Gaussian 09 GINC-KIMIK2032 CBGUSER 000227096 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 241.15270319999985 0 1 AuxInfo=1/0/N:16,13,11,14,10,9,15,12,2,8,6,7,4,5,3,1/E:(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:24SFOO1O1O1O1NC3C3C3C3CC3C3CHHHHHHHH/rB:;s1;s1;s1;;;s6s7;s1;s9;s9;s8s10;s3;s11;s2s12s14;s13;s10;s11;s13;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24107.inp" -scrdir="/scratch/" chk=000227096.chk nprocshared=4 mem=7500MB #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 000227096 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 19 16 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 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 1 1 1 1 2 3 6 7 8 9 9 10 10 11 11 12 13 13 13 14 14 16 16 16 3 4 5 9 15 13 8 8 12 10 11 12 17 14 18 15 16 19 20 15 21 22 23 24 1.6396 1.4553 1.4564 1.746 1.3407 1.4194 1.2547 1.2548 1.4201 1.3948 1.3948 1.3949 1.0871 1.3949 1.0864 1.3948 1.5138 1.0949 1.0949 1.3948 1.086 1.0935 1.0951 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 1 6 6 7 1 1 10 9 9 12 9 9 14 8 8 10 3 3 3 16 16 19 11 11 15 2 2 12 13 13 13 22 22 23 1 1 1 1 1 1 3 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 4 5 9 5 9 9 13 7 12 12 10 11 11 12 17 17 14 18 18 10 15 15 16 19 20 19 20 20 15 21 21 12 14 14 22 23 24 23 24 24 108.5233 107.3456 104.8045 120.7078 106.6751 107.7119 119.5163 122.0325 118.9834 118.984 120.0325 119.9711 119.9964 120.0038 119.234 120.7602 120.0055 121.3489 118.6437 119.8511 120.1509 119.9979 109.009 109.4345 109.4815 110.0363 110.0083 108.8573 119.9938 120.0281 119.9781 120.6385 119.3589 120.0026 110.9472 110.6072 110.6143 108.8332 108.8389 106.8864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 9 3 3 4 4 5 5 1 1 1 6 6 7 7 1 1 11 11 1 1 10 10 9 9 17 17 9 9 18 18 8 8 10 10 3 3 3 19 19 19 20 20 20 11 11 21 21 1 1 1 1 1 1 1 1 1 3 3 3 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 3 3 3 9 9 9 9 9 9 13 13 13 12 12 12 12 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 15 15 15 15 13 13 13 10 11 10 11 10 11 16 19 20 10 15 10 15 12 17 12 17 14 18 14 18 8 15 8 15 15 21 15 21 2 14 2 14 22 23 24 22 23 24 22 23 24 2 12 2 12 66.3198 -65.6598 179.9959 89.9981 -89.9934 -155.0288 24.9796 -24.0889 155.9195 -179.9979 -59.6118 59.6217 -0.0037 -179.932 179.977 0.0487 -179.9915 -0.5053 0.0 179.4862 -179.9964 0.5021 0.012 -179.4895 -179.9339 -0.0055 0.5878 -179.4837 -0.0186 -179.8961 179.4963 -0.3812 -0.0476 179.9271 -179.9758 -0.0011 179.9932 -59.1276 59.102 59.978 -179.1427 -60.9131 -59.9511 60.9281 179.1577 179.9882 0.0131 -0.1342 179.8907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 144 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= 6786 NPrTT= 34812 LenC2= 5953 LenP2D= 19444. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.55D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00069 0.00334 0.00677 0.01010 0.01740 0.01945 0.02136 0.02147 0.02161 0.02163 0.02170 0.02415 0.03339 0.05330 0.05685 0.05801 0.05882 0.09088 0.10205 0.10768 0.11060 0.11897 0.13018 0.13347 0.15214 0.15776 0.15937 0.15956 0.16023 0.16084 0.16309 0.17704 0.19976 0.22466 0.22820 0.24291 0.24553 0.24807 0.24974 0.25381 0.28557 0.30926 0.31588 0.34055 0.34233 0.34253 0.34445 0.34669 0.34890 0.35268 0.35445 0.35521 0.38102 0.41971 0.43092 0.45658 0.46362 0.46659 0.49236 0.53694 0.56762 0.62327 0.73899 0.81622 0.92926 RFO step: Lambda=-7.97755400D-09. 