Gaussian 09 GINC-KIMIK2019 CBGUSER 000241840 EM64L-G09RevD.01 19-Jan-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 285.66529999999983 0 1 AuxInfo=1/0/N:14,16,11,13,15,9,8,10,17,12,19,18,1,7,6,5,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,18.1/rA:29ClSOO1N2N2NC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s2s8;s1s8;s8;s2s5;s10;s11;s12;s13s14;s6s15;s5s6s7;s3s4s17;s9;s9;s11;s13;s14;s15;s16;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26623.inp" -scrdir="/scratch/" chk=000241840.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 000241840 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 35 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 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 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 2 2 3 3 4 5 5 6 6 7 7 7 8 8 8 9 9 10 11 11 12 13 13 14 14 15 15 16 17 10 9 12 19 29 19 12 18 17 18 18 27 28 9 10 11 20 21 13 14 22 15 16 23 16 24 17 25 26 19 1.7256 1.8249 1.7502 1.3702 0.9984 1.2034 1.3506 1.394 1.3544 1.3922 1.3762 1.0094 1.0079 1.4882 1.4037 1.4079 1.1099 1.1114 1.3985 1.3955 1.0915 1.4095 1.3961 1.0906 1.4 1.0898 1.3979 1.0867 1.0896 1.5075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 19 12 17 18 18 27 9 9 10 2 2 2 8 8 20 1 1 8 8 8 14 2 2 5 10 10 16 11 11 16 12 12 17 13 13 14 6 6 15 5 5 6 3 3 4 2 3 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 12 29 18 18 27 28 28 10 11 11 8 20 21 20 21 21 8 13 13 14 22 22 5 15 15 16 23 23 16 24 24 17 25 25 14 26 26 15 19 19 6 7 7 4 17 17 104.6308 112.4741 116.2668 115.7594 119.7491 119.94 118.4079 122.6768 119.5292 117.7939 104.2477 110.2971 110.335 114.5527 112.4426 105.0558 120.4831 117.5583 121.9577 120.8032 119.4968 119.6996 118.0249 118.4514 123.5236 119.1951 120.2348 120.57 120.2906 119.8229 119.8865 115.8767 121.9977 122.1243 119.9592 119.9135 120.1273 124.2006 115.0319 120.7563 124.3647 117.9804 117.6339 121.4878 109.3504 129.1334 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 9 9 29 29 18 18 12 12 18 18 17 17 27 27 28 28 10 10 10 11 11 11 9 9 11 11 9 9 10 10 1 1 8 8 8 8 22 22 2 2 5 5 10 10 23 23 11 11 24 24 12 12 25 25 6 6 15 15 2 2 2 2 2 3 3 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 9 9 9 12 12 19 19 12 12 18 18 17 17 18 18 18 18 18 18 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 8 20 21 5 15 4 17 2 15 6 7 15 19 5 7 5 6 5 6 2 20 21 2 20 21 1 13 1 13 14 22 14 22 16 23 16 23 16 24 16 24 17 25 17 25 14 26 14 26 13 26 13 26 6 19 6 19 3 4 3 4 -174.1276 62.4357 -53.1865 -0.1112 179.9806 -2.7793 178.9912 179.7704 -0.3264 1.0115 -177.2741 0.4721 -178.3171 -1.078 177.2131 -173.2748 8.3225 -9.2198 172.3776 -103.6602 16.9689 136.8153 76.4249 -162.946 -43.0996 -0.3756 179.9722 179.5407 -0.1115 -179.9011 -0.1377 0.1799 179.9433 -179.7033 0.382 -0.0414 -179.9561 -0.0969 179.8406 -179.8598 0.0778 179.6968 0.1071 -0.2061 -179.7958 0.1287 -179.8733 -179.9568 0.0411 -0.0611 179.9409 -179.9986 0.0035 0.1275 178.8508 179.7166 -1.5601 -93.3941 88.5524 87.7713 -90.2823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 174 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= 10153 NPrTT= 51148 LenC2= 8278 LenP2D= 25860. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 7.63D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00213 0.00360 0.00675 0.01412 0.01563 0.01628 0.01772 0.01823 0.01958 0.01993 0.02031 0.02049 0.02089 0.02093 0.02100 0.02109 0.02116 0.02124 0.02130 0.02164 0.02185 0.02368 0.04529 0.05437 0.06195 0.06683 0.11557 0.13735 0.15380 0.15736 0.15977 0.15997 0.16003 0.16016 0.16017 0.16244 0.18380 0.21538 0.22013 0.22514 0.23560 0.23958 0.24377 0.24844 0.24957 0.24998 0.25022 0.25167 0.25277 0.25799 0.26772 0.27580 0.30867 0.32106 0.32428 0.32649 0.33692 0.34677 0.34740 0.34839 0.34866 0.35251 0.38980 0.41522 0.41793 0.42178 0.44286 0.44873 0.45660 0.45812 0.46035 0.46132 0.46348 0.46965 0.47426 0.48454 0.49154 0.51150 0.52162 0.54324 0.98405 RFO step: Lambda=-3.36467605D-08. 1 2 3 0.00194538 0.00000151 0.00000000 0.00000072 0.00000005 0.00000005 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 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 3.46272 3.62222 3.44107 2.65884 1.87957 2.35469 2.55936 2.60715 2.58263 2.58944 2.59391 1.92185 1.92000 2.84553 2.67740 2.68727 2.07807 2.08038 2.65978 2.66516 2.07030 2.68994 2.67067 2.06683 2.67243 2.06935 2.66654 2.05947 2.06940 2.84629 1.76651 1.89869 2.03658 2.01547 2.06950 2.09252 2.12039 2.14694 2.09611 2.04012 1.96597 1.80814 1.82385 1.96936 1.94934 1.93739 2.08691 2.05289 2.14336 2.12010 2.05639 2.10659 2.10177 2.04821 2.13313 2.07574 2.09695 2.11050 2.09379 2.09343 2.09596 2.02853 2.13991 2.11474 2.09325 2.08560 2.10433 2.15338 2.01703 2.11278 2.19921 2.04406 2.03991 2.13369 1.93741 2.21209 -1.69612 2.45351 0.42325 -0.07059 3.08461 0.00119 -3.14012 -3.11645 0.01086 -0.01327 3.13089 0.00383 -3.13656 0.00600 -3.13816 -3.13596 0.00796 -0.03622 3.10770 -1.52285 0.51702 2.71398 1.62430 -2.61901 -0.42205 0.01770 -3.13177 -3.12928 0.00443 3.13426 -0.02322 -0.00210 3.12360 3.13104 -0.00951 -0.00282 3.13982 -0.00174 3.13953 -3.12699 0.01428 