.09693 2.09144 2.09481 2.09016 2.09672 2.09630 2.14212 -0.00607 -2.02247 -3.11137 0.02092 0.03863 -3.12138 -3.09453 0.02865 1.50478 -0.60975 -2.64562 -1.64560 2.52305 0.48718 -0.03282 3.09897 3.11751 -0.03389 1.15765 -0.99123 -3.00729 -3.04001 1.09430 -0.92177 -0.92909 -3.07797 1.18915 3.11304 -0.01010 0.95765 -2.16549 -1.17086 1.98918 -1.07954 1.02649 3.11539 1.05798 -3.11916 -1.03027 3.11998 -1.05717 1.03172 -1.53019 1.62827 0.53364 -2.59108 2.67117 -0.45356 -3.13181 0.01680 -0.00689 -3.14146 3.13211 -0.01762 0.00723 3.14068 0.00285 3.13985 3.13734 -0.00885 -0.00352 3.14130 -3.13689 0.00792 0.00093 3.13891 -3.13605 0.00192 -0.00060 -3.13858 3.13776 -0.00021 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000297 0.000046 0.003797 0.001096 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.150602e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 4 4 4 5 5 5 6 6 6 8 8 8 10 10 11 11 11 12 12 13 13 14 14 15 15 16 5 9 9 7 7 8 9 6 7 17 11 18 19 10 20 21 12 13 22 23 24 14 25 15 26 16 27 16 28 29 1.9058 1.8253 1.684 1.2574 1.4146 1.4975 1.4015 1.5447 1.5303 1.1051 1.5409 1.1061 1.1074 1.5248 1.1036 1.1027 1.419 1.4182 1.1056 1.106 1.1041 1.4125 1.096 1.4129 1.0958 1.4145 1.0957 1.4142 1.0957 1.0959 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 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 11 11 18 3 3 4 4 4 4 10 10 20 1 1 2 8 8 12 6 6 6 22 22 23 10 10 14 10 10 15 12 12 16 13 13 16 14 14 15 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 9 8 9 9 6 7 17 7 17 17 11 18 19 18 19 19 4 5 5 10 20 21 20 21 21 2 4 4 12 13 13 22 23 24 23 24 24 14 25 25 15 26 26 16 27 27 16 28 28 15 29 29 92.1871 119.1262 118.4288 122.4435 112.8331 105.8582 107.0055 112.1974 110.2084 108.4663 112.8898 109.185 106.8183 110.3485 110.2719 107.1074 123.3654 123.5039 113.1224 112.982 105.6521 106.1157 110.6979 111.2586 109.8884 122.6265 110.3799 126.9899 120.2495 120.4596 119.2841 111.4536 111.233 110.499 108.0661 107.6441 107.7896 120.3221 119.3137 120.3629 120.3381 119.3693 120.2908 120.148 119.8252 120.0263 120.1452 119.8309 120.0237 119.7612 120.132 120.1065 -DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0002|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 9 9 9 5 5 8 8 9 9 7 7 7 9 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 20 20 21 21 8 8 13 13 8 8 12 12 10 10 25 25 10 10 26 26 12 12 27 27 13 13 28 1 1 1 1 1 4 4 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 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 5 5 5 9 9 7 7 7 7 8 8 8 8 8 8 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 6 7 17 2 4 3 5 3 5 10 20 21 10 20 21 1 2 1 2 11 18 19 11 18 19 11 18 19 3 4 3 4 3 4 22 23 24 22 23 24 22 23 24 12 13 12 13 12 13 14 25 14 25 15 26 15 26 16 27 16 27 16 28 16 28 15 29 15 29 14 29 14 122.8089 -0.2665 -115.8111 -178.2703 1.072 2.1503 -178.8657 -177.4243 1.5597 86.2437 -34.9227 -151.5828 -94.1995 144.6341 27.974 -1.7344 177.5721 178.7059 -1.9876 66.2795 -56.8512 -172.3537 -174.2468 62.6224 -52.88 -53.2668 -176.3976 68.0999 178.3837 -0.5987 54.9067 -124.0756 -67.0717 113.9459 -61.8384 58.8355 178.518 60.6437 -178.6824 -58.9999 178.7717 -60.5544 59.1281 -87.7085 93.2445 30.5542 -148.4928 153.048 -25.999 -179.4396 0.9637 -0.3814 -179.9781 179.4591 -1.0198 0.403 179.924 0.1596 179.8964 179.7521 -0.5111 -0.2029 179.9833 -179.7195 0.4667 0.0445 179.8415 -179.6918 0.1053 -0.023 -179.8201 179.7905 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:11,6,16,14,15,12,13,8,10,5,7,9,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,11.3,12.3,14.1,15.1/rA:29SS1O1NCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1;s5;s3s4s5;s4;s1s2s4;s8;s6;s10;s10;s12;s13;s14s15;s5;s6;s6;s8;s8;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.982579 0.000000 3.860492 4.998243 0.000000 2.586797 2.697900 2.310881 