1 2 0.00060022 0.00000029 0.00000024 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.51231 3.06015 3.06064 3.54655 2.62076 2.82223 2.43913 2.42887 2.81138 2.63946 2.65697 2.66927 2.06836 2.66039 2.06784 2.68199 2.89216 2.09025 2.09065 2.66173 2.06590 2.08955 2.08391 2.08400 1.92086 1.90155 1.66144 2.11189 1.89614 1.91861 1.97766 2.17831 2.03836 2.06639 2.06398 2.05785 2.16122 2.05766 2.13684 2.08857 2.05793 2.10268 2.12250 2.05089 2.14757 2.08472 1.82825 1.90858 1.90784 1.94980 1.94942 1.91749 2.08907 2.12104 2.07306 2.12488 2.04257 2.11562 1.90589 1.93547 1.93644 1.89391 1.89328 1.89789 1.34482 -1.00856 -2.98332 1.51892 -1.63934 -2.78838 0.33655 -0.44147 2.68346 3.04710 -1.14400 0.95583 -0.25582 2.88347 2.87013 -0.27376 3.11415 -0.01063 -0.00971 -3.13449 -3.12605 0.00226 -0.00213 3.12618 -3.12475 0.01905 0.00051 -3.13887 0.00439 -3.13078 -3.12376 0.02425 -0.03252 3.12658 3.10673 -0.01736 3.13730 -1.05975 1.05136 1.07298 -3.12408 -1.01296 -1.08264 1.00349 3.11460 -3.11957 0.00531 0.01577 3.14065 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00012 0.00006 0.00004 0.00003 0.00001 0.00002 -0.00002 -0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00004 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00007 -0.00001 -0.00002 -0.00004 0.00003 -0.00002 -0.00004 0.00006 -0.00006 -0.00001 -0.00002 -0.00001 0.00004 -0.00005 0.00003 0.00002 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00004 0.00003 -0.00002 0.00001 0.00001 -0.00004 0.00003 0.00001 -0.00001 0.00001 0.00002 0.00003 -0.00004 -0.00001 -0.00020 -0.00020 -0.00017 -0.00026 -0.00033 -0.00019 -0.00026 -0.00023 -0.00030 -0.00057 -0.00057 -0.00053 -0.00050 -0.00049 -0.00050 -0.00049 -0.00005 -0.00002 0.00003 0.00006 0.00004 0.00008 -0.00003 0.00000 0.00004 0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00005 -0.00002 0.00009 -0.00009 0.00010 -0.00008 -0.00018 -0.00014 -0.00013 -0.00016 -0.00013 -0.00012 -0.00018 -0.00015 -0.00014 -0.00010 0.00007 -0.00013 0.00004 -0.00010 0.00000 -0.00003 -0.00003 0.00002 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00005 -0.00004 -0.00003 0.00006 -0.00005 0.00010 -0.00002 0.00002 0.00000 -0.00003 0.00005 -0.00002 0.00000 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00000 0.00004 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00054 -0.00054 -0.00049 0.00007 0.00007 0.00008 0.00008 0.00005 0.00004 0.00007 0.00010 0.00005 -0.00010 -0.00011 -0.00009 -0.00010 -0.00003 0.00000 -0.00002 0.00000 0.00002 0.00004 0.00002 0.00004 0.00000 0.00000 -0.00003 -0.00002 0.00001 -0.00003 -0.00002 -0.00005 0.00009 0.00003 0.00008 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00002 0.00000 0.00002 0.00002 -0.00008 -0.00003 -0.00005 0.00001 0.00002 0.00006 0.00001 0.00000 0.00003 0.00004 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00005 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00007 0.00004 -0.00006 -0.00007 0.00009 -0.00007 0.00006 0.00005 -0.00004 -0.00001 -0.00005 0.00004 0.00001 -0.00005 0.00001 0.00004 0.00002 -0.00001 -0.00001 -0.00003 -0.00001 0.00004 0.00002 -0.00005 0.00001 0.00004 -0.00003 0.00001 -0.00004 0.00001 0.00002 -0.00005 0.00004 0.00002 -0.00001 0.00001 0.00002 0.00004 -0.00005 -0.00001 -0.00075 -0.00075 -0.00066 -0.00018 -0.00026 -0.00011 -0.00018 -0.00019 -0.00026 -0.00050 -0.00047 -0.00048 -0.00060 -0.00060 -0.00059 -0.00059 -0.00008 -0.00002 0.00000 0.00006 0.00006 0.00012 -0.00002 0.00005 0.00003 0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00007 -0.00007 0.00018 -0.00006 0.00018 -0.00005 -0.00019 -0.00013 -0.00013 -0.00015 -0.00010 -0.00009 -0.00018 -0.00013 -0.00012 -0.00018 0.00004 -0.00017 0.00005 3.51233 3.06021 3.06065 3.54655 2.62080 2.82227 2.43912 2.42887 2.81136 