Gaussian 09 GINC-KIMIK2028 CBGUSER 000214801 EM64L-G09RevD.01 24-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 222.19889999999992 0 1 AuxInfo=1/0/N:10,16,14,15,11,12,8,6,9,5,13,7,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:27SOO1N2C3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1;s4s5;s1s4;s5;s7;s6;s9;s9;s2s3s8;s11;s12;s14s15;s8;s8;s10;s10;s10;s11;s12;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17192.inp" -scrdir="/scratch/" chk=000214801.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 000214801 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 2 3 4 4 5 5 6 7 8 8 8 9 9 10 10 10 11 11 12 12 14 14 15 15 16 5 7 13 27 13 6 7 6 8 10 9 13 17 18 11 12 19 20 21 14 22 15 23 16 24 16 25 26 1.7428 1.7834 1.3749 0.9954 1.2072 1.4172 1.3154 1.3767 1.4737 1.4796 1.457 1.5094 1.1189 1.1173 1.4073 1.4056 1.0996 1.1025 1.1074 1.3963 1.0924 1.3969 1.0904 1.3987 1.0894 1.3989 1.0893 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 13 6 1 1 6 4 4 5 1 1 4 5 5 5 13 13 17 7 7 11 6 6 6 19 19 20 9 9 14 9 9 15 2 2 3 11 11 16 12 12 16 14 14 15 1 2 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 27 7 6 8 8 5 10 10 4 9 9 13 17 18 17 18 18 11 12 12 19 20 21 20 21 21 14 22 22 15 23 23 3 8 8 16 24 24 16 25 25 15 26 26 90.2807 112.9962 112.697 109.9888 120.4986 129.5117 114.6677 118.5573 126.7729 112.3643 119.9727 127.6536 110.7064 110.3011 112.0158 108.3964 109.9234 105.308 119.3732 120.7589 119.8678 111.5471 111.9579 111.1579 107.1183 107.6063 107.207 119.9017 119.6404 120.4566 119.7645 120.6869 119.5453 120.1067 109.5951 130.276 120.1472 119.8124 120.0402 120.2905 119.7563 119.953 120.0247 119.994 119.981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 5 5 27 27 7 7 6 6 1 1 8 8 1 1 1 6 6 6 4 4 4 5 5 5 1 1 4 4 5 5 17 17 18 18 7 7 12 12 7 7 11 11 9 9 22 22 9 9 23 23 11 11 24 24 12 12 25 25 1 1 1 1 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 5 5 7 7 13 13 6 6 7 7 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 13 13 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 6 8 4 9 3 8 5 10 1 9 4 10 4 10 13 17 18 13 17 18 19 20 21 19 20 21 11 12 11 12 2 3 2 3 2 3 14 22 14 22 15 23 15 23 16 24 16 24 16 25 16 25 15 26 15 26 14 26 14 26 0.1218 -179.5591 0.1298 179.0974 2.0998 -179.4463 0.4514 -179.0649 -0.3409 -179.2113 -0.3392 179.1305 179.3045 -1.2259 -110.7136 129.3154 12.3651 69.675 -50.296 -167.2462 -106.1618 13.8654 133.7369 74.3869 -165.5859 -45.7144 -147.4543 32.6462 31.3398 -148.5597 116.1086 -65.6445 -122.7865 55.4603 -8.1735 170.0734 179.4508 -0.9522 -0.6488 178.9482 -179.4904 1.1731 0.6106 -178.7259 0.23 -179.9354 -179.3637 0.4709 -0.1549 -179.9949 179.1892 -0.6507 0.2272 -179.9682 -179.6071 0.1975 -0.2652 179.9302 179.5745 -0.2302 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 6606 LenP2D= 21587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 9.71D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00098 0.00166 0.00348 0.01539 0.01644 0.01795 0.01848 0.02018 0.02034 0.02058 0.02082 0.02101 0.02105 0.02114 0.02119 0.02125 0.02667 0.03865 0.04705 0.05597 0.06488 0.07003 0.07491 0.09939 0.11904 0.13353 0.14605 0.15979 0.16000 0.16001 0.16005 0.16044 0.16106 0.16239 0.16417 0.21460 0.21998 0.22136 0.23046 0.23506 0.24267 0.25069 0.25156 0.25320 0.25707 0.25868 0.26210 0.28393 0.31694 0.31863 0.31999 0.33052 0.33458 0.33899 0.34540 0.34630 0.34809 0.34889 0.34895 0.34943 0.35882 0.37481 0.41319 0.41615 0.42097 0.44806 0.45619 0.45881 0.46871 0.48440 0.48638 0.50950 0.59313 0.97050 RFO step: Lambda=-2.59834916D-08. 1 2 0.00090860 0.00000041 0.00000029 0.00000001 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 A44 A45 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 3.41569 3.49799 2.64354 1.88210 2.36089 2.64839 2.50807 2.63504 2.85759 2.84748 2.77285 2.88665 2.08379 2.08207 2.69251 2.68691 2.08877 2.08682 2.08091 2.66143 2.06797 2.66424 2.07277 2.67564 2.07040 2.67366 2.07009 2.07024 1.52480 1.91420 1.98500 1.93500 2.10680 2.24134 2.00842 2.07097 2.20379 1.97151 2.12130 2.19037 1.93988 1.91518 1.93550 1.87525 1.90300 1.89348 2.07423 2.13241 2.07654 1.92860 1.91628 1.95735 1.87131 1.90663 1.88108 2.09979 2.06634 2.11705 2.10265 2.09526 2.08528 2.14192 1.93859 2.20250 2.10118 2.08860 2.09341 2.09876 2.08943 2.09499 2.08745 2.09856 2.09718 0.00837 3.13993 -0.00494 3.13877 0.04082 -3.08171 0.00681 -3.13135 0.00014 3.13951 -0.01048 3.12739 -3.14106 -0.00320 -1.69938 2.51213 0.42056 1.43024 -0.64144 -2.73300 -1.12056 0.94004 3.03080 2.02489 -2.19770 -0.10694 -3.13553 0.00530 0.00846 -3.13389 1.53009 -1.59163 -2.65756 0.50390 -0.60874 2.55272 3.14056 -0.00060 -0.00029 -3.14146 -3.14005 0.00278 0.00078 -3.13958 -0.00045 3.14152 3.14070 -0.00052 -0.00052 -3.14140 3.13984 -0.00104 0.00071 -3.14111 -3.14126 0.00011 -0.00023 -3.14159 3.14065 -0.00071 -0.00001 0.00003 0.00002 0.00000 0.00001 0.00006 -0.00003 -0.00003 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00005 0.00005 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 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 -0.00008 0.00013 0.00003 0.00000 0.00002 0.00008 -0.00004 -0.00005 0.00006 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00002 0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00004 -0.00005 0.00003 0.00010 0.00001 -0.00011 -0.00007 -0.00015 0.00022 -0.00002 0.00000 0.00003 0.00001 -0.00008 -0.00002 -0.00002 0.00003 0.00008 0.00000 -0.00002 0.00002 0.00003 -0.00016 0.00008 -0.00011 0.00009 0.00007 -0.00001 0.00004 -0.00002 -0.00001 -0.00004 0.00004 0.00001 0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00026 -0.00003 0.00000 0.00000 0.00002 -0.00008 -0.00010 0.00007 0.00004 0.00005 0.00007 -0.00025 -0.00023 0.00083 0.00090 0.00086 0.00115 0.00122 0.00118 -0.00169 -0.00191 -0.00188 -0.00171 -0.00193 -0.00190 0.00012 0.00010 0.00015 0.00013 0.00032 0.00034 0.00022 0.00024 0.00032 0.00034 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00003 -0.00003 0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00002 0.00002 0.00001 0.00003 0.00002 0.00000 -0.00001 0.00011 -0.00003 -0.00004 0.00003 -0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00006 0.00000 -0.00002 0.00002 0.00003 -0.00012 0.00010 0.00004 -0.00006 0.00002 0.00004 -0.00002 0.00001 0.00001 0.00000 -0.00004 0.00001 -0.00001 0.00000 -0.00009 0.00007 0.00002 0.00004 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00003 0.00006 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00008 0.00003 0.00000 -0.00002 -0.00006 0.00010 0.00013 -0.00008 -0.00005 -0.00008 -0.00011 0.00004 0.00001 0.00038 0.00035 0.00041 0.00026 0.00023 0.00029 0.00149 0.00153 0.00157 0.00152 0.00156 0.00160 -0.00024 -0.00023 -0.00027 -0.00026 0.00030 0.00026 0.00030 0.00026 0.00026 0.00022 0.00002 -0.00002 0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00004 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00007 0.00015 0.00005 0.00000 0.00001 0.00019 -0.00007 -0.00008 0.00009 -0.00002 0.00003 -0.00004 -0.00002 0.00000 -0.00003 0.00002 0.00000 0.00002 -0.00003 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00004 -0.00005 -0.00003 0.00009 0.00000 -0.00009 -0.00004 -0.00027 0.00032 0.00002 -0.00006 0.00004 0.00006 -0.00010 -0.00002 -0.00001 0.00003 0.00005 0.00002 -0.00004 0.00002 -0.00006 -0.00010 0.00009 -0.00007 0.00007 0.00006 -0.00001 0.00004 -0.00003 -0.00001 -0.00003 0.00004 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00018 0.00000 0.00000 -0.00001 -0.00003 0.00002 0.00003 -0.00001 -0.00001 -0.00002 -0.00004 -0.00021 -0.00022 0.00121 0.00125 0.00127 0.00141 0.00145 0.00147 -0.00020 -0.00038 -0.00031 -0.00018 -0.00037 -0.00030 -0.00012 -0.00013 -0.00012 -0.00013 0.00062 0.00060 0.00052 0.00050 0.00058 0.00056 0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 -0.00002 0.00003 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 3.41562 3.49814 2.64359 1.88210 2.36090 2.64858 2.50800 2.63495 2.85767 2.84746 2.77288 2.88661 2.08376 2.08207 2.69248 2.68693 2.08877 2.08683 2.08088 2.66145 2.06798 2.66423 2.07277 2.67563 2.07041 2.67367 2.07009 2.07025 1.52476 1.91415 1.98497 1.93509 2.10680 2.24125 2.00837 2.07069 2.20411 1.97153 2.12124 2.19041 1.93994 1.91507 1.93548 1.87524 1.90302 1.89353 2.07425 2.13238 2.07656 1.92854 1.91618 1.95744 1.87124 1.90670 1.88114 2.09978 2.06638 2.11702 2.10264 2.09523 2.08531 2.14189 1.93859 2.20252 2.10118 2.08859 2.09342 2.09875 2.08945 2.09498 2.08746 2.09856 2.09716 0.00839 3.14011 -0.00495 3.13877 0.04081 -3.08174 0.00683 -3.13132 0.00013 3.13950 -0.01050 3.12735 -3.14126 -0.00342 -1.69818 2.51338 0.42183 1.43165 -0.63999 -2.73153 -1.12076 0.93966 3.03049 2.02470 -2.19807 -0.10724 -3.13565 0.00517 0.00835 -3.13402 1.53072 -1.59102 -2.65704 0.50441 -0.60816 2.55329 3.14057 -0.00062 -0.00027 -3.14147 -3.14006 0.00276 0.00076 -3.13960 -0.00046 3.14150 3.14072 -0.00050 -0.00051 -3.14139 3.13985 -0.00103 0.00071 -3.14112 -3.14125 0.00010 -0.00022 -3.14158 3.14066 -0.00070 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000011 0.004187 0.000909 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.174920e-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 2 3 4 4 5 5 6 7 8 8 8 9 9 10 10 10 11 11 12 12 14 14 15 15 16 5 7 13 27 13 6 7 6 8 10 9 13 17 18 11 12 19 20 21 14 22 15 23 16 24 16 25 26 1.8075 1.8511 1.3989 0.996 1.2493 1.4015 1.3272 1.3944 1.5122 1.5068 1.4673 1.5275 1.1027 1.1018 1.4248 1.4219 1.1053 1.1043 1.1012 1.4084 1.0943 