Gaussian 09 GINC-KIMIK2020 CBGUSER 000245729 EM64L-G09RevD.01 1-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 218.21019999999993 0 1 AuxInfo=1/0/N:16,14,15,12,13,9,10,8,11,5,4,7,6,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:27SO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;s2s3s5;s1s4;s4;s5;s5;s7;s8;s11s12;s9;s10;s14s15;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10195.inp" -scrdir="/scratch/" chk=000245729.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 000245729 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 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 4 4 5 5 5 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 7 27 6 4 6 17 7 8 6 9 10 11 12 18 14 19 15 20 13 21 13 22 23 16 24 16 25 26 1.7558 1.3514 1.2135 1.4235 1.4153 1.0319 1.4115 1.4111 1.4999 1.401 1.4007 1.3968 1.3919 1.0967 1.3978 1.0913 1.3976 1.09 1.3948 1.092 1.402 1.0913 1.0873 1.3989 1.0895 1.3993 1.0892 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 4 6 3 3 7 6 6 9 2 2 3 1 1 4 4 4 12 5 5 14 5 5 15 7 7 13 8 8 13 11 11 12 9 9 16 10 10 16 14 14 15 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 27 6 17 17 7 8 8 9 10 10 3 5 5 4 11 11 12 18 18 14 19 19 15 20 20 13 21 21 13 22 22 12 23 23 16 24 24 16 25 25 15 26 26 99.3967 125.9983 116.4027 117.5691 119.0487 122.1414 118.8099 118.665 120.7299 120.5733 123.1874 124.0156 112.7949 120.5081 118.6738 120.7597 119.9029 120.0781 120.019 119.5529 120.0488 120.3966 119.5467 120.3501 120.0999 120.0012 120.0689 119.9299 120.9328 119.3902 119.6769 119.5878 120.2829 120.1292 120.0687 119.8603 120.0704 120.0812 119.8951 120.0236 120.1736 119.9169 119.9092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 6 6 17 17 4 4 17 17 3 3 8 8 3 3 7 7 9 9 10 10 6 6 10 10 6 6 9 9 1 1 4 4 4 4 18 18 5 5 19 19 5 5 20 20 7 7 21 21 8 8 22 22 9 9 24 24 10 10 25 25 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 7 7 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 4 11 7 8 7 8 2 5 2 5 1 11 1 11 12 18 12 18 2 3 2 3 14 19 14 19 15 20 15 20 13 21 13 21 13 22 13 22 16 24 16 24 16 25 16 25 12 23 12 23 11 23 11 23 15 26 15 26 14 26 14 26 -100.3214 82.4364 177.0735 -2.9122 -4.9742 175.0401 0.6415 -179.8671 -177.2895 2.2019 1.93 179.1142 -178.0838 -0.8996 -179.5582 0.4455 0.4561 -179.5402 59.4991 -119.9874 -118.4609 62.0527 -178.6745 0.8497 -0.7113 178.8129 178.3874 -0.9506 0.4664 -178.8715 178.0219 -1.9038 0.7869 -179.1388 0.0962 179.9718 -179.9076 -0.0319 0.4366 -179.8602 -179.0859 0.6173 0.0531 -179.8077 179.3928 -0.4681 -0.2212 179.8966 179.7046 -0.1776 -0.2193 179.6631 179.9054 -0.2122 0.0773 179.8628 -179.6252 0.1603 -0.3242 179.8903 179.5365 -0.2491 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 162 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 27 27 27 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= 7503 NPrTT= 38043 LenC2= 6674 LenP2D= 21926. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.33D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00295 0.00603 0.01127 0.01457 0.01600 0.01783 0.01859 0.01952 0.02054 0.02076 0.02081 0.02090 0.02095 0.02101 0.02104 0.02108 0.02112 0.02113 0.02144 0.02163 0.02337 0.02799 0.03771 0.05407 0.13602 0.14983 0.15445 0.15778 0.15975 0.16000 0.16002 0.16030 0.16043 0.16073 0.16236 0.17721 0.21369 0.21915 0.22009 0.22079 0.22826 0.23344 0.23739 0.24453 0.25451 0.26425 0.28725 0.30192 0.33873 0.34314 0.34564 0.34671 0.34743 0.34834 0.34875 0.34919 0.35136 0.35389 0.39325 0.41291 0.41525 0.41881 0.42870 0.43182 0.43800 0.44877 0.45214 0.45535 0.45936 0.46388 0.47891 0.48397 0.50853 0.58950 0.85955 RFO step: Lambda= 0.00000000D+00. 1 2 0.00031100 0.00000006 0.00000021 0.00000021 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 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 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 3.52090 2.62750 2.40165 2.67197 2.63848 1.94297 2.70268 2.69002 2.85131 2.68139 2.68556 2.66098 2.66363 2.06234 2.66353 2.06890 2.66840 2.07312 2.67107 2.06807 2.67100 2.07039 2.06861 2.67436 2.06996 2.67233 2.07004 2.07041 1.69273 2.24833 1.97588 2.05897 2.06127 2.15175 2.07012 2.04142 2.16183 2.07963 2.15351 2.12071 2.00887 2.09635 2.07703 2.10860 2.09340 2.06747 2.12230 2.10350 2.05948 2.12018 2.09874 2.11698 2.06676 2.09794 2.07827 2.10698 2.11502 2.07525 2.09291 2.08098 2.09478 2.10742 2.09597 2.09209 2.09512 2.09817 2.08969 2.09528 2.09021 2.09769 2.09524 -1.56475 1.62919 3.10447 -0.04722 -0.03550 3.09600 -0.08265 3.07372 3.05725 -0.06957 0.01638 3.10467 -3.11560 -0.02731 -3.11641 0.02834 0.01503 -3.12340 -0.30040 2.82672 2.81432 -0.34174 3.13381 -0.00016 0.01777 -3.11619 -3.12787 -0.02709 -0.01370 3.08707 3.11181 -0.03086 0.02294 -3.11972 0.00150 3.13958 3.13983 -0.00528 -0.00799 3.13599 3.12571 -0.01349 -0.00012 3.13090 -3.10205 0.02897 -0.00594 3.13659 3.13674 -0.00391 -0.00626 3.13439 3.13888 -0.00366 -0.00603 -3.13805 3.13317 0.00115 0.01006 -3.14109 -3.12092 0.01112 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00003 0.00001 -0.00004 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00004 0.00007 0.00003 0.00011 0.00009 0.00017 -0.00025 -0.00020 -0.00030 -0.00026 0.00007 0.00004 0.00000 -0.00003 -0.00003 -0.00001 0.00005 0.00006 -0.00046 -0.00050 -0.00050 -0.00055 -0.00002 0.00003 0.00003 0.00007 0.00002 -0.00011 -0.00003 -0.00015 -0.00004 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00004 -0.00003 0.00000 0.00000 -0.00005 -0.00005 0.00000 -0.00003 0.00013 0.00009 0.00004 0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00003 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 0.00002 0.00001 0.00006 0.00004 -0.00011 0.00000 0.00000 0.00000 0.00004 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00006 -0.00003 0.00001 -0.00012 0.00011 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00030 -0.00024 0.00024 0.00027 0.00011 0.00015 0.00000 0.00003 0.00013 0.00016 0.00014 0.00008 0.00011 0.00004 -0.00008 -0.00010 -0.00004 -0.00006 -0.00006 -0.00009 -0.00007 -0.00010 0.00000 0.00008 0.00001 0.00009 0.00001 -0.00003 0.00000 -0.00004 -0.00008 -0.00006 -0.00001 0.00001 0.00001 0.00001 0.00004 0.00004 -0.00001 -0.00002 -0.00010 -0.00010 -0.00001 -0.00004 0.00004 0.00001 -0.00002 -0.00002 -0.00004 -0.00004 0.00002 0.00002 0.00002 0.00002 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00004 0.00003 -0.00011 0.00001 -0.00002 0.00000 0.00005 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 0.00000 -0.00003 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00003 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00006 -0.00004 0.00001 -0.00011 0.00010 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00026 -0.00016 0.00027 0.00038 0.00020 0.00032 -0.00025 -0.00017 -0.00018 -0.00010 0.00022 0.00012 0.00011 0.00001 -0.00011 -0.00012 0.00001 0.00000 -0.00051 -0.00059 -0.00057 -0.00065 -0.00002 0.00011 0.00004 0.00017 0.00003 -0.00014 -0.00003 -0.00020 -0.00012 -0.00008 -0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00014 -0.00015 0.00000 -0.00006 0.00016 0.00010 0.00002 0.00000 -0.00002 -0.00004 0.00000 0.00002 -0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00003 0.00001 0.00009 0.00007 3.52078 2.62751 2.40163 2.67198 2.63853 1.94297 2.70271 2.69002 2.85130 2.68139 2.68558 2.66099 2.66363 2.06234 2.66353 2.06891 2.66839 2.07312 2.67107 2.06807 2.67101 2.07039 2.06861 2.67437 2.06996 2.67233 2.07004 2.07042 1.69275 2.24837 1.97588 2.05894 2.06125 2.15176 2.07013 2.04142 2.16181 2.07965 2.15354 2.12068 2.00886 2.09637 2.07702 2.10858 2.09340 2.06749 2.12229 2.10347 2.05954 2.12015 2.09874 2.11688 2.06686 2.09796 2.07826 2.10696 2.11503 2.07525 2.09290 2.08098 2.09479 2.10741 2.09598 2.09210 2.09511 2.09815 2.08971 2.09527 2.09022 2.09768 2.09524 -1.56501 1.62903 3.10474 -0.04684 -0.03530 3.09632 -0.08290 3.07355 3.05707 -0.06967 0.01660 3.10479 -3.11549 -0.02730 -3.11652 0.02822 0.01504 -3.12340 -0.30091 2.82614 2.81374 -0.34239 3.13380 -0.00004 0.01782 -3.11603 -3.12784 -0.02723 -0.01374 3.08687 3.11168 -0.03094 0.02291 -3.11971 0.00148 3.13957 3.13982 -0.00528 -0.00800 3.13597 3.12557 -0.01364 -0.00012 3.13084 -3.10189 0.02907 -0.00592 3.13659 3.13672 -0.00396 -0.00627 3.13441 3.13887 -0.00364 -0.00605 -3.13806 3.13315 0.00115 0.01009 -3.14108 -3.12083 0.01119 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.001564 0.000311 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.534521e-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 1 1 2 3 3 3 4 4 5 5 5 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 7 27 6 4 6 17 7 8 6 9 10 11 12 18 14 19 15 20 13 21 13 22 23 16 24 16 25 26 1.8632 1.3904 1.2709 1.4139 1.3962 1.0282 1.4302 1.4235 1.5089 1.4189 1.4211 1.4081 1.4095 1.0913 1.4095 1.0948 1.4121 1.097 1.4135 1.0944 1.4134 1.0956 1.0947 1.4152 1.0954 1.4141 1.0954 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 4 4 6 3 3 7 6 6 9 2 2 3 1 1 4 4 4 12 5 5 14 5 5 15 7 7 13 8 8 13 11 11 12 9 9 16 10 10 16 14 14 15 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 27 6 17 17 7 8 8 9 10 10 3 5 5 4 11 11 12 18 18 14 19 19 15 20 20 13 21 21 13 22 22 12 23 23 16 24 24 16 25 25 15 26 26 96.9863 128.82 113.2099 117.97 118.1021 123.2861 118.6094 116.9646 123.8637 119.1541 123.3869 121.508 115.0996 120.1118 119.005 120.8141 119.9432 118.4575 121.599 120.5217 117.9994 121.4774 120.2489 121.2942 118.4169 120.2032 119.0759 120.7209 121.1818 118.9031 119.9148 119.2316 120.0223 120.7461 120.0902 119.868 120.0416 120.2163 119.7305 120.0504 119.7604 120.1888 120.0486 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 6 6 17 17 4 4 17 17 3 3 8 8 3 3 7 7 9 9 10 10 6 6 10 