0.000000 1.825394 4.247889 2.439865 2.452216 0.000000 2.760551 5.288722 3.060853 3.562895 1.526083 0.000000 2.673162 3.978082 1.205735 1.443429 1.516694 2.521195 0.000000 4.039632 3.184746 2.816522 1.494822 3.853704 4.873264 2.537043 0.000000 1.778801 1.615347 3.530023 1.384409 2.662670 3.782859 2.423170 2.525594 0.000000 4.754389 3.837002 3.398051 2.469760 4.525549 5.771508 3.273802 1.508827 3.335302 0.000000 3.296807 6.169413 4.454417 4.845194 2.530787 1.523858 3.873990 6.248610 4.774899 7.045496 0.000000 5.392788 5.080754 3.183846 3.228672 4.729987 5.927492 3.460165 2.518040 4.294271 1.403219 7.176074 0.000000 5.298303 3.743419 4.725245 3.380919 5.466400 6.813228 4.414025 2.525359 3.783497 1.401177 7.980692 2.428422 0.000000 6.406385 6.013433 4.415993 4.478567 5.804012 7.077015 4.689383 3.802629 5.378768 2.423768 8.212608 1.396511 2.800132 0.000000 6.327912 4.939365 5.627312 4.589906 6.417456 7.832776 5.430317 3.808046 4.982226 2.422403 8.923241 2.798049 1.398276 2.422233 0.000000 6.822889 5.956248 5.502826 5.039598 6.566414 7.951251 5.546840 4.307276 5.669704 2.798528 9.030318 2.422583 2.424129 1.399357 1.398193 0.000000 2.431027 4.906544 2.825917 3.161008 1.121099 2.186893 2.160150 4.461244 3.376645 4.803840 2.717202 4.772174 5.691198 5.641829 6.436332 6.417285 0.000000 2.894282 5.042008 3.415983 3.562037 2.181955 1.110909 2.832886 4.793465 3.690703 5.921882 2.170630 6.268413 6.937909 7.521481 8.087451 8.346292 3.112494 0.000000 3.733429 6.060176 2.747657 3.955271 2.159665 1.114776 2.679168 5.062645 4.500290 5.907848 2.169403 5.844742 7.091029 6.986592 8.056357 8.013176 2.590353 1.771152 0.000000 4.663475 4.154642 2.498135 2.123680 4.118736 4.879062 2.654957 1.118315 3.354922 2.172149 6.356327 2.702364 3.373424 4.061048 4.534848 4.809737 4.768562 4.748490 4.845998 0.000000 4.387347 2.778232 3.819222 2.141312 4.573149 5.510691 3.413877 1.116423 2.681110 2.182202 6.853682 3.421832 2.673249 4.579730 4.053250 4.831875 5.291434 5.244447 5.814482 1.792373 0.000000 2.939356 5.808171 5.076453 4.979989 2.840748 2.189141 4.279236 6.449055 4.597594 7.261315 1.097718 7.561022 8.045175 8.582065 9.011209 9.257821 3.087903 2.537720 3.100848 6.711243 6.926849 0.000000 3.735806 6.682258 4.639139 5.244430 2.795295 2.187911 4.158110 6.630036 5.241182 7.221656 1.096596 7.186083 8.144962 8.085897 8.947342 8.923216 2.519364 3.100072 2.553153 6.765894 7.347524 1.769908 0.000000 4.266569 7.037035 5.112809 5.686372 3.485005 2.171386 4.679306 7.030001 5.674010 7.923026 1.098180 8.027807 8.920013 9.107486 9.901760 9.989199 3.733860 2.509627 2.489514 7.015212 7.604492 1.762668 1.764884 0.000000 5.380479 5.526946 2.438287 3.235841 4.380877 5.390157 3.054434 2.717760 4.486432 2.165168 6.681144 1.092478 3.417222 2.163369 3.890489 3.414127 4.432692 5.766741 5.130934 2.523923 3.755031 7.203800 6.683216 7.446181 0.000000 5.216258 3.099206 5.260824 3.508142 5.709859 7.014482 4.768451 2.737012 3.583148 2.166049 8.149250 3.418483 1.090574 3.890665 2.160065 3.411251 6.065744 7.005210 7.421487 3.697253 2.455778 8.088053 8.419040 9.079506 4.319805 0.000000 7.092971 7.000218 4.757753 5.257819 6.276442 7.465751 5.215062 4.673249 6.232500 3.410380 8.551695 2.156570 3.888876 1.088744 3.408966 2.160440 5.986471 8.005273 7.243717 4.766469 5.530663 9.019160 8.320524 9.406674 2.489106 4.979401 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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 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 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74108 1.22729 0.97842 1.00687 1.08883 0.84983 1.79850 1.79247 1.80516 0.21026 0.21154 0.20936 0.70807 0.62867 0.79139 0.53816 0.34019 0.72082 0.74102 1.22739 0.97716 1.00892 1.07042 0.85617 1.80259 1.79450 1.80072 0.21063 0.21237 0.21120 0.74747 0.64001 0.71909 0.71140 0.35626 