1.4099 1.0969 1.4159 1.0956 1.4148 1.0954 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 13 6 1 1 6 4 4 5 1 1 4 5 5 5 13 13 17 7 7 11 6 6 6 19 19 20 9 9 14 9 9 15 2 2 3 11 11 16 12 12 16 14 14 15 1 2 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 27 7 6 8 8 5 10 10 4 9 9 13 17 18 17 18 18 11 12 12 19 20 21 20 21 21 14 22 22 15 23 23 3 8 8 16 24 24 16 25 25 15 26 26 87.3645 109.6754 113.7319 110.8673 120.7106 128.4191 115.0739 118.6577 126.2681 112.9594 121.5415 125.499 111.1467 109.7315 110.8959 107.4437 109.0336 108.4885 118.8447 122.1783 118.9769 110.5004 109.7949 112.148 107.2184 109.2419 107.778 120.3089 118.3928 121.2983 120.473 120.0494 119.4776 122.7228 111.073 126.1941 120.389 119.6677 119.9433 120.2501 119.7156 120.0343 119.6021 120.2385 120.1594 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 5 5 27 27 7 7 6 6 1 1 8 8 1 1 1 6 6 6 4 4 4 5 5 5 1 1 4 4 5 5 17 17 18 18 7 7 12 12 7 7 11 11 9 9 22 22 9 9 23 23 11 11 24 24 12 12 25 1 1 1 1 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 5 5 7 7 13 13 6 6 7 7 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 13 13 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 6 8 4 9 3 8 5 10 1 9 4 10 4 10 13 17 18 13 17 18 19 20 21 19 20 21 11 12 11 12 2 3 2 3 2 3 14 22 14 22 15 23 15 23 16 24 16 24 16 25 16 25 15 26 15 26 14 26 14 0.4796 179.9047 -0.2832 179.8384 2.339 -176.5688 0.3905 -179.4131 0.0078 179.8805 -0.6002 179.186 -179.9693 -0.1831 -97.3675 143.9342 24.0964 81.9468 -36.7515 -156.5893 -64.2033 53.8601 173.6522 116.0174 -125.9192 -6.1271 -179.6528 0.3036 0.4849 -179.5588 87.668 -91.1934 -152.2671 28.8715 -34.8784 146.2602 179.9409 -0.0344 -0.0169 -179.9922 -179.9115 0.1592 0.0448 -179.8846 -0.0259 179.9957 179.9487 -0.0297 -0.03 -179.9891 179.8997 -0.0594 0.0409 -179.9723 -179.9807 0.0061 -0.013 -179.9998 179.946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.19889999999992 AuxInfo=1/0/N:10,16,14,15,11,12,8,6,9,5,13,7,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:27SOO1N2C3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1;s4s5;s1s4;s5;s7;s6;s9;s9;s2s3s8;s11;s12;s14s15;s8;s8;s10;s10;s10;s11;s12;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.201664 0.000000 4.563525 2.238925 0.000000 2.587716 5.460928 4.652644 0.000000 1.742765 3.370086 3.098840 2.352111 0.000000 2.563769 4.369745 3.394826 1.417207 1.376718 0.000000 1.783428 5.491981 5.213010 1.315440 2.499660 2.275419 0.000000 2.795713 2.358084 2.468160 3.784635 1.473714 2.578544 3.945783 0.000000 2.810667 6.744723 6.601232 2.488966 3.921564 3.692112 1.457017 5.331521 0.000000 4.017263 4.819187 3.189531 2.490518 2.554143 1.479645 3.639195 3.200591 4.966606 0.000000 4.039312 7.957439 7.562478 3.019029 4.905488 4.380010 2.472819 6.353099 1.407289 5.422534 0.000000 3.179448 6.972090 7.202094 3.683405 4.642805 4.716098 2.488676 5.914201 1.405627 6.076919 2.434432 0.000000 3.756507 1.374860 1.207234 4.464043 2.454231 3.223892 4.759122 1.509426 6.135545 3.483853 7.209065 6.625237 0.000000 5.176420 9.167260 8.883180 4.396029 6.225836 5.763766 3.753919 7.657355 2.426748 6.802614 1.396259 2.803394 8.505079 0.000000 4.540188 8.330380 8.579776 4.873545 6.021795 6.021629 3.763530 7.299022 2.424169 7.332270 2.799965 1.396888 8.018465 2.423149 0.000000 5.380935 9.333061 9.335412 5.162514 6.698709 6.462950 4.257233 8.068926 2.800317 7.646355 2.422335 2.424779 8.861376 1.398741 1.398922 0.000000 3.591069 3.113442 2.802152 4.183383 2.137291 2.881160 4.541986 1.118910 5.948845 3.120519 6.807962 6.688274 2.143905 8.149488 8.050319 8.697998 0.000000 2.828613 2.369801 3.315105 4.482522 2.157477 3.465775 4.342275 1.117311 5.594030 4.269485 6.707483 5.976107 2.162440 7.928789 7.323458 8.197675 1.777766 0.000000 4.502733 5.270448 3.700096 3.140507 2.997731 2.143252 4.233570 3.404184 5.544305 1.099590 5.884673 6.721259 3.914486 7.266482 7.955946 8.194043 2.959412 4.415611 0.000000 4.669498 5.736791 3.988829 2.593323 3.438470 2.150567 3.886134 4.254780 5.025933 1.102533 5.262929 6.210267 4.432255 6.584587 7.360036 7.523600 4.222083 5.310935 1.771543 0.000000 4.431550 4.212897 2.279022 3.306210 2.828652 2.144425 4.335529 3.068163 5.704864 1.107410 6.307354 6.676408 2.875454 7.675229 7.979678 8.418658 3.039951 4.184072 1.781039 1.778851 0.000000 4.342187 8.067206 7.409233 2.757391 4.847252 4.087475 2.681440 6.285246 2.166615 4.905674 1.092355 3.422089 7.162381 2.165409 3.892252 3.415088 6.583097 6.768586 5.256225 4.639838 5.882101 0.000000 2.820635 6.260351 6.761006 3.955515 4.385056 4.724605 2.725530 5.493182 2.174637 6.136705 3.427501 1.090366 6.099361 3.893630 2.154607 3.408926 6.382569 5.437229 6.827609 6.406693 6.584780 4.328838 0.000000 6.126652 10.102497 9.678225 5.080374 