Gaussian 09 GINC-KIMIK2031 CBGUSER 000203020 EM64L-G09RevD.01 7-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 210.18819999999994 0 1 AuxInfo=1/0/N:12,15,9,10,11,13,7,5,8,6,14,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:26SOO1NC3C3C3C3C3C3C3CC3C3CHHHHHHHHHHH/rB:;;;;s1s5;s6;s2s5;s7;s8s9;s5;s7;s1s11;s2s3s4;s4;s9;s10;s11;s12;s12;s12;s13;s4;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23958.inp" -scrdir="/scratch/" chk=000203020.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 000203020 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 32 16 16 14 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 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 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 (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 1 1 2 2 3 4 4 4 5 5 5 6 7 7 8 9 9 10 11 11 12 12 12 13 15 15 15 6 13 8 14 14 14 15 23 6 8 11 7 9 12 10 10 16 17 13 18 19 20 21 22 24 25 26 1.7485 1.7591 1.3968 1.4056 1.2079 1.3878 1.4786 1.0179 1.4113 1.4133 1.4541 1.4028 1.3982 1.4904 1.3896 1.4069 1.0904 1.095 1.3514 1.0828 1.1008 1.098 1.1009 1.0763 1.1043 1.103 1.1085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 14 14 15 6 6 8 1 1 5 6 6 9 2 2 5 7 7 10 8 8 9 5 5 13 7 7 7 19 19 20 1 1 11 2 2 3 4 4 4 24 24 25 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 13 14 15 23 23 8 11 11 5 7 7 9 12 12 5 10 10 10 16 16 9 17 17 13 18 18 19 20 21 20 21 21 11 22 22 3 4 4 24 25 26 25 26 26 92.9886 122.2256 118.8481 119.6434 117.2275 117.4998 113.1507 129.3494 109.2467 127.8735 122.8798 117.3041 120.8932 121.8028 112.7661 126.1293 121.091 121.7872 119.829 118.3838 119.4378 120.8842 119.6777 113.2957 120.4831 126.2211 111.3754 112.6788 111.3538 106.9621 107.2106 106.9534 111.3183 119.8691 128.8126 125.3482 105.9032 128.7015 109.0291 112.2096 110.6656 109.1246 107.7184 107.9805 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 6 6 14 14 8 8 15 15 23 23 14 14 14 23 23 23 8 8 11 11 6 6 11 11 6 6 8 8 1 1 5 5 6 6 12 12 6 6 6 9 9 9 2 2 5 5 7 7 16 16 5 5 18 18 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 6 6 13 13 8 8 14 14 14 14 14 14 15 15 15 15 15 15 6 6 6 6 8 8 8 8 11 11 11 11 7 7 7 7 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 13 13 13 13 5 7 11 22 5 10 3 4 2 3 2 3 24 25 26 24 25 26 1 7 1 7 2 10 2 10 13 18 13 18 9 12 9 12 10 16 10 16 19 20 21 19 20 21 9 17 9 17 8 17 8 17 1 22 1 22 -0.0169 179.86 0.0092 -179.9708 170.5717 -10.7652 8.9231 -168.7594 -164.7837 17.6385 -8.6511 173.771 -144.0203 94.9721 -25.7157 59.276 -61.7316 177.5806 -179.9142 0.2014 0.0206 -179.8638 178.5846 -0.1545 -1.3379 179.923 -0.0144 179.947 179.9107 -0.1278 -179.9392 0.0296 -0.0775 179.8913 -0.0984 179.9488 179.9332 -0.0197 59.6632 179.8685 -59.9528 -120.3694 -0.1641 120.0146 -178.5704 1.6506 -0.0099 -179.7889 0.1422 179.9239 -179.9043 -0.1226 0.0011 179.9788 -179.9577 0.02 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 156 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 26 26 26 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= 6786 NPrTT= 34277 LenC2= 6101 LenP2D= 20147. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 3.53D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00417 0.00624 0.00898 0.01544 0.01570 0.01672 0.01707 0.01831 0.01844 0.02003 0.02008 0.02038 0.02059 0.02087 0.02106 0.02313 0.03393 0.07139 0.07233 0.07268 0.07290 0.07814 0.14063 0.15893 0.15998 0.16000 0.16000 0.16006 0.16010 0.16020 0.16142 0.16178 0.16243 0.22153 0.22330 0.22917 0.23284 0.24603 0.24980 0.24999 0.25158 0.25562 0.26600 0.27957 0.29341 0.32791 0.33202 0.33356 0.33526 0.33585 0.33711 0.33950 0.33987 0.34784 0.35359 0.35671 0.36511 0.37669 0.38269 0.39731 0.41788 0.43676 0.44762 0.45189 0.45411 0.45759 0.47148 0.50461 0.54254 0.55502 0.93033 RFO step: Lambda=-9.87166581D-09. 1 2 0.00062911 0.00000050 0.00000034 0.00000006 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 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 3.43565 3.41760 2.68822 2.69448 2.36910 2.59799 2.76810 1.92740 2.69802 2.69156 2.74051 2.67556 2.66913 2.86316 2.65640 2.68648 2.07130 2.05991 2.60190 2.06178 2.09209 2.08396 2.09211 2.05758 2.08926 2.08917 2.08125 1.56596 2.16591 2.12933 2.04890 2.10495 2.06112 1.97475 2.24731 1.93287 2.19603 2.15429 2.02256 2.12567 2.13496 1.98101 2.20299 2.09918 2.14650 2.07135 2.06534 2.08272 2.09643 2.10404 1.97881 2.14613 2.15824 1.94327 1.94100 1.94305 1.88319 1.86670 1.88344 1.97239 2.06500 2.24579 2.20678 1.86638 2.21002 1.94182 1.94112 1.88489 1.90189 1.89644 1.89662 0.00021 -3.14101 -0.00018 -3.14151 3.13378 -0.00983 -0.00042 3.14063 -3.14025 0.00080 0.00047 3.14152 -2.07421 2.08521 0.00560 1.06828 -1.05549 -3.13510 -3.14123 0.00000 -0.00020 3.14103 3.13974 0.00003 -0.00119 -3.14090 0.00007 3.14158 