2.63946 2.65697 2.66928 2.06836 2.66039 2.06784 2.68194 2.89214 2.09023 2.09066 2.66173 2.06590 2.08955 2.08390 2.08402 1.92094 1.90159 1.66138 2.11182 1.89623 1.91854 1.97772 2.17836 2.03833 2.06638 2.06393 2.05789 2.16124 2.05761 2.13685 2.08861 2.05795 2.10267 2.12249 2.05086 2.14757 2.08475 1.82827 1.90853 1.90785 1.94984 1.94939 1.91750 2.08903 2.12105 2.07308 2.12482 2.04261 2.11563 1.90588 1.93548 1.93646 1.89395 1.89322 1.89788 1.34408 -1.00931 -2.98398 1.51874 -1.63959 -2.78848 0.33637 -0.44165 2.68320 3.04660 -1.14446 0.95535 -0.25643 2.88287 2.86955 -0.27434 3.11408 -0.01065 -0.00971 -3.13443 -3.12599 0.00238 -0.00215 3.12622 -3.12472 0.01909 0.00049 -3.13889 0.00438 -3.13080 -3.12383 0.02418 -0.03235 3.12652 3.10691 -0.01741 3.13712 -1.05989 1.05123 1.07283 -3.12418 -1.01305 -1.08282 1.00336 3.11448 -3.11976 0.00535 0.01560 3.14070 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000006 0.002249 0.000600 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.411383e-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 1 1 1 1 2 3 6 7 8 9 9 10 10 11 11 12 13 13 13 14 14 16 16 16 3 4 5 9 15 13 8 8 12 10 11 12 17 14 18 15 16 19 20 15 21 22 23 24 1.8586 1.6194 1.6196 1.8768 1.3868 1.4935 1.2907 1.2853 1.4877 1.3967 1.406 1.4125 1.0945 1.4078 1.0943 1.4192 1.5305 1.1061 1.1063 1.4085 1.0932 1.1057 1.1028 1.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 1 6 6 7 1 1 10 9 9 12 9 9 14 8 8 10 3 3 3 16 16 19 11 11 15 2 2 12 13 13 13 22 22 23 1 1 1 1 1 1 3 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 4 5 9 5 9 9 13 7 12 12 10 11 11 12 17 17 14 18 18 10 15 15 16 19 20 19 20 20 15 21 21 12 14 14 22 23 24 23 24 24 110.0574 108.9506 95.1933 121.0023 108.6408 109.9281 113.3118 124.8082 116.7896 118.3955 118.2574 117.9062 123.8289 117.8951 122.4318 119.6662 117.9107 120.4744 121.6103 117.5074 123.0469 119.4456 104.7513 109.3537 109.3112 111.7153 111.6933 109.8642 119.6949 121.5265 118.7775 121.7464 117.0304 121.216 109.1997 110.8942 110.9498 108.513 108.4768 108.7412 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 9 3 3 4 4 5 5 1 1 1 6 6 7 7 1 1 11 11 1 1 10 10 9 9 17 17 9 9 18 18 8 8 10 10 3 3 3 19 19 19 20 20 20 11 11 21 1 1 1 1 1 1 1 1 1 3 3 3 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 3 3 3 9 9 9 9 9 9 13 13 13 12 12 12 12 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 15 15 15 13 13 13 10 11 10 11 10 11 16 19 20 10 15 10 15 12 17 12 17 14 18 14 18 8 15 8 15 15 21 15 21 2 14 2 14 22 23 24 22 23 24 22 23 24 2 12 2 77.0526 -57.7864 -170.9319 87.028 -93.927 -159.7622 19.2829 -25.2941 153.7509 174.5858 -65.5461 54.765 -14.6577 165.2106 164.4466 -15.6851 178.4277 -0.6091 -0.5564 -179.5932 -179.1096 0.1293 -0.1222 179.1167 -179.0351 1.0917 0.0293 -179.8439 0.2515 -179.3807 -178.9783 1.3895 -1.8633 179.1397 178.0025 -0.9945 179.7543 -60.7195 60.2384 61.4774 -178.9963 -58.0384 -62.0308 57.4955 178.4534 -178.7385 0.304 0.9038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 241.15270319999985 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74093 1.22754 0.97501 1.00606 1.17571 0.32135 1.79980 1.80083 1.79781 0.20832 0.20693 0.20863 0.74723 0.76497 0.72024 0.50393 0.24624 0.41921 1.13098 0.86126 1.03162 0.90775 1.14079 1.43066 1.35801 0.31763 0.46266 0.46861 1.13233 0.85937 0.93364 0.94523 1.05291 1.31361 1.09002 0.26873 0.47220 0.37955 1.13255 0.85903 0.96016 1.01444 1.20164 1.01157 1.18962 0.43384 0.30603 0.41785 1.13256 0.85902 0.96067 1.01602 1.23582 1.03593 1.12896 0.46236 0.32049 0.37261 1.13269 0.85886 0.98732 0.92224 1.32501 0.95216 1.03908 