7.050174 6.460687 4.627082 8.490723 3.413849 7.359345 2.156080 3.892759 9.361847 1.089372 3.410546 2.160743 8.894424 8.813958 7.747690 7.033050 8.290286 2.491567 4.982966 0.000000 5.152922 8.719980 9.179645 5.804508 6.728737 6.867271 4.641808 7.910776 3.411132 8.215314 3.889245 2.155980 8.565308 3.409851 1.089292 2.159909 8.733595 7.828509 8.871939 8.289135 8.787699 4.981517 2.475213 4.309603 0.000000 6.432288 10.369416 10.408663 6.233011 7.783265 7.546846 5.346508 9.143681 3.889604 8.709707 3.408734 3.410608 9.932788 2.160182 2.160206 1.089289 9.774864 9.240925 9.249050 8.546755 9.488356 4.314554 4.305076 2.488637 2.487129 0.000000 5.026978 0.995371 2.373017 6.105259 4.183560 5.031574 6.200562 3.258842 7.426162 5.326859 8.641087 7.610159 1.987528 9.835098 8.947151 9.972825 3.941882 3.363309 5.847430 6.158153 4.568898 8.756079 6.867385 10.773153 9.296297 10.996678 0.000000 1.2670825 0.2280864 0.2037009 -9.96274 -9.94152 -9.94118 -9.94054 -9.92601 -9.91137 -9.90937 -9.90893 -9.90812 -9.90773 -9.88196 -7.72361 -5.74497 -5.74017 -5.73547 -1.04777 -0.95962 -0.89794 -0.79314 -0.77034 -0.72987 -0.70337 -0.68575 -0.68024 -0.61652 -0.58878 -0.56049 -0.55590 -0.51533 -0.50215 -0.47670 -0.46083 -0.43997 -0.43000 -0.41884 -0.41069 -0.39827 -0.38752 -0.38477 -0.38102 -0.37430 -0.36354 -0.35091 -0.34746 -0.33389 -0.32696 -0.31879 -0.31194 -0.30663 -0.28998 -0.26203 -0.24590 -0.24162 -0.23453 -0.22027 -0.19992 -0.07699 -0.05246 -0.04177 -0.02134 0.00080 0.01716 0.03048 0.06538 0.09728 0.10205 0.11484 0.11726 0.13056 0.13194 0.13910 0.14134 0.14821 0.15756 0.16609 0.17062 0.17848 0.18462 0.20698 0.21043 0.21356 0.22463 0.23874 0.24797 0.26016 0.26321 0.26877 0.27626 0.27730 0.28774 0.30125 0.31489 0.32668 0.33590 0.33830 0.34898 0.35385 0.35601 0.36638 0.36940 0.37987 0.38488 0.38917 0.39464 0.39979 0.40501 0.41168 0.42133 0.43366 0.44749 0.46345 0.46848 0.47202 0.48468 0.49292 0.50388 0.52068 0.52903 0.54334 0.56921 0.57784 0.58570 0.60221 0.61735 0.63036 0.63550 0.64517 0.65551 0.66690 0.67752 0.69110 0.70714 0.72799 0.75597 0.77784 0.79080 0.81851 0.84253 0.87294 0.87740 0.89958 0.91945 0.92854 0.94513 0.95539 0.96853 0.99169 1.00815 1.03181 1.04464 1.07540 1.09452 1.11909 1.14625 1.16425 1.17855 1.22134 1.25118 1.28820 1.30908 1.32158 1.45311 1.48294 1.56682 1.66175 5.09931 5.13601 5.26897 7.49579 22.29763 22.35863 22.45820 22.51295 22.55303 22.60586 22.60963 22.64680 22.68318 22.69496 22.71253 22.78964 31.55028 41.43874 41.51539 191.77309 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|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 -88.11922 -18.81653 -18.77762 -14.00066 -10.05059 -9.96274 -9.94152 -9.94118 -9.94054 -9.92601 -9.91137 -9.90937 -9.90893 -9.90812 -9.90773 -9.88196 -7.72361 -5.74497 -5.74017 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0 0 222.19889999999992 AuxInfo=1/0/N:10,16,14,15,11,12,8,6,9,5,13,7,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:27SOO1N2C3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1;s4s5;s1s4;s5;s7;s6;s9;s9;s2s3s8;s11;s12;s14s15;s8;s8;s10;s10;s10;s11;s12;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.773750 0.000000 4.745046 2.325353 0.000000 2.665437 5.206358 5.001609 0.000000 1.807504 3.190492 3.311436 2.358982 0.000000 2.647069 4.261916 3.762384 1.401466 1.394402 0.000000 1.851055 5.125337 5.504801 1.327215 2.527012 2.285341 0.000000 2.888856 2.413916 2.479547 3.820482 1.512170 2.617553 4.017556 0.000000 2.901919 6.339457 6.893293 2.485213 3.971003 3.696478 1.467328 5.435262 0.000000 4.124866 4.912419 3.642678 2.502020 2.588580 1.506819 3.674723 3.225602 4.981173 0.000000 4.211575 7.474113 7.723871 2.930219 4.960484 4.321281 2.490056 6.470226 1.424814 5.319977 0.000000 3.214715 6.679278 7.650943 3.766686 4.731876 4.802653 2.529207 6.057463 1.421854 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7.793875 3.491627 4.845723 0.000000 4.693225 5.309677 3.911108 2.757191 3.321862 2.148719 3.994159 4.027933 5.157045 1.104295 5.301588 6.442110 4.204039 6.648823 7.589085 7.684321 3.902714 5.085683 1.778722 0.000000 4.505303 4.475753 2.872575 3.431470 2.751202 2.175813 4.458983 2.825608 5.851867 1.101169 6.326252 6.973935 3.147449 7.730571 8.269462 8.606065 2.356746 3.879987 1.799046 1.781744 0.000000 4.520668 7.520762 7.435372 2.574341 4.864730 3.951651 2.672615 6.362579 2.170367 4.687876 1.094325 3.436109 7.036645 2.186857 3.921417 3.450083 6.716627 6.934792 4.694308 4.562949 5.752804 0.000000 2.747310 6.084169 7.330870 4.094201 4.477311 4.866499 2.768038 5.630568 2.187850 6.348099 3.450331 1.096864 6.346260 3.921362 2.170881 3.439150 6.464215 5.520323 6.750432 6.698503 6.982139 4.344863 0.000000 6.335337 9.577358 9.786311 4.989999 7.122563 