Gaussian 09 GINC-KIMIK2063 CBGUSER 000292699 EM64L-G09RevD.01 9-Apr-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 202.23239999999993 0 1 AuxInfo=1/0/N:12,11,5,6,7,8,13,10,9,4,3,2,1/E:(3,4)(5,6)/CRV:1.3,2.3,7.3,8.3,9.3,12.1/rA:24SS1ONCCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s2s4;s1s9;s10;s11;s1s12;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22953.inp" -scrdir="/scratch/" chk=000292699.chk nprocshared=4 mem=3GB #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 000292699 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 32 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 11 11 12 12 13 10 13 9 7 8 5 6 9 7 14 15 8 16 17 18 19 20 21 10 11 12 22 13 23 24 1.7474 1.7393 1.6643 1.4398 1.4432 1.489 1.4895 1.3544 1.539 1.1112 1.1161 1.5368 1.1142 1.1187 1.1055 1.1043 1.1045 1.1056 1.4577 1.3649 1.4454 1.0837 1.3607 1.0828 1.077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 7 5 5 6 4 4 4 7 7 14 4 4 4 8 8 16 3 3 3 5 5 18 3 3 3 6 6 20 2 2 4 1 1 9 10 10 12 11 11 13 1 1 12 1 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 8 6 9 9 7 14 15 14 15 15 8 16 17 16 17 17 5 18 19 18 19 19 6 20 21 20 21 21 4 10 10 9 11 11 12 22 22 13 23 23 12 24 24 92.8106 112.9401 112.5647 124.2742 122.8347 109.3583 111.8107 108.181 110.8742 109.9357 106.6049 109.2434 108.3234 111.6393 110.7597 110.3347 106.5031 110.2046 102.4724 109.4221 112.0532 112.1351 110.1166 110.7094 109.2646 102.2758 112.0744 112.0009 110.0696 121.8772 117.9962 120.0916 120.576 110.1748 129.1094 113.0978 124.8373 122.0615 113.5781 121.3793 125.0413 110.326 121.1251 128.544 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 10 10 8 8 8 7 7 7 6 6 6 9 9 9 5 5 5 9 9 9 5 5 6 6 4 4 4 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 2 2 4 4 1 1 9 9 10 10 22 22 11 11 23 23 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 10 10 13 13 7 7 7 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 7 7 7 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 9 11 12 24 5 18 19 6 20 21 7 14 15 7 14 15 8 16 17 8 16 17 2 10 2 10 3 18 19 3 18 19 3 18 19 3 20 21 3 20 21 3 20 21 1 11 1 11 12 22 12 22 13 23 13 23 1 24 1 24 -177.1609 -1.0818 0.8432 -179.8935 -59.0013 -178.4181 64.7428 58.8315 -65.0676 178.3124 -55.4359 -178.6241 64.2848 118.1487 -5.0394 -122.1306 54.9382 -65.7979 177.2458 -118.7529 120.511 3.5548 -179.8328 2.3629 -6.8865 175.3091 55.751 169.1658 -66.4046 179.4928 -67.0925 57.3371 -62.884 50.5308 174.9604 -54.9764 67.2956 -168.424 64.261 -173.467 -49.1866 -178.0636 -55.7917 68.4888 101.2072 -74.0481 -80.9044 103.8403 1.0394 -178.2936 176.6882 -2.6449 -0.4263 179.9632 178.9278 -0.6827 -0.404 -179.5977 179.1898 -0.0039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 144 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 24 24 24 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= 5886 NPrTT= 28745 LenC2= 5408 LenP2D= 17776. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.53D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00253 0.00579 0.00782 0.00970 0.01573 0.01745 0.01917 0.02049 0.02192 0.02265 0.02708 0.03115 0.03300 0.04071 0.04336 0.04927 0.05065 0.05479 0.05745 0.06160 0.06295 0.08670 0.08889 0.08988 0.09130 0.10876 0.11464 0.11678 0.12166 0.12901 0.13587 0.15992 0.16540 0.16735 0.17384 0.22165 0.23180 0.24130 0.24553 0.25323 0.27471 0.28505 0.29077 0.29561 0.31801 0.31960 0.32160 0.32469 0.32582 0.33076 0.33090 0.33146 0.33202 0.33438 0.35550 0.35674 0.36327 0.36523 0.37624 0.38083 0.38417 0.39701 0.48538 0.51853 0.52695 0.59695 RFO step: Lambda=-1.18817026D-07. 1 2 3 0.00158861 0.00000313 0.00000000 0.00000102 0.00000016 0.00000016 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 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 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 3.46260 3.38306 3.26495 2.77962 2.78530 2.81333 2.80130 2.61198 2.91136 2.07789 2.09671 2.91342 2.09454 2.08469 2.08281 2.10024 2.09980 2.08234 2.79087 2.63106 2.71760 2.06332 2.62089 2.06436 2.05775 1.57744 1.91970 1.94863 2.18728 2.12549 1.92198 1.93013 1.87927 1.93813 1.90019 1.89269 1.90680 1.90869 1.89355 1.92357 1.94505 1.88563 1.93227 1.84304 1.92410 1.93309 1.91847 1.91167 1.95393 1.91559 1.84095 1.91302 1.92833 1.91070 2.14678 2.06561 2.07036 2.13214 1.91528 2.22872 1.99829 2.11621 2.16848 1.98228 2.15515 2.14566 1.95122 2.07728 2.25451 -3.03792 -0.01462 0.00238 3.12562 -1.01011 -3.10329 1.11653 1.01490 -1.11354 3.11292 -0.99048 -3.13908 1.07904 2.37180 0.22319 -1.84187 0.97410 -1.13259 3.09774 -2.37918 1.79732 -0.25553 2.75032 -0.42365 -0.14959 2.95963 0.99992 3.03830 -1.13002 -3.13935 -1.10097 1.01390 -1.05671 0.98166 3.09653 -0.98898 1.14093 -3.03523 1.10860 -3.04467 -0.93764 -3.08121 -0.95129 1.15573 2.31244 -0.68831 -0.79830 