0.41309 0.20775 0.34580 1.13270 0.85883 0.98991 0.92420 0.92776 1.35960 1.02428 0.19423 0.41286 0.34083 1.15951 0.83051 0.89631 0.58419 0.99199 0.99530 0.98920 0.11396 0.13464 0.28108 1.17420 0.81389 0.74789 0.54944 0.86343 0.94555 0.87085 -0.08716 0.02021 0.21595 1.17435 0.81393 0.75628 0.57861 0.89977 0.98216 0.74535 0.00920 0.20216 0.15760 1.17439 0.81399 0.76098 0.54037 0.93904 0.93996 0.73557 0.04657 0.07212 0.15150 1.17421 0.81396 0.76621 0.29127 0.89619 0.86348 0.88808 -0.09363 -0.07150 0.19646 1.17433 0.81428 0.75001 0.57816 0.69063 0.97641 0.95473 0.01351 0.16221 0.09201 1.17430 0.81411 0.75342 0.53958 0.90805 0.94441 0.79956 0.00044 0.14203 0.22910 1.17443 0.81388 0.78893 0.25259 0.75119 0.96373 0.81276 0.03178 0.02963 0.14995 1.17419 0.81435 0.72818 0.66971 0.92984 0.94004 0.86564 0.20317 0.22100 0.11386 0.49993 0.16072 0.50918 0.19529 0.51821 0.24848 0.51778 0.24544 0.50935 0.20811 0.50996 0.26705 0.51157 0.25288 0.51186 0.25582 3.0646 3.2364 -3.0229 5.3856 -105.7340 -100.7079 -103.9396 -13.1571 -11.4753 0.0600 -2.2735 2.7526 -0.4791 -13.1571 -11.4753 0.0600 64.9248 39.0690 -23.8731 -24.6076 -0.5353 -28.0977 -44.3522 -1.7173 -20.6541 -0.2385 -4301.9931 -930.0400 -565.5957 -170.1377 -160.4711 -68.4554 -22.6588 -20.8774 -3.9456 -958.7993 -828.8653 -263.3015 1.4505 -11.7239 4.8025 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 241.15270319999985 AuxInfo=1/0/N:16,13,11,14,10,9,15,12,2,8,6,7,4,5,3,1/E:(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:24SFOO1O1O1O1NC3C3C3C3CC3C3CHHHHHHHH/rB:;s1;s1;s1;;;s6s7;s1;s9;s9;s8s10;s3;s11;s2s12s14;s13;s10;s11;s13;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.026148 0.000000 1.858633 6.476424 0.000000 1.619361 6.700585 2.853303 0.000000 1.619619 6.765503 2.834233 2.819098 0.000000 5.323721 4.219364 5.613980 6.752337 5.079267 0.000000 6.433162 2.677115 6.911481 7.555048 6.552275 2.282978 0.000000 5.292908 2.961279 5.723035 6.533805 5.358040 1.290732 1.285302 0.000000 1.876753 4.149700 2.758295 2.843829 2.866606 4.132882 4.776497 3.755262 0.000000 2.820489 3.726673 3.468068 4.092350 3.161184 2.740914 3.625905 2.479850 1.396743 0.000000 2.822949 3.678218 3.548445 3.101014 4.096876 5.023200 5.086982 4.328562 1.406006 2.472717 0.000000 4.134815 2.451301 4.666098 5.223907 4.546763 2.368599 2.384111 1.487717 2.406696 1.412519 2.841502 0.000000 2.807474 7.958840 1.493462 3.505751 3.292723 6.711883 8.235635 7.002959 4.159239 4.794014 4.974271 6.059972 0.000000 4.133743 2.383864 4.717557 4.491348 5.237539 4.824041 4.290611 3.843817 2.410787 2.843821 1.407817 2.463795 6.194581 0.000000 4.640379 1.386849 5.168489 5.372081 5.410534 3.671302 2.890885 2.555467 2.763789 2.445506 2.435267 1.419248 6.648548 1.408526 0.000000 4.122067 8.444043 2.395148 4.862271 4.641448 7.160123 8.713617 7.510533 5.099739 5.577025 5.815824 6.681979 1.530466 6.871006 7.242842 0.000000 2.963420 4.618480 3.529083 4.447226 2.759225 2.394672 3.922857 2.666950 2.188294 1.094528 3.468274 2.173388 4.630306 3.938329 3.437395 5.412878 0.000000 2.928077 4.570765 3.637501 2.632493 4.393571 6.084507 6.165091 5.421838 2.175956 3.453048 1.094253 3.935273 4.922782 2.189571 3.438499 5.815095 4.359138 0.000000 3.043800 8.491204 2.132795 3.198573 3.686939 7.598032 8.991548 7.786854 4.585849 5.448736 5.207424 6.720317 1.106113 6.519037 7.164888 2.195111 5.398811 4.925045 0.000000 2.946271 8.306966 2.132413 3.843467 2.839446 6.535009 8.259230 6.988334 4.424579 4.852465 5.456735 6.195315 1.106327 6.670491 6.974913 2.194999 4.456156 5.522098 1.810819 0.000000 5.010618 2.580075 5.537975 