0.74782 1.13244 0.85920 0.97384 0.83945 1.20055 1.12382 1.08829 0.37965 0.23236 0.34354 1.15929 0.83092 0.83472 0.67782 1.01215 0.97578 1.07460 0.20539 -0.04976 0.32347 1.17428 0.81398 0.71124 0.79698 0.90197 0.82771 0.92262 0.10066 0.10697 0.28147 1.17428 0.81427 0.72554 0.59353 0.83590 0.93189 0.89626 0.02886 0.20070 0.12915 1.17451 0.81392 0.79539 0.18825 0.84934 0.85121 0.79996 0.07028 0.02858 0.09456 1.17429 0.81416 0.72701 0.75267 0.78204 0.98620 0.87881 0.05038 0.29700 0.14315 1.17444 0.81413 0.78647 0.63069 0.85924 0.92696 0.80760 0.22681 0.10792 0.26870 1.17436 0.81400 0.75734 0.34763 0.85781 0.92656 0.82060 -0.03930 -0.23865 0.07243 1.17421 0.81435 0.72536 0.68239 0.89413 0.93176 0.89989 0.17065 0.22155 0.17604 1.17436 0.81400 0.75373 0.54861 0.88406 0.92927 0.81628 0.13613 0.13721 0.17933 1.17438 0.81402 0.75518 0.54050 0.86835 0.94202 0.81483 0.09909 0.20345 0.18760 1.17438 0.81411 0.75557 0.51365 0.86958 0.93908 0.81406 0.05406 0.13458 0.17490 1.17439 0.81412 0.75653 0.50959 0.87752 0.93016 0.81414 0.13303 0.05318 0.16828 1.17440 0.81414 0.75665 0.51998 0.88250 0.91696 0.81925 0.16725 -0.02248 0.20797 0.49815 0.19166 0.50854 0.25728 0.50706 0.25203 0.50268 0.24467 0.50138 0.23956 0.51253 0.25568 0.51347 0.26934 0.51252 0.25418 0.51423 0.21235 0.51582 0.22499 0.51933 0.24881 0.51905 0.24894 0.51930 0.24693 -0.8930 2.1769 0.4015 2.3870 -95.0271 -118.7870 -107.1361 -5.5719 1.7258 4.1840 11.9563 -11.8036 -0.1527 -5.5719 1.7258 4.1840 60.8706 121.2483 -13.4595 54.5885 45.8921 24.4764 27.5976 35.0705 5.5608 -0.8080 -4365.1762 -1683.7425 -482.8280 -157.2140 168.9612 -83.3835 -27.5721 37.8651 -33.8018 -1010.9719 -840.7681 -352.9185 8.3007 22.2840 -27.4714 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:11,6,16,14,15,12,13,8,10,5,7,9,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,11.3,12.3,14.1,15.1/rA:29SS1O1NCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1;s5;s3s4s5;s4;s1s2s4;s8;s6;s10;s10;s12;s13;s14s15;s5;s6;s6;s8;s8;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.079304 0.000000 3.979751 5.109518 0.000000 2.660417 2.764103 2.353424 0.000000 1.905752 4.348666 2.459098 2.458281 0.000000 2.881397 5.425163 3.050429 3.598398 1.544652 0.000000 2.750925 4.029558 1.257389 1.414600 1.530310 2.552230 0.000000 4.113021 3.219445 2.847059 1.497473 3.860703 4.884749 2.511104 0.000000 1.825305 1.683994 3.591586 1.401537 2.688704 3.846701 2.419321 2.541372 0.000000 4.909385 3.919521 3.467148 2.520052 4.622672 5.857698 3.317597 1.524846 3.421298 0.000000 3.377706 6.304295 4.481796 4.890023 2.571375 1.540918 3.928798 6.279409 4.835005 7.174300 0.000000 5.672394 5.234628 3.325496 3.353383 4.953748 6.113413 3.618415 2.553212 4.467508 1.419027 7.431228 0.000000 5.399222 3.783645 4.787155 3.403775 5.533311 6.886263 4.429760 2.555144 3.832595 1.418154 8.089432 2.448160 0.000000 6.715378 6.184695 4.569920 4.610470 6.064430 7.301116 4.864483 3.853023 5.571847 2.456187 8.524136 1.412547 2.825910 0.000000 6.486373 5.017304 5.721590 4.647345 6.546112 7.959142 5.494550 3.854556 5.077319 2.455890 9.103318 2.825964 1.412851 2.446818 0.000000 7.076987 6.096994 5.635172 5.144559 6.780121 8.144854 5.678531 4.364182 5.830264 2.839383 9.302264 2.450135 2.450114 1.414519 1.414232 0.000000 2.466811 4.989242 2.823024 3.135564 1.105142 2.187841 2.152803 4.451950 3.377279 4.895596 2.776543 5.016605 5.747544 5.939146 6.567774 6.654982 0.000000 3.029825 5.170639 3.354234 3.573260 2.175422 1.106142 2.814128 4.760680 3.746911 5.954679 2.187092 6.374882 6.973107 7.663330 8.167545 8.474248 3.094087 0.000000 3.831856 6.178782 2.706580 3.975575 2.145256 1.107396 2.699579 5.062278 4.547023 5.951542 2.187055 5.970693 7.121934 7.138658 8.125607 8.135861 2.535222 1.780601 0.000000 4.687627 4.158707 2.477058 2.086172 4.060797 4.811995 2.583009 1.103606 