2.48414 0.02351 -3.09743 3.03850 -0.08243 -0.02270 3.13379 3.09753 -0.02917 0.01037 -3.11053 3.13716 0.01627 -0.00002 0.00006 -0.00010 0.00001 -0.00001 0.00000 0.00002 -0.00004 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00007 0.00008 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00003 -0.00002 -0.00003 0.00005 0.00000 -0.00002 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00004 -0.00001 -0.00002 0.00001 0.00018 0.00007 -0.00001 0.00002 0.00003 -0.00001 0.00002 -0.00005 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00005 -0.00004 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00003 -0.00002 0.00000 -0.00001 -0.00002 0.00002 -0.00001 -0.00003 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00004 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00003 0.00000 -0.00002 0.00004 0.00001 0.00001 0.00002 -0.00004 0.00003 -0.00009 -0.00004 0.00011 0.00003 -0.00003 -0.00001 0.00003 0.00000 -0.00003 0.00000 -0.00006 0.00006 -0.00003 -0.00017 0.00012 0.00004 -0.00001 -0.00001 -0.00001 0.00007 0.00005 0.00005 0.00003 0.00002 0.00002 0.00019 0.00018 0.00018 0.00002 0.00006 0.00006 -0.00013 -0.00010 -0.00009 -0.00027 -0.00013 -0.00010 0.00005 -0.00003 -0.00004 -0.00002 -0.00002 -0.00004 -0.00002 0.00000 -0.00002 0.00000 -0.00008 -0.00007 -0.00003 -0.00010 -0.00010 -0.00006 -0.00008 -0.00008 -0.00004 0.00072 0.00090 0.00058 0.00076 0.00017 0.00008 0.00001 -0.00009 -0.00009 -0.00012 0.00001 -0.00002 -0.00005 0.00005 -0.00001 0.00009 -0.00007 0.00032 -0.00017 0.00008 0.00001 0.00007 0.00014 -0.00001 -0.00003 -0.00005 0.00004 0.00002 0.00000 -0.00002 -0.00001 -0.00002 -0.00005 0.00001 -0.00014 0.00005 -0.00022 -0.00001 -0.00006 -0.00001 -0.00003 -0.00005 -0.00021 -0.00010 -0.00022 -0.00015 0.00005 0.00005 0.00003 -0.00025 -0.00001 0.00014 0.00003 0.00003 0.00006 -0.00007 -0.00002 -0.00002 -0.00006 -0.00012 -0.00009 0.00002 0.00013 0.00011 -0.00001 -0.00009 -0.00006 -0.00001 0.00008 0.00009 -0.00007 -0.00014 0.00016 0.00043 0.00003 -0.00048 0.00003 -0.00048 0.00044 0.00010 0.00035 -0.00044 -0.00009 -0.00025 0.00033 0.00027 0.00008 0.00041 -0.00018 -0.00034 -0.00026 -0.00028 0.00030 0.00038 0.00035 0.00008 0.00032 0.00011 0.00244 0.00269 0.00247 -0.00015 -0.00010 -0.00013 -0.00243 -0.00238 -0.00240 -0.00172 -0.00370 0.00086 -0.00111 0.00025 0.00008 0.00032 0.00018 0.00001 0.00024 0.00019 0.00002 0.00025 -0.00013 -0.00026 -0.00010 -0.00012 -0.00025 -0.00008 -0.00021 -0.00034 -0.00017 0.00137 0.00154 0.00325 0.00342 -0.00054 0.00034 -0.00066 0.00022 0.00089 0.00030 -0.00004 -0.00063 -0.00080 -0.00012 -0.00020 0.00047 0.00011 0.00040 -0.00018 0.00010 0.00004 0.00006 0.00017 -0.00006 -0.00003 -0.00004 0.00004 0.00001 0.00000 -0.00002 -0.00002 -0.00003 -0.00005 0.00001 -0.00018 0.00001 -0.00022 0.00000 -0.00009 -0.00001 -0.00003 -0.00008 -0.00023 -0.00010 -0.00023 -0.00017 0.00007 0.00004 0.00001 -0.00024 -0.00002 0.00015 0.00002 0.00002 0.00005 -0.00009 0.00002 -0.00002 -0.00007 -0.00014 -0.00009 0.00003 0.00013 0.00012 -0.00004 -0.00009 -0.00009 0.00003 0.00009 0.00010 -0.00006 -0.00018 0.00019 0.00034 -0.00001 -0.00036 0.00006 -0.00050 0.00043 0.00013 0.00035 -0.00047 -0.00009 -0.00031 0.00039 0.00024 -0.00009 0.00053 -0.00014 -0.00035 -0.00027 -0.00029 0.00037 0.00042 0.00040 0.00010 0.00034 0.00013 0.00263 0.00286 0.00265 -0.00013 -0.00005 -0.00007 -0.00256 -0.00248 -0.00250 -0.00200 -0.00382 0.00076 -0.00107 0.00022 0.00004 0.00029 0.00015 -0.00003 0.00022 0.00018 0.00000 0.00025 -0.00021 -0.00033 -0.00013 -0.00022 -0.00035 -0.00015 -0.00029 -0.00041 -0.00021 0.00209 0.00244 0.00383 0.00418 -0.00037 0.00042 -0.00066 0.00013 0.00080 0.00018 -0.00002 -0.00065 -0.00085 -0.00007 -0.00022 0.00056 3.46272 3.38346 3.26477 2.77972 2.78534 2.81339 2.80146 2.61193 2.91134 2.07785 2.09675 2.91344 2.09453 2.08467 2.08279 2.10021 2.09975 2.08235 2.79069 2.63107 2.71738 2.06332 2.62080 2.06435 2.05772 1.57736 1.91947 1.94852 2.18706 2.12532 1.92205 1.93017 1.87927 1.93789 1.90017 1.89284 1.90682 1.90872 1.89359 1.92348 1.94507 1.88561 1.93221 1.84290 1.92401 1.93312 1.91860 1.91179 1.95389 1.91549 1.84086 1.91305 1.92842 1.91080 2.14672 2.06542 2.07055 2.13247 1.91527 2.22835 1.99835 2.11571 2.16891 1.98240 2.15550 2.14519 1.95113 2.07696 2.25490 -3.03768 -0.01470 0.00291 3.12548 -1.01046 -3.10356 1.11624 1.01527 -1.11312 3.11332 -0.99037 -3.13875 1.07917 2.37443 0.22605 -1.83922 0.97396 -1.13264 3.09767 -2.38174 1.79484 -0.25803 2.74832 -0.42748 -0.14882 2.95856 1.00014 3.03833 -1.12973 -3.13919 -1.10100 1.01412 -1.05653 0.98166 3.09679 -0.98919 1.14060 -3.03536 1.10838 -3.04501 -0.93779 -3.08150 -0.95171 1.15552 2.31453 -0.68586 -0.79447 2.48832 0.02314 -3.09701 3.03785 -0.08230 -0.02189 3.13396 3.09751 -0.02982 0.00952 -3.11060 3.13694 