5.108087 6.215989 5.783491 4.947392 4.712669 3.418257 3.936572 2.187835 3.442139 6.988802 1.093226 2.159091 7.610291 5.031008 2.553099 7.214789 7.556637 0.000000 4.953240 9.542303 3.371241 5.576804 5.293449 8.078490 9.733571 8.511979 6.110251 6.581984 6.851445 7.729647 2.162882 7.948838 8.330798 1.105743 6.331429 6.791381 2.535170 2.538558 8.682337 0.000000 4.373180 8.116492 2.645813 5.402371 4.725699 6.485959 8.141637 6.945714 5.073119 5.278541 5.904534 6.295385 2.182255 6.815908 6.978672 1.102758 5.009398 6.099497 3.110852 2.534046 7.618450 1.792509 0.000000 4.436722 8.296037 2.642549 4.967683 5.272768 7.540841 8.870374 7.735209 5.208252 5.821174 5.671790 6.801761 2.182993 6.662867 7.160087 1.102807 5.851808 5.565451 2.538488 3.111319 7.276366 1.792141 1.792688 0.000000 0.7712788 0.2465432 0.2237462 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= 178 178 179 179 179 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 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 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= 6786 NPrTT= 34812 LenC2= 5916 LenP2D= 19114. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 5.25D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 179 179 179 179 179 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1236.33092623936 -1236.44418774001 -0.113261500655 -1233.27578204814 3.168405691868 -1236.65336897969 -3.377586931543 -1236.55344852496 0.099920454731 -1236.88325154954 -0.329803024581 -1236.94848424440 -0.065232694860 -1237.00773417003 -0.059249925628 -1237.01949910879 -0.011764938763 -1237.02102586768 -0.001526758894 -1237.02128995574 -0.000264088057 -1237.02134254694 -0.000052591204 -1237.02134764479 -0.000005097850 -1237.02124811795 0.000099526846 -1237.02124708767 0.000001030280 -1237.02124819900 -0.000001111337 -1237.02124820230 -0.000000003292 -1237.02124850281 -0.000000300509 -1237.02124851377 -0.000000010961 -1237.02124851423 -0.000000000466 -1237.02124851428 -0.000000000050 -1237.02124851428 0.000000000004 -1237.02124851430 -0.000000000020 -1237.02124851 23 1.234621336140e+03 -5.473563335872e+03 1.721781452892e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 983040000 MDV= 838068917 LenX= 838068917 LenY= 838034620 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.20571735e+00 1.27329496e+00 -1.18931736e+00 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 9 8 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.048999352 -0.000252861 -0.055158026 -0.027597389 0.018968991 -0.010684790 -0.011913247 -0.007712688 -0.081058585 0.068476396 0.145987073 0.057067121 -0.000036664 -0.136466727 0.099225395 0.023971017 -0.043446291 0.014812555 -0.044094044 0.010530097 -0.012790267 -0.005548508 -0.009094775 0.000737500 -0.044340010 0.002621105 -0.023834864 0.012551579 -0.008128673 0.001874199 0.003051078 0.012063211 -0.004570203 0.015846073 0.010111265 0.003570974 0.036903214 -0.008352676 0.005811399 -0.000530363 0.008028959 -0.000372821 0.019409493 0.005696359 0.003163162 -0.009057189 0.001126749 -0.007065966 -0.002400285 -0.006325295 0.001835144 0.005770521 0.002309590 0.001866726 0.004935508 0.006058898 0.004157554 0.001674164 -0.005968595 0.006130731 -0.003252032 0.003988556 -0.001534491 0.006239535 -0.001293298 0.001786542 -0.001870616 -0.005670977 -0.001577537 0.000811124 0.005222006 -0.003391454 0.145987073 0.033743421 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1237.10369230854 -1237.10371138838 -0.000019079838 -1237.10371027064 0.000001117738 -1237.10371148169 -0.000001211049 -1237.10371147171 0.000000009976 -1237.10371149809 -0.000000026379 -1237.10371150269 -0.000000004604 -1237.10371150284 -0.000000000145 -1237.10371150286 -0.000000000025 -1237.10371150287 -0.000000000005 -1237.10371150 10 1.232427503198e+03 -5.375080387989e+03 1.674477802584e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 983040000 MDV= 838068917 LenX= 838068917 LenY= 838034620 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.334911 -24.328076 -18.827170 -18.825803 -18.822224 -18.802400 -18.801933 -14.241274 -10.062605 -10.023324 -10.004556 -9.988026 -9.986461 -9.978968 -9.971171 -9.910906 -7.925691 -5.945321 -5.944116 -5.942960 -1.164002 -1.137909 -1.018768 -0.982948 -0.935545 -0.917229 -0.868102 -0.789672 -0.763980 -0.710780 -0.689252 -0.664968 -0.620883 -0.581910 -0.566712 -0.539612 -0.513747 -0.511179 -0.497496 -0.494725 -0.481162 -0.461569 -0.456293 -0.445562 -0.444005 -0.428493 -0.425329 -0.404943 -0.388886 -0.382629 -0.369769 -0.366890 -0.343885 -0.340998 -0.305380 -0.293912 -0.291334 -0.287543 -0.281968 -0.280638 -0.276738 -0.275476 -0.261220 -0.256689 -0.165234 -0.139395 -0.114504 -0.093451 -0.061163 -0.030052 -0.014348 -0.005786 0.040747 0.053327 0.061653 0.087362 0.093733 0.096579 0.104742 0.127413 0.131724 0.152025 0.153099 0.155952 0.169790 0.177501 0.178240 0.195669 0.204414 0.217574 0.244002 0.249238 0.261028 0.267771 0.272859 0.277010 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17.476921 3.616833 2.537711 2.573035 2.820375 2.681237 2.867484 1.637045 1.877261 1.874668 1.781873 1.994191 2.327820 1.688067 2.129845 1.866651 2.101869 1.810642 2.184293 1.859657 1.835646 2.196045 2.411638 1.409763 2.169684 1.385872 1.983370 2.123185 1.868175 1.505583 1.681787 1.640436 2.633274 1.239937 1.606367 1.333589 1.998886 2.270393 2.233202 2.295256 2.202466 2.281603 2.328744 2.609174 2.365375 2.466614 3.272867 2.150478 1.927836 2.861674 2.900630 2.840105 2.964339 2.066280 2.031621 3.548934 1.518350 1.114255 1.206341 1.609731 2.187490 1.804268 1.031367 1.203913 2.182139 1.945637 1.237036 1.289829 1.986091 1.794282 1.297054 1.390830 1.434420 1.497746 1.391305 1.392196 1.699819 1.443435 1.458001 1.856982 2.117376 2.226288 2.539816 1.754587 1.980180 1.790917 1.871700 2.022802 1.927353 2.710779 2.080804 1.718798 2.268853 2.114109 2.585901 2.342885 2.606991 2.858991 2.651490 3.013941 2.315500 2.294386 2.167970 2.579049 2.563244 2.631070 2.569967 2.575181 2.509472 2.498916 2.565724 2.618651 2.638446 2.591767 2.401921 2.753086 2.551185 2.790457 2.882606 2.807975 3.160113 2.918615 3.017032 2.873858 2.991493 2.932102 3.071698 3.058310 2.852876 2.579146 2.965592 2.880772 2.683383 3.319373 2.680081 2.779187 2.710682 3.895987 3.186854 4.716003 4.788792 4.914535 5.010645 5.364479 6.404945 13.839470 13.878573 13.816473 29.737989 57.407174 57.407208 57.404917 57.407196 57.395776 57.381846 57.397436 57.385741 80.066728 105.855197 105.854930 105.851747 105.849182 105.838869 135.434435 495.342650 1.232427503198D+03 PT5210.300S Mon Jan 8 08:32:30 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 F O O O O O N C C C C C C C C H H H H H H H H 1.129254 -0.109971 -0.447580 -0.526739 -0.524447 -0.184004 -0.165200 0.023312 -0.114245 -0.319411 -0.174486 0.275268 -0.206287 -0.304995 0.231134 -0.659985 0.339351 0.295535 0.233308 0.236771 0.282538 0.222999 0.235552 0.232327 0.00000 -18.80240 -18.80193 -14.24127 -10.06261 -10.02332 -10.00456 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162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.33491 -24.32808 -18.82717 -18.82580 -18.82222 -18.80240 -18.80193 -14.24127 -10.06261 -10.02332 -10.00456 -9.98803 -9.98646 -9.97897 -9.97117 -9.91091 -7.92569 -5.94532 -5.94412 -5.94296 -1.16400 -1.13791 -1.01877 -0.98295 -0.93555 -0.91723 -0.86810 -0.78967 -0.76398 -0.71078 -0.68925 -0.66497 -0.62088 -0.58191 -0.56671 -0.53961 -0.51375 -0.51118 -0.49750 -0.49473 -0.48116 -0.46157 -0.45629 -0.44556 -0.44400 -0.42849 -0.42533 -0.40494 -0.38889 -0.38263 -0.36977 -0.36689 -0.34389 -0.34100 -0.30538 -0.29391 -0.29133 -0.28754 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74108 1.22731 0.97837 1.00445 1.16231 0.54609 1.79752 1.79653 1.79566 0.20956 0.20782 0.20959 0.70027 0.70775 0.67558 0.52737 0.27315 0.44342 1.13101 0.86125 1.03179 0.91517 1.13835 1.42191 1.35045 0.34399 0.47328 0.47129 1.13273 0.85901 0.96862 0.96105 1.05209 1.29012 0.95501 0.32015 0.48213 0.38160 1.13289 0.85885 0.98477 1.01259 1.17847 0.89904 1.17715 0.47001 0.32359 0.45838 1.13289 0.85885 0.98480 1.01526 1.22720 0.94683 1.07886 0.49661 0.34841 0.40600 1.13278 0.85879 0.99392 0.93085 1.27787 0.96362 1.03922 0.39595 0.22731 0.36508 1.13280 0.85876 0.99710 0.93025 0.88545 1.36824 1.02161 0.18041 0.43231 0.35403 1.15966 0.83049 0.89444 0.64071 0.96469 0.97453 0.97217 0.09199 0.13471 0.31126 1.17440 0.81390 0.74766 0.59450 0.80184 0.93975 0.84405 -0.03360 -0.04731 0.20900 1.17437 0.81396 0.75707 0.58223 0.88270 0.97841 0.75622 0.02754 0.17402 0.17133 1.17441 0.81404 0.76046 0.55273 0.92189 0.93633 0.74508 0.05684 0.07760 0.16184 1.17434 0.81399 0.76334 0.36478 0.87890 0.83477 0.87347 -0.08253 -0.08833 0.19586 1.17445 0.81427 0.75151 0.60538 0.70364 0.93667 0.93318 0.03800 0.16778 0.09465 1.17435 0.81412 0.75502 0.54894 0.89712 0.93766 0.79592 0.02244 0.13043 0.22448 1.17451 0.81391 0.78507 0.30622 0.73059 0.94828 0.80798 0.03725 -0.00024 0.15435 1.17423 0.81437 0.72791 0.68130 0.92538 0.93313 0.85695 0.20966 0.21853 0.11099 0.49546 0.16888 0.50345 0.19709 0.51353 0.25699 0.51178 0.25118 0.50504 0.21067 0.50524 0.27421 0.50792 0.25476 0.50821 0.25605 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 F O O O O O N C C C C C C C C H H H H H H H H 0.996163 -0.138487 -0.402525 -0.495723 -0.495722 -0.185383 -0.160955 0.025348 -0.044182 -0.317857 -0.201226 0.271416 -0.219535 -0.300485 0.242085 -0.652460 0.335662 0.299463 0.229481 0.237037 0.284289 0.220547 0.237316 0.235733 0.00000 1.02225918e+00 1.11934063e+00 -1.06000379e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5983 2.8451 -2.6943 4.7016 -106.0937 -100.7348 -105.1748 -13.8610 -12.3638 -0.7912 -2.0926 3.2663 -1.1737 -13.8610 -12.3638 -0.7912 47.0782 31.9141 -35.1593 -30.2657 -11.7611 -35.5049 -49.7358 -7.4044 -18.8712 2.2465 -4273.5936 -1063.5228 -688.7026 -195.6799 -234.5147 -105.6065 -80.9815 -103.9553 -48.9951 -972.4676 -852.1832 -307.0715 -15.7454 -48.6214 -3.8865 0 -1237.1037115 8.113E-9 9.729E-6 -1.5558152,2.4284141,-0.872599,-10.305306,-9.192211,-0.588257 C01 [X(C8H8F1N1O5S1)] 1.0222592 1.1193406 -1.0600038 @ -0.000016129 -0.000013816 -0.000024090 -0.000020247 -0.000010094 0.000008639 -0.000007668 0.000003571 0.000006068 0.000013222 0.000023708 0.000016585 -0.000002229 0.000004717 0.000005552 0.000005807 0.000011281 0.000000224 0.000005762 0.000001117 0.000001261 -0.000000486 -0.000017448 0.000006896 0.000006702 0.000000144 -0.000003051 0.000003046 -0.000014909 0.000001502 -0.000011394 -0.000006291 0.000008678 -0.000008681 0.000019462 0.000000411 0.000014826 0.000001760 -0.000015603 -0.000006509 0.000003466 0.000002277 0.000029596 -0.000021925 -0.000013564 -0.000004423 -0.000005619 0.000007040 0.000003106 0.000000746 