3.12544 -0.02044 -0.00228 3.13502 -0.00124 -3.14025 3.13931 0.00029 0.00346 -3.14074 -3.13782 0.00117 -0.00553 3.13479 3.14028 -0.00258 -3.13404 0.00785 0.00872 -3.13257 -0.00003 -0.00001 -0.00002 0.00002 0.00001 0.00003 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00005 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00004 0.00000 -0.00004 -0.00008 -0.00003 0.00001 0.00003 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00004 -0.00002 -0.00002 0.00002 -0.00004 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00006 -0.00006 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00004 -0.00015 0.00008 0.00014 -0.00013 0.00003 0.00001 -0.00002 0.00000 -0.00001 -0.00008 0.00008 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00006 -0.00002 -0.00004 0.00086 0.00077 0.00077 -0.00009 -0.00031 0.00005 0.00007 -0.00017 0.00005 -0.00002 -0.00008 -0.00019 0.00026 0.00009 0.00015 -0.00007 -0.00012 -0.00010 -0.00015 -0.00003 -0.00010 -0.00006 -0.00008 -0.00015 -0.00012 -0.00006 -0.00011 -0.00001 -0.00005 0.00008 -0.00003 0.00002 -0.00008 -0.00001 0.00000 0.00004 0.00004 0.00002 -0.00005 0.00013 0.00006 0.00008 0.00005 -0.00014 -0.00017 0.00001 0.00002 0.00000 0.00002 -0.00004 -0.00005 0.00004 0.00002 0.00022 -0.00026 0.00025 -0.00023 0.00014 0.00016 0.00058 0.00060 -0.00012 -0.00003 -0.00010 0.00005 0.00006 0.00003 0.00001 0.00001 0.00001 -0.00004 0.00001 0.00000 -0.00001 0.00006 0.00001 0.00003 -0.00006 0.00002 -0.00001 -0.00002 -0.00003 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00006 0.00006 0.00008 -0.00002 0.00002 -0.00005 0.00001 0.00003 -0.00003 0.00001 0.00002 0.00005 -0.00011 0.00017 -0.00021 -0.00004 0.00016 -0.00006 0.00007 -0.00001 -0.00002 0.00006 -0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00004 -0.00007 0.00002 -0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00007 0.00001 0.00006 0.00085 0.00115 0.00095 -0.00066 -0.00068 -0.00022 -0.00014 0.00004 0.00006 -0.00019 -0.00006 -0.00001 -0.00002 0.00016 0.00003 0.00008 0.00019 -0.00013 -0.00001 0.00046 0.00022 0.00024 0.00060 0.00036 0.00038 0.00021 0.00030 0.00008 0.00016 -0.00020 -0.00017 -0.00007 -0.00004 -0.00004 -0.00004 -0.00012 -0.00013 -0.00006 0.00004 -0.00009 0.00001 0.00008 0.00008 0.00006 0.00006 -0.00002 0.00000 -0.00001 0.00001 0.00011 0.00009 0.00001 -0.00001 -0.00009 -0.00008 -0.00009 -0.00008 0.00057 0.00066 0.00056 0.00065 -0.00008 -0.00003 -0.00014 -0.00003 0.00003 0.00004 0.00004 0.00004 0.00001 -0.00005 0.00002 0.00000 -0.00001 0.00003 -0.00001 0.00002 -0.00004 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00002 0.00000 -0.00007 0.00000 0.00003 -0.00004 0.00001 -0.00003 0.00001 0.00002 -0.00001 -0.00002 0.00003 0.00009 -0.00026 0.00024 -0.00008 -0.00016 0.00019 -0.00005 0.00006 -0.00001 -0.00003 -0.00002 0.00005 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00003 -0.00005 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00001 -0.00002 -0.00001 0.00002 0.00171 0.00192 0.00172 -0.00075 -0.00098 -0.00017 -0.00007 -0.00013 0.00012 -0.00021 -0.00014 -0.00020 0.00024 0.00025 0.00018 0.00001 0.00007 -0.00023 -0.00017 0.00044 0.00012 0.00018 0.00052 0.00020 0.00026 0.00015 0.00019 0.00007 0.00011 -0.00012 -0.00020 -0.00005 -0.00012 -0.00005 -0.00005 -0.00009 -0.00009 -0.00004 -0.00001 0.00004 0.00006 0.00016 0.00013 -0.00008 -0.00011 -0.00001 0.00002 -0.00001 0.00002 0.00007 0.00004 0.00004 0.00001 0.00013 -0.00034 0.00016 -0.00031 0.00071 0.00082 0.00114 0.00125 3.46264 3.62219 3.44093 2.65881 1.87959 2.35473 2.55941 2.60719 2.58264 2.58939 2.59392 1.92186 1.91999 2.84556 2.67739 2.68729 2.07804 2.08036 2.65977 2.66515 2.07028 2.68992 2.67067 2.06682 2.67243 2.06935 2.66650 2.05948 2.06940 2.84622 1.76651 1.89872 2.03654 2.01549 2.06946 2.09252 2.12041 2.14693 2.09609 2.04015 1.96606 1.80788 1.82409 1.96928 1.94918 1.93758 2.08686 2.05295 2.14336 2.12007 2.05637 2.10664 2.10176 2.04821 2.13313 2.07572 2.09697 2.11050 2.09379 2.09343 2.09596 2.02855 2.13993 2.11469 2.09327 2.08559 2.10433 2.15336 2.01703 2.11279 2.19922 2.04403 2.03993 2.13367 1.93740 2.21212 -1.69441 2.45542 0.42497 -0.07134 3.08363 0.00102 -3.14019 -3.11658 0.01097 -0.01348 3.13075 0.00363 -3.13632 0.00625 -3.13798 -3.13594 0.00804 -0.03645 3.10753 -1.52241 0.51714 2.71416 1.62482 -2.61881 -0.42179 0.01785 -3.13157 -3.12921 0.00454 3.13414 -0.02342 -0.00215 3.12348 3.13100 -0.00956 -0.00290 3.13973 -0.00178 3.13952 -3.12696 0.01435 3.12560 -0.02032 -0.00237 3.13491 -0.00125 -3.14023 3.13930 0.00031 0.00353 -3.14070 -3.13777 0.00118 -0.00541 3.13445 3.14044 -0.00289 -3.13334 0.00867 0.00986 -3.13132 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000010 0.005698 0.001946 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.473505e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 3 3 4 5 5 6 6 7 7 7 8 8 8 9 9 10 11 11 12 13 13 14 14 15 15 16 17 10 9 12 19 29 19 12 18 17 18 18 27 28 9 10 11 20 21 13 14 22 15 16 23 16 24 17 25 26 19 1.8324 1.9168 1.8209 1.407 0.9946 1.2461 1.3544 1.3796 1.3667 1.3703 1.3726 1.017 1.016 1.5058 1.4168 1.422 1.0997 1.1009 1.4075 1.4103 1.0956 1.4235 1.4133 