0.01682 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000019 0.009010 0.001590 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.064268e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 11 11 12 12 13 10 13 9 7 8 5 6 9 7 14 15 8 16 17 18 19 20 21 10 11 12 22 13 23 24 1.8323 1.7902 1.7277 1.4709 1.4739 1.4888 1.4824 1.3822 1.5406 1.0996 1.1095 1.5417 1.1084 1.1032 1.1022 1.1114 1.1112 1.1019 1.4769 1.3923 1.4381 1.0919 1.3869 1.0924 1.0889 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 7 5 5 6 4 4 4 7 7 14 4 4 4 8 8 16 3 3 3 5 5 18 3 3 3 6 6 20 2 2 4 1 1 9 10 10 12 11 11 13 1 1 12 1 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 8 6 9 9 7 14 15 14 15 15 8 16 17 16 17 17 5 18 19 18 19 19 6 20 21 20 21 21 4 10 10 9 11 11 12 22 22 13 23 23 12 24 24 90.3805 109.9905 111.648 125.3221 121.7817 110.1215 110.5883 107.674 111.0466 108.8728 108.4432 109.2513 109.36 108.4924 110.2123 111.443 108.0384 110.711 105.5983 110.2427 110.7579 109.9203 109.5305 111.9521 109.7551 105.4786 109.6078 110.4852 109.475 123.0015 118.3506 118.6227 122.1624 109.7372 127.6961 114.4937 121.2499 124.2449 113.576 123.4809 122.9373 111.7967 119.0192 129.174 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 13 13 10 10 8 8 8 7 7 7 6 6 6 9 9 9 5 5 5 9 9 9 5 5 6 6 4 4 4 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 2 2 4 4 1 1 9 9 10 10 22 22 11 11 23 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 10 10 13 13 7 7 7 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 9 11 12 24 5 18 19 6 20 21 7 14 15 7 14 15 8 16 17 8 16 17 2 10 2 10 3 18 19 3 18 19 3 18 19 3 20 21 3 20 21 3 20 21 1 11 1 11 12 22 12 22 13 23 13 23 1 24 1 -174.0601 -0.8375 0.1362 179.0848 -57.8752 -177.8055 63.9723 58.1494 -63.8013 178.3571 -56.7502 -179.8563 61.8244 135.894 12.7879 -105.5315 55.8116 -64.8929 177.4876 -136.3167 102.9788 -14.6407 157.5816 -24.2736 -8.5706 169.5742 57.2912 174.0816 -64.7454 -179.8714 -63.0809 58.0921 -60.5453 56.2451 177.4182 -56.6645 65.3705 -173.9059 63.5183 -174.4467 -53.7231 -176.5401 -54.5051 66.2185 132.493 -39.4371 -45.7391 142.3308 1.3468 -177.4696 174.0935 -4.7229 -1.3004 179.5527 177.4755 -1.6714 0.5939 -178.2201 179.746 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.23239999999993 AuxInfo=1/0/N:12,11,5,6,7,8,13,10,9,4,3,2,1/E:(3,4)(5,6)/CRV:1.3,2.3,7.3,8.3,9.3,12.1/rA:24SS1ONCCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s2s4;s1s9;s10;s11;s1s12;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.881400 0.000000 5.258367 5.125762 0.000000 3.497636 2.642976 2.839466 0.000000 3.593631 4.052910 2.443739 1.489020 0.000000 4.823520 3.049485 2.452139 1.489528 2.477507 0.000000 4.127766 4.920961 1.439755 2.470793 1.538974 2.888376 0.000000 5.207483 4.161097 1.443185 2.467626 2.880137 1.536759 2.403211 0.000000 2.787368 1.664328 4.074676 1.354419 2.514581 2.498185 3.538680 3.527586 0.000000 1.747372 2.678137 4.930593 2.437009 2.924431 3.830460 4.005203 4.689359 1.457670 0.000000 2.561493 3.469165 6.043338 3.474913 3.790106 4.859198 5.061607 5.881757 2.549057 1.364873 0.000000 2.553662 4.689327 6.946906 4.646970 4.690736 6.096263 5.781111 6.938976 3.765675 2.345220 1.445436 0.000000 1.739337 4.955987 6.703715 4.756591 4.688195 6.197837 5.457696 6.765141 3.946434 2.525204 2.348276 1.360745 0.000000 2.949511 4.328565 3.409459 2.163631 1.111155 3.451267 2.195846 3.893449 2.667719 2.473207 3.142918 3.806239 3.774433 0.000000 4.573264 4.646487 2.734066 2.121344 1.116148 2.748324 2.187601 3.294583 3.224867 3.684920 4.289111 5.257495 5.460347 1.785857 0.000000 5.618191 3.759039 2.765822 2.122174 2.762389 1.114193 3.326272 2.194735 3.203528 4.452766 5.275395 6.570675 6.833681 3.773930 2.562531 0.000000 5.159516 2.511971 3.418565 2.167749 3.456337 1.118697 3.898788 2.192702 2.639140 4.092464 5.098136 6.392486 6.540289 4.313158 3.775118 1.789150 0.000000 4.797168 5.969962 1.995613 3.441177 2.206379 3.846474 1.105483 3.289626 4.512072 4.798232 5.711513 6.290540 5.941503 2.611886 2.496881 4.078255 4.908713 0.000000 3.586922 4.853051 2.085617 2.804529 2.206509 3.334434 1.104316 2.698934 3.551289 3.875775 5.056787 5.621315 5.066286 2.550515 3.121039 4.037342 4.160281 1.811450 0.000000 4.847890 4.044636 2.086738 2.807350 3.334361 2.203920 2.700108 1.104486 3.546338 4.618046 5.922060 6.866393 6.520714 4.170762 4.017319 3.123975 2.533590 3.655346 2.524845 0.000000 6.306743 4.919208 1.995903 3.437396 3.834481 2.203852 3.286886 1.105597 4.498853 5.737418 6.895223 8.003369 7.865631 4.897539 4.036897 2.498652 2.614712 3.990667 3.653996 1.811163 0.000000 3.617753 3.582738 6.449441 3.761905 4.182252 5.004090 5.603610 6.222083 2.913838 2.174202 1.083698 2.219613 3.356844 3.678243 4.442467 5.233479 5.170853 6.245674 5.764973 6.402921 7.153246 