3.326556 2.175468 6.308966 2.702685 3.413064 4.088711 4.589374 4.861090 4.701947 4.624770 4.784947 0.000000 4.375056 2.717898 3.826954 2.091705 4.519268 5.473475 3.341072 1.102749 2.615028 2.181875 6.819336 3.431014 2.698282 4.606572 4.090776 4.871997 5.222567 5.172300 5.784630 1.806107 0.000000 2.973406 5.912139 5.091022 4.996287 2.860820 2.200688 4.302671 6.452800 4.625687 7.376839 1.105613 7.811009 8.140128 8.896454 9.186566 9.533461 3.141907 2.552779 3.114402 6.633737 6.854628 0.000000 3.788824 6.812767 4.683150 5.288998 2.834163 2.198169 4.224060 6.675328 5.294572 7.370046 1.105956 7.478710 8.264629 8.442143 9.145176 9.228376 2.586864 3.112350 2.548569 6.742571 7.326017 1.789946 0.000000 4.359917 7.173052 5.125223 5.730987 3.525597 2.187511 4.731964 7.050003 5.737825 8.033969 1.104147 8.253534 9.017934 9.389041 10.067225 10.238253 3.792310 2.527196 2.527478 6.953587 7.564440 1.783690 1.785624 0.000000 5.705500 5.700120 2.629894 3.388038 4.655127 5.614476 3.272982 2.747740 4.683247 2.176626 6.978986 1.095991 3.438913 2.182104 3.921937 3.445288 4.736596 5.894428 5.301156 2.497892 3.755705 7.492484 7.028418 7.709258 0.000000 5.214911 3.049271 5.286421 3.476894 5.696581 7.024474 4.721804 2.752213 3.549018 2.176293 8.174689 3.439264 1.095807 3.921702 2.181454 3.444571 6.032124 6.993791 7.405006 3.735141 2.480251 8.090249 8.446267 9.102167 4.340538 0.000000 7.456023 7.199430 4.938013 5.412914 6.593346 7.738737 5.433691 4.727956 6.456723 3.447091 8.931541 2.176088 3.921591 1.095691 3.440585 2.180025 6.360648 8.181332 7.439587 4.791285 5.559177 9.405282 8.760141 9.752369 2.511510 5.017382 0.000000 7.085757 5.347115 6.740739 5.468202 7.365662 8.815734 6.412069 4.730136 5.685518 3.446683 9.894189 3.921645 2.176418 3.440611 1.095686 2.179735 7.376518 9.005902 9.061071 5.538708 4.789049 9.887468 9.934248 10.887389 5.017614 2.510619 4.347352 0.000000 8.027027 7.064405 6.609799 6.208569 7.732206 9.111657 6.690414 5.460040 6.849139 3.935250 10.217197 3.443299 3.443162 2.181306 2.180774 1.095867 7.513747 9.495530 9.076974 5.935945 5.947327 10.454155 10.069598 11.166664 4.351644 4.350563 2.512919 2.512164 0.000000 0.7084467 0.2698562 0.2160190 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= 196 196 196 196 196 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 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= 7556 LenP2D= 24029. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.06D-03 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= 195 196 196 196 196 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1389.94617800100 -1389.84188822687 0.104289774122 -1390.10701634963 -0.265128122755 -1390.16587481125 -0.058858461618 -1390.23559941618 -0.069724604933 -1390.24030928546 -0.004709869278 -1390.24116045522 -0.000851169758 -1390.24133990100 -0.000179445778 -1390.24135582464 -0.000015923649 -1390.24132636752 0.000029457121 -1390.24132472480 0.000001642721 -1390.24132690401 -0.000002179212 -1390.24132692353 -0.000000019518 -1390.24132702510 -0.000000101566 -1390.24132702900 -0.000000003904 -1390.24132702930 -0.000000000293 -1390.24132702929 0.000000000010 -1390.24132702930 -0.000000000011 -1390.24132703 18 1.386004491573e+03 -5.876630840704e+03 1.799407990303e+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. -3.51337151e-01 8.56477578e-01 1.57949738e-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 -0.019274618 -0.026293543 0.022629129 0.021634087 -0.048505981 -0.008027608 0.012100463 0.068437260 -0.022059279 0.000833594 0.011699419 -0.006375963 0.002465039 0.016495473 0.005727113 -0.006066711 0.013643964 -0.011414592 0.002162250 -0.064998940 0.012108932 -0.004284186 0.000668562 -0.014435012 -0.009234357 0.033741991 -0.000464263 -0.005681607 -0.002116276 -0.007422315 -0.008334100 -0.000512996 0.001125554 -0.004183832 