10 6 6 9 9 1 1 4 4 4 4 18 18 5 5 19 19 5 5 20 20 7 7 21 21 8 8 22 22 9 9 24 24 10 10 25 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 7 7 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 4 11 7 8 7 8 2 5 2 5 1 11 1 11 12 18 12 18 2 3 2 3 14 19 14 19 15 20 15 20 13 21 13 21 13 22 13 22 16 24 16 24 16 25 16 25 12 23 12 23 11 23 11 23 15 26 15 26 14 26 14 -89.6533 93.346 177.873 -2.7056 -2.0337 177.3877 -4.7354 176.111 175.1675 -3.9861 0.9386 177.8842 -178.5106 -1.5649 -178.5573 1.6238 0.8614 -178.9575 -17.2117 161.9594 161.2484 -19.5805 179.5543 -0.0089 1.0184 -178.5448 -179.2136 -1.5524 -0.7851 176.876 178.2933 -1.7681 1.3143 -178.7471 0.0857 179.8844 179.8988 -0.3025 -0.4577 179.6791 179.0901 -0.7731 -0.0067 179.3873 -177.7344 1.6596 -0.3403 179.7134 179.7221 -0.2242 -0.3588 179.5871 179.8445 -0.2096 -0.3454 -179.7973 179.5176 0.0657 0.5763 -179.971 -178.8157 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 218.21019999999993 AuxInfo=1/0/N:16,14,15,12,13,9,10,8,11,5,4,7,6,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:27SO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;s2s3s5;s1s4;s4;s5;s5;s7;s8;s11s12;s9;s10;s14s15;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.281436 0.000000 3.006439 2.314276 0.000000 2.755294 2.919432 1.423543 0.000000 4.993548 2.399723 2.428445 3.801244 0.000000 4.400047 1.213538 1.415265 2.529380 1.499855 0.000000 1.755814 4.316860 2.443398 1.411528 4.848950 3.782039 0.000000 4.056337 2.795025 2.480971 1.411140 4.483855 3.007123 2.429714 0.000000 5.985206 3.065057 3.495170 4.799615 1.400977 2.495636 5.866645 5.357325 0.000000 5.063595 3.463208 3.052672 4.413865 1.400703 2.521620 5.237668 5.273963 2.433305 0.000000 2.717966 5.281130 3.729936 2.441322 6.158132 4.966516 1.396768 2.806224 7.145269 6.587702 0.000000 4.540521 4.126964 3.743116 2.426356 5.867219 4.397472 2.785462 1.391924 6.728353 6.606380 2.417031 0.000000 4.021888 5.209002 4.239199 2.816157 6.591001 5.218364 2.417585 2.430879 7.520501 7.180956 1.394802 1.401969 0.000000 6.877445 4.392947 4.681647 6.052607 2.418329 3.782248 7.013507 6.710661 1.397795 2.802919 8.344043 8.085677 8.820872 0.000000 6.097935 4.677275 4.363367 5.753500 2.417862 3.799074 6.500050 6.644665 2.802541 1.397616 7.875054 7.985083 8.535135 2.425397 0.000000 6.925971 5.052312 5.031643 6.453862 2.789715 4.289135 7.286352 7.262242 2.422833 2.423172 8.665206 8.637266 9.269944 1.398884 1.399279 0.000000 2.481062 3.203564 1.031889 2.097064 2.518182 2.102276 2.588043 3.378733 3.560555 2.828345 3.980131 4.521765 4.770471 4.538390 3.993882 4.714216 0.000000 4.932714 2.069138 2.730188 2.178355 4.183924 2.696532 3.428201 1.096675 4.933396 5.109304 3.902866 2.160443 3.422550 6.310595 6.448036 6.958794 3.746128 0.000000 6.292629 2.952902 3.715072 4.832268 2.164442 2.692681 5.968963 5.185071 1.091298 3.420467 7.144319 6.501132 7.378058 2.165276 3.893745 3.414318 3.958835 4.669551 0.000000 4.642262 3.656586 2.947600 4.133624 2.166313 2.740198 4.824570 5.036942 3.421336 1.089985 6.124525 6.281011 6.756418 3.892851 2.160873 3.411461 2.718211 4.999911 4.320493 0.000000 2.849575 6.321713 4.603448 3.429752 7.008549 5.916715 2.161444 3.898201 8.000253 7.330800 1.091992 3.408249 2.158194 9.134786 8.558565 9.383429 4.671691 4.994837 8.042401 6.820760 0.000000 5.631769 4.544248 4.626246 3.413070 6.553622 5.055293 3.876782 2.149278 7.333781 7.364751 3.404765 1.091325 2.161375 8.717030 8.742863 9.342890 5.483975 2.476149 7.009363 7.072736 4.308012 0.000000 4.875808 6.207401 5.326489 3.903449 7.672621 6.285214 3.404987 3.412969 8.585917 8.258860 2.158071 2.162895 1.087317 9.895793 9.615283 10.357167 5.839815 4.314749 8.404674 7.806726 2.487954 2.488089 0.000000 7.745566 5.136554 5.574387 6.896801 3.406496 4.652359 7.868851 7.482577 2.158046 3.892375 9.170390 8.837175 9.606533 1.089461 3.412567 2.161266 5.454775 7.029440 2.492423 4.982293 9.963717 9.418486 10.665858 0.000000 6.483080 5.565106 5.095487 6.426451 3.406072 4.677034 7.042678 7.377797 3.891760 2.158072 8.401919 8.673794 9.137102 3.411975 1.089238 2.160938 4.637322 7.248226 4.982935 2.487155 9.009621 9.461590 10.200525 4.311422 0.000000 7.822103 6.122070 6.093407 7.516938 3.879610 5.378993 8.298651 8.349679 3.409645 3.409840 9.686320 9.722415 10.332221 2.159989 2.160262 1.089895 5.714174 8.045761 4.314075 4.310304 10.367008 10.432664 11.419395 2.488352 2.487741 0.000000 1.351440 5.730182 3.563055 3.330184 5.409664 4.870055 2.384137 4.545680 6.579694 5.180003 3.139137 4.965814 4.399575 7.400999 6.196719 7.233464 3.075780 5.405873 7.034316 4.504466 3.150639 6.026187 5.181562 8.360990 6.388415 8.096259 0.000000 1.0180893 0.2509284 0.2120946 -9.93860 -9.92382 -9.91819 -9.91568 -9.91550 -9.91491 -9.91419 -9.91357 -9.90822 -9.90537 -9.90105 -7.70071 -5.72376 -5.71820 -5.70921 -0.98775 -0.86846 -0.80005 -0.78990 -0.73856 -0.71008 -0.69178 -0.67975 -0.65355 -0.59891 -0.56751 -0.56095 -0.54659 -0.52033 -0.49780 -0.48139 -0.44787 -0.43913 -0.42553 -0.41297 -0.40712 -0.40225 -0.39039 -0.38658 -0.38031 -0.36761 -0.35436 -0.34092 -0.33247 -0.32436 -0.32168 -0.31358 -0.30252 -0.28062 -0.24362 -0.24107 -0.23759 -0.22551 -0.21216 -0.20268 -0.06600 -0.05014 -0.04761 -0.03846 0.00018 0.01729 0.03560 0.08060 0.08919 0.09338 0.10764 0.12396 0.12551 0.13117 0.13559 0.13806 0.14572 0.14909 0.16742 0.17367 0.19052 0.20157 0.20703 0.22295 0.23090 0.24358 0.25388 0.25465 0.26141 0.26953 0.27984 0.28972 0.29550 0.30004 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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 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 -88.09547 -18.74820 -14.03909 -10.01119 -9.96195 -9.93860 -9.92382 -9.91819 -9.91568 -9.91550 -9.91491 -9.91419 -9.91357 -9.90822 -9.90537 -9.90105 -7.70071 -5.72376 -5.71820 -5.70921 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9.061038 9.938896 1.095374 3.440823 2.180551 5.927814 7.069982 2.526733 5.018692 10.412918 9.576259 11.014723 0.000000 5.890574 5.836030 4.991788 6.312534 3.447124 4.755845 6.760382 7.430848 3.919158 2.174399 8.139938 8.701093 9.025735 3.441036 1.095419 2.179714 4.360107 7.415407 5.013464 2.477554 8.633759 9.571977 10.086550 4.347665 0.000000 7.869455 6.158739 6.213983 7.626652 3.935270 5.442030 8.402473 8.483989 3.440613 3.442337 9.800818 9.869205 10.472958 2.182330 2.179858 1.095615 5.891716 8.166808 4.359085 4.331831 10.457562 10.584267 11.565902 2.514519 2.511315 0.000000 1.390413 5.614362 3.431804 3.313018 5.196282 4.675810 2.456600 4.563430 6.430828 4.952540 3.315319 5.059113 4.564961 7.278330 6.016396 7.100511 2.840842 5.363806 6.886910 4.261658 3.377104 6.122215 5.380990 8.264514 6.209555 7.984600 0.000000 0.9960792 0.2510540 0.2028539 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= 185 186 186 186 186 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7503 NPrTT= 38043 LenC2= 6644 LenP2D= 21782. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 7.01D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 186 186 186 186 186 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1028.83027252941 -1028.78321196565 0.047060563753 -1029.00879908479 -0.225587119137 -1029.01681840014 -0.008019315352 -1029.10229383487 -0.085475434731 -1029.10452484563 -0.002231010756 -1029.10494310553 -0.000418259901 -1029.10503645220 -0.000093346673 -1029.10503914818 -0.000002695974 -1029.10503777364 0.000001374541 -1029.10503780181 -0.000000028176 -1029.10503787980 -0.000000077986 -1029.10503800981 -0.000000130011 -1029.10503801431 -0.000000004504 -1029.10503801447 -0.000000000159 -1029.10503801449 -0.000000000016 -1029.10503801447 0.000000000024 -1029.10503801 17 1.025668592540e+03 -4.575446802181e+03 1.440459626802e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.49328616e-01 -1.00315383e+00 6.04870272e-02 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 16 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.019663313 -0.031609215 -0.029538516 0.008025775 0.070825062 0.022785013 -0.001358701 0.002826475 0.002374190 -0.015900966 0.001308148 0.001494794 0.010105142 0.004133853 -0.000450598 -0.001478289 -0.068670635 -0.023554745 0.010024379 0.015797773 0.007113462 -0.008714907 0.014434509 0.004435557 -0.000722275 0.008269927 -0.003872336 0.005066195 -0.006069050 0.003308201 0.007782825 -0.002278208 -0.001474455 0.007854800 0.005721832 0.001713628 0.010840512 0.004949460 0.001838210 -0.005706694 0.005849028 -0.006686010 -0.003879357 -0.008399000 0.005450341 -0.010660483 -0.004740373 -0.000539280 0.003167930 0.002825250 0.001523381 0.001803204 -0.005175981 -0.001692400 0.001453286 0.002086878 -0.000805962 0.002803553 -0.001553643 0.002516036 -0.000565052 -0.002241122 -0.001212585 0.000607008 0.002714465 0.000723373 0.005344736 0.000241245 -0.000133208 -0.002613459 0.001657606 -0.002646080 -0.001475414 -0.003263741 0.002401283 -0.003697844 -0.001373072 -0.000303392 0.001557407 -0.008267471 0.015232098 0.070825062 0.013847754 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1029.12251605772 -1029.12254261618 -0.000026558464 -1029.12254259726 0.000000018921 -1029.12254269936 -0.000000102098 -1029.12254274981 -0.000000050448 -1029.12254275457 -0.000000004757 -1029.12254275479 -0.000000000221 -1029.12254275477 0.000000000015 -1029.12254275481 -0.000000000035 -1029.12254275 9 1.024825439684e+03 -4.550742554524e+03 1.428549724023e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 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 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 -88.107073 -18.742241 -14.045555 -10.013129 -9.968852 -9.951087 -9.930427 -9.925213 -9.921212 -9.921042 -9.920712 -9.917939 -9.915393 -9.915324 -9.913238 -9.908189 -7.709098 -5.732115 -5.727407 -5.717959 -0.955831 -0.872076 -0.792708 -0.783860 -0.726109 -0.707749 -0.688181 -0.679409 -0.655687 -0.603500 -0.567814 -0.559523 -0.545974 -0.521880 -0.500540 -0.478003 -0.445463 -0.438863 -0.414251 -0.410436 -0.404136 -0.401608 -0.388357 -0.386078 -0.383572 -0.361653 -0.355402 -0.339128 -0.330634 -0.323309 -0.322718 -0.311589 -0.305190 -0.278858 -0.241169 -0.237890 -0.236487 -0.235622 -0.210621 -0.203955 -0.085642 -0.054163 -0.050586 -0.038208 -0.004880 0.002183 0.010483 0.067703 0.090709 0.099733 0.102692 0.115719 0.122153 0.130272 0.130936 0.137471 0.149381 0.159839 0.168128 0.171124 0.190289 0.200112 0.207843 0.218530 0.223388 0.246545 0.249053 0.253452 0.266971 0.269602 0.276728 0.287132 0.291098 0.291670 0.322504 0.324566 0.329367 0.333406 0.341016 0.344278 0.349714 0.357470 0.362316 0.365105 0.371799 0.375538 0.385973 0.387603 0.393729 0.395943 0.401994 0.406695 0.412056 0.418909 0.429144 0.437564 0.445778 0.452667 0.459836 0.477790 0.483704 0.496994 0.501716 0.528609 0.539487 0.553622 0.577125 0.586347 0.592594 0.605098 0.615789 0.618691 0.634885 0.643080 0.659066 0.687554 0.714041 0.718990 0.729195 0.739947 0.771732 0.794500 0.852940 0.858294 0.887227 0.905002 0.916800 0.919623 0.931138 0.953499 0.970154 0.974492 0.997034 1.022726 1.029256 1.050976 1.105651 1.124239 1.149196 1.162836 1.167965 1.203365 1.244024 1.275655 1.286277 1.353133 1.413351 1.465261 1.482125 1.718132 5.122962 5.131991 5.143010 7.438971 22.257163 22.318627 22.489743 22.534890 22.543804 22.566666 22.582799 22.639912 22.654583 22.666976 22.674967 22.763591 22.769014 31.509505 41.560034 191.686269 121.096001 29.117287 22.043891 15.957008 15.956490 15.955499 15.953833 15.954772 15.955993 15.955087 15.955898 15.955725 15.954486 15.955713 15.955964 15.954315 18.391309 17.452095 17.459343 17.472189 2.431545 2.093606 1.540638 1.581027 1.869482 1.645560 1.618870 1.704157 1.960250 1.670853 1.477474 1.491645 1.588750 1.588135 1.282812 1.228727 1.313948 1.486663 1.404062 1.448264 1.397790 1.313430 1.283559 1.274678 1.322571 1.950997 1.509418 1.251327 1.363455 1.499376 1.256424 1.427001 1.644934 1.476084 1.210445 1.263983 1.592690 1.548300 2.383451 1.563445 1.675863 1.395800 1.380846 1.519176 2.013736 1.741593 1.923406 1.520366 1.703686 1.363851 1.787592 1.517497 1.155884 1.230499 1.224967 1.295700 1.415883 1.694511 1.575164 1.589201 1.836371 1.074806 1.094470 1.242241 1.111570 1.346613 1.320590 1.725776 1.275760 1.296065 1.569288 1.377953 1.831720 1.370456 1.714131 1.422891 1.454688 1.423348 1.497950 1.858320 1.838160 1.803334 1.891719 1.474923 1.598267 1.537781 1.938279 1.599215 1.778491 1.604436 1.741387 1.815043 1.946008 2.249075 2.321458 1.995045 2.134868 2.651075 1.667210 2.153564 1.821139 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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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 0.74103 1.22737 0.97751 1.00822 1.06747 0.91346 1.80899 1.79513 1.79218 0.20973 0.21194 0.21144 0.82977 0.65137 0.62717 0.90757 0.55462 0.49580 1.13251 0.85919 0.97148 0.86690 1.31925 1.03372 1.02570 0.44634 0.22473 0.38696 1.15912 0.83109 0.82167 0.75687 0.96481 1.01329 1.14803 0.12862 0.17076 0.47098 1.17440 0.81402 0.76625 0.30318 0.82032 0.94135 0.80656 -0.07858 -0.28841 0.17101 1.17436 0.81389 0.75271 0.48040 0.89848 0.91095 0.79339 -0.06537 -0.20815 0.20417 1.17452 0.81398 0.78881 0.25563 0.89593 0.85117 0.74356 0.09839 0.06650 0.17235 1.17439 0.81396 0.72969 0.69414 0.92040 0.80365 0.84876 0.18761 0.03955 0.29780 1.17436 0.81407 0.75397 0.54314 0.93624 0.92194 0.76562 0.04232 0.14442 0.23285 1.17440 0.81402 0.75551 0.56208 0.91388 0.94713 0.74384 0.02121 0.18879 0.21892 1.17438 0.81403 0.75093 0.56590 0.93208 0.90825 0.77086 0.12034 0.07629 0.23385 1.17442 0.81406 0.75784 0.51800 0.91055 0.93717 0.75737 0.01527 0.08237 0.21525 1.17443 0.81411 0.75680 0.53739 0.91908 0.93446 0.74732 -0.01181 0.10469 0.24102 1.17440 0.81418 0.75427 0.52505 0.93955 0.89985 0.77083 0.15017 -0.02067 0.24112 1.17441 0.81414 0.75586 0.52896 0.93178 0.91429 0.75929 0.07830 0.03212 0.23576 1.17441 0.81413 0.75539 0.52486 0.90991 0.93032 0.76444 -0.01981 0.15361 0.23526 1.17444 0.81415 0.75882 0.52603 0.93788 0.90708 0.75059 0.13324 0.00048 0.22383 0.48526 0.19649 0.50403 0.18126 0.50971 0.21492 0.51665 0.26017 0.51370 0.23194 0.51504 0.25303 0.51489 0.25117 0.51533 0.25129 0.51545 0.25300 0.51529 0.25101 0.48836 0.38535 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 S O N C C C C C C C C C C C C C H H H H H H H H H H H -0.030774 -0.266786 -0.465248 0.569896 0.245168 0.139146 -0.509952 -0.328921 -0.339769 -0.346922 -0.182300 -0.217481 -0.248739 -0.224921 -0.242531 -0.226529 0.318253 0.314710 0.275371 