3.14102 -0.00065 3.14116 -0.00046 -0.00001 3.14155 -0.00001 3.14150 -3.14157 -0.00006 1.03610 3.13695 -1.04523 -2.10552 -0.00468 2.09633 -3.13950 0.00267 -0.00005 -3.14106 0.00004 3.14105 -3.14146 -0.00046 0.00010 3.14140 -3.14141 -0.00011 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -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 0.00001 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 0.00002 0.00002 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00007 -0.00002 -0.00003 -0.00005 0.00003 0.00000 -0.00001 0.00003 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 0.00001 0.00003 0.00002 -0.00004 0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00006 0.00008 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00002 0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00018 0.00021 -0.00004 -0.00003 -0.00021 -0.00021 0.00033 0.00033 -0.00018 -0.00019 -0.00018 -0.00074 -0.00075 -0.00073 0.00000 -0.00001 0.00001 0.00000 0.00004 0.00000 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00004 0.00004 0.00005 0.00005 0.00004 -0.00003 -0.00005 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00006 -0.00001 0.00127 0.00152 -0.00010 -0.00003 -0.00006 0.00001 -0.00010 -0.00004 -0.00024 -0.00026 -0.00025 -0.00020 -0.00021 -0.00020 0.00003 -0.00002 0.00010 0.00005 0.00024 0.00000 0.00017 -0.00007 -0.00014 -0.00004 -0.00007 0.00003 -0.00004 -0.00002 0.00001 0.00004 0.00001 0.00001 -0.00002 -0.00002 0.00014 0.00014 0.00014 0.00017 0.00017 0.00017 -0.00026 -0.00037 0.00001 -0.00010 -0.00002 0.00009 -0.00003 0.00009 0.00012 0.00007 0.00002 -0.00003 -0.00010 -0.00007 -0.00002 -0.00002 -0.00002 0.00003 0.00000 0.00000 0.00003 0.00000 0.00003 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00004 0.00003 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00003 -0.00003 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00006 0.00007 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00003 -0.00003 0.00000 0.00002 -0.00002 0.00000 0.00004 0.00000 -0.00001 0.00000 -0.00004 -0.00002 0.00003 -0.00006 -0.00001 0.00144 0.00173 -0.00013 -0.00006 -0.00027 -0.00020 0.00023 0.00030 -0.00043 -0.00044 -0.00042 -0.00094 -0.00096 -0.00094 0.00003 -0.00002 0.00010 0.00005 0.00028 0.00001 0.00020 -0.00007 -0.00015 -0.00003 -0.00008 0.00005 -0.00005 -0.00002 0.00001 0.00004 0.00001 0.00002 -0.00002 -0.00001 0.00019 0.00018 0.00019 0.00022 0.00021 0.00022 -0.00029 -0.00041 0.00001 -0.00011 -0.00002 0.00010 -0.00003 0.00009 0.00013 0.00008 0.00001 -0.00005 3.43555 3.41753 2.68819 2.69446 2.36907 2.59802 2.76811 1.92740 2.69804 2.69156 2.74053 2.67558 2.66913 2.86316 2.65640 2.68649 2.07131 2.05991 2.60192 2.06178 2.09210 2.08397 2.09211 2.05758 2.08926 2.08918 2.08124 1.56599 2.16594 2.12934 2.04890 2.10494 2.06115 1.97473 2.24731 1.93287 2.19606 2.15425 2.02258 2.12566 2.13495 1.98103 2.20299 2.09917 2.14650 2.07134 2.06534 2.08272 2.09645 2.10402 1.97879 2.14608 2.15831 1.94328 1.94101 1.94307 1.88317 1.86668 1.88342 1.97239 2.06503 2.24576 2.20678 1.86640 2.21000 1.94182 1.94116 1.88489 1.90188 1.89644 1.89658 0.00018 -3.14097 -0.00024 -3.14153 3.13522 -0.00810 -0.00056 3.14057 -3.14053 0.00059 0.00069 -3.14137 -2.07464 2.08476 0.00517 1.06734 -1.05645 -3.13604 -3.14120 -0.00003 -0.00010 3.14107 3.14002 0.00004 -0.00100 -3.14097 -0.00009 3.14155 3.14095 -0.00060 3.14111 -0.00048 0.00001 -3.14159 0.00000 3.14151 -3.14159 -0.00008 1.03629 3.13713 -1.04504 -2.10530 -0.00447 2.09655 -3.13979 0.00226 -0.00004 -3.14117 0.00002 3.14115 -3.14150 -0.00036 0.00023 3.14148 -3.14140 -0.00015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.003905 0.000629 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.000564e-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 1 1 2 2 3 4 4 4 5 5 5 6 7 7 8 9 9 10 11 11 12 12 12 13 15 15 15 6 13 8 14 14 14 15 23 6 8 11 7 9 12 10 10 16 17 13 18 19 20 21 22 24 25 26 1.8181 1.8085 1.4225 1.4259 1.2537 1.3748 1.4648 1.0199 1.4277 1.4243 1.4502 1.4158 1.4124 1.5151 1.4057 1.4216 1.0961 1.0901 1.3769 1.091 1.1071 1.1028 1.1071 1.0888 1.1056 1.1055 1.1013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 8 14 14 15 6 6 8 1 1 5 6 6 9 2 2 5 7 7 10 8 8 9 5 5 13 7 7 7 19 19 20 1 1 11 2 2 3 4 4 4 24 24 25 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 13 14 15 23 23 8 11 11 5 7 7 9 12 12 5 10 10 10 16 16 9 17 17 13 18 18 19 20 21 20 21 21 11 22 22 3 4 4 24 25 26 25 26 26 89.7229 124.0977 122.0015 117.3935 120.605 118.0935 113.1449 128.7616 110.7451 125.8234 123.4314 115.8844 121.7916 122.324 113.5035 126.2221 120.2743 122.9854 118.6794 118.3352 119.331 120.1165 120.5525 113.3773 122.9645 123.6583 111.3411 111.211 111.3288 107.8989 106.9539 107.9129 113.0099 118.3157 128.6744 126.4391 106.9359 126.625 111.258 