1.0937 1.4142 1.0951 1.4111 1.0898 1.0951 1.5062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 19 12 17 18 18 27 9 9 10 2 2 2 8 8 20 1 1 8 8 8 14 2 2 5 10 10 16 11 11 16 12 12 17 13 13 14 6 6 15 5 5 6 3 3 4 2 3 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 12 29 18 18 27 28 28 10 11 11 8 20 21 20 21 21 8 13 13 14 22 22 5 15 15 16 23 23 16 24 24 17 25 25 14 26 26 15 19 19 6 7 7 4 17 17 101.2133 108.7872 116.6873 115.4781 118.5736 119.8924 121.4892 123.0104 120.0985 116.8904 112.6416 103.5986 104.499 112.8359 111.689 111.0045 119.5711 117.6217 122.8057 121.4726 117.8223 120.6987 120.4223 117.3536 122.2193 118.9309 120.1465 120.9226 119.9652 119.9449 120.0899 116.2261 122.6077 121.1657 119.9345 119.496 120.5694 123.3795 115.567 121.0534 126.0055 117.1159 116.8785 122.2512 111.0052 126.7436 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 9 9 29 29 18 18 12 12 18 18 17 17 27 27 28 28 10 10 10 11 11 11 9 9 11 11 9 9 10 10 1 1 8 8 8 8 22 22 2 2 5 5 10 10 23 23 11 11 24 24 12 12 25 25 6 6 15 2 2 2 2 2 3 3 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 9 9 9 12 12 19 19 12 12 18 18 17 17 18 18 18 18 18 18 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 8 20 21 5 15 4 17 2 15 6 7 15 19 5 7 5 6 5 6 2 20 21 2 20 21 1 13 1 13 14 22 14 22 16 23 16 23 16 24 16 24 17 25 17 25 14 26 14 26 13 26 13 26 6 19 6 19 3 4 3 -97.1803 140.5756 24.2504 -4.0445 176.7351 0.0681 -179.9156 -178.5593 0.6221 -0.7602 179.3869 0.2194 -179.7115 0.3435 -179.8033 -179.6771 0.4563 -2.0753 178.0581 -87.253 29.6231 155.4996 93.0657 -150.0582 -24.1818 1.0144 -179.437 -179.2947 0.2539 179.58 -1.3304 -0.1204 178.9692 179.3955 -0.5449 -0.1614 179.8982 -0.0999 179.8819 -179.1635 0.8183 179.0745 -1.1713 -0.1308 179.6233 -0.071 -179.9232 179.8689 0.0167 0.1981 -179.9513 -179.7837 0.0669 -0.3171 179.6102 179.9249 -0.1478 -179.5675 0.4497 0.4998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 285.66529999999983 AuxInfo=1/0/N:14,16,11,13,15,9,8,10,17,12,19,18,1,7,6,5,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,18.1/rA:29ClSOO1N2N2NC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s2s8;s1s8;s8;s2s5;s10;s11;s12;s13s14;s6s15;s5s6s7;s3s4s17;s9;s9;s11;s13;s14;s15;s16;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.063510 0.000000 8.844389 5.775907 0.000000 9.680932 5.994224 2.246830 0.000000 5.334777 2.666270 4.917643 5.110676 0.000000 7.542395 4.528509 3.128827 3.222721 2.464220 0.000000 7.122956 5.038969 5.394377 5.499374 2.374285 2.368486 0.000000 2.721297 2.623342 8.339395 8.540007 4.366038 6.712735 6.429741 0.000000 3.091479 1.824886 7.162712 7.395514 2.902990 5.300394 4.955628 1.488247 0.000000 1.725559 3.574351 9.086903 9.550794 5.340070 7.669641 7.346659 1.403716 2.537929 0.000000 4.010473 3.245855 8.967712 8.851494 5.105182 7.341232 7.152347 1.407877 2.502474 2.407399 0.000000 5.218480 1.750232 4.410166 4.608881 1.350649 2.778322 3.583366 4.091768 2.829673 5.067742 4.732075 0.000000 2.676957 4.712888 10.286440 10.694677 6.679005 8.991548 8.708834 2.450335 3.825830 1.398456 2.801015 6.323133 0.000000 4.502388 4.457357 10.174460 10.065237 6.483942 8.704867 8.538262 2.437552 3.791375 2.777370 1.395481 6.047638 2.420960 0.000000 6.349233 2.720390 3.186962 3.349226 2.431806 2.432525 4.122515 5.295651 4.164088 6.225780 5.814923 1.409487 7.409272 7.057983 0.000000 3.979436 5.071780 10.781709 10.924546 7.165279 9.448942 9.234756 2.822564 4.310567 2.410276 2.424465 6.737283 1.396092 1.399965 7.770393 0.000000 7.393048 3.995352 2.349234 2.451701 2.768660 1.354444 3.578521 6.466140 5.193036 7.410270 7.015892 2.379210 8.656447 8.312501 1.397907 9.054258 0.000000 6.577824 3.949142 4.350194 4.494833 1.393959 1.392242 1.376226 5.754034 4.283635 6.709634 6.454733 2.331052 8.061137 7.842141 2.747012 8.555060 2.326347 0.000000 8.710242 5.246366 1.370199 1.203433 4.275314 2.415580 4.782795 7.810818 6.613599 8.730650 8.285223 3.784468 9.925274 9.527116 2.526284 10.282275 1.507516 3.688935 0.000000 2.623253 2.442801 7.132404 7.640851 2.849995 5.233976 4.657958 2.195335 1.109896 2.731845 3.445525 3.058270 4.121034 4.618633 4.406348 4.889958 5.285770 4.131405 6.737388 0.000000 4.012507 2.444410 7.361821 7.336621 2.718867 5.117832 4.482736 2.170961 1.111430 3.369334 2.740755 2.979665 4.550763 4.094405 4.341314 4.835494 5.196566 3.992427 6.650739 1.762954 0.000000 4.884462 3.206041 8.653835 8.285680 4.813715 6.910279 6.775646 2.164887 2.700924 3.400461 1.091496 4.456212 3.892479 2.155931 5.469918 3.410959 6.599083 6.077323 7.833016 3.767483 2.582049 0.000000 2.808122 5.563246 10.945604 11.512405 7.482100 9.770558 9.464283 3.433660 4.700270 2.163588 3.891598 7.141107 1.090615 3.413608 8.201469 2.165011 9.438238 8.842564 10.689513 4.811457 5.481162 4.983076 0.000000 5.592147 5.181778 10.766525 10.461570 7.179419 9.306554 9.193529 3.422012 4.657603 3.867177 2.155854 6.711353 3.407656 1.089807 7.638207 2.160564 8.879698 8.494510 10.032513 5.565997 4.805459 2.478252 4.313951 0.000000 6.581491 2.885940 3.293800 3.438727 3.413573 3.414041 5.209175 5.496746 4.594795 6.360708 5.906224 2.188817 7.421857 