0.008709039 -0.002140571 0.001015614 -0.008360485 -0.001718867 0.001668907 0.009264648 0.003686667 0.006046845 -0.007905038 0.003481901 0.008201483 0.002448729 0.006277646 -0.000733910 -0.002926965 -0.009283431 0.002787260 -0.000502617 0.002857054 0.001268499 -0.003157160 0.002972973 -0.002635281 -0.004348033 0.008326005 -0.005061637 0.004077499 0.008422742 0.000289732 -0.005498530 0.001177536 0.002478541 0.003687526 0.004603014 -0.003420195 0.001516412 -0.002235750 -0.000706857 0.001053082 -0.001627721 -0.001433351 -0.002586733 -0.001786488 0.000949840 0.004518498 0.001299851 0.003061420 -0.003279272 0.001397593 0.004087069 0.001030465 0.002898149 0.068437260 0.014233996 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1390.25656176987 -1390.25663699046 -0.000075220590 -1390.25663642684 0.000000563622 -1390.25659248672 0.000043940118 -1390.25659249602 -0.000000009297 -1390.25659269319 -0.000000197168 -1390.25659288751 -0.000000194327 -1390.25659294821 -0.000000060693 -1390.25659294920 -0.000000000990 -1390.25659294951 -0.000000000317 -1390.25659294953 -0.000000000022 -1390.25659294953 0.000000000000 -1390.25659295 12 1.385154233152e+03 -5.829042409429e+03 1.776098802686e+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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.124277 -88.066586 -18.781041 -14.086764 -10.041353 -10.022163 -9.970641 -9.955400 -9.925496 -9.923147 -9.911195 -9.910068 -9.909987 -9.908702 -9.908172 -9.902507 -7.725448 -7.668527 -5.748163 -5.743686 -5.735325 -5.691766 -5.685677 -5.678909 -0.995793 -0.917714 -0.790368 -0.775070 -0.740046 -0.711953 -0.690730 -0.677763 -0.642018 -0.636279 -0.591370 -0.556667 -0.548259 -0.542832 -0.504075 -0.470199 -0.455981 -0.444394 -0.429741 -0.419447 -0.413393 -0.402168 -0.395574 -0.388128 -0.375690 -0.365259 -0.356323 -0.352267 -0.345378 -0.339751 -0.334787 -0.326646 -0.324282 -0.310136 -0.307035 -0.301589 -0.250405 -0.243976 -0.230290 -0.228584 -0.222014 -0.203550 -0.105544 -0.053015 -0.043010 -0.041471 -0.033644 0.001458 0.064543 0.076324 0.089051 0.091456 0.095225 0.101706 0.112553 0.120156 0.127689 0.134743 0.135896 0.142665 0.147911 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22.650482 22.674549 22.773574 31.450452 41.534067 191.554901 191.738087 121.095890 121.096035 29.116819 22.044728 15.956019 15.958057 15.956093 15.956951 15.958294 15.955771 15.956188 15.955480 15.956208 15.954823 15.954732 15.957343 18.392445 18.391280 17.453661 17.459732 17.472169 17.450265 17.462469 17.470109 2.439896 2.117617 1.566991 1.592588 1.888057 1.626702 1.748452 1.608686 1.929894 1.800363 1.898834 1.413282 1.486572 1.498883 1.437154 1.056766 1.340207 1.438566 1.427431 1.261556 1.373283 1.519738 1.968235 1.286061 1.241419 1.420263 1.423664 1.545885 1.621375 1.632509 1.594837 1.080603 1.181715 1.427970 1.406647 1.371050 2.148464 2.098554 1.160238 1.309709 1.880765 1.924072 2.019073 1.720362 1.731707 1.679729 2.014437 2.443713 2.046384 1.638777 1.332936 1.435602 1.369890 1.232310 1.477894 1.448113 1.169964 1.237623 1.337522 1.273503 1.136202 1.355516 1.224876 1.360531 1.159364 1.314156 1.553243 1.848718 1.437335 1.118086 1.266679 1.565323 1.374343 1.418387 1.419593 1.639972 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2017-11-20T20:07:01.