111.218 107.9963 108.9704 108.658 108.6681 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 6 6 14 14 8 8 15 15 23 23 14 14 14 23 23 23 8 8 11 11 6 6 11 11 6 6 8 8 1 1 5 5 6 6 12 12 6 6 6 9 9 9 2 2 5 5 7 7 16 16 5 5 18 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 6 6 13 13 8 8 14 14 14 14 14 14 15 15 15 15 15 15 6 6 6 6 8 8 8 8 11 11 11 11 7 7 7 7 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 13 13 13 5 7 11 22 5 10 3 4 2 3 2 3 24 25 26 24 25 26 1 7 1 7 2 10 2 10 13 18 13 18 9 12 9 12 10 16 10 16 19 20 21 19 20 21 9 17 9 17 8 17 8 17 1 22 1 0.0119 -179.9665 -0.0101 -179.9955 179.5523 -0.5634 -0.0243 179.9447 -179.9233 0.0456 0.0268 -180.0043 -118.8435 119.4735 0.3207 61.208 -60.475 -179.6279 -179.9791 -0.0001 -0.0114 179.9677 179.8938 0.0019 -0.0682 -179.9601 0.0039 179.9992 179.9674 -0.0372 179.9753 -0.0265 -0.0005 -180.0024 -0.0007 179.9944 -179.9988 -0.0037 59.3644 179.7339 -59.8872 -120.6375 -0.2681 120.1109 -179.8801 0.1532 -0.003 -179.9697 0.0024 179.969 -179.9927 -0.0262 0.0056 179.9892 -179.9897 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.18819999999994 AuxInfo=1/0/N:12,15,9,10,11,13,7,5,8,6,14,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:26SOO1NC3C3C3C3C3C3C3CC3C3CHHHHHHHHHHH/rB:;;;;s1s5;s6;s2s5;s7;s8s9;s5;s7;s1s11;s2s3s4;s4;s9;s10;s11;s12;s12;s12;s13;s4;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.902805 0.000000 6.781435 2.323620 0.000000 7.025634 2.229512 2.341260 0.000000 2.583786 2.340128 4.244267 4.520224 0.000000 1.748482 3.638461 5.212021 5.847095 1.411339 0.000000 2.834893 4.217496 5.209725 6.371564 2.471702 1.402795 0.000000 3.925062 1.396822 2.860954 3.560347 1.413252 2.414774 2.826460 0.000000 4.073997 3.738299 4.143032 5.693627 2.810930 2.392111 1.398193 2.414980 0.000000 4.516876 2.484182 2.785707 4.311422 2.440634 2.783229 2.450844 1.389638 1.406878 0.000000 2.578552 2.880557 5.129478 4.731171 1.454138 2.391675 3.722710 2.591876 4.254368 3.831028 0.000000 3.243053 5.706843 6.604577 7.858897 3.831738 2.517187 1.490443 4.316871 2.524442 3.823381 4.898616 0.000000 1.759079 4.208904 6.408508 6.074309 2.344130 2.544065 3.937015 3.710646 4.838591 4.764692 1.351354 4.771041 0.000000 6.245314 1.405570 1.207918 1.387830 3.663700 4.855765 5.178213 2.453700 4.375004 2.974348 4.269640 6.650880 5.602772 0.000000 8.478674 3.614552 2.898008 1.478551 5.945552 7.237886 7.644126 4.879047 6.814680 5.408636 6.196271 9.118957 7.539609 2.468257 0.000000 4.983014 4.626314 4.569878 6.409905 3.901084 3.388800 2.158827 3.392561 1.090377 2.150977 5.344423 2.744826 5.889991 5.042050 7.395063 0.000000 5.610987 2.781847 2.108704 4.106363 3.437005 3.878115 3.433843 2.166183 2.168851 1.095024 4.747987 4.692526 5.780652 2.721598 4.958635 2.467398 0.000000 3.637607 2.644122 4.957015 4.083757 2.210104 3.394353 4.649888 2.903907 4.970369 4.274924 1.082828 5.911387 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9.059544 4.333978 3.796566 2.114279 6.594035 7.918752 8.406037 5.630879 7.638297 6.246007 6.693858 9.882200 8.005907 3.303381 1.104258 8.247767 5.844445 5.924719 10.452613 10.268483 10.293550 8.560764 2.500669 0.000000 8.884897 4.077002 3.470453 2.153019 6.380943 7.678956 8.104700 5.350092 7.287875 5.891685 6.576730 9.575628 7.905242 3.052078 1.102960 7.864544 5.442948 5.863229 10.013654 9.927258 10.155573 8.510885 2.561572 1.798323 0.000000 8.825876 3.950563 2.530231 2.138142 6.250297 7.435558 7.644348 5.028616 6.657043 5.276702 6.725156 9.077667 8.073579 2.594211 1.108480 7.090990 4.631515 6.179242 9.683566 9.301192 9.600602 8.807161 3.037285 1.786943 1.788875 0.000000 1.1246898 0.3066499 0.2419041 -9.96586 -9.93661 -9.92825 -9.92660 -9.91386 -9.91349 -9.90756 -9.89973 -9.89379 -9.88863 -7.71350 -5.73554 -5.73004 -5.72454 -1.03713 -0.96361 -0.85971 -0.82869 -0.76582 -0.72225 -0.66998 -0.66497 -0.66052 -0.61651 -0.57310 -0.54905 -0.54438 -0.51976 -0.47863 -0.45930 -0.43289 -0.42780 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.10941 -18.81171 -18.75757 -14.03578 -10.05430 -9.96586 -9.93661 -9.92825 -9.92660 -9.91386 -9.91349 -9.90756 -9.89973 -9.89379 -9.88863 -7.71350 -5.73554 -5.73004 -5.72454 -1.03713 -0.96361 -0.85971 -0.82869 -0.76582 -0.72225 -0.66998 -0.66497 -0.66052 -0.61651 -0.57310 -0.54905 -0.54438 -0.51976 -0.47863 -0.45930 -0.43289 -0.42780 -0.41699 -0.41378 -0.40018 -0.39125 -0.38747 -0.37969 -0.35984 -0.35473 -0.35103 -0.34864 -0.33413 -0.32127 -0.31765 -0.30787 -0.29742 -0.27836 -0.24038 -0.23768 -0.22737 -0.21453 -0.18451 -0.05226 -0.02811 -0.00002 0.01661 0.01819 0.04832 0.06067 0.08022 0.10080 0.11240 0.11404 0.12008 0.13103 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-0.02396 0.35409 -0.06536 -0.27798 -0.05774 0.18157 0.13972 -0.04091 0.46342 -0.03932 -0.02895 0.08360 -0.02784 0.19189 0.09187 0.19024 0.14191 0.01100 -0.05445 -0.01484 -0.08506 0.22292 0.36550 0.11277 0.13736 0.15614 -0.27198 0.33839 -0.05348 0.29572 -0.16720 0.24839 0.21372 -0.48659 -0.01902 -0.10733 0.03279 -0.11556 -0.17042 -0.02095 0.41054 -0.13737 -0.10235 0.13545 0.25465 0.63881 -1.34383 -0.79888 0.05136 0.29176 0.23352 -0.06227 -0.30677 0.46205 -0.04439 -0.79433 -0.62955 -0.47617 -1.43940 -0.32204 -0.88877 0.37824 -0.47394 0.27145 0.07798 0.47406 -0.08521 -0.25841 0.17707 -0.26044 -0.04283 0.14767 -0.18213 -0.00028 0.00054 0.00401 -0.00957 -0.01833 0.01859 -0.01711 -0.16412 -0.00056 -0.00758 0.00076 -0.00397 -0.00490 -0.00024 0.00453 0.04986 0.00852 -0.02083 -0.00186 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 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 25 H 1S 2S 26 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 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 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|25 H 1S|2S|26 H 1S|2S 0.74102 1.22738 0.97740 1.00706 1.08642 0.83829 1.79980 1.79098 1.80688 0.20977 0.21131 0.20940 0.72904 0.61361 0.81007 0.52719 0.29065 0.84271 1.13224 0.85944 0.94073 0.87781 0.98871 1.22282 1.25993 0.16292 0.40276 0.46873 1.13243 0.85926 0.97150 0.82945 1.28606 1.06254 1.07509 0.42474 0.20881 0.38281 1.15915 0.83122 0.82368 0.70878 0.93906 0.97643 1.19455 0.09510 0.16886 0.48151 1.17427 0.81382 0.75108 0.42780 0.90862 0.90976 0.82411 -0.30295 -0.06423 0.20873 1.17426 0.81371 0.73190 0.77846 0.88939 0.91180 0.84490 0.13733 0.05975 0.29288 1.17431 0.81396 0.75530 0.33209 0.92010 0.90323 0.79278 -0.12074 -0.33347 0.16382 1.17436 0.81387 0.77174 0.29951 0.75633 0.95613 0.85154 -0.07383 0.01594 0.19924 1.17436 0.81401 0.75010 0.56311 0.91681 0.93352 0.77680 0.10353 0.18313 0.25293 1.17429 0.81408 0.74820 0.52901 0.94944 0.91712 0.78691 0.06221 0.09117 0.24744 1.17433 0.81407 0.75281 0.45976 0.94682 0.89559 0.79865 0.11264 0.06714 0.22442 1.17415 0.81430 0.72257 0.72360 0.88756 0.93575 0.93065 0.15587 0.25948 0.23021 1.17435 0.81411 0.75635 0.63001 0.87088 0.93835 0.82898 0.03273 0.19853 0.29835 1.17446 0.81430 0.80096 0.11952 0.82839 0.86831 0.80039 0.08836 0.07322 0.14747 1.17425 0.81444 0.73141 0.70056 0.78046 0.95069 0.95464 0.08807 0.21275 0.20884 0.51820 0.24331 0.50367 0.19583 0.51430 0.22066 0.50962 0.25265 0.51329 0.25445 0.50953 0.25240 0.51228 0.21393 0.49225 0.18449 0.51178 0.25644 0.51261 0.25689 0.50319 0.22781 -1.8853 -1.9533 -0.6802 2.7986 -75.9250 -88.0842 -98.7041 10.3391 3.1040 1.5673 11.6461 -0.5131 -11.1330 10.3391 3.1040 1.5673 -153.4869 2.5635 -5.7690 -2.9512 -2.8983 -7.0661 -24.2594 10.6238 -7.3747 4.4377 -3777.7633 -1166.7282 -163.8313 305.6525 89.5199 189.6992 -68.8846 73.6630 -114.8040 -910.3530 -754.6644 -262.7787 -29.7806 22.5605 64.1603 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 0 210.18819999999994 AuxInfo=1/0/N:12,15,9,10,11,13,7,5,8,6,14,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:26SOO1NC3C3C3C3C3C3C3CC3C3CHHHHHHHHHHH/rB:;;;;s1s5;s6;s2s5;s7;s8s9;s5;s7;s1s11;s2s3s4;s4;s9;s10;s11;s12;s12;s12;s13;s4;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.038933 0.000000 7.005318 2.393380 0.000000 7.206129 2.250601 2.349089 0.000000 2.680044 2.380832 4.368972 4.601095 0.000000 1.818067 3.697427 5.358798 5.946750 1.427728 0.000000 2.884989 4.296651 5.376069 6.489262 2.504076 1.415843 0.000000 4.032737 1.422543 2.972816 3.619434 1.424311 2.445873 2.879471 0.000000 4.137990 3.789086 4.281342 5.780559 2.820159 2.397010 1.412443 2.440255 0.000000 4.612245 2.522482 2.907287 4.380867 2.454262 2.805686 2.490458 1.405704 1.421623 0.000000 2.667056 2.904778 5.235228 4.803864 1.450214 2.401913 3.747228 2.591947 4.259398 3.839977 0.000000 3.283441 5.810974 6.792269 8.002279 3.892409 2.561343 1.515118 4.394585 2.564983 3.885111 4.953092 0.000000 1.808515 4.261334 6.546213 6.173527 2.362931 2.558180 3.962308 3.739004 4.857321 4.796047 1.376868 4.820271 0.000000 6.416220 1.425858 1.253672 1.374799 3.737383 4.951329 5.297767 2.516129 4.469198 3.052921 4.323135 6.794757 5.685367 0.000000 8.660030 3.657730 2.908572 1.464818 6.033081 7.346096 7.778697 4.956524 6.928597 5.507046 6.266429 9.278334 7.633641 2.483986 0.000000 5.039631 4.681621 4.705523 6.500699 3.916077 3.396041 2.163874 3.422936 1.096087 2.168311 5.355074 2.767023 5.912198 5.141070 7.519029 0.000000 5.701476 2.800749 2.209474 4.156552 3.443032 3.895673 3.470242 2.168392 2.187396 1.090058 4.748593 4.751885 5.805354 2.782905 5.052740 2.496101 0.000000 3.721177 2.698935 5.088684 4.181666 2.239503 3.428008 4.705390 2.942092 5.014352 4.325935 1.091048 5.989350 2.179757 4.004225 5.608887 6.101639 5.075961 0.000000 3.199692 6.284860 7.405381 8.491221 4.247444 2.888478 2.177629 4.906260 3.299788 4.535006 