0.000000 3.609479 5.537926 7.909053 5.581810 5.577177 7.018831 6.731600 7.933953 4.714897 3.350708 2.211692 1.082778 2.171629 4.660861 6.016502 7.402227 7.303620 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.12310 -88.02985 -18.77162 -14.06086 -9.98590 -9.95841 -9.95609 -9.95450 -9.94549 -9.94236 -9.92928 -9.91287 -9.91249 -7.72743 -7.63384 -5.74930 -5.74372 -5.73895 -5.65669 -5.65097 -5.64403 -0.96665 -0.90271 -0.83298 -0.74092 -0.72720 -0.68281 -0.67046 -0.64415 -0.61614 -0.56905 -0.53899 -0.51788 -0.50227 -0.47920 -0.44569 -0.44173 -0.43811 -0.43136 -0.41097 -0.38597 -0.37609 -0.37034 -0.36445 -0.35269 -0.34612 -0.33922 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-1.58891 -1.29256 0.39783 -0.70512 3.51415 -1.16723 1.60691 -0.71565 -0.06444 0.04922 0.03564 0.02017 0.00864 -0.02737 -0.11937 0.22219 -0.21203 0.03040 -0.02527 0.01918 -0.05372 0.00220 0.06109 -0.06295 0.00558 0.05410 -0.00658 -0.00159 -0.00081 -0.04212 0.01051 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 0.74103 1.22737 0.97738 1.00749 1.09008 0.84818 1.79586 1.80036 1.80133 0.21041 0.21004 0.20975 0.67760 0.73166 0.74605 0.43395 0.60290 0.58652 0.74102 1.22739 0.97722 1.00912 1.05957 0.89283 1.80961 1.79092 1.79687 0.20979 0.21336 0.21235 0.83479 0.58780 0.66167 0.93379 0.32806 0.70657 1.13234 0.85941 0.94609 0.88077 1.08772 1.02471 1.32232 0.30826 0.20754 0.45832 1.15925 0.83104 0.83039 0.65904 0.96962 0.97653 1.11903 0.03855 0.08166 0.34334 1.17430 0.81418 0.73347 0.63950 0.95886 0.77030 0.91170 0.16615 0.05932 0.14881 1.17429 0.81421 0.73293 0.62257 0.77513 0.93321 0.93425 0.05370 0.14836 0.17005 1.17438 0.81419 0.74874 0.58674 0.76445 0.89693 0.94053 0.07304 0.13724 0.16723 1.17439 0.81419 0.74877 0.59171 0.95651 0.73014 0.91409 0.18378 0.04372 0.14983 1.17440 0.81398 0.76233 0.60086 0.87328 0.93675 0.77389 0.15175 0.03150 0.25543 1.17428 0.81387 0.74497 0.55900 0.93251 0.84424 0.86468 -0.02121 0.14588 0.03534 1.17436 0.81412 0.75371 0.48884 0.86578 0.86119 0.90108 0.05440 0.15972 0.17350 1.17439 0.81423 0.75968 0.43236 0.90850 0.83549 0.88297 0.14361 0.10949 0.07232 1.17433 0.81420 0.75793 0.61691 0.85243 0.90116 0.89492 0.13409 0.25134 0.14160 0.50495 0.23850 0.50752 0.25837 0.50752 0.26061 0.49399 0.24572 0.51337 0.26041 0.51449 0.27795 0.51466 0.27232 0.51323 0.25796 0.51423 0.21165 0.51555 0.23406 0.51060 0.21346 -0.2150 3.0750 1.6353 3.4894 -87.0278 -97.5971 -89.0946 10.0729 2.4513 -3.0923 4.2120 -6.3573 2.1453 10.0729 2.4513 -3.0923 13.9825 45.0401 47.3396 -14.2142 -5.4283 19.9686 -12.2832 6.3560 17.8363 -11.5914 -2686.7408 -1116.8273 -388.1549 154.9354 42.4362 -40.8357 -7.9532 12.1753 -5.8745 -637.3544 -495.2697 -246.0874 -20.8335 -15.6128 -14.9030 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.23239999999993 AuxInfo=1/0/N:12,11,5,6,7,8,13,10,9,4,3,2,1/E:(3,4)(5,6)/CRV:1.3,2.3,7.3,8.3,9.3,12.1/rA:24SS1ONCCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s2s4;s1s9;s10;s11;s1s12;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.314503 0.000000 5.102466 5.412248 0.000000 3.309161 2.738056 2.896319 0.000000 3.335659 4.119089 2.477895 1.488751 0.000000 4.665937 3.116271 2.499655 1.482382 2.458069 0.000000 3.898861 5.190621 1.470912 2.483540 1.540627 2.896152 0.000000 5.062466 4.447591 1.473915 2.466051 2.867220 1.541718 2.412122 0.000000 2.901657 1.727737 4.249883 1.382203 2.550754 2.503246 3.694307 3.655648 0.000000 1.832331 2.754920 5.078509 2.459142 2.998364 3.836809 4.133860 4.762356 1.476867 0.000000 2.649340 3.294278 6.396531 3.707290 4.159857 5.037236 5.409985 6.096131 2.575712 1.392296 0.000000 2.640524 4.635673 7.229969 4.797431 4.987059 6.208989 6.061341 7.082284 3.805503 2.380509 1.438089 0.000000 1.790241 5.145525 6.789420 4.752338 4.748638 6.182422 5.519662 6.770935 4.017354 2.570208 2.363704 1.386913 0.000000 2.658399 4.383173 3.435179 2.139331 1.099572 3.414947 2.190738 3.871103 2.687116 2.549826 3.549966 4.155996 3.859644 0.000000 4.311454 4.511231 2.725742 2.109604 1.109532 2.696116 2.170357 3.245483 3.149169 3.718382 4.694362 5.609426 5.546591 1.792222 0.000000 5.429474 3.588197 2.794903 2.124926 2.745103 1.108381 3.328271 2.187736 3.109815 4.431846 5.491530 6.730314 6.833606 3.739811 2.511339 0.000000 5.004906 2.560822 3.457671 2.109931 3.401967 1.103169 3.882054 2.199409 2.579025 4.017874 5.125298 6.364830 6.441590 4.233172 3.699664 1.789619 0.000000 4.480614 6.171456 2.061607 3.442755 2.189054 3.873730 1.102174 3.338008 4.612534 4.876601 6.047234 6.562586 5.955881 2.562930 2.491350 4.111262 4.911096 0.000000 3.368201 5.250453 2.128389 2.776952 2.185293 3.320356 1.111398 2.702731 3.751170 3.999325 5.318572 5.813685 5.081370 2.523258 3.094519 4.022187 4.113939 1.808042 0.000000 4.709070 4.485630 2.124675 2.758511 3.292222 