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 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 0.353101 0.164859 -0.173131 -0.044388 -0.637863 -0.330379 0.333992 -0.605712 -0.602955 0.507221 -0.690341 -0.372980 -0.399409 -0.243997 -0.230932 -0.236612 0.310194 0.234182 0.240907 0.252647 0.259065 0.231781 0.217189 0.233302 0.273422 0.259193 0.231863 0.232006 0.233772 0.00000 -10.02216 -9.97064 -9.95540 -9.92550 -9.92315 -9.91120 -9.91007 -9.90999 -9.90870 -9.90817 -9.90251 -7.72545 -7.66853 -5.74816 -5.74369 -5.73532 -5.69177 -5.68568 -5.67891 -0.99579 -0.91771 -0.79037 -0.77507 -0.74005 -0.71195 -0.69073 -0.67776 -0.64202 -0.63628 -0.59137 -0.55667 -0.54826 -0.54283 -0.50407 -0.47020 -0.45598 -0.44439 -0.42974 -0.41945 -0.41339 -0.40217 -0.39557 -0.38813 -0.37569 -0.36526 -0.35632 -0.35227 -0.34538 -0.33975 -0.33479 -0.32665 -0.32428 -0.31014 -0.30703 -0.30159 -0.25040 -0.24398 -0.23029 -0.22858 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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 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9045 1.9820 0.4971 2.2347 -94.0235 -119.3006 -107.8143 -4.8056 1.6715 3.1160 13.0226 -12.2544 -0.7681 -4.8056 1.6715 3.1160 63.2139 127.4048 -14.0003 57.2140 50.9276 27.2759 25.5754 37.1407 4.8988 -1.2987 -4576.8829 -1764.0546 -462.5462 -177.2321 185.9001 -108.6786 -29.6973 42.3050 -32.3679 -1058.2977 -884.0798 -363.8024 6.0152 22.3787 -39.2726 0 -1390.2565929 4.528E-9 8.063E-5 9.681974,-9.1108809,-0.5710932,-3.5728291,1.242706,2.3166685 C01 [X(C12H13N1O1S2)] -0.3558655 0.7797967 0.1955775 @ -0.000030578 0.000036353 0.000107327 0.000159183 -0.000253259 -0.000040059 -0.000068171 -0.000131322 0.000005676 0.000254700 -0.000072006 -0.000152635 -0.000094370 -0.000125287 0.000035845 -0.000017745 0.000091917 -0.000011790 0.000065199 0.000388532 0.000024158 -0.000115740 -0.000029437 0.000093406 -0.000270638 0.000104222 -0.000100850 -0.000009279 0.000078860 -0.000083881 -0.000017732 -0.000008603 -0.000020706 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GINC-KIMIK2030 CBGUSER 000210687 EM64L-G09RevD.01 20-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:11,6,16,14,15,12,13,8,10,5,7,9,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,11.3,12.3,14.1,15.1/rA:29SS1O1NCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1;s5;s3s4s5;s4;s1s2s4;s8;s6;s10;s10;s12;s13;s14s15;s5;s6;s6;s8;s8;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14512.inp" -scrdir="/scratch/" chk=000210687-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 000210687 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| 0.000328 0.000085 0.080597 0.027232 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.939882e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1277.5327890104 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:11,6,16,14,15,12,13,8,10,5,7,9,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,11.3,12.3,14.1,15.1/rA:29SS1O1NCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1;s5;s3s4s5;s4;s1s2s4;s8;s6;s10;s10;s12;s13;s14s15;s5;s6;s6;s8;s8;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.079304 0.000000 3.979752 5.109518 0.000000 2.660417 2.764103 2.353424 0.000000 1.905752 4.348667 2.459099 2.458282 0.000000 2.881396 5.425163 3.050429 3.598397 1.544651 0.000000 2.750925 4.029558 1.257388 1.414600 1.530311 2.552229 0.000000 4.113021 3.219445 2.847059 1.497473 3.860704 4.884749 2.511105 0.000000 1.825304 1.683994 3.591586 1.401537 2.688704 3.846700 2.419321 2.541372 0.000000 4.909385 3.919521 3.467148 2.520052 4.622672 5.857697 3.317597 1.524847 3.421297 0.000000 3.377706 6.304295 4.481797 4.890023 2.571374 1.540918 3.928798 6.279409 4.835005 7.174300 0.000000 5.672394 5.234627 3.325495 3.353383 4.953748 6.113413 3.618415 2.553212 4.467507 1.419026 7.431229 0.000000 5.399222 3.783644 4.787155 3.403775 5.533311 6.886263 4.429760 2.555144 3.832595 1.418154 8.089432 2.448160 0.000000 6.715378 6.184695 4.569920 4.610471 6.064431 7.301116 4.864483 3.853023 5.571847 2.456187 8.524137 1.412547 2.825911 0.000000 6.486373 5.017303 5.721589 4.647345 6.546113 7.959142 5.494551 3.854556 5.077319 2.455890 9.103318 2.825964 1.412851 2.446818 0.000000 7.076986 6.096993 5.635172 5.144559 6.780121 8.144854 5.678531 4.364182 5.830263 2.839383 9.302264 2.450135 2.450114 1.414519 1.414232 0.000000 