5.141217 1.107085 4.829688 7.335002 9.798230 3.541951 5.429960 6.197178 0.000000 4.379472 6.320727 6.934155 8.417313 4.676375 3.472071 2.172730 4.904152 2.674480 4.094925 5.869347 1.102787 5.862622 7.131226 9.599676 2.415560 4.769180 6.862026 1.786679 0.000000 3.207233 6.285511 7.398577 8.490743 4.249600 2.891671 2.177482 4.906042 3.296699 4.532652 5.145356 1.107094 4.835955 7.332202 9.796316 3.536871 5.426390 6.200874 1.779353 1.786846 0.000000 2.514819 5.109625 7.459727 6.835122 3.418886 3.615818 5.001065 4.753593 5.942256 5.866831 2.225970 5.736075 1.088823 6.512185 8.270189 6.990815 6.858409 2.662602 5.652429 6.808632 5.659465 0.000000 6.873266 2.305469 3.220715 1.019936 4.418078 5.830905 6.580354 3.723672 6.076724 4.747080 4.313382 8.089664 5.639365 2.054423 2.169613 6.913552 4.739767 3.524374 8.513453 8.625891 8.515857 6.179772 0.000000 9.167928 4.272875 3.659568 2.131282 6.593017 7.924838 8.409305 5.588941 7.598473 6.190261 6.721389 9.907392 8.063104 3.210916 1.105587 8.202525 5.762867 5.997805 10.486532 10.252288 10.331045 8.636247 2.578548 0.000000 9.170908 4.273342 3.665976 2.130752 6.595406 7.927052 8.410675 5.590275 7.598919 6.190457 6.724601 9.908783 8.066557 3.214031 1.105542 8.202362 5.762134 6.001335 10.334828 10.252257 10.486968 8.640101 2.573999 1.799783 0.000000 8.947053 3.918622 2.442625 2.086988 6.270899 7.477057 7.709706 5.032639 6.700230 5.298644 6.736243 9.168691 8.112818 2.536420 1.101348 7.145998 4.650324 6.220875 9.738792 9.365361 9.735391 8.848745 3.018184 1.792869 1.792945 0.000000 1.1093640 0.2935418 0.2328127 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= 173 173 173 174 174 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6786 NPrTT= 34277 LenC2= 6075 LenP2D= 19996. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 3.93D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 174 174 174 174 174 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1027.77516765638 -1027.73678495819 0.038382698189 -1028.02554566230 -0.288760704105 -1027.94411196886 0.081433693436 -1028.10485480981 -0.160742840953 -1028.14708744411 -0.042232634292 -1028.14809262528 -0.001005181168 -1028.14830721210 -0.000214586822 -1028.14833529350 -0.000028081399 -1028.14833636775 -0.000001074251 -1028.14838743463 -0.000051066879 -1028.14838748194 -0.000000047309 -1028.14838760775 -0.000000125813 -1028.14838777216 -0.000000164412 -1028.14838778665 -0.000000014487 -1028.14838778762 -0.000000000970 -1028.14838778770 -0.000000000087 -1028.14838778772 -0.000000000019 -1028.14838779 18 1.024863762145e+03 -4.514739643881e+03 1.412381851471e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.41721104e-01 -7.68482085e-01 -2.67603729e-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 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.048466196 -0.010533187 -0.001239082 -0.003150717 -0.010014697 -0.002372179 -0.011300281 0.062726915 0.012411742 -0.014068422 0.018733814 -0.005921623 -0.005757844 -0.004357684 -0.001072766 -0.013416428 0.004594517 0.000755475 0.005347000 0.005418595 0.001011742 0.002113361 -0.006852702 -0.002475196 0.001070045 0.001484312 0.000591113 -0.009181068 0.015147022 0.002163029 -0.027405759 0.018830300 0.002844505 0.012038884 0.003989772 0.000780634 0.004349310 -0.009272368 -0.001532031 -0.005467526 -0.067343289 -0.007692002 -0.000672966 -0.002026672 0.008520916 0.002259430 0.002799636 0.000490893 0.003031285 -0.003810890 -0.000911243 -0.003640914 -0.005269086 -0.000964390 0.002995116 -0.001800848 -0.003088528 -0.001683931 0.003480011 0.000546058 0.002879984 -0.002718411 0.002377222 0.002623615 -0.007557203 -0.001231068 0.005942213 -0.001059646 0.001107207 -0.001318856 0.000392165 -0.000824312 -0.000526859 -0.000359230 -0.002846647 0.004475131 -0.004621146 -0.001429471 0.067343289 0.013611242 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1028.16178134617 -1028.16179275691 -0.000011410745 -1028.16179278402 -0.000000027109 -1028.16179278822 -0.000000004194 -1028.16179280484 -0.000000016622 -1028.16179280566 -0.000000000819 -1028.16179280567 -0.000000000015 -1028.16179280567 0.000000000001 -1028.16179281 8 1.024083234168e+03 -4.481509858474e+03 1.396256941827e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.11275 -18.81579 -18.75369 -14.04094 -10.05663 -9.97270 -9.93881 -9.93668 -9.93275 -9.92114 -9.91995 -9.91309 -9.90545 -9.90030 -9.89468 -7.71419 -5.73632 -5.73163 -5.72522 -1.01719 -0.94363 -0.86226 -0.81412 -0.75702 -0.71908 -0.66868 -0.66491 -0.65515 -0.61798 -0.57135 -0.54605 -0.54356 -0.51690 -0.48087 -0.45478 -0.43282 -0.42631 -0.41546 -0.40877 -0.39612 -0.38953 -0.38594 -0.37664 -0.36153 -0.35143 -0.34918 -0.34625 -0.33242 -0.32355 -0.31000 -0.30910 -0.30128 -0.27571 -0.23725 -0.23432 -0.22834 -0.21299 -0.18635 -0.05781 -0.03476 -0.00469 -0.00385 0.01077 0.04109 0.04875 0.06826 0.09887 0.10769 0.10954 0.11209 0.12536 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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 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|25 H 1S|2S|26 H 1S|2S 0.74105 1.22732 0.97820 1.00678 1.08927 0.86063 1.79787 1.79047 1.80707 0.21034 0.21161 0.20965 0.70030 0.60319 0.80805 0.53065 0.33232 0.86194 1.13228 0.85943 0.94103 0.88718 0.97349 1.20424 1.27234 0.17844 0.40560 0.48068 1.13251 0.85920 0.97369 0.85137 1.28343 1.02762 1.07597 0.43901 0.22660 0.40128 1.15909 0.83129 0.82060 0.69297 0.94848 0.98485 1.19396 0.08518 0.18067 0.47768 1.17429 0.81386 0.75124 0.43738 0.90020 0.90846 0.82233 -0.34362 -0.07324 0.20765 1.17438 0.81372 0.72966 0.80720 0.86615 0.88982 0.83367 0.11961 0.07244 0.28752 1.17436 0.81399 0.75419 0.37102 0.91007 0.89579 0.78570 -0.11627 -0.30128 0.17065 1.17442 0.81390 0.76999 0.33106 0.74042 0.94670 0.84887 -0.08108 0.02087 0.20112 1.17439 0.81404 0.75019 0.56957 0.90754 0.92780 0.77472 0.08730 0.17960 0.25614 1.17432 0.81409 0.74956 0.53592 0.94224 0.91149 0.78267 0.07491 0.09511 0.24756 1.17436 0.81410 0.75315 0.47628 0.93497 0.89432 0.79412 0.11280 0.06468 0.22955 1.17418 0.81432 0.72201 0.73060 0.87514 0.93148 0.92827 0.15694 0.25492 0.23011 1.17445 0.81413 0.75502 0.64459 0.84743 0.92258 0.81711 0.03787 0.20374 0.30289 1.17454 0.81435 0.80030 0.13301 0.81141 0.85626 0.79293 0.09748 0.06953 0.15179 1.17424 0.81445 0.73205 0.69909 0.77702 0.96228 0.95266 0.08003 0.21079 0.20353 0.51548 0.25224 0.50551 0.19282 0.51052 0.22943 0.50688 0.25542 0.51112 0.25892 0.50686 0.25523 0.50807 0.23044 0.49021 0.17996 0.51098 0.25734 0.51099 0.25756 0.50447 0.22253 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 S O O N C C C C C C C C C C C H H H H H H H H H H H 0.233308 -0.334698 -0.270684 -0.374773 0.401466 -0.594165 0.541777 0.233724 -0.441287 -0.327867 -0.248327 -0.817962 -0.519791 0.298408 -0.606140 0.232285 0.301664 0.260040 0.237706 0.229960 0.237909 0.261498 0.329827 0.231675 0.231449 0.272998 0.00000 -7.17231269e-01 -8.74684250e-01 -1.61141738e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8230 -2.2232 -0.4096 2.9041 -74.8024 -88.6884 -99.0577 12.0658 1.9282 1.6680 12.7138 -1.1722 -11.5415 12.0658 1.9282 1.6680 -156.9964 1.3676 -3.7928 -1.3617 -7.1428 -3.0895 -26.5579 10.2683 -7.3097 5.5485 -3894.2811 -1188.7069 -167.9819 337.2246 76.8000 208.4774 -73.2270 64.6832 -124.8841 -951.4817 -784.1004 -266.6618 -34.6774 20.6200 72.4619 0 -1028.1617928 7.953E-9 1.129E-5 9.4523848,-0.8715336,-8.5808512,8.9706244,1.4335599,1.240097 C01 [X(C11H11N1O2S1)] -0.7172313 -0.8746842 -0.1611417 @ -0.000024117 0.000009516 0.000003705 0.000010434 -0.000004872 0.000049762 -0.000000137 0.000010672 0.000009712 -0.000010025 -0.000002186 0.000001277 -0.000005614 0.000017697 -0.000010349 0.000025925 -0.000027643 -0.000000098 -0.000009168 0.000013217 0.000002961 -0.000006250 -0.000007225 -0.000033087 0.000005244 -0.000001328 -0.000002025 -0.000006846 -0.000003502 0.000015277 -0.000007523 -0.000009675 0.000006439 0.000001098 -0.000000464 -0.000000433 0.000023222 0.000003952 -0.000006022 0.000004998 -0.000001136 -0.000039957 -0.000000760 0.000001569 0.000005306 0.000000348 0.000001041 0.000000563 0.000001416 0.000003109 -0.000002233 -0.000001746 0.000002695 0.000000879 0.000000798 0.000000709 -0.000002432 0.000000097 0.000001173 0.000000840 0.000001486 -0.000001950 -0.000000901 -0.000004871 -0.000003589 -0.000002162 0.000004343 -0.000001164 0.000005628 0.000000431 -0.000003666 -0.000002719 -0.000003182 0.000006578 -0.000001868 0.000000399 -0.000003530 0.000001937 210.18819999999994 AuxInfo=1/0/N:12,15,9,10,11,13,7,5,8,6,14,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:26SOO1NC3C3C3C3C3C3C3CC3C3CHHHHHHHHHHH/rB:;;;;s1s5;s6;s2s5;s7;s8s9;s5;s7;s1s11;s2s3s4;s4;s9;s10;s11;s12;s12;s12;s13;s4;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000203020 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H11NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.18819999999994 0 1 AuxInfo=1/0/N:12,15,9,10,11,13,7,5,8,6,14,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:26SOO1NC3C3C3C3C3C3C3CC3C3CHHHHHHHHHHH/rB:;;;;s1s5;s6;s2s5;s7;s8s9;s5;s7;s1s11;s2s3s4;s4;s9;s10;s11;s12;s12;s12;s13;s4;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30553.inp" -scrdir="/scratch/" chk=000203020-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 000203020 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 32 16 16 14 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 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 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 (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| 