2.182052 2.694715 1.111166 3.710726 4.669326 6.041173 6.910187 6.465627 4.116123 3.951432 3.102173 2.504896 3.682981 2.507409 0.000000 6.153749 5.092593 2.062418 3.425580 3.845442 2.186371 3.336150 1.101926 4.564470 5.775750 7.077957 8.124557 7.856688 4.895569 4.021843 2.492854 2.587847 4.113231 3.687424 1.807032 0.000000 3.702176 3.096902 6.906559 4.084806 4.685146 5.256048 6.060811 6.501799 2.872723 2.169776 1.091864 2.242202 3.394190 4.212266 5.031268 5.562623 5.229619 6.723073 6.099215 6.554741 7.398198 0.000000 3.694714 5.412137 8.285941 5.813885 5.988360 7.209430 7.106111 8.143304 4.770770 3.405582 2.234896 1.092411 2.182763 5.127409 6.527775 7.672520 7.328631 7.557871 6.884277 7.990108 9.174203 2.655299 0.000000 2.506398 6.192433 7.484056 5.694794 5.561951 7.112034 6.154843 7.561247 5.051197 3.631101 3.419983 2.239915 1.088914 4.628549 6.384308 7.794423 7.401720 6.481634 5.616602 7.183012 8.655940 4.409571 2.669750 0.000000 0.9743133 0.4510214 0.3339926 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= 165 165 165 165 165 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5886 NPrTT= 28745 LenC2= 5388 LenP2D= 17664. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.61D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 164 164 164 164 164 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1274.58481018670 -1274.66961854074 -0.084808354033 -1274.77313489625 -0.103516355514 -1274.77456192358 -0.001427027330 -1274.81009054451 -0.035528620935 -1274.81671002174 -0.006619477229 -1274.81700096337 -0.000290941622 -1274.81703299389 -0.000032030523 -1274.81704312702 -0.000010133131 -1274.81705714965 -0.000014022627 -1274.81705623499 0.000000914652 -1274.81705738200 -0.000001147010 -1274.81705748052 -0.000000098511 -1274.81705757980 -0.000000099283 -1274.81705758229 -0.000000002491 -1274.81705758261 -0.000000000325 -1274.81705758265 -0.000000000040 -1274.81705758263 0.000000000029 -1274.81705758 18 1.271064595165e+03 -5.017807513642e+03 1.466703755842e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 402653184 MDV= 301777593 LenX= 301777593 LenY= 301748928 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.45943060e-02 1.20979693e+00 6.43394473e-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 16 16 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.018583660 0.019533672 -0.039855526 0.006664437 -0.040743890 -0.014100353 -0.018105464 0.009784957 0.003742323 -0.016186504 0.017489859 0.002573014 0.005456519 0.004026443 0.007636553 -0.003380891 -0.011574040 0.002477046 -0.001472426 0.009194945 0.006002408 -0.008831515 -0.003585961 0.002379447 -0.003407753 0.000614287 0.006006483 -0.007891929 -0.000229886 0.005740352 0.021338467 0.002226792 0.014816350 0.000970620 -0.015370398 0.023066024 0.011658350 0.008924719 -0.003562815 -0.003624517 -0.006216014 -0.002835213 -0.000683493 -0.000251378 -0.005642942 0.000964526 0.003480650 -0.003822058 0.006100699 0.010557276 0.002554698 0.007867537 0.000599196 -0.000328239 0.006600567 0.000596701 -0.002181280 0.003226633 -0.004528398 -0.003151936 0.003952838 -0.006826740 -0.002241571 -0.002853914 -0.004358810 0.003365032 0.006485743 0.002080556 0.002305628 0.003735130 0.004575463 -0.004943427 0.040743890 0.010652465 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1274.83232873002 -1274.83237620847 -0.000047478445 -1274.83237596995 0.000000238513 -1274.83237662171 -0.000000651756 -1274.83237674208 -0.000000120371 -1274.83237676161 -0.000000019530 -1274.83237676242 -0.000000000814 -1274.83237676260 -0.000000000180 -1274.83237676258 0.000000000020 -1274.83237676259 -0.000000000008 -1274.83237676 10 1.270383401446e+03 -4.986228655140e+03 1.451318800452e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 402653184 MDV= 301777593 LenX= 301777593 LenY= 301748928 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.130773 -88.035055 -18.774935 -14.057989 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57.411233 57.401767 57.377006 57.388301 57.391504 57.387800 80.071298 105.847413 495.171986 495.293588 1.270383401446D+03 PT1732.800S Mon Apr 9 20:37:38 2018 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 S S O N C C C C C C C C C H H H H H H H H H H H 0.302040 0.007262 -0.227488 -0.008429 -0.376601 -0.358698 -0.303462 -0.307116 -0.374167 -0.093558 -0.246713 -0.133050 -0.538921 0.256553 0.234108 0.231872 0.260290 0.226221 0.207565 0.213027 0.228812 0.274124 0.250390 0.275938 0.00000 -9.95852 -9.95563 -9.95330 -9.95214 -9.94415 -9.94157 -9.92423 -9.92266 -7.73229 -7.63673 -5.75418 -5.74943 -5.74398 -5.66026 -5.65390 -5.64702 -0.95067 -0.89340 -0.81651 -0.73155 -0.72243 -0.68436 -0.66425 -0.63650 -0.60955 -0.56941 -0.53708 -0.51575 -0.49898 -0.47705 -0.44120 -0.43898 -0.43464 -0.42403 -0.40539 -0.38805 -0.37446 -0.37196 -0.36407 -0.34882 -0.34470 -0.33585 -0.32384 -0.31035 -0.29975 -0.27482 -0.24062 -0.22748 -0.21924 -0.19455 -0.17221 -0.09485 -0.04666 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 0.74107 1.22731 0.97824 1.00701 1.09115 0.86575 1.79460 1.79867 1.80193 0.21067 0.21052 0.21016 0.65937 0.70610 0.74594 0.43578 0.59585 0.69168 0.74104 1.22735 0.97773 1.00887 1.06471 0.89422 1.80959 1.78846 1.79756 0.20990 0.21363 0.21249 0.83257 0.55771 0.66570 0.95204 0.31384 0.76662 1.13243 0.85934 0.95092 0.90077 1.07263 1.00869 1.31847 0.31801 0.21892 0.46053 1.15924 0.83107 0.82494 0.68430 0.96041 0.96984 1.12921 0.05216 0.06430 0.37862 1.17430 0.81418 0.73511 0.63402 0.96084 0.77688 0.90707 0.17425 0.06345 0.14474 1.17429 0.81420 0.73618 0.61440 0.79000 0.92376 0.93471 0.05156 0.13475 0.17799 1.17441 0.81418 0.74632 0.60070 0.75941 0.89490 0.93442 0.07319 0.13758 0.16004 1.17441 0.81418 0.74571 0.60868 0.95178 0.73149 0.90428 0.17986 0.05173 0.14158 1.17454 0.81402 0.75856 0.63046 0.85323 0.92351 0.74280 0.15756 -0.03634 0.27071 1.17445 0.81390 0.74696 0.58616 0.92838 0.80804 0.83133 -0.01504 0.07563 0.11125 1.17441 0.81411 0.75857 0.51378 0.87510 0.88009 0.84959 0.02431 0.14671 0.19302 1.17441 0.81424 0.75992 0.45140 0.92840 0.84638 0.83722 0.13200 0.05847 0.12412 1.17445 0.81418 0.75897 0.63667 0.81830 0.90608 0.86502 0.09831 0.22424 0.20570 0.50988 0.23884 0.51019 0.24645 0.50983 0.25540 0.50206 0.24049 0.51441 0.26032 0.51128 0.28551 0.51184 0.28554 0.51447 0.25704 0.50761 0.21135 0.51029 0.24076 0.50642 0.22549 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 S S O N C C C C C C C C C H H H H H H H H H H H 0.228188 -0.034040 -0.240708 -0.054092 -0.384852 -0.351843 -0.295145 -0.303682 -0.289060 -0.061062 -0.229701 -0.126565 -0.501940 0.251278 0.243353 0.234768 0.257445 0.225262 0.203204 0.202619 0.228495 0.281049 0.248944 0.268082 0.00000 2.58389701e-01 1.24432275e+00 2.01959176e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6568 3.1628 0.5133 3.2708 -85.6325 -97.6136 -90.4120 9.4190 1.6588 -0.2670 5.5869 -6.3942 0.8073 9.4190 1.6588 -0.2670 43.6276 44.2042 2.8368 -9.1260 -13.4214 7.5138 -13.8277 3.2814 -2.8235 -15.2393 -2726.9217 -1257.3652 -319.8688 172.3882 -7.8327 -14.7715 94.6281 -45.5688 89.9278 -667.3646 -511.3805 -256.5788 9.4363 -33.5374 -9.9722 0 -1274.8323768 5.665E-9 3.492E-5 4.15372,-4.753964,0.600244,7.0027901,1.2332898,-0.1985034 C01 [X(C9H11N1O1S2)] 0.2583897 1.2443228 0.2019592 @ -0.000044719 -0.000045233 -0.000037889 0.000013599 0.000098315 -0.000007529 -0.000017031 -0.000006013 0.000009855 0.000057572 -0.000006795 -0.000050251 -0.000014722 0.000010761 0.000016744 -0.000024768 0.000007555 -0.000043574 0.000058847 0.000007438 -0.000018848 0.000018299 -0.000018338 -0.000017049 -0.000064589 -0.000042507 0.000087521 0.000012631 -0.000001822 -0.000026044 0.000006670 0.000016352 0.000046298 -0.000041495 -0.000057984 -0.000069922 0.000124535 0.000037132 0.000103920 -0.000011385 -0.000000422 -0.000004527 0.000002316 -0.000005160 0.000007123 -0.000000323 -0.000005328 0.000000357 0.000003478 -0.000004253 0.000019659 -0.000015752 -0.000012575 0.000001460 -0.000010948 -0.000001587 -0.000003539 -0.000004744 0.000006137 0.000013780 -0.000008272 0.000017380 0.000001241 -0.000010741 -0.000007546 -0.000008685 0.000002420 0.000011190 -0.000003132 -0.000030880 0.000003305 -0.000016970 202.23239999999993 AuxInfo=1/0/N:12,11,5,6,7,8,13,10,9,4,3,2,1/E:(3,4)(5,6)/CRV:1.3,2.3,7.3,8.3,9.3,12.1/rA:24SS1ONCCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s2s4;s1s9;s10;s11;s1s12;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000292699 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H11NOS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.23239999999993 0 1 AuxInfo=1/0/N:12,11,5,6,7,8,13,10,9,4,3,2,1/E:(3,4)(5,6)/CRV:1.3,2.3,7.3,8.3,9.3,12.1/rA:24SS1ONCCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s2s4;s1s9;s10;s11;s1s12;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23601.inp" -scrdir="/scratch/" chk=000292699-Freq.chk nprocshared=4 mem=3GB #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 000292699 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 32 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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| 0.000178 0.000052 0.022821 0.007334 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.067429e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 989.6940511267 168 380 168 56 56 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 24 24 24 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 0 202.23239999999993 