7.026414 1.086731 7.712921 2.179625 3.833742 2.772369 4.951322 4.916278 5.596505 8.192541 7.553547 0.000000 4.834168 6.103301 11.769312 11.895160 8.249855 10.516876 10.320105 3.912178 5.400136 3.400184 3.411401 7.791225 2.157213 2.162975 8.781124 1.089618 10.086237 9.639416 11.279484 5.962483 5.903344 4.308929 2.494159 2.489903 8.662153 0.000000 8.038397 5.949585 5.399942 5.503971 3.291328 2.552459 1.009428 7.433148 5.955152 8.331792 8.152400 4.396587 9.701140 9.540644 4.706838 10.241457 3.893158 2.071616 4.856499 5.627943 5.489697 7.750918 10.439235 10.182838 5.778048 11.327412 0.000000 6.677810 5.101343 6.268829 6.436782 2.563796 3.285602 1.007874 6.083716 4.654018 6.937227 6.853753 3.901022 8.286316 8.209859 4.711447 8.847703 4.392048 2.072282 5.690433 4.255988 4.117242 6.549367 9.012696 8.897261 5.783410 9.923726 1.732853 0.000000 9.778111 6.680181 0.998394 2.383149 5.894799 3.993513 6.264907 9.268059 8.124109 10.010966 9.852686 5.362394 11.180589 11.032280 4.082125 11.649316 3.250673 5.278322 1.979927 8.117956 8.322749 9.516258 11.831423 11.589620 4.048912 12.616439 6.179833 7.171792 0.000000 0.6721664 0.1251073 0.1202368 -14.01212 -14.00800 -10.04528 -10.02100 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61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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1.506190 3.678267 0.000000 2.735188 2.423748 7.615101 8.540482 3.872200 6.231470 5.845467 2.182187 1.099668 2.767532 3.420738 3.698704 4.151892 4.613533 4.978009 4.905500 6.085096 5.225944 7.469351 0.000000 4.197792 2.437760 6.861804 7.347464 2.329317 4.768481 4.067628 2.169017 1.100888 3.446232 2.675556 2.709175 4.624186 4.069965 4.126470 4.867468 4.929694 3.602359 6.413634 1.813585 0.000000 4.977247 3.709395 7.194242 7.353401 2.782259 4.767060 3.792014 2.162572 2.709284 3.407376 1.095556 3.457633 3.919255 2.183333 4.664164 3.443460 5.158584 3.618490 6.578371 3.709572 2.423809 0.000000 2.887036 5.665264 10.217890 11.246885 7.055113 9.162737 8.734669 3.462307 4.741568 2.173357 3.917468 6.867268 1.093719 3.445243 7.909950 2.186807 8.976614 8.243725 10.207658 4.852661 5.575977 5.012793 0.000000 5.726851 5.696068 8.913661 9.052781 5.166858 6.750545 5.795090 3.458287 4.711486 3.894881 2.174866 5.669733 3.440785 1.095055 6.672139 2.179885 7.112770 5.785426 8.362744 5.554688 4.757017 2.516311 4.353539 0.000000 6.627674 2.932142 2.390389 4.020832 3.424587 3.425924 5.195426 5.434571 4.689800 6.292405 5.755542 2.210405 7.279243 6.810407 1.089823 7.506956 2.184154 3.822802 2.775185 5.302863 4.789703 5.430000 8.052209 7.295547 0.000000 4.952874 6.453835 10.290269 10.878137 6.915378 8.737258 8.044209 3.954223 5.459811 3.421773 3.441588 7.059211 2.172667 2.185031 8.063300 1.095080 8.815009 7.813276 10.026799 5.981241 5.942044 4.355138 2.514516 2.520145 8.424650 0.000000 9.059406 6.025486 6.112096 4.837449 3.269367 2.500322 1.017001 6.464856 5.988511 7.863997 5.777573 4.383896 8.579396 6.690278 4.679700 8.056565 3.856166 2.062467 4.815087 6.854220 5.081738 4.693907 9.666841 6.501507 5.750437 8.841452 0.000000 7.694158 5.158432 6.784692 6.039796 2.532016 3.265609 1.016018 5.079640 4.643323 6.482207 4.432143 3.876856 7.224221 5.431865 4.693835 6.767792 4.383884 2.075212 5.685274 5.461472 3.653055 3.362312 8.309780 5.368475 5.770458 7.606337 1.773708 0.000000 9.932034 6.268822 0.994624 2.394882 5.938393 4.382656 6.717160 8.603284 7.936858 9.503314 8.641897 5.154060 10.344124 9.545537 3.732893 10.360476 3.263760 5.561007 1.967310 8.599986 7.851826 8.132067 11.120790 9.776739 3.347085 11.156898 6.780764 7.607473 0.000000 0.5909826 0.1426790 0.1287402 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= 209 210 210 210 210 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 51148 LenC2= 8488 LenP2D= 26600. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 8.03D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 210 211 212 212 212 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1634.56350052010 -1634.55131440210 0.012186118001 -1634.84419660621 -0.292882204117 -1634.51889145369 0.325305152521 -1634.90897413018 -0.390082676483 -1634.94205424341 -0.033080113238 -1634.94542017626 -0.003365932841 -1634.94560812395 -0.000187947694 -1634.94562549763 -0.000017373680 -1634.94562935257 -0.000003854939 -1634.94578050575 -0.000151153186 -1634.94578074203 -0.000000236276 -1634.94578062989 0.000000112137 -1634.94578092070 -0.000000290806 -1634.94578093534 -0.000000014637 -1634.94578093650 -0.000000001164 -1634.94578093675 -0.000000000252 -1634.94578093672 0.000000000030 -1634.94578093673 -0.000000000010 -1634.94578094 19 1.629876547377e+03 -6.935932641776e+03 2.129384611457e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022702. IVT= 174548 IEndB= 174548 NGot= 939524096 MDV= 610349823 LenX= 610349823 LenY= 610298306 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.50171816e-01 6.37752467e-01 -8.10303702e-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 28 29 17 16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.014163031 0.016033315 -0.042041113 -0.005229193 -0.033783484 -0.001992660 0.004751935 -0.001983560 -0.029327060 0.027748853 -0.019021723 0.063090974 0.017550154 0.018842501 0.001628038 -0.007880012 0.021114865 0.000918292 -0.000680867 -0.008808647 -0.004814971 -0.005753139 0.006227369 0.002303099 0.002286239 0.031478443 0.000898967 -0.009805978 -0.009971355 0.024014306 0.002183981 0.000281681 0.004781095 0.009116261 0.010303365 -0.000228757 -0.006579435 -0.001732971 -0.004677042 -0.003746449 -0.004438653 0.011052215 0.002830173 -0.004871471 0.000312135 -0.009071474 -0.004164386 0.001108096 0.003716432 -0.001187482 0.003117553 -0.000777655 -0.014840919 0.002129652 -0.026774487 0.015790237 -0.040972418 -0.001909133 -0.006748436 0.002440569 0.000047696 -0.006818442 -0.001481883 0.002827131 0.000671274 0.001424824 -0.000842984 0.000308207 -0.002296180 -0.001222924 -0.001169713 0.003246975 -0.000224445 -0.003158767 0.000048913 -0.003525388 -0.001357867 -0.000169483 0.008514681 -0.001015678 0.001527369 -0.009273447 0.002441567 0.000689666 -0.002439555 0.001580730 0.003268827 0.063090974 0.013701812 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1634.97235028458 -1634.97241216601 -0.000061881433 -1634.97241214597 0.000000020039 -1634.97237808644 0.000034059528 -1634.97237615740 0.000001929038 -1634.97237866208 -0.000002504677 -1634.97237860991 0.000000052170 -1634.97237869020 -0.000000080294 -1634.97237869203 -0.000000001830 -1634.97237869225 -0.000000000214 -1634.97237869223 0.000000000015 -1634.97237869224 -0.000000000008 -1634.97237869 12 1.628994592862e+03 -6.948069294571e+03 2.135986959622e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022702. IVT= 174548 IEndB= 174548 NGot= 939524096 MDV= 610349823 LenX= 610349823 LenY= 610298306 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= 25651 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V -100.709513 -88.106681 -18.818652 -18.775561 -14.031847 -14.021092 -14.012074 -10.047636 -10.024076 -9.992999 -9.978104 -9.975106 -9.941923 -9.941079 -9.929344 -9.927574 -9.925693 -9.922447 -9.921576 -9.188514 -7.707698 -7.014089 -7.000662 -7.000294 -5.730827 -5.725499 -5.717618 -1.024869 -0.945793 -0.938891 -0.849222 -0.838855 -0.819542 -0.766901 -0.749962 -0.728358 -0.693726 -0.676787 -0.650258 -0.615875 -0.600240 -0.566715 -0.561458 -0.540091 -0.507987 -0.494931 -0.470643 -0.461783 -0.450116 -0.441851 -0.425470 -0.421801 -0.421010 -0.407035 -0.397844 -0.393237 -0.390290 -0.389512 -0.372536 -0.352171 -0.343589 -0.334106 -0.324222 -0.320620 -0.306840 -0.300156 -0.295162 -0.282539 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15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22402 0.97473 1.01002 1.08832 0.93009 1.80279 1.80201 1.78269 0.22737 0.22775 0.22889 0.92293 0.90967 0.66746 0.96271 0.96571 0.58986 0.74109 1.22727 0.97880 1.00669 1.08587 0.86992 1.79176 1.80186 1.80074 0.21190 0.21040 0.21053 0.61444 0.74232 0.72869 0.39251 0.69192 0.64806 1.13236 0.85939 0.95333 0.89174 1.14968 1.09437 1.20078 0.37792 0.33233 0.44263 1.13256 0.85910 0.98144 0.85532 1.10976 1.19397 1.06228 0.28333 0.41174 0.31370 1.15963 0.83044 0.87272 0.74051 1.06307 0.98769 0.91158 0.25504 0.16670 0.08522 1.15972 0.83033 0.88585 0.74541 1.01158 0.91918 1.00594 0.14910 0.07120 0.26197 1.15906 0.83135 0.82293 0.72459 1.04174 1.03551 1.07920 0.25141 0.29322 0.34788 1.17439 0.81399 0.75756 0.33302 0.85915 0.81567 0.91165 -0.15277 0.06931 -0.21475 1.17430 0.81412 0.71284 0.89199 0.84146 0.86322 0.95047 0.13956 0.19695 0.28104 1.17451 0.81384 0.74559 0.72319 0.92397 0.85859 0.74399 0.11348 0.20129 -0.00066 1.17441 0.81403 0.75627 0.55277 0.90048 0.80161 0.90417 0.16555 0.24120 0.04472 1.17446 0.81406 0.76121 0.57117 0.88174 0.84619 0.81887 0.09667 0.10766 0.09589 1.17438 0.81409 0.75527 0.51389 0.89106 0.81258 0.91230 0.14159 0.20673 -0.00228 1.17441 0.81415 0.75573 0.51817 0.87133 0.79507 0.94163 0.03027 0.17540 0.15290 1.17429 0.81407 0.74840 0.52290 0.86909 0.89937 0.87155 -0.04291 0.19942 0.18174 1.17443 0.81417 0.75720 0.53172 0.88940 0.79754 0.91371 0.12208 0.19246 0.03149 1.17441 0.81403 0.77186 0.37636 0.88603 0.83945 0.84499 0.04691 0.03499 0.11771 1.17443 0.81431 0.78450 0.24020 0.86343 0.84171 0.82834 0.28217 0.07949 0.15024 1.17465 0.81385 0.80811 0.23655 0.88620 0.78270 0.76754 0.14995 0.12556 0.11460 0.50613 0.19598 0.50108 0.19019 0.51259 0.22763 0.51134 0.23163 0.51495 0.25214 0.50540 0.20744 0.51465 0.24861 0.48577 0.17051 0.48909 0.18194 0.47166 0.13800 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 Cl S O O N N N C C C C C C C C C C C C H H H H H H H H H H -0.060853 0.245241 -0.434510 -0.203200 -0.072595 -0.040271 -0.586907 0.632767 -0.865961 -0.297805 -0.355196 -0.167919 -0.219626 -0.229057 -0.237926 -0.224180 0.093246 -0.058807 0.140283 0.297892 0.308724 0.259777 0.257032 0.232917 0.287159 0.236741 0.343718 0.328974 0.390343 0.00000 -8.55351180e-01 5.09227742e-01 6.08926209e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1741 1.2943 1.5477 2.9660 -126.8355 -110.3510 -123.7178 -4.4307 -16.0346 5.4431 -6.5340 9.9504 -3.4164 -4.4307 -16.0346 5.4431 26.5320 19.0369 123.8766 