2.466812 4.989241 2.823023 3.135564 1.105141 2.187840 2.152802 4.451950 3.377278 4.895595 2.776543 5.016604 5.747543 5.939146 6.567773 6.654981 0.000000 3.029825 5.170640 3.354234 3.573260 2.175422 1.106142 2.814128 4.760680 3.746910 5.954678 2.187092 6.374881 6.973106 7.663329 8.167544 8.474247 3.094087 0.000000 3.831856 6.178782 2.706580 3.975576 2.145256 1.107397 2.699579 5.062279 4.547023 5.951541 2.187055 5.970694 7.121934 7.138659 8.125607 8.135861 2.535222 1.780601 0.000000 4.687627 4.158707 2.477058 2.086171 4.060797 4.811995 2.583009 1.103606 3.326556 2.175469 6.308966 2.702686 3.413064 4.088712 4.589374 4.861090 4.701946 4.624770 4.784947 0.000000 4.375056 2.717898 3.826954 2.091705 4.519269 5.473475 3.341073 1.102749 2.615028 2.181875 6.819337 3.431014 2.698282 4.606572 4.090776 4.871996 5.222567 5.172300 5.784631 1.806107 0.000000 2.973406 5.912139 5.091022 4.996287 2.860819 2.200688 4.302671 6.452800 4.625687 7.376838 1.105613 7.811009 8.140127 8.896454 9.186566 9.533460 3.141907 2.552779 3.114402 6.633737 6.854629 0.000000 3.788824 6.812767 4.683150 5.288998 2.834162 2.198169 4.224059 6.675328 5.294571 7.370045 1.105956 7.478710 8.264628 8.442143 9.145176 9.228375 2.586864 3.112350 2.548569 6.742571 7.326017 1.789946 0.000000 4.359917 7.173052 5.125224 5.730988 3.525597 2.187511 4.731964 7.050003 5.737824 8.033969 1.104147 8.253534 9.017934 9.389042 10.067225 10.238253 3.792310 2.527196 2.527478 6.953587 7.564440 1.783691 1.785624 0.000000 5.705499 5.700119 2.629893 3.388038 4.655127 5.614476 3.272981 2.747740 4.683246 2.176625 6.978986 1.095992 3.438913 2.182104 3.921937 3.445288 4.736596 5.894427 5.301156 2.497892 3.755704 7.492483 7.028417 7.709258 0.000000 5.214911 3.049270 5.286421 3.476894 5.696582 7.024474 4.721805 2.752213 3.549018 2.176294 8.174689 3.439264 1.095807 3.921702 2.181455 3.444571 6.032124 6.993790 7.405006 3.735141 2.480250 8.090249 8.446267 9.102167 4.340538 0.000000 7.456023 7.199430 4.938012 5.412913 6.593346 7.738736 5.433691 4.727956 6.456723 3.447090 8.931541 2.176088 3.921592 1.095691 3.440585 2.180026 6.360647 8.181332 7.439587 4.791285 5.559177 9.405282 8.760141 9.752369 2.511510 5.017383 0.000000 7.085757 5.347115 6.740739 5.468202 7.365663 8.815734 6.412070 4.730136 5.685518 3.446683 9.894189 3.921645 2.176419 3.440611 1.095687 2.179735 7.376518 9.005903 9.061071 5.538709 4.789049 9.887468 9.934248 10.887390 5.017615 2.510620 4.347352 0.000000 8.027028 7.064405 6.609799 6.208570 7.732207 9.111657 6.690415 5.460041 6.849139 3.935251 10.217197 3.443300 3.443162 2.181306 2.180774 1.095868 7.513747 9.495530 9.076975 5.935946 5.947328 10.454155 10.069598 11.166665 4.351645 4.350564 2.512919 2.512164 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:11,6,16,14,15,12,13,8,10,5,7,9,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,11.3,12.3,14.1,15.1/rA:29SS1O1NCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1;s5;s3s4s5;s4;s1s2s4;s8;s6;s10;s10;s12;s13;s14s15;s5;s6;s6;s8;s8;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7084468 0.2698562 0.2160190 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= 7556 LenP2D= 24029. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.06D-03 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= 195 195 196 196 196 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1389.95555443981 -1389.31979487885 0.635759560962 -1389.91015347228 -0.590358593438 -1390.20166775325 -0.291514280962 -1390.20353256096 -0.001864807711 -1390.25417856212 -0.050646001158 -1390.25591257378 -0.001734011665 -1390.25643030805 -0.000517734271 -1390.25650987542 -0.000079567365 -1390.25651904213 -0.000009166716 -1390.25652753953 -0.000008497396 -1390.25652961624 -0.000002076715 -1390.25652972863 -0.000000112389 -1390.25653005963 -0.000000330993 -1390.25652988911 0.000000170518 -1390.25653023871 -0.000000349604 -1390.25653025442 -0.000000015707 -1390.25653025521 -0.000000000789 -1390.25653025530 -0.000000000096 -1390.25653025535 -0.000000000048 -1390.25653025535 0.000000000005 -1390.25653026 21 1.385154539149e+03 -5.829043066082e+03 1.776099207667e+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=214388115. 