AuxInfo=1/0/N:12,11,5,6,7,8,13,10,9,4,3,2,1/E:(3,4)(5,6)/CRV:1.3,2.3,7.3,8.3,9.3,12.1/rA:24SS1ONCCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s2s4;s1s9;s10;s11;s1s12;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.314504 0.000000 5.102466 5.412248 0.000000 3.309161 2.738057 2.896319 0.000000 3.335659 4.119090 2.477895 1.488751 0.000000 4.665937 3.116272 2.499655 1.482382 2.458069 0.000000 3.898861 5.190621 1.470912 2.483540 1.540626 2.896152 0.000000 5.062467 4.447591 1.473915 2.466052 2.867220 1.541719 2.412122 0.000000 2.901657 1.727738 4.249882 1.382202 2.550754 2.503246 3.694307 3.655648 0.000000 1.832332 2.754920 5.078508 2.459142 2.998364 3.836809 4.133859 4.762357 1.476868 0.000000 2.649340 3.294278 6.396530 3.707290 4.159857 5.037235 5.409984 6.096131 2.575712 1.392295 0.000000 2.640524 4.635673 7.229968 4.797430 4.987059 6.208989 6.061341 7.082284 3.805503 2.380509 1.438090 0.000000 1.790241 5.145525 6.789420 4.752338 4.748639 6.182423 5.519662 6.770936 4.017355 2.570208 2.363704 1.386913 0.000000 2.658399 4.383173 3.435179 2.139330 1.099573 3.414947 2.190738 3.871104 2.687116 2.549826 3.549966 4.155996 3.859644 0.000000 4.311455 4.511232 2.725742 2.109603 1.109533 2.696116 2.170357 3.245484 3.149169 3.718382 4.694362 5.609426 5.546592 1.792222 0.000000 5.429475 3.588197 2.794903 2.124926 2.745104 1.108381 3.328271 2.187736 3.109815 4.431847 5.491530 6.730314 6.833607 3.739811 2.511339 0.000000 5.004907 2.560823 3.457671 2.109932 3.401967 1.103168 3.882053 2.199409 2.579025 4.017874 5.125298 6.364830 6.441590 4.233172 3.699663 1.789619 0.000000 4.480614 6.171456 2.061607 3.442755 2.189054 3.873730 1.102175 3.338009 4.612533 4.876601 6.047234 6.562585 5.955881 2.562930 2.491350 4.111262 4.911096 0.000000 3.368201 5.250453 2.128389 2.776952 2.185292 3.320357 1.111397 2.702732 3.751170 3.999325 5.318571 5.813684 5.081370 2.523257 3.094519 4.022188 4.113939 1.808042 0.000000 4.709071 4.485631 2.124674 2.758512 3.292222 2.182052 2.694714 1.111165 3.710726 4.669327 6.041173 6.910187 6.465628 4.116123 3.951432 3.102173 2.504896 3.682981 2.507410 0.000000 6.153749 5.092594 2.062418 3.425581 3.845442 2.186372 3.336150 1.101926 4.564470 5.775750 7.077958 8.124557 7.856689 4.895570 4.021843 2.492854 2.587847 4.113231 3.687425 1.807032 0.000000 3.702177 3.096902 6.906559 4.084806 4.685146 5.256048 6.060811 6.501800 2.872723 2.169776 1.091864 2.242202 3.394190 4.212266 5.031268 5.562623 5.229619 6.723073 6.099215 6.554741 7.398198 0.000000 3.694714 5.412136 8.285940 5.813884 5.988360 7.209429 7.106110 8.143304 4.770770 3.405581 2.234896 1.092411 2.182762 5.127408 6.527775 7.672520 7.328630 7.557870 6.884276 7.990108 9.174203 2.655299 0.000000 2.506398 6.192433 7.484055 5.694794 5.561951 7.112034 6.154842 7.561247 5.051198 3.631101 3.419983 2.239915 1.088914 4.628549 6.384309 7.794423 7.401720 6.481634 5.616601 7.183012 8.655940 4.409572 2.669750 0.000000 C9H11NOS2 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 0 202.23239999999993 AuxInfo=1/0/N:12,11,5,6,7,8,13,10,9,4,3,2,1/E:(3,4)(5,6)/CRV:1.3,2.3,7.3,8.3,9.3,12.1/rA:24SS1ONCCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s2s4;s1s9;s10;s11;s1s12;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.9743132 0.4510214 0.3339926 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= 5886 NPrTT= 28745 LenC2= 5388 LenP2D= 17664. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.61D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 163 163 163 163 163 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1274.60053334695 -1274.68412590315 -0.083592556203 -1274.77619664321 -0.092070740056 -1274.76291500261 0.013281640598 -1274.80631431233 -0.043399309723 -1274.83209634344 -0.025782031108 -1274.83221729737 -0.000120953935 -1274.83229541703 -0.000078119656 -1274.83230472180 -0.000009304772 -1274.83230572529 -0.000001003484 -1274.83240654083 -0.000100815546 -1274.83240698667 -0.000000445841 -1274.83240685577 0.000000130902 -1274.83240701485 -0.000000159081 -1274.83240702709 -0.000000012238 -1274.83240702785 -0.000000000759 -1274.83240702804 -0.000000000186 -1274.83240702805 -0.000000000012 -1274.83240702804 0.000000000004 -1274.83240703 19 1.270383304430e+03 -4.986228593029e+03 1.451318830445e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289188. IVT= 105562 IEndB= 105562 NGot= 402653184 MDV= 301777317 LenX= 301777317 LenY= 301748652 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= 14196 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103190864. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 8.36D-15 1.33D-09 XBig12= 5.54D+02 1.51D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.36D-15 1.33D-09 XBig12= 2.20D+02 3.05D+00. 72 vectors produced by pass 2 Test12= 8.36D-15 1.33D-09 XBig12= 1.27D+00 1.17D-01. 72 vectors produced by pass 3 Test12= 8.36D-15 1.33D-09 XBig12= 1.35D-03 4.58D-03. 