0.000107 0.000032 0.025366 0.004713 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.680559e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1033.0078670336 180 416 180 58 58 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 26 26 26 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 0 210.18819999999994 AuxInfo=1/0/N:12,15,9,10,11,13,7,5,8,6,14,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:26SOO1NC3C3C3C3C3C3C3CC3C3CHHHHHHHHHHH/rB:;;;;s1s5;s6;s2s5;s7;s8s9;s5;s7;s1s11;s2s3s4;s4;s9;s10;s11;s12;s12;s12;s13;s4;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.038934 0.000000 7.005319 2.393380 0.000000 7.206130 2.250601 2.349088 0.000000 2.680045 2.380832 4.368972 4.601095 0.000000 1.818067 3.697428 5.358798 5.946750 1.427729 0.000000 2.884989 4.296651 5.376069 6.489261 2.504076 1.415842 0.000000 4.032737 1.422543 2.972816 3.619434 1.424310 2.445873 2.879470 0.000000 4.137990 3.789087 4.281342 5.780559 2.820159 2.397010 1.412443 2.440255 0.000000 4.612245 2.522483 2.907288 4.380867 2.454262 2.805686 2.490457 1.405704 1.421623 0.000000 2.667056 2.904779 5.235228 4.803864 1.450214 2.401914 3.747228 2.591948 4.259398 3.839978 0.000000 3.283441 5.810974 6.792269 8.002279 3.892408 2.561343 1.515118 4.394584 2.564982 3.885110 4.953091 0.000000 1.808515 4.261335 6.546213 6.173527 2.362932 2.558180 3.962308 3.739004 4.857321 4.796047 1.376868 4.820270 0.000000 6.416220 1.425858 1.253672 1.374799 3.737383 4.951329 5.297767 2.516129 4.469199 3.052922 4.323135 6.794757 5.685367 0.000000 8.660031 3.657729 2.908572 1.464818 6.033081 7.346096 7.778697 4.956525 6.928597 5.507047 6.266430 9.278334 7.633641 2.483986 0.000000 5.039631 4.681621 4.705523 6.500698 3.916076 3.396041 2.163874 3.422935 1.096086 2.168311 5.355074 2.767023 5.912198 5.141069 7.519029 0.000000 5.701476 2.800749 2.209473 4.156551 3.443032 3.895673 3.470242 2.168392 2.187397 1.090058 4.748594 4.751886 5.805354 2.782905 5.052740 2.496101 0.000000 3.721177 2.698935 5.088683 4.181666 2.239503 3.428008 4.705389 2.942092 5.014352 4.325935 1.091048 5.989349 2.179756 4.004225 5.608888 6.101639 5.075960 0.000000 3.199691 6.284860 7.405380 8.491220 4.247444 2.888477 2.177629 4.906259 3.299787 4.535005 5.141216 1.107085 4.829687 7.335002 9.798229 3.541951 5.429960 6.197177 0.000000 4.379473 6.320728 6.934155 8.417313 4.676375 3.472071 2.172731 4.904152 2.674480 4.094924 5.869347 1.102787 5.862622 7.131226 9.599676 2.415560 4.769180 6.862026 1.786679 0.000000 3.207233 6.285511 7.398576 8.490743 4.249600 2.891670 2.177483 4.906041 3.296699 4.532651 5.145356 1.107094 4.835955 7.332202 9.796316 3.536871 5.426390 6.200874 1.779353 1.786846 0.000000 2.514819 5.109625 7.459727 6.835123 3.418886 3.615818 5.001064 4.753592 5.942256 5.866830 2.225969 5.736074 1.088823 6.512185 8.270189 6.990815 6.858409 2.662602 5.652428 6.808632 5.659464 0.000000 6.873267 2.305469 3.220715 1.019936 4.418078 5.830905 6.580353 3.723672 6.076725 4.747081 4.313383 8.089664 5.639366 2.054422 2.169613 6.913552 4.739767 3.524374 8.513452 8.625891 8.515857 6.179772 0.000000 9.167929 4.272875 3.659568 2.131282 6.593018 7.924839 8.409305 5.588942 7.598473 6.190261 6.721390 9.907392 8.063105 3.210916 1.105588 8.202524 5.762867 5.997806 10.486532 10.252288 10.331045 8.636248 2.578548 0.000000 9.170909 4.273341 3.665976 2.130752 6.595406 7.927053 8.410675 5.590276 7.598919 6.190458 6.724601 9.908783 8.066558 3.214030 1.105541 8.202362 5.762133 6.001335 10.334827 10.252257 10.486968 8.640101 2.573998 1.799782 0.000000 8.947054 3.918621 2.442625 2.086987 6.270899 7.477057 7.709705 5.032639 6.700230 5.298644 6.736243 9.168691 8.112818 2.536420 1.101348 7.145998 4.650323 6.220875 9.738791 9.365360 9.735391 8.848745 3.018184 1.792870 1.792946 0.000000 C11H11NO2S 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 0 210.18819999999994 AuxInfo=1/0/N:12,15,9,10,11,13,7,5,8,6,14,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:26SOO1NC3C3C3C3C3C3C3CC3C3CHHHHHHHHHHH/rB:;;;;s1s5;s6;s2s5;s7;s8s9;s5;s7;s1s11;s2s3s4;s4;s9;s10;s11;s12;s12;s12;s13;s4;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1093640 0.2935418 0.2328126 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= 6786 NPrTT= 34277 LenC2= 6075 LenP2D= 19996. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 3.93D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 174 174 174 174 174 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1027.79195105681 -1027.68101957510 0.110931481714 -1028.00415653962 -0.323136964523 -1027.93998700795 0.064169531672 -1028.12600009443 -0.186013086486 -1028.15890969980 -0.032909605363 -1028.16136384836 -0.002454148560 -1028.16170285847 -0.000339010115 -1028.16173632426 -0.000033465792 -1028.16173790102 -0.000001576755 -1028.16179159209 -0.000053691070 -1028.16179163545 -0.000000043358 -1028.16179170997 -0.000000074520 -1028.16179189355 -0.000000183580 -1028.16179190443 -0.000000010886 -1028.16179190489 -0.000000000455 -1028.16179190495 -0.000000000061 -1028.16179190497 -0.000000000025 -1028.16179190 18 1.024083221715e+03 -4.481509704202e+03 1.396256823548e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773233. IVT= 118258 IEndB= 118258 NGot= 939524096 MDV= 806715644 LenX= 806715644 LenY= 806682803 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= 16290 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662826. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.74D-15 1.23D-09 XBig12= 4.49D+02 1.48D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.74D-15 1.23D-09 XBig12= 1.79D+02 3.84D+00. 78 vectors produced by pass 2 Test12= 8.74D-15 1.23D-09 XBig12= 1.07D+00 9.56D-02. 78 vectors produced by pass 3 Test12= 8.74D-15 1.23D-09 XBig12= 7.92D-04 3.77D-03. 58 vectors produced by pass 4 Test12= 8.74D-15 1.23D-09 XBig12= 1.00D-07 3.47D-05. 16 vectors produced by pass 5 Test12= 8.74D-15 1.23D-09 XBig12= 5.39D-12 3.12D-07. 2 vectors produced by pass 6 Test12= 8.74D-15 1.23D-09 XBig12= 1.35D-15 7.12D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 388 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.031 -0.305 173.521 0.053 0.016 67.456 386.925 -21.062 379.245 0.154 0.152 101.742 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1202.100S Tue Nov 7 01:40:24 2017 -88.11276 -18.81579 -18.75369 -14.04095 -10.05663 -9.97271 -9.93881 -9.93668 -9.93275 -9.92113 -9.91994 -9.91308 -9.90546 -9.90030 -9.89468 -7.71419 -5.73633 -5.73163 -5.72523 -1.01719 -0.94363 -0.86226 -0.81412 -0.75702 -0.71908 -0.66868 -0.66491 -0.65515 -0.61798 -0.57135 -0.54605 -0.54357 -0.51690 -0.48087 -0.45477 -0.43282 -0.42632 -0.41546 -0.40877 -0.39612 -0.38953 -0.38594 -0.37664 -0.36153 -0.35143 -0.34918 -0.34625 -0.33242 -0.32355 -0.31000 -0.30910 -0.30129 -0.27571 -0.23725 -0.23432 -0.22834 -0.21299 -0.18635 -0.05780 -0.03476 -0.00469 -0.00384 0.01077 0.04108 0.04874 0.06826 0.09887 0.10769 0.10954 0.11209 0.12536 0.13453 0.13874 0.14902 0.15340 0.16023 0.16607 0.16659 0.18015 0.18758 0.21714 0.22104 0.22677 0.23803 0.24254 0.24860 0.25115 0.26979 0.27018 0.27510 0.29421 0.29939 0.30475 0.31191 0.31945 0.33097 0.33517 0.34689 0.35270 0.35986 0.36543 0.37529 0.38084 0.39500 0.40252 0.40631 0.42997 0.43867 0.44358 0.45184 0.46043 0.47141 0.47332 0.48965 0.51530 0.52875 0.55732 0.55843 0.56845 0.58401 0.58939 0.60997 0.61065 0.62979 0.65643 0.67744 0.70936 0.72258 0.74068 0.75284 0.80222 0.81321 0.81562 0.83868 0.85937 0.89107 0.89342 0.91685 0.93322 0.95043 0.96883 0.99858 1.01563 1.04961 1.05121 1.06623 1.07805 1.08281 1.10529 1.12817 1.14071 1.17327 1.19735 1.26278 1.28231 1.32962 1.35017 1.36978 1.43759 1.68838 1.72006 5.09599 5.13683 5.24802 7.48186 22.27554 22.36382 22.48340 22.53485 22.56810 22.58581 22.63673 22.66582 22.69957 22.73059 22.80991 31.46039 41.51973 41.52741 191.74878 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 S O O N C C C C C C C C C C C H H H H H H H H H H H 0.233318 -0.334696 -0.270717 -0.374728 0.401478 -0.594076 0.541772 0.233823 -0.441422 -0.327927 -0.248442 -0.818029 -0.519773 0.298443 -0.606147 0.232331 0.301682 0.260088 0.237714 0.229969 0.237915 0.261505 0.329800 0.231676 0.231445 0.272996 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 S O O N C C C C C C C C C C C 0.233318 -0.334696 -0.270717 -0.044929 0.401478 -0.594076 0.541772 0.233823 -0.209091 -0.026246 0.011646 -0.112430 -0.258268 0.298443 0.129970 0.00000 -6.01794704e-01 -9.71270964e-01 -9.83495590e-03 2.16030870e+02 -3.04962385e-01 1.73521194e+02 5.27709833e-02 1.61830259e-02 6.74560507e+01 -9.8228 0.0014 0.0019 0.0024 0.9296 3.5997 15.7447 39.2932 96.9766 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 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 15.6566 39.2909 96.9755 99.8939 103.0863 134.2039 144.5127 177.2311 202.1931 204.9717 235.7051 270.3740 341.6454 354.7415 416.1386 451.2293 489.0861 521.1703 555.0851 580.0451 589.8641 598.8800 655.0202 683.3963 691.4753 701.9410 720.1047 755.3711 785.3492 836.0705 845.2961 901.1044 921.5735 956.8615 959.5647 1042.2142 1045.6714 1077.2815 1093.9292 1123.9292 1126.6798 1146.9128 1176.8969 1191.3184 1228.4660 1257.6381 1317.2995 1374.3587 1395.7158 1403.3371 1431.0731 1453.6813 1465.7915 1466.6961 1477.8118 1483.6382 1513.2416 1523.0998 1584.0417 1599.3356 1692.2161 2971.0062 2981.6168 3045.1785 3059.9766 3088.6278 3114.7536 3135.9953 3193.3847 3207.6676 3235.6545 3580.0353 5.8995 4.5902 1.0971 4.4097 1.0952 2.9238 4.9078 4.6417 5.0629 4.8577 3.6714 6.2272 5.1066 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