84.0431 -80.2131 5.3397 23.5791 23.8153 57.0877 22.9967 -7857.7800 -792.0931 -1678.3409 -99.3096 -1140.9919 -49.2442 -102.1156 -684.5960 -154.2979 -1269.9614 -1698.7643 -377.1831 -33.4532 -167.6057 40.9990 0 -1634.9723787 3.989E-9 1.485E-5 -4.8579005,7.3978836,-2.539983,-3.2941187,-11.921324,4.0467883 C01 [X(C12H10Cl1N3O2S1)] -0.8553512 0.5092277 0.6089262 @ 0.000010246 0.000007187 0.000029740 0.000000771 0.000008594 -0.000002631 -0.000016337 -0.000009736 -0.000019725 0.000024563 -0.000003258 0.000016402 -0.000020137 -0.000002540 0.000006954 -0.000023149 0.000000600 0.000010936 -0.000010275 0.000008822 0.000007514 -0.000014679 -0.000000931 0.000007938 0.000033582 0.000024753 -0.000024464 -0.000011724 -0.000015976 -0.000025229 0.000012478 0.000009172 -0.000000123 0.000011563 0.000000751 -0.000025892 0.000000961 0.000001001 -0.000001636 0.000002536 -0.000002174 0.000002762 -0.000027727 0.000005349 0.000017546 0.000002197 -0.000001780 0.000001030 0.000034337 -0.000006455 -0.000044267 0.000022811 -0.000004078 0.000006182 -0.000046804 0.000034632 -0.000001634 -0.000004592 -0.000020326 0.000008607 -0.000014399 -0.000006070 0.000027314 -0.000002192 -0.000004908 0.000005624 0.000001835 0.000001906 0.000002354 0.000002255 -0.000006218 0.000000587 0.000006898 -0.000003986 -0.000001443 0.000001645 -0.000003974 0.000000579 0.000004408 -0.000005394 -0.000000338 0.000002595 -0.000006377 0.000001429 0.000016333 0.000001414 -0.000006113 285.66529999999983 AuxInfo=1/0/N:14,16,11,13,15,9,8,10,17,12,19,18,1,7,6,5,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,18.1/rA:29ClSOO1N2N2NC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s2s8;s1s8;s8;s2s5;s10;s11;s12;s13s14;s6s15;s5s6s7;s3s4s17;s9;s9;s11;s13;s14;s15;s16;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000241840 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H10ClN3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 285.66529999999983 0 1 AuxInfo=1/0/N:14,16,11,13,15,9,8,10,17,12,19,18,1,7,6,5,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,18.1/rA:29ClSOO1N2N2NC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s2s8;s1s8;s8;s2s5;s10;s11;s12;s13s14;s6s15;s5s6s7;s3s4s17;s9;s9;s11;s13;s14;s15;s16;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22033.inp" -scrdir="/scratch/" chk=000241840-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 000241840 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 35 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 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 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000096 0.000037 0.093068 0.031879 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.762169e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1548.1153577767 226 520 226 76 76 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 0 285.66529999999983 AuxInfo=1/0/N:14,16,11,13,15,9,8,10,17,12,19,18,1,7,6,5,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,18.1/rA:29ClSOO1N2N2NC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s2s8;s1s8;s8;s2s5;s10;s11;s12;s13s14;s6s15;s5s6s7;s3s4s17;s9;s9;s11;s13;s14;s15;s16;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.897749 0.000000 8.995418 5.293088 0.000000 10.274362 6.479173 2.324523 0.000000 5.989544 2.765447 4.988382 5.098368 0.000000 8.236113 4.615660 3.639446 2.851092 2.450259 0.000000 8.055299 5.112024 5.940627 5.048579 2.348162 2.337193 0.000000 2.815575 2.857228 7.627978 8.376352 3.701327 6.003129 5.478685 0.000000 3.158941 1.916794 6.943611 7.738163 2.968122 5.360251 4.977240 1.505791 0.000000 1.832390 3.665151 8.549942 9.517266 5.055811 7.299536 6.885471 1.416819 2.568917 0.000000 4.120394 3.690377 7.695135 8.111880 3.566873 5.650801 4.863707 1.422044 2.537181 2.419110 0.000000 5.543327 1.820934 4.162896 4.868174 1.354357 2.795336 3.569922 3.723990 2.889183 4.883132 3.935592 0.000000 2.780319 4.892122 9.422902 10.321011 6.032689 8.148051 7.650755 2.479771 3.870380 1.407494 2.823852 5.941231 0.000000 4.631826 4.905760 8.641462 9.021745 4.832391 6.688189 5.869550 2.470922 3.842733 2.799839 1.410343 5.175802 2.447830 0.000000 6.608003 2.779205 2.740438 3.708055 2.432329 2.445593 4.105716 5.003235 4.241425 6.049716 5.152973 1.423453 7.035720 6.267244 0.000000 4.102400 5.408085 9.461480 10.090207 5.934271 7.874270 7.205700 2.859159 4.364734 2.429579 2.445689 6.060091 1.413256 1.414189 7.126871 0.000000 7.873464 4.077717 2.401567 2.463082 2.771718 1.366669 3.562604 5.976560 5.276885 7.138524 5.854471 2.406782 8.039221 6.905783 1.411072 7.931726 0.000000 7.353061 4.030150 4.715805 4.218088 1.379646 1.370273 1.372635 4.960855 4.332993 6.329047 4.568799 2.327251 7.194914 5.683829 2.733094 6.912777 2.314430 0.000000 9.120870 5.318234 1.406999 1.246051 4.277068 2.431691 4.768688 7.372507 6.699527 8.459170 7.245469 3.811374 9.313767 8.209621 2.540157 9.196589 1.506190 3.678268 0.000000 2.735188 2.423748 7.615101 8.540482 3.872199 6.231470 5.845467 2.182187 1.099668 2.767532 3.420737 3.698704 4.151891 4.613533 4.978009 4.905500 6.085096 5.225944 7.469351 0.000000 4.197791 2.437760 6.861804 7.347465 