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= 5.72D+02 1.10D+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= 2.02D+02 2.55D+00. 87 vectors produced by pass 2 Test12= 9.97D-15 1.11D-09 XBig12= 1.29D+00 8.93D-02. 87 vectors produced by pass 3 Test12= 9.97D-15 1.11D-09 XBig12= 1.40D-03 3.66D-03. 67 vectors produced by pass 4 Test12= 9.97D-15 1.11D-09 XBig12= 1.42D-07 3.44D-05. 9 vectors produced by pass 5 Test12= 9.97D-15 1.11D-09 XBig12= 1.95D-11 3.26D-07. 3 vectors produced by pass 6 Test12= 9.97D-15 1.11D-09 XBig12= 2.79D-15 8.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.02D-14 Solved reduced A of dimension 427 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.088 15.362 197.907 -4.858 0.011 108.152 324.450 56.433 500.419 -4.400 -4.671 201.795 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1719.500S 2017-11-20T20:14:25.000+01:00 -88.12427 -88.06659 -18.78104 -14.08676 -10.04135 -10.02215 -9.97064 -9.95540 -9.92550 -9.92313 -9.91119 -9.91006 -9.90998 -9.90869 -9.90816 -9.90251 -7.72544 -7.66853 -5.74816 -5.74368 -5.73532 -5.69177 -5.68568 -5.67891 -0.99579 -0.91771 -0.79036 -0.77507 -0.74004 -0.71195 -0.69073 -0.67776 -0.64202 -0.63628 -0.59137 -0.55667 -0.54826 -0.54283 -0.50407 -0.47019 -0.45598 -0.44439 -0.42974 -0.41944 -0.41339 -0.40217 -0.39557 -0.38813 -0.37569 -0.36526 -0.35632 -0.35227 -0.34538 -0.33975 -0.33478 -0.32664 -0.32428 -0.31013 -0.30704 -0.30158 -0.25040 -0.24397 -0.23029 -0.22858 -0.22201 -0.20354 -0.10554 -0.05301 -0.04300 -0.04147 -0.03364 0.00146 0.06455 0.07633 0.08905 0.09146 0.09523 0.10171 0.11256 0.12015 0.12769 0.13475 0.13589 0.14267 0.14791 0.15255 0.15548 0.16455 0.17586 0.17818 0.18846 0.19559 0.20167 0.21704 0.22089 0.23452 0.25015 0.25666 0.26598 0.27081 0.27550 0.27816 0.29032 0.29667 0.30139 0.31516 0.31883 0.32467 0.33311 0.33577 0.34080 0.35600 0.36218 0.36876 0.37616 0.37841 0.38435 0.39946 0.39966 0.40600 0.41443 0.42654 0.44363 0.44848 0.45852 0.46163 0.47355 0.48224 0.49672 0.51196 0.53030 0.55512 0.56097 0.57724 0.58364 0.59863 0.61135 0.62515 0.63477 0.66360 0.66669 0.67951 0.68343 0.70070 0.71051 0.74382 0.75614 0.78533 0.79348 0.82928 0.83698 0.87126 0.89257 0.90069 0.91872 0.93898 0.96258 0.96986 0.99323 1.00993 1.01351 1.02851 1.05219 1.07158 1.09210 1.11483 1.12166 1.13809 1.14954 1.19000 1.22660 1.25946 1.27803 1.32446 1.34954 1.42733 1.49739 1.69079 5.10346 5.10610 5.12330 5.16654 5.18239 5.22444 7.32484 7.47770 22.30148 22.37111 22.40344 22.52594 22.53951 22.55301 22.60107 22.60129 22.63501 22.65049 22.67456 22.77358 31.45045 41.53407 191.55490 191.73809 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 0.308797 0.110374 -0.216929 -0.018428 -0.593642 -0.319991 0.329270 -0.597075 -0.544796 0.507969 -0.679600 -0.373758 -0.385819 -0.234826 -0.228447 -0.232978 0.304975 0.229324 0.244570 0.254779 0.258089 0.226946 0.213608 0.230833 0.264531 0.256038 0.227876 0.228247 0.230062 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 0.308797 0.110374 -0.216929 -0.018428 -0.288666 0.153903 0.329270 -0.084206 -0.544796 0.507969 -0.008213 -0.109227 -0.129780 -0.006950 -0.000200 -0.002917 0.00000 -3.33602643e-01 -8.02099037e-01 -1.35940964e-01 2.01087973e+02 1.53623443e+01 1.97907102e+02 -4.85762541e+00 1.08184642e-02 1.08151931e+02 -12.3318 -2.5733 -0.0028 -0.0027 -0.0027 4.0668 19.7668 35.5782 51.4182 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 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