52 vectors produced by pass 4 Test12= 8.36D-15 1.33D-09 XBig12= 2.28D-07 5.71D-05. 7 vectors produced by pass 5 Test12= 8.36D-15 1.33D-09 XBig12= 2.33D-11 5.01D-07. 3 vectors produced by pass 6 Test12= 8.36D-15 1.33D-09 XBig12= 2.21D-15 7.24D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 350 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.628 9.235 159.462 -4.996 3.496 85.639 328.841 10.612 390.616 -12.849 10.059 155.227 (Enter /mnt/data/applications/G09/g09/l716.exe) PT987.300S Mon Apr 9 20:41:53 2018 -88.13076 -88.03505 -18.77494 -14.05800 -9.99318 -9.95852 -9.95564 -9.95330 -9.95214 -9.94414 -9.94157 -9.92422 -9.92266 -7.73228 -7.63672 -5.75418 -5.74942 -5.74397 -5.66026 -5.65390 -5.64702 -0.95067 -0.89340 -0.81650 -0.73155 -0.72243 -0.68436 -0.66425 -0.63651 -0.60955 -0.56941 -0.53708 -0.51574 -0.49899 -0.47705 -0.44120 -0.43898 -0.43464 -0.42403 -0.40539 -0.38805 -0.37446 -0.37196 -0.36407 -0.34882 -0.34470 -0.33585 -0.32383 -0.31035 -0.29975 -0.27482 -0.24062 -0.22748 -0.21924 -0.19455 -0.17220 -0.09485 -0.04666 -0.00993 0.01151 0.03691 0.04563 0.07360 0.07648 0.09558 0.10244 0.11162 0.11282 0.12224 0.12608 0.13673 0.13779 0.14904 0.15794 0.16870 0.17252 0.18155 0.19353 0.20086 0.20848 0.22043 0.24393 0.25683 0.26265 0.27463 0.27905 0.28473 0.29051 0.30055 0.31820 0.32201 0.33393 0.34143 0.34850 0.35927 0.36716 0.37393 0.38048 0.38679 0.39812 0.40693 0.42878 0.44191 0.44331 0.47043 0.48453 0.48896 0.50427 0.51482 0.54836 0.56763 0.59420 0.60236 0.61290 0.62668 0.63148 0.69075 0.69712 0.70928 0.73811 0.78209 0.82795 0.85416 0.87585 0.88007 0.88663 0.89351 0.91719 0.93973 0.95653 0.99605 1.01343 1.04488 1.05598 1.09270 1.10213 1.11704 1.13194 1.14789 1.17107 1.19471 1.20332 1.24964 1.36040 1.41711 1.47904 1.68313 5.10056 5.11811 5.14774 5.20097 5.21252 5.24650 7.38841 7.49027 22.31058 22.43875 22.45574 22.52847 22.55622 22.58234 22.63128 22.63450 22.71769 31.47731 41.50604 191.63180 191.74798 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 S S O N C C C C C C C C C H H H H H H H H H H H 0.228346 -0.034073 -0.240686 -0.054193 -0.384837 -0.351689 -0.295163 -0.303695 -0.289057 -0.061165 -0.229657 -0.126600 -0.501955 0.251297 0.243347 0.234741 0.257399 0.225255 0.203193 0.202625 0.228508 0.281050 0.248946 0.268064 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S S O N C C C C C C C C C 0.228346 -0.034073 -0.240686 -0.054193 0.109807 0.140452 0.133284 0.127437 -0.289057 -0.061165 0.051393 0.122346 -0.233891 0.00000 -2.78089305e-01 -1.17947994e+00 4.32045970e-01 1.82627844e+02 9.23470737e+00 1.59462261e+02 -4.99564237e+00 3.49561200e+00 8.56391208e+01 0.0008 0.0022 0.0025 2.9650 8.2384 16.0212 42.3353 56.1985 60.8538 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 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 42.3042 56.1697 60.7137 113.0087 176.9368 196.5422 251.6275 280.7927 297.3973 318.9722 397.2497 415.4851 457.8796 470.2608 507.6083 550.0694 586.3521 623.9547 631.2376 680.9663 699.9515 773.7971 796.5455 828.5640 831.7446 844.3889 882.7792 918.8225 927.7303 1010.0325 1015.4275 1045.1975 1051.5747 1071.9441 1085.7600 1101.6824 1146.2160 1186.1625 1198.9776 1208.9431 1248.4790 1262.6904 1273.6900 1321.0727 1333.2750 1340.2471 1349.4609 1366.5200 1425.2774 1448.6368 1453.8775 1456.8700 1462.0213 1470.2878 1541.0006 2955.9869 2960.9146 2977.1316 2987.1680 3071.0742 3087.1932 3091.6395 3107.4386 3178.0634 3197.2282 3234.2970 6.6907 5.3701 4.1583 4.8505 4.0838 5.3147 4.7681 3.7380 3.2742 4.8678 3.5368 2.2234 2.8249 5.4283 4.6972 3.9149 4.2265 2.9388 5.2796 6.6115 1.1783 5.1470 4.2983 2.6053 2.2478 1.3447 3.2696 1.3909 3.2672 2.5523 2.3396 2.1094 1.7416 3.7161 1.1832 2.1786 3.8305 1.1344 1.8284 1.4298 1.4153 2.1220 1.2175 1.2676 2.1505 1.2921 1.3730 1.2799 2.7711 1.0871 1.1181 1.1587 2.4650 1.5127 6.0214 1.0683 1.0682 1.0677 1.0634 1.0978 1.0966 1.0982 1.0934 1.0897 1.0975 1.1007 0.0071 0.0100 0.0090 0.0365 0.0753 0.1210 0.1779 0.1736 0.1706 0.2918 0.3288 0.2261 0.3489 0.7073 0.7131 0.6979 0.8562 0.6741 1.2395 1.8064 0.3401 1.8157 1.6068 1.0538 0.9162 0.5649 1.5012 0.6918 1.6568 1.5341 1.4213 1.3577 1.1347 2.5158 0.8218 1.5579 2.9651 0.9403 1.5486 1.2313 1.2998 1.9934 1.1637 1.3034 2.2523 1.3675 1.4731 1.4082 3.3167 1.3441 1.3925 1.4490 3.1043 1.9267 8.4247 5.5000 5.5176 5.5757 5.5905 6.1001 6.1576 6.1845 6.2205 6.4846 6.6103 6.7837 1.1262 0.9946 2.4383 0.6119 3.1840 3.9734 1.9156 10.1872 6.2597 3.9611 4.2503 1.5988 0.3398 2.1012 14.4155 0.4740 1.6180 18.3013 3.4062 1.2431 95.9102 20.2080 27.6707 1.4023 2.4768 20.3449 3.0816 1.2330 17.4325 28.3343 35.5884 43.3164 3.4269 33.9712 4.1569 6.8713 2.8126 5.5588 54.2585 57.6743 55.8756 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