6.390934 4.659427 8.634073 3.448001 7.206844 2.170566 3.920140 9.301057 1.095611 3.440168 2.180300 9.086459 9.060934 7.173024 7.037994 8.267573 2.519212 5.016972 0.000000 5.199116 8.473893 9.685520 5.903235 6.842714 6.974910 4.698431 8.087149 3.447973 8.363938 3.922713 2.172280 8.768127 3.440794 1.095444 2.180195 8.878921 8.006864 8.641943 8.561461 9.145812 5.016833 2.492610 4.347640 0.000000 6.593463 9.970246 10.729371 6.251091 7.897455 7.578446 5.406102 9.331133 3.939209 8.718847 3.442967 3.441790 10.013126 2.183399 2.181605 1.095526 9.974811 9.495321 8.824314 8.710343 9.681024 4.357933 4.342090 2.514465 2.513529 0.000000 4.600236 0.995965 2.412590 5.841913 4.009438 4.924090 5.816778 3.285452 6.982711 5.431621 8.056202 7.328144 1.971563 9.245536 8.622029 9.504856 4.056042 3.472514 6.455845 5.668232 4.948128 8.074400 6.764072 10.103737 9.069433 10.520328 0.000000 1.1696957 0.2273072 0.2014412 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= 181 181 181 181 182 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 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= 6598 LenP2D= 21482. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 8.80D-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= 180 181 181 181 181 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1065.82089301871 -1065.70513700331 0.115756015397 -1066.03855085909 -0.333413855783 -1065.97083372321 0.067717135885 -1066.15133957484 -0.180505851628 -1066.18847581076 -0.037136235928 -1066.19066049828 -0.002184687518 -1066.19090999163 -0.000249493348 -1066.19098434486 -0.000074353226 -1066.19098754815 -0.000003203290 -1066.19098719459 0.000000353552 -1066.19098689790 0.000000296697 -1066.19098742472 -0.000000526827 -1066.19098747790 -0.000000053175 -1066.19098750411 -0.000000026215 -1066.19098750521 -0.000000001092 -1066.19098750532 -0.000000000109 -1066.19098750531 0.000000000010 -1066.19098750534 -0.000000000029 -1066.19098751 19 1.062777205960e+03 -4.747864061218e+03 1.497092522386e+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. 1.64607695e-01 -6.14226214e-01 -4.82767312e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.007550197 -0.040129987 -0.018390225 0.003081755 -0.030023608 -0.007549684 0.014650455 0.048986616 0.045564134 0.010149630 0.015821146 0.004118699 -0.004272171 0.007948654 0.002511107 -0.021772552 0.009438947 0.009714797 -0.003412675 0.000501867 0.001663231 0.015394129 0.001719212 -0.023155365 0.008018680 0.004080650 0.001012978 0.014262173 0.011433356 0.010433998 0.001068494 0.010155575 0.001086439 0.001140182 -0.006774136 -0.001165564 -0.003324520 -0.034877466 -0.034170082 -0.005084468 0.008264760 0.000110675 -0.002195276 -0.010156120 0.000352298 -0.011686731 -0.002998733 0.000566761 -0.001799862 -0.003232631 0.005806957 0.000440213 0.006278003 0.009221809 0.002043916 0.003341608 -0.004020761 -0.003441611 -0.002473916 -0.002015963 -0.001662675 0.001592064 -0.002787668 0.002053613 0.000769147 -0.000422253 0.003484858 -0.002040074 0.000366414 -0.002803827 0.003087147 -0.000340119 -0.001358756 -0.004012347 0.000603157 -0.004278639 -0.001001798 0.000229233 -0.001144136 0.004302063 0.000654999 0.048986616 0.012827440 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1066.20718840223 -1066.20724919283 -0.000060790602 -1066.20724798718 0.000001205644 -1066.20728443149 -0.000036444310 -1066.20728333833 0.000001093167 -1066.20728477315 -0.000001434824 -1066.20728475834 0.000000014809 -1066.20728478472 -0.000000026383 -1066.20728478549 -0.000000000762 -1066.20728478561 -0.000000000126 -1066.20728478564 -0.000000000028 -1066.20728479 11 1.061926073155e+03 -4.717135499412e+03 1.482230032986e+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. (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 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 -88.121590 -18.822342 -18.778919 -14.006626 -10.051637 -9.972592 -9.951286 -9.949077 -9.942126 -9.932106 -9.916869 -9.914812 -9.914510 -9.912833 -9.910868 -9.895681 -7.723063 -5.744590 -5.740515 -5.734845 -1.028397 -0.948816 -0.891864 -0.786947 -0.759089 -0.723947 -0.697028 -0.683159 -0.677924 -0.616035 -0.584334 -0.559704 -0.554701 -0.518412 -0.494489 -0.472419 -0.451145 -0.436264 -0.424118 -0.417739 -0.410713 -0.392177 -0.389046 -0.385657 -0.379817 -0.371986 -0.360241 -0.355319 -0.348234 -0.342795 -0.324143 -0.323135 -0.313528 -0.305545 -0.287273 -0.263869 -0.246132 -0.242584 -0.233130 -0.227471 -0.198553 -0.089893 -0.062554 -0.044125 -0.020478 -0.018033 0.016709 0.026462 0.043841 0.091552 0.100634 0.103756 0.108150 0.125185 0.126674 0.133088 0.136494 0.142247 0.147253 0.158744 0.166400 0.168403 0.192710 0.202745 0.205806 0.209312 0.215204 0.225213 0.244103 