0.223177 0.254362 0.231928 0.233936 0.233386 0.231551 0.233694 0.126294 0.00000 -1.55871245e-01 -9.32939846e-01 4.64043672e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3962 -2.3713 1.1795 2.6779 -79.3338 -100.2639 -103.3092 4.4921 1.0409 -1.8336 14.9685 -5.9616 -9.0069 4.4921 1.0409 -1.8336 -70.7483 67.1055 2.1746 -26.8216 32.0992 2.3354 -14.4226 15.0661 5.5350 -17.6911 -4661.3603 -1408.4685 -168.8475 109.4054 -92.6688 136.7703 35.3699 -65.8648 39.2314 -1048.5077 -1038.7850 -245.0434 20.6023 -10.4055 -1.7169 0 -1029.1225428 4.739E-9 7.159E-6 11.1287236,-4.432287,-6.6964366,3.3397486,0.7738477,-1.3632047 C01 [X(C13H11N1O1S1)] -0.1558712 -0.9329398 0.4640437 @ 0.000010151 0.000020478 -0.000010565 -0.000009425 0.000005686 0.000001261 0.000012628 -0.000009987 0.000007345 0.000000428 0.000007471 -0.000008360 0.000000724 0.000012077 0.000003053 -0.000004916 -0.000004892 -0.000008709 -0.000014161 -0.000032714 0.000009829 -0.000003308 0.000002406 -0.000001053 0.000009204 -0.000002720 0.000006572 -0.000017343 -0.000018339 0.000003085 0.000002294 0.000005645 0.000002056 0.000000546 0.000000262 0.000001600 0.000002221 -0.000005770 -0.000002911 0.000002328 0.000002666 -0.000002569 0.000003662 0.000001303 0.000004473 0.000002254 -0.000000889 -0.000002588 0.000005139 0.000006846 0.000006809 0.000003086 -0.000001532 -0.000000594 -0.000003675 0.000006453 -0.000006107 0.000000539 0.000007219 -0.000006248 0.000001490 -0.000001455 0.000000355 0.000000910 -0.000000150 -0.000000935 0.000001056 -0.000000415 0.000000247 -0.000000587 -0.000000257 0.000001304 -0.000003137 -0.000000006 -0.000001033 -0.000000974 0.000000272 0.000000229 -0.000001134 0.000000344 0.000003455 218.21019999999993 AuxInfo=1/0/N:16,14,15,12,13,9,10,8,11,5,4,7,6,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:27SO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;s2s3s5;s1s4;s4;s5;s5;s7;s8;s11s12;s9;s10;s14s15;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000245729 EM64L-G09RevD.01 1-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H11NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.21019999999993 0 1 AuxInfo=1/0/N:16,14,15,12,13,9,10,8,11,5,4,7,6,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:27SO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;s2s3s5;s1s4;s4;s5;s5;s7;s8;s11s12;s9;s10;s14s15;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11408.inp" -scrdir="/scratch/" chk=000245729-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 000245729 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 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000055 0.000017 0.033999 0.009829 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.227203e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1068.2448233620 190 440 190 60 60 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 27 27 27 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 0 218.21019999999993 AuxInfo=1/0/N:16,14,15,12,13,9,10,8,11,5,4,7,6,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:27SO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;s2s3s5;s1s4;s4;s5;s5;s7;s8;s11s12;s9;s10;s14s15;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.382035 0.000000 3.052891 2.348946 0.000000 2.861926 2.983568 1.413948 0.000000 4.968553 2.428198 2.452213 3.824386 0.000000 4.403909 1.270898 1.396222 2.534527 1.508851 0.000000 1.863180 4.392296 2.439228 1.430198 4.856093 3.781083 0.000000 4.179469 2.907736 2.496973 1.423499 4.556886 3.072619 2.453880 0.000000 6.334509 2.843923 3.710964 5.001610 1.418930 2.496313 6.140753 5.502559 0.000000 4.610664 3.711995 2.923891 4.304220 1.421138 2.585717 5.002643 5.323188 2.449022 0.000000 2.828172 5.386396 3.737840 2.468107 6.186375 4.992838 1.408129 2.833626 7.428675 6.392282 0.000000 4.674749 4.264770 3.768685 2.452783 5.952333 4.478064 2.812153 1.409531 6.910096 6.642690 2.438640 0.000000 4.154902 5.343320 4.264520 2.851974 6.658318 5.282997 2.446078 2.459187 7.769008 7.111033 1.413472 1.413435 0.000000 7.206487 4.246481 4.890644 6.251559 2.455890 3.807192 7.281495 6.862493 1.409479 2.827289 8.622820 8.271578 9.068429 0.000000 5.753720 4.870798 4.325802 5.711108 2.456692 3.867044 6.354039 6.721153 2.823834 1.412055 7.750705 8.051416 8.513947 2.447324 0.000000 6.960987 5.089049 5.140820 6.552479 2.839655 4.346600 7.375908 7.389812 2.447367 2.450217 8.767095 8.777121 9.401117 1.415212 1.414136 0.000000 2.428632 3.242866 1.028178 2.049945 2.561021 2.086425 2.513166 3.364169 3.930560 2.518683 3.917568 4.502045 4.735411 4.899288 3.862226 4.875056 0.000000 5.029230 2.179490 2.728789 2.167469 4.260403 2.767145 3.437203 1.091345 4.979564 5.254389 3.924851 2.188572 3.454805 6.376286 6.594151 7.075938 3.731948 0.000000 6.845363 2.481529 3.992813 5.106723 2.161150 2.644258 6.375082 5.336179 1.094814 