2.329317 4.768482 4.067629 2.169016 1.100887 3.446231 2.675556 2.709175 4.624185 4.069965 4.126470 4.867468 4.929694 3.602359 6.413634 1.813584 0.000000 4.977246 3.709395 7.194243 7.353402 2.782258 4.767060 3.792014 2.162572 2.709283 3.407376 1.095556 3.457633 3.919254 2.183333 4.664164 3.443460 5.158585 3.618490 6.578372 3.709571 2.423809 0.000000 2.887036 5.665264 10.217890 11.246885 7.055112 9.162737 8.734668 3.462308 4.741569 2.173357 3.917468 6.867267 1.093720 3.445242 7.909950 2.186807 8.976614 8.243725 10.207658 4.852661 5.575977 5.012793 0.000000 5.726850 5.696068 8.913662 9.052782 5.166858 6.750546 5.795090 3.458287 4.711486 3.894881 2.174866 5.669733 3.440784 1.095055 6.672139 2.179884 7.112770 5.785426 8.362745 5.554687 4.757017 2.516311 4.353538 0.000000 6.627673 2.932142 2.390390 4.020832 3.424588 3.425924 5.195425 5.434570 4.689800 6.292404 5.755542 2.210405 7.279242 6.810406 1.089823 7.506956 2.184153 3.822802 2.775185 5.302863 4.789703 5.430000 8.052209 7.295547 0.000000 4.952873 6.453834 10.290269 10.878137 6.915377 8.737258 8.044209 3.954223 5.459811 3.421773 3.441588 7.059210 2.172667 2.185031 8.063299 1.095079 8.815008 7.813276 10.026799 5.981240 5.942044 4.355138 2.514516 2.520145 8.424649 0.000000 9.059406 6.025486 6.112096 4.837448 3.269368 2.500321 1.017002 6.464856 5.988511 7.863997 5.777573 4.383896 8.579396 6.690278 4.679699 8.056565 3.856166 2.062467 4.815087 6.854220 5.081739 4.693907 9.666842 6.501507 5.750437 8.841452 0.000000 7.694157 5.158431 6.784692 6.039796 2.532015 3.265609 1.016018 5.079639 4.643322 6.482206 4.432142 3.876855 7.224220 5.431864 4.693835 6.767792 4.383884 2.075211 5.685274 5.461471 3.653054 3.362312 8.309779 5.368474 5.770457 7.606336 1.773709 0.000000 9.932034 6.268822 0.994624 2.394883 5.938394 4.382657 6.717161 8.603285 7.936858 9.503315 8.641898 5.154061 10.344124 9.545538 3.732894 10.360477 3.263760 5.561008 1.967310 8.599987 7.851827 8.132068 11.120791 9.776739 3.347086 11.156898 6.780764 7.607474 0.000000 C12H10ClN3O2S 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 0 285.66529999999983 AuxInfo=1/0/N:14,16,11,13,15,9,8,10,17,12,19,18,1,7,6,5,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,18.1/rA:29ClSOO1N2N2NC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s2s8;s1s8;s8;s2s5;s10;s11;s12;s13s14;s6s15;s5s6s7;s3s4s17;s9;s9;s11;s13;s14;s15;s16;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5909826 0.1426790 0.1287402 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= 10153 NPrTT= 51148 LenC2= 8488 LenP2D= 26600. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 8.03D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 210 210 211 211 211 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1634.59873195431 -1634.52061461058 0.078117343730 -1634.82153591787 -0.300921307294 -1634.52819135229 0.293344565584 -1634.93301097569 -0.404819623403 -1634.96582005018 -0.032809074492 -1634.97192343732 -0.006103387135 -1634.97223161787 -0.000308180555 -1634.97228230887 -0.000050691000 -1634.97228759793 -0.000005289057 -1634.97237058183 -0.000082983901 -1634.97237043182 0.000000150010 -1634.97237070826 -0.000000276439 -1634.97237096832 -0.000000260061 -1634.97237098706 -0.000000018737 -1634.97237098782 -0.000000000769 -1634.97237098790 -0.000000000076 -1634.97237098794 -0.000000000035 -1634.97237098787 0.000000000067 -1634.97237099 19 1.628994557784e+03 -6.948069155334e+03 2.135986868786e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023070. IVT= 174916 IEndB= 174916 NGot= 939524096 MDV= 610349455 LenX= 610349455 LenY= 610297938 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= 25651 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334857033. 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= 25651 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= 1.27D-14 1.11D-09 XBig12= 5.84D+02 1.39D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.27D-14 1.11D-09 XBig12= 1.94D+02 2.56D+00. 87 vectors produced by pass 2 Test12= 1.27D-14 1.11D-09 XBig12= 8.75D-01 1.20D-01. 87 vectors produced by pass 3 Test12= 1.27D-14 1.11D-09 XBig12= 9.93D-04 3.54D-03. 78 vectors produced by pass 4 Test12= 1.27D-14 1.11D-09 XBig12= 2.22D-07 3.30D-05. 16 vectors produced by pass 5 Test12= 1.27D-14 1.11D-09 XBig12= 2.62D-11 4.31D-07. 3 vectors produced by pass 6 Test12= 1.27D-14 1.11D-09 XBig12= 4.66D-15 6.92D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 445 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.294 17.767 197.018 -0.285 1.943 117.404 459.783 92.377 448.760 3.099 2.650 211.103 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1921.200S 2018-01-19T02:08:51.000+01:00 -100.70952 -88.10668 -18.81865 -18.77556 -14.03185 -14.02110 -14.01207 -10.04763 -10.02408 -9.99300 -9.97810 -9.97511 -9.94192 -9.94109 -9.92934 -9.92758 -9.92569 -9.92245 -9.92158 -9.18852 -7.70769 -7.01410 -7.00067 -7.00030 -5.73082 -5.72549 -5.71761 -1.02487 -0.94579 -0.93889 -0.84922 -0.83885 -0.81954 -0.76690 -0.74996 -0.72836 -0.69373 -0.67679 -0.65026 -0.61587 -0.60024 -0.56672 -0.56146 -0.54009 -0.50799 -0.49493 -0.47063 -0.46178 -0.45011 -0.44185 -0.42547 -0.42180 -0.42101 -0.40703 -0.39785 -0.39324 -0.39030 -0.38952 -0.37254 -0.35217 -0.34359 -0.33411 -0.32422 -0.32062 -0.30684 -0.30015 -0.29517 -0.28254 -0.27583 -0.27286 -0.24136 -0.24022 -0.22968 -0.22453 -0.21856 -0.20708 -0.11203 -0.06772 -0.05763 -0.05361 -0.02324 -0.01363 -0.00158 0.01999 0.03253 0.05303 0.07742 0.08241 0.09741 0.10814 0.12087 0.12277 0.12823 0.13457 0.14374 0.15027 0.15297 0.15857 0.16725 0.19011 0.19623 0.20487 0.21180 0.22153 0.23765 0.24010 0.24235 0.25221 0.25484 0.26940 0.27751 0.27980 0.29276 0.31244 0.31830 0.32367 0.32607 0.33210 0.33451 0.33574 0.33987 0.35125 0.35502 0.36177 0.36865 0.37183 0.37693 0.38627 0.38720 0.39347 0.40135 0.41247 0.41657 0.42666 0.42994 0.44589 0.46097 0.46410 0.47634 0.48069 0.49203 0.50496 0.51948 0.52845 0.54114 0.56100 0.56887 0.57232 0.58629 0.59687 0.60174 0.61096 0.62201 0.63554 0.64402 0.65268 0.67311 0.67639 0.68710 0.69636 0.71144 0.72409 0.74438 0.75505 0.76241 0.77099 0.79178 0.79693 0.82848 0.84173 0.86352 0.88099 0.89213 0.90419 0.91541 0.92463 0.94138 0.95163 0.98296 0.99348 1.00807 1.02981 1.04506 1.05685 1.11043 1.11576 1.13376 1.15848 1.18060 1.22179 1.27971 1.30112 1.33579 1.36655 1.42955 1.44785 1.47163 1.58451 1.70315 5.12767 5.13340 5.24573 5.87700 5.90669 5.92489 7.46494 8.83497 22.26713 22.29578 22.43755 22.46722 22.51131 22.55242 22.56514 22.59948 22.64580 22.65791 22.70299 22.76516 31.44012 31.52815 31.53118 41.44814 41.52992 191.72330 217.74059 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 Cl S O O N N N C C C C C C C C C C C C H H H H H H H H H H -0.060851 0.245260 -0.434526 -0.203201 -0.072558 -0.040225 -0.586875 0.632744 -0.865984 -0.297855 -0.355065 -0.167933 -0.219649 -0.229104 -0.237950 -0.224107 0.093324 -0.058969 0.140267 0.297862 0.308748 0.259746 0.257030 0.232941 0.287161 0.236712 0.343716 0.328993 0.390348 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl S O O N N N C C C C C C C C C C C C -0.060851 0.245260 -0.044178 -0.203201 -0.072558 -0.040225 0.085835 0.632744 -0.259374 -0.297855 -0.095319 -0.167933 0.037380 0.003837 0.049211 0.012606 0.093324 -0.058969 0.140267 0.00000 -7.21568101e-01 9.16017480e-01 -4.51576067e-02 2.63294286e+02 1.77674224e+01 1.97017564e+02 -2.85444843e-01 1.94275234e+00 1.17404176e+02 -8.2333 -2.2930 0.0016 0.0017 0.0018 6.7198 14.3915 22.0380 26.8417 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.2235 21.8471 26.7857 37.4080 92.7540 97.7165 128.9677 138.5949 170.2104 177.1328 190.2487 229.2442 282.6776 300.7880 345.9387 358.8783 382.8294 417.4395 428.3998 446.2059 479.3092 486.4091 499.7908 533.6175 544.3654 567.3865 581.2723 602.1101 615.0702 629.7314 641.0243 660.9394 739.2789 748.6849 767.1512 778.5725 812.1051 813.3406 874.7666 879.4180 882.7046 906.3705 956.5117 966.9011 990.3722 993.5659 1018.1617 1038.7023 1077.0133 1118.8111 1143.5039 1169.9179 1183.0337 1216.8797 1219.1300 1252.6991 1279.7686 1287.0664 1313.5319 1375.5979 1376.8917 1424.3448 1443.6298 1463.0596 1467.0193 1514.1483 1532.1131 1574.3649 1605.3334 1610.8258 1669.3422 3049.0143 3130.5525 3135.4255 3147.8162 3162.2307 3176.5315 3209.2860 3532.1017 3557.9526 3716.0902 10.0274 7.5572 6.5249 10.5514 7.3358 7.8484 5.4937 7.5931 6.6846 6.5253 6.8091 5.3412 4.7347 5.8326 5.1862 5.4310 6.4525 3.6514 6.4519 3.5512 1.8551 1.7507 4.7874 4.3094 1.0757 5.8468 6.8655 1.7841 4.7108 4.9493 3.1205 6.7379 3.3093 8.0608 1.3586 5.2404 8.3050 4.6461 1.4319 1.7495 1.6025 6.9848 1.3749 6.8419 1.3648 2.1460 6.5642 2.1350 2.3294 1.6646 1.4717 1.0684 1.0820 4.2478 2.5440 1.1796 4.4657 1.4057 3.1658 3.7556 6.4236 1.9768 1.2920 3.4804 2.3963 6.4133 5.0374 6.1256 6.5944 1.5843 9.5507 1.0588 1.1066 1.0859 1.0907 1.0958 1.0993 1.0940 1.0643 1.0444 1.1058 0.0012 0.0021 0.0028 0.0087 0.0372 0.0442 0.0538 0.0859 0.1141 0.1206 0.1452 0.1654 0.2229 0.3109 0.3657 0.4121 0.5572 0.3749 0.6976 0.4166 0.2511 0.2440 0.7046 0.7230 0.1878 1.1090 1.3667 0.3811 1.0500 1.1564 0.7555 1.7342 1.0656 2.6621 0.4711 1.8716 3.2271 1.8109 0.6456 0.7972 0.7357 3.3808 0.7411 3.7687 0.7887 1.2482 4.0093 1.3571 1.5920 1.2276 1.1338 0.8616 0.8922 3.7060 2.2277 1.0906 4.3092 1.3719 3.2182 4.1871 7.1751 2.3629 1.5864 4.3894 3.0385 8.6630 6.9668 8.9456 10.0129 2.4220 15.6810 5.7993 6.3895 6.2897 6.3678 6.4558 6.5357 6.6387 7.8231 7.7899 8.9972 0.1659 0.4470 0.8051 1.2430 0.8210 0.1539 0.4718 0.2983 2.4336 6.9974 7.3040 1.0434 3.7381 6.8204 10.1491 2.0742 7.5713 1.3540 1.2829 6.1794 61.4492 183.0122 3.5829 10.5585 61.5616 15.2800 1.7153 126.5811 61.0812 44.5746 18.8820 19.5238 17.1689 34.2110 64.1677 2.4076 40.7728 7.5724 2.7816 13.7431 19.9583 4.2997 3.0019 108.0726 0.6707 21.8062 56.3369 5.5592 229.2675 4.0150 14.6354 0.7281 0.8681 104.8746 4.2905 3.5763 22.6471 3.5960 84.4434 10.6144 0.9729 24.2856 10.9528 20.5472 42.9808 307.9754 341.1097 15.6810 14.5514 457.0798 208.4472 12.3471 5.7511 0.7801 6.0131 12.5083 13.3023 4.6712 46.1357 116.6364 50.1453 17 16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.18 -0.09 0.21 -0.04 0.00 -0.24 -0.14 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