0.248711 0.257237 0.264292 0.269162 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74108 1.22728 0.97872 1.00627 1.08900 0.86557 1.79114 1.79851 1.80525 0.21142 0.21027 0.20979 0.61207 0.70707 0.78573 0.33016 0.55937 0.81965 1.13238 0.85936 0.95729 0.88200 1.23342 1.08428 1.12388 0.47551 0.31102 0.34319 1.13255 0.85915 0.97892 0.84883 1.04091 1.18235 1.14910 0.33231 0.36142 0.34149 1.15974 0.83029 0.88361 0.75538 0.97854 1.05118 0.90063 0.04023 0.15210 0.28534 1.17443 0.81395 0.73979 0.62227 0.85476 0.85066 0.86062 0.01927 0.03066 0.29811 1.17443 0.81407 0.76682 0.32117 0.83749 0.91013 0.81031 -0.00332 -0.10187 0.17455 1.17452 0.81382 0.75931 0.66681 0.91086 0.81990 0.80500 -0.03482 0.20060 0.26417 1.17419 0.81418 0.72338 0.71203 0.86208 0.96820 0.87888 0.09434 0.24319 0.11347 1.17435 0.81386 0.75457 0.44363 0.88601 0.92183 0.80149 -0.20583 -0.25972 0.16063 1.17416 0.81430 0.72380 0.72259 0.92768 0.88058 0.93376 0.19839 0.17834 0.22361 1.17439 0.81400 0.75517 0.55808 0.91622 0.93265 0.75797 0.06752 0.18559 0.21617 1.17438 0.81401 0.75161 0.56008 0.92700 0.91033 0.77458 0.09888 0.11250 0.23904 1.17472 0.81394 0.81212 0.24216 0.76860 0.78033 0.86047 0.14240 0.06078 0.12074 1.17441 0.81413 0.75482 0.52921 0.92232 0.91575 0.76752 0.04130 0.06428 0.23783 1.17441 0.81413 0.75523 0.52471 0.91155 0.92581 0.76842 -0.00693 0.13659 0.22545 1.17443 0.81416 0.75743 0.52647 0.93574 0.90017 0.76132 0.14853 -0.00174 0.22155 0.50527 0.24333 0.50604 0.23606 0.50676 0.25326 0.50582 0.24413 0.50970 0.24691 0.51161 0.21332 0.51516 0.25411 0.51562 0.25413 0.51568 0.25556 0.51551 0.25271 0.47256 0.14612 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 O N C C C C C C C C C C C C H H H H H H H H H H H 0.251652 -0.402356 -0.227029 -0.037042 -0.264521 0.296230 -0.380170 -0.583940 0.509194 -0.777209 -0.377763 -0.362417 0.223743 -0.221572 -0.229374 -0.238065 0.251401 0.257904 0.239982 0.250056 0.243382 0.275066 0.230736 0.230247 0.228760 0.231780 0.381325 0.00000 -1.46832606e-01 -5.43577831e-01 -2.40811358e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3732 -1.3816 -0.6121 1.5566 -89.6297 -94.7046 -100.8624 -3.3153 -4.4446 -2.1231 5.4359 0.3610 -5.7968 -3.3153 -4.4446 -2.1231 -116.7419 11.7041 25.4574 -14.9018 -40.6164 2.0648 12.3950 -3.3162 11.4800 -28.6711 -5307.7311 -1010.6984 -304.9627 -314.7906 -140.7323 -89.2700 -47.4363 1.2155 -57.8298 -990.5546 -980.1858 -208.2603 -89.8100 30.9086 -93.0097 0 -1066.2072848 7.641E-9 2.249E-5 4.041438,0.2683721,-4.30981,-2.4648673,-3.3044338,-1.578462 C01 [X(C12H11N1O2S1)] -0.1468326 -0.5435778 -0.2408114 @ 0.000023800 -0.000019546 -0.000007983 -0.000001914 -0.000018715 0.000000063 0.000008561 0.000003971 0.000009837 -0.000076284 -0.000006154 0.000007337 -0.000085296 0.000006010 0.000016690 0.000128312 -0.000036043 -0.000033182 0.000011515 0.000051580 0.000013626 0.000040559 -0.000001937 0.000000356 -0.000014964 0.000005095 0.000004992 -0.000001262 0.000007601 0.000004456 0.000017525 -0.000005990 -0.000004315 -0.000002518 -0.000008525 -0.000002825 -0.000010285 0.000013887 -0.000025867 -0.000011533 -0.000005663 0.000001629 0.000005048 -0.000005323 -0.000001384 0.000000022 0.000009721 0.000003667 -0.000004149 -0.000000101 0.000003628 -0.000003722 -0.000000015 -0.000000779 -0.000007604 -0.000001533 0.000001339 -0.000008307 0.000001669 0.000003004 -0.000008122 0.000002537 0.000000243 -0.000002712 0.000001451 0.000002906 0.000002645 0.000003049 -0.000000450 0.000000879 0.000001046 0.000002210 -0.000001859 0.000000596 0.000000673 -0.000000063 -0.000001241 0.000001256 0.000001725 0.000002575 -0.000001129 222.19889999999992 AuxInfo=1/0/N:10,16,14,15,11,12,8,6,9,5,13,7,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:27SOO1N2C3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1;s4s5;s1s4;s5;s7;s6;s9;s9;s2s3s8;s11;s12;s14s15;s8;s8;s10;s10;s10;s11;s12;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000214801 EM64L-G09RevD.01 24-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C12H11NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.19889999999992 0 1 AuxInfo=1/0/N:10,16,14,15,11,12,8,6,9,5,13,7,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:27SOO1N2C3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1;s4s5;s1s4;s5;s7;s6;s9;s9;s2s3s8;s11;s12;s14s15;s8;s8;s10;s10;s10;s11;s12;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15514.inp" -scrdir="/scratch/" chk=000214801-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 000214801 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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| 0.000154 0.000045 0.106748 0.033125 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.473870e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1106.7721132106 