3.430055 7.561521 6.709831 7.713896 2.190151 3.918255 3.449250 4.445112 4.642928 0.000000 3.728941 4.077378 2.662107 3.888703 2.200634 2.849408 4.332156 5.066504 3.453768 1.097047 5.703932 6.275149 6.556364 3.923417 2.161432 3.432320 1.991997 5.209069 4.347382 0.000000 2.922213 6.417536 4.600836 3.451859 7.012574 5.925198 2.162928 3.927879 8.303032 7.056904 1.094376 3.437682 2.185409 9.432233 8.359395 9.460452 4.591660 5.019024 8.510607 6.268340 0.000000 5.770332 4.688711 4.654865 3.439178 6.653255 5.150477 3.907731 2.163312 7.473868 7.469591 3.433491 1.095602 2.177778 8.865849 8.863833 9.489471 5.473231 2.511082 7.135769 7.186990 4.348460 0.000000 5.005967 6.357585 5.358976 3.946621 7.749508 6.362296 3.436960 3.451614 8.845808 8.196041 2.178187 2.185880 1.094660 10.155006 9.596822 10.494740 5.808209 4.363273 8.755926 7.614806 2.520252 2.519470 0.000000 8.253311 4.894870 5.844764 7.164483 3.446341 4.669672 8.255544 7.657445 2.173527 3.922658 9.571453 9.061039 9.938896 1.095374 3.440824 2.180551 5.927814 7.069981 2.526733 5.018693 10.412918 9.576259 11.014723 0.000000 5.890575 5.836030 4.991788 6.312534 3.447124 4.755845 6.760382 7.430848 3.919158 2.174399 8.139937 8.701094 9.025735 3.441036 1.095418 2.179714 4.360108 7.415407 5.013464 2.477555 8.633759 9.571976 10.086550 4.347665 0.000000 7.869456 6.158740 6.213983 7.626653 3.935270 5.442030 8.402473 8.483989 3.440614 3.442337 9.800817 9.869206 10.472958 2.182331 2.179857 1.095616 5.891717 8.166808 4.359085 4.331831 10.457562 10.584267 11.565902 2.514519 2.511314 0.000000 1.390413 5.614361 3.431804 3.313018 5.196282 4.675809 2.456600 4.563430 6.430828 4.952540 3.315319 5.059114 4.564962 7.278329 6.016396 7.100510 2.840842 5.363806 6.886911 4.261657 3.377104 6.122214 5.380990 8.264514 6.209554 7.984599 0.000000 C13H11NOS 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 0 218.21019999999993 AuxInfo=1/0/N:16,14,15,12,13,9,10,8,11,5,4,7,6,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:27SO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;s2s3s5;s1s4;s4;s5;s5;s7;s8;s11s12;s9;s10;s14s15;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9960792 0.2510540 0.2028539 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= 7503 NPrTT= 38043 LenC2= 6644 LenP2D= 21782. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 7.01D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 184 184 184 185 186 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1028.85349321926 -1028.72878784779 0.124705371469 -1029.01244216435 -0.283654316559 -1029.03255391594 -0.020111751598 -1029.11783468007 -0.085280764125 -1029.12151560130 -0.003680921228 -1029.12236530188 -0.000849700584 -1029.12247765066 -0.000112348783 -1029.12248216496 -0.000004514295 -1029.12254091918 -0.000058754221 -1029.12254070509 0.000000214090 -1029.12254109523 -0.000000390145 -1029.12254118630 -0.000000091065 -1029.12254119892 -0.000000012621 -1029.12254120062 -0.000000001698 -1029.12254120070 -0.000000000085 -1029.12254120072 -0.000000000017 -1029.12254120073 -0.000000000013 -1029.12254120 18 1.024825388448e+03 -4.550742417891e+03 1.428549664880e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242921. IVT= 129496 IEndB= 129496 NGot= 939524096 MDV= 774765016 LenX= 774765016 LenY= 774728475 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= 18145 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121601. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 9.29D-15 1.19D-09 XBig12= 5.91D+02 1.50D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.29D-15 1.19D-09 XBig12= 1.20D+02 2.48D+00. 81 vectors produced by pass 2 Test12= 9.29D-15 1.19D-09 XBig12= 5.37D-01 7.87D-02. 81 vectors produced by pass 3 Test12= 9.29D-15 1.19D-09 XBig12= 3.72D-04 1.89D-03. 65 vectors produced by pass 4 Test12= 9.29D-15 1.19D-09 XBig12= 7.12D-08 2.26D-05. 13 vectors produced by pass 5 Test12= 9.29D-15 1.19D-09 XBig12= 8.99D-12 2.46D-07. 2 vectors produced by pass 6 Test12= 9.29D-15 1.19D-09 XBig12= 1.81D-15 5.52D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 404 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.744 10.308 177.720 6.217 -4.116 75.941 455.538 10.241 392.447 17.529 -17.233 124.401 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1403.300S Thu Feb 1 02:12:18 2018 -88.10707 -18.74224 -14.04555 -10.01312 -9.96886 -9.95109 -9.93043 -9.92521 -9.92122 -9.92104 -9.92072 -9.91794 -9.91540 -9.91532 -9.91324 -9.90819 -7.70910 -5.73212 -5.72741 -5.71796 -0.95583 -0.87207 -0.79271 -0.78386 -0.72611 -0.70775 -0.68818 -0.67941 -0.65569 -0.60350 -0.56781 -0.55952 -0.54597 -0.52188 -0.50054 -0.47800 -0.44546 -0.43886 -0.41425 -0.41044 -0.40414 -0.40161 -0.38836 -0.38608 -0.38357 -0.36165 -0.35540 -0.33913 -0.33064 -0.32331 -0.32272 -0.31159 -0.30519 -0.27886 -0.24117 -0.23789 -0.23649 -0.23562 -0.21062 -0.20396 -0.08564 -0.05416 -0.05059 -0.03821 -0.00488 0.00218 0.01048 0.06770 0.09071 0.09972 0.10269 0.11572 0.12215 0.13027 0.13093 0.13747 0.14939 0.15983 0.16813 0.17112 0.19029 0.20012 0.20785 0.21852 0.22340 0.24654 0.24904 0.25345 0.26697 0.26956 0.27672 0.28713 0.29110 0.29167 0.32251 0.32457 0.32938 0.33337 0.34102 0.34427 0.34971 0.35747 0.36231 0.36510 0.37178 0.37551 0.38595 0.38760 0.39373 0.39594 0.40200 0.40671 0.41206 0.41891 0.42913 0.43756 0.44578 0.45267 0.45984 0.47778 0.48369 0.49700 0.50173 0.52862 0.53947 0.55362 0.57712 0.58635 0.59259 0.60510 0.61579 0.61869 0.63488 0.64309 0.65911 0.68755 0.71404 0.71900 0.72919 0.73994 0.77174 0.79449 0.85294 0.85829 0.88723 0.90500 0.91679 0.91962 0.93114 0.95348 0.97015 0.97449 0.99701 1.02270 1.02926 1.05099 1.10560 1.12423 1.14920 1.16281 1.16793 1.20335 1.24402 1.27566 1.28627 1.35312 1.41334 1.46525 1.48212 1.71814 5.12298 5.13199 5.14301 7.43897 22.25716 22.31863 22.48974 22.53489 22.54380 22.56666 22.58280 22.63991 22.65458 22.66697 22.67497 22.76359 22.76901 31.50951 41.56003 191.68627 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 S O N C C C C C C C C C C C C C H H H H H H H H H H H -0.030733 -0.266785 -0.465279 0.569928 0.245204 0.139219 -0.509989 -0.328994 -0.339740 -0.347018 -0.182290 -0.217468 -0.248762 -0.224936 -0.242540 -0.226533 0.318246 0.314731 0.275376 0.223208 0.254345 0.231918 0.233945 0.233397 0.231556 0.233697 0.126298 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 O N C C C C C C C C C C C C C 0.095565 -0.266785 -0.147033 0.569928 0.245204 0.139219 -0.509989 -0.014263 -0.064364 -0.123809 0.072055 0.014451 -0.014817 0.008461 -0.010984 0.007164 0.00000 1.18242152e-01 9.72482538e-01 3.87711913e-01 2.66744042e+02 1.03083855e+01 1.77720492e+02 6.21652053e+00 -4.11644955e+00 7.59407148e+01 -4.3643 -0.0014 0.0020 0.0024 2.4082 7.4387 30.1814 42.1273 70.3721 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 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 30.0549 42.1150 70.3677 90.8930 140.2552 169.8985 199.6319 214.0824 223.2514 288.3001 307.2182 370.0701 400.2190 405.9339 432.3782 440.6664 480.5332 538.9075 578.3047 614.3454 656.7864 683.5934 687.6427 700.7992 718.2264 758.4977 775.5519 793.0876 827.6879 854.8506 858.1230 868.6324 895.3806 937.6876 961.0134 986.5561 989.3227 1003.3215 1007.4963 1014.4585 1025.0752 1040.5695 1083.1669 1096.1711 1128.8291 1171.5704 1173.9855 1195.5596 1240.8777 1249.2568 1300.7841 1323.9464 1366.5845 1385.2026 1425.6977 1434.1920 1449.3656 1481.1463 1512.4123 1571.0440 1584.3644 1600.1202 1609.3543 1611.8754 2392.1923 3118.5188 3132.7715 3136.9462 3146.0738 3151.6324 3159.1187 3170.0775 3170.4818 3192.7676 3421.7129 4.3488 5.7464 6.2392 5.1405 4.2655 5.3575 3.3677 4.8023 1.6062 3.4864 7.4865 7.8130 3.5820 4.8434 4.5820 3.2455 5.4427 3.2624 6.6898 6.4300 6.7501 5.1144 6.1068 1.5174 2.5280 1.1329 1.4227 2.5207 4.9932 1.4009 1.3197 3.4001 1.4101 1.4440 1.3644 1.4737 4.7725 1.3227 1.3437 5.8804 2.5663 2.1548 1.7763 2.3541 1.6183 1.0661 1.0597 1.1216 1.6381 3.0915 1.7896 1.3878 6.7669 8.6207 2.5311 2.2943 2.4138 2.2795 2.3496 7.4265 4.4746 6.4522 5.1578 6.1694 1.0387 1.0877 1.0870 1.0863 1.0920 1.0916 1.0957 1.0988 1.1006 1.0952 1.0758 0.0023 0.0060 0.0182 0.0250 0.0494 0.0911 0.0791 0.1297 0.0472 0.1707 0.4163 0.6304 0.3380 0.4702 0.5047 0.3713 0.7405 0.5582 1.3182 1.4298 1.7156 1.4081 1.7013 0.4391 0.7683 0.3840 0.5042 0.9341 2.0154 0.6032 0.5726 1.5115 0.6661 0.7481 0.7424 0.8451 2.7522 0.7845 0.8036 3.5655 1.5888 1.3747 1.2279 1.6666 1.2150 0.8622 0.8605 0.9446 1.4861 2.8427 1.7841 1.4332 7.4458 9.7459 3.0312 2.7804 2.9875 2.9464 3.1665 10.7997 6.6179 9.7334 7.8707 9.4440 3.5020 6.2326 6.2855 6.2981 6.3679 6.3885 6.4428 6.5061 6.5180 6.5779 7.4214 0.3784 2.1717 1.7058 3.7759 1.0133 3.7845 1.7032 3.2763 24.2980 5.3990 5.2923 1.6525 0.5688 0.6642 1.5267 7.8345 0.8642 8.5614 17.3747 0.8297 8.8489 3.8791 2.8135 58.6776 35.3722 0.6877 171.4127 6.0321 0.7583 0.9244 4.3336 14.3438 8.3962 3.0616 4.2615 1.9426 0.4085 3.4802 1.8313 21.9976 5.7282 5.2846 20.1824 4.8017 0.0977 0.2721 2.2202 13.1777 10.2494 102.4908 57.9318 9.9386 177.4314 1.7524 83.6322 28.7739 11.2368 45.6680 544.4571 87.5941 39.2091 50.3197 49.1460 12.6844 23.2241 9.5907 1.4771 3.4074 19.8281 12.4659 15.0305 26.3051 17.1676 11.0130 78.3009 16 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.01 -0.01 0.14 0.00 -0.01 0.07 0.01 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.03 0.01 0.00 0.03 0.00 0.01 -0.09 -0.01 0.07 0.19 0.00 -0.08 -0.22 0.01 0.01 0.00 0.00 0.02 -0.13 0.01 0.02 -0.08 -0.02 0.08 0.16 -0.01 -0.07 -0.25 -0.02 0.02 -0.06 0.02 -0.01 0.02 0.00 0.01 -0.12 -0.01 0.11 0.35 -0.01 -0.16 -0.38 0.01 0.01 0.04 0.00 0.02 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