190 440 190 61 61 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 0 222.19889999999992 AuxInfo=1/0/N:10,16,14,15,11,12,8,6,9,5,13,7,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:27SOO1N2C3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1;s4s5;s1s4;s5;s7;s6;s9;s9;s2s3s8;s11;s12;s14s15;s8;s8;s10;s10;s10;s11;s12;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.773749 0.000000 4.745046 2.325353 0.000000 2.665437 5.206358 5.001609 0.000000 1.807504 3.190492 3.311436 2.358982 0.000000 2.647069 4.261916 3.762383 1.401466 1.394402 0.000000 1.851055 5.125337 5.504801 1.327215 2.527012 2.285342 0.000000 2.888855 2.413915 2.479547 3.820481 1.512169 2.617553 4.017556 0.000000 2.901919 6.339458 6.893294 2.485214 3.971004 3.696479 1.467328 5.435262 0.000000 4.124866 4.912419 3.642678 2.502020 2.588580 1.506819 3.674723 3.225601 4.981174 0.000000 4.211575 7.474113 7.723871 2.930219 4.960485 4.321281 2.490056 6.470226 1.424813 5.319978 0.000000 3.214716 6.679278 7.650943 3.766686 4.731876 4.802654 2.529207 6.057463 1.421854 6.201108 2.452481 0.000000 3.732388 1.398900 1.249331 4.554684 2.507328 3.372021 4.801018 1.527548 6.176493 3.727438 7.172755 6.782553 0.000000 5.358925 8.687605 9.071122 4.338107 6.302752 5.726287 3.786948 7.802806 2.457430 6.714744 1.408367 2.824530 8.491547 0.000000 4.620863 8.017669 9.011143 4.942261 6.126828 6.098725 3.814888 7.466806 2.458160 7.432385 2.827270 1.409853 8.167339 2.446552 0.000000 5.532725 8.934348 9.654165 5.177866 6.804020 6.491873 4.310614 8.243570 2.843682 7.659026 2.450659 2.449332 8.937188 1.415889 1.414838 0.000000 3.739294 3.288803 2.646518 4.161749 2.151394 2.832218 4.607088 1.102692 6.054597 2.977520 6.958791 6.805086 2.135228 8.327608 8.201691 8.882910 0.000000 2.924556 2.503880 3.276661 4.494953 2.165426 3.463948 4.413430 1.101785 5.722924 4.241210 6.895674 6.114731 2.155244 8.155962 7.510740 8.430977 1.788967 0.000000 4.692587 5.875489 4.606380 2.839122 3.278542 2.158434 4.056312 3.932060 5.244290 1.105327 5.419063 6.516104 4.663129 6.771785 7.677429 7.793875 3.491627 4.845724 0.000000 4.693224 5.309676 3.911108 2.757191 3.321862 2.148718 3.994159 4.027933 5.157045 1.104295 5.301589 6.442110 4.204039 6.648823 7.589085 7.684321 3.902714 5.085683 1.778721 0.000000 4.505303 4.475753 2.872575 3.431470 2.751202 2.175813 4.458984 2.825608 5.851867 1.101169 6.326252 6.973935 3.147449 7.730571 8.269462 8.606065 2.356746 3.879987 1.799046 1.781744 0.000000 4.520669 7.520762 7.435372 2.574342 4.864731 3.951651 2.672615 6.362579 2.170367 4.687876 1.094326 3.436109 7.036646 2.186858 3.921418 3.450083 6.716627 6.934792 4.694308 4.562949 5.752804 0.000000 2.747310 6.084169 7.330869 4.094200 4.477311 4.866499 2.768037 5.630567 2.187849 6.348098 3.450330 1.096863 6.346260 3.921361 2.170881 3.439150 6.464215 5.520323 6.750431 6.698503 6.982139 4.344862 0.000000 6.335337 9.577358 9.786311 4.989999 7.122563 6.390935 4.659427 8.634072 3.448000 7.206844 2.170566 3.920140 9.301057 1.095611 3.440168 2.180300 9.086459 9.060934 7.173024 7.037994 8.267573 2.519212 5.016971 0.000000 5.199116 8.473893 9.685520 5.903235 6.842715 6.974910 4.698431 8.087149 3.447972 8.363938 3.922712 2.172280 8.768128 3.440793 1.095444 2.180194 8.878921 8.006864 8.641943 8.561461 9.145812 5.016833 2.492610 4.347640 0.000000 6.593463 9.970247 10.729372 6.251091 7.897456 7.578447 5.406102 9.331133 3.939209 8.718848 3.442966 3.441790 10.013127 2.183399 2.181605 1.095526 9.974812 9.495321 8.824315 8.710343 9.681024 4.357933 4.342090 2.514465 2.513529 0.000000 4.600235 0.995965 2.412589 5.841913 4.009438 4.924089 5.816778 3.285452 6.982712 5.431621 8.056203 7.328144 1.971563 9.245536 8.622029 9.504857 4.056042 3.472514 6.455845 5.668232 4.948128 8.074400 6.764072 10.103737 9.069433 10.520328 0.000000 C12H11NO2S 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 0 222.19889999999992 AuxInfo=1/0/N:10,16,14,15,11,12,8,6,9,5,13,7,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:27SOO1N2C3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1;s4s5;s1s4;s5;s7;s6;s9;s9;s2s3s8;s11;s12;s14s15;s8;s8;s10;s10;s10;s11;s12;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1696958 0.2273072 0.2014412 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= 6598 LenP2D= 21482. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 8.80D-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= 180 181 181 181 181 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1065.84207560199 -1065.64836684789 0.193708754092 -1066.02341409315 -0.375047245254 -1066.02832855585 -0.004914462699 -1066.19220878285 -0.163880227000 -1066.20240052219 -0.010191739339 -1066.20693718335 -0.004536661166 -1066.20716435418 -0.000227170826 -1066.20722293404 -0.000058579857 -1066.20722549580 -0.000002561766 -1066.20729522910 -0.000069733298 -1066.20729490837 0.000000320733 -1066.20729541910 -0.000000510732 -1066.20729553444 -0.000000115344 -1066.20729555745 -0.000000023003 -1066.20729555823 -0.000000000783 -1066.20729555831 -0.000000000081 -1066.20729555831 0.000000000005 -1066.20729555833 -0.000000000029 -1066.20729556 19 1.061926040502e+03 -4.717135330457e+03 1.482229881185e+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=168121587. 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= 9.37D-15 1.19D-09 XBig12= 7.17D+02 2.25D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.37D-15 1.19D-09 XBig12= 1.87D+02 2.40D+00. 81 vectors produced by pass 2 Test12= 9.37D-15 1.19D-09 XBig12= 9.39D-01 1.06D-01. 81 vectors produced by pass 3 Test12= 9.37D-15 1.19D-09 XBig12= 4.62D-04 1.60D-03. 65 vectors produced by pass 4 Test12= 9.37D-15 1.19D-09 XBig12= 8.43D-08 3.77D-05. 12 vectors produced by pass 5 Test12= 9.37D-15 1.19D-09 XBig12= 1.15D-11 2.94D-07. 3 vectors produced by pass 6 Test12= 9.37D-15 1.19D-09 XBig12= 1.67D-15 3.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 404 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.903 9.617 161.495 -12.939 9.129 83.356 480.550 19.086 378.949 -37.479 42.281 137.669 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1359.300S 2017-11-24T21:56:07.000+01:00 -88.12160 -18.82234 -18.77892 -14.00663 -10.05164 -9.97260 -9.95128 -9.94908 -9.94213 -9.93211 -9.91687 -9.91481 -9.91451 -9.91283 -9.91087 -9.89568 -7.72307 -5.74460 -5.74052 -5.73485 -1.02840 -0.94882 -0.89187 -0.78695 -0.75909 -0.72395 -0.69703 -0.68316 -0.67792 -0.61604 -0.58434 -0.55970 -0.55470 -0.51841 -0.49449 -0.47242 -0.45115 -0.43626 -0.42412 -0.41774 -0.41071 -0.39218 -0.38905 -0.38566 -0.37981 -0.37199 -0.36024 -0.35532 -0.34823 -0.34280 -0.32414 -0.32313 -0.31353 -0.30555 -0.28727 -0.26387 -0.24613 -0.24259 -0.23313 -0.22747 -0.19855 -0.08989 -0.06255 -0.04413 -0.02048 -0.01804 0.01671 0.02646 0.04384 0.09156 0.10063 0.10376 0.10815 0.12519 0.12667 0.13308 0.13648 0.14224 0.14725 0.15874 0.16640 0.16840 0.19271 0.20275 0.20580 0.20931 0.21520 0.22521 0.24410 0.24870 0.25722 0.26430 0.26916 0.27457 0.28534 0.29754 0.30808 0.32453 0.32757 0.33583 0.33867 0.34945 0.35087 0.35942 0.36316 0.37775 0.38309 0.38458 0.38650 0.39329 0.39740 0.40603 0.41327 0.42973 0.43066 0.45168 0.45982 0.46438 0.47708 0.47996 0.49935 0.50853 0.51757 0.53498 0.54893 0.57557 0.58469 0.59741 0.59948 0.62093 0.62513 0.63573 0.65337 0.66329 0.67198 0.69122 0.70047 0.73109 0.74820 0.75427 0.79346 0.81049 0.83981 0.85395 0.88313 0.90357 0.92730 0.92856 0.94175 0.95805 0.98000 0.99456 0.99897 1.03350 1.05124 1.08684 1.10456 1.11746 1.12785 1.17740 1.18660 1.20608 1.26722 1.28732 1.30767 1.33786 1.46994 1.48020 1.57768 1.65262 5.09427 5.13124 5.27186 7.48450 22.29789 22.35703 22.44758 22.50507 22.55012 22.59969 22.60094 22.62959 22.67541 22.68965 22.69773 22.77071 31.55104 41.43510 41.50456 191.75432 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 O N C C C C C C C C C C C C H H H H H H H H H H H 0.251626 -0.402337 -0.227034 -0.037005 -0.264494 0.296224 -0.380266 -0.583927 0.509259 -0.777224 -0.377684 -0.362482 0.223734 -0.221580 -0.229363 -0.238047 0.251372 0.257912 0.239992 0.250072 0.243381 0.275023 0.230747 0.230255 0.228749 0.231769 0.381328 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 O N C C C C C C C C C C C C 0.251626 -0.021009 -0.227034 -0.037005 -0.264494 0.296224 -0.380266 -0.074643 0.509259 -0.043779 -0.102661 -0.131735 0.223734 0.008675 -0.000614 -0.006279 0.00000 -1.75371476e-01 -5.56696412e-01 -1.85053628e-01 2.65903112e+02 9.61743894e+00 1.61495150e+02 -1.29385927e+01 9.12892781e+00 8.33562914e+01 -11.8614 -3.9115 -0.0015 -0.0012 0.0012 2.4080 20.4952 34.7156 36.3385 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 20.0968 34.6130 36.3125 50.7076 71.2926 101.3662 108.4850 164.6570 220.6124 225.6421 286.6084 304.0660 346.1983 393.7430 399.7012 417.8341 469.5798 499.7652 530.6242 569.9572 589.5594 611.3267 633.2392 645.7910 656.2350 667.1824 694.7833 752.2857 777.1506 838.6698 842.2133 852.2328 914.0250 933.5676 962.6627 983.3997 987.3867 1001.4393 1002.3622 1027.0421 1044.1946 1086.0885 1089.2823 1158.1646 1173.0336 1189.6485 1200.3202 1236.2246 1283.2089 1313.1549 1318.6690 1322.2406 1382.3765 1403.6171 1434.6806 1446.4060 1456.4408 1461.8375 1474.9663 1514.2347 1548.3397 1583.2036 1610.7027 1662.2459 2992.3075 3036.6792 3073.9116 3103.3743 3113.0454 3123.4894 3132.6059 3145.9469 3160.8538 3171.6119 3510.0436 6.0853 6.0644 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