0.000003741 -0.000002179 -0.000000436 -0.000005711 -0.000006107 0.000002925 -0.000001811 0.000002493 0.000004043 0.000000592 -0.000002859 -0.000004189 -0.000000479 0.000002248 0.000008829 -0.000001303 0.000000433 0.000005662 0.000001001 0.000001669 0.000003296 -0.000004857 241.15270319999985 AuxInfo=1/0/N:16,13,11,14,10,9,15,12,2,8,6,7,4,5,3,1/E:(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:24SFOO1O1O1O1NC3C3C3C3CC3C3CHHHHHHHH/rB:;s1;s1;s1;;;s6s7;s1;s9;s9;s8s10;s3;s11;s2s12s14;s13;s10;s11;s13;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000227096 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H8FNO5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 241.15270319999985 0 1 AuxInfo=1/0/N:16,13,11,14,10,9,15,12,2,8,6,7,4,5,3,1/E:(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:24SFOO1O1O1O1NC3C3C3C3CC3C3CHHHHHHHH/rB:;s1;s1;s1;;;s6s7;s1;s9;s9;s8s10;s3;s11;s2s12s14;s13;s10;s11;s13;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22156.inp" -scrdir="/scratch/" chk=000227096-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 000227096 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 19 16 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 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| 0.000097 0.000031 0.093598 0.034279 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.567336e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1231.0713844221 184 428 184 64 64 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 0 241.15270319999985 AuxInfo=1/0/N:16,13,11,14,10,9,15,12,2,8,6,7,4,5,3,1/E:(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:24SFOO1O1O1O1NC3C3C3C3CC3C3CHHHHHHHH/rB:;s1;s1;s1;;;s6s7;s1;s9;s9;s8s10;s3;s11;s2s12s14;s13;s10;s11;s13;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.026148 0.000000 1.858633 6.476423 0.000000 1.619361 6.700585 2.853303 0.000000 1.619619 6.765502 2.834233 2.819098 0.000000 5.323721 4.219364 5.613980 6.752338 5.079268 0.000000 6.433163 2.677116 6.911481 7.555049 6.552275 2.282978 0.000000 5.292908 2.961279 5.723034 6.533805 5.358040 1.290732 1.285303 0.000000 1.876753 4.149700 2.758295 2.843829 2.866605 4.132883 4.776497 3.755262 0.000000 2.820489 3.726673 3.468068 4.092350 3.161184 2.740914 3.625905 2.479850 1.396744 0.000000 2.822949 3.678217 3.548445 3.101015 4.096875 5.023199 5.086982 4.328561 1.406006 2.472717 0.000000 4.134815 2.451301 4.666097 5.223907 4.546763 2.368599 2.384112 1.487718 2.406696 1.412519 2.841501 0.000000 2.807473 7.958839 1.493463 3.505751 3.292722 6.711883 8.235635 7.002959 4.159238 4.794014 4.974271 6.059971 0.000000 4.133744 2.383863 4.717557 4.491349 5.237539 4.824041 4.290612 3.843817 2.410788 2.843822 1.407817 2.463795 6.194582 0.000000 4.640379 1.386848 5.168489 5.372081 5.410534 3.671302 2.890885 2.555467 2.763790 2.445506 2.435266 1.419248 6.648548 1.408526 0.000000 4.122066 8.444042 2.395148 4.862271 4.641447 7.160123 8.713617 7.510532 5.099738 5.577025 5.815823 6.681978 1.530465 6.871006 7.242841 0.000000 2.963420 4.618479 3.529083 4.447226 2.759225 2.394672 3.922857 2.666950 2.188294 1.094527 3.468274 2.173388 4.630306 3.938329 3.437395 5.412877 0.000000 2.928077 4.570765 3.637500 2.632493 4.393571 6.084507 6.165092 5.421838 2.175955 3.453048 1.094253 3.935273 4.922782 2.189571 3.438500 5.815094 4.359138 0.000000 3.043800 8.491204 2.132795 3.198573 3.686938 7.598032 8.991548 7.786853 4.585849 5.448736 5.207424 6.720317 1.106113 6.519038 7.164888 2.195111 5.398811 4.925045 0.000000 2.946271 8.306966 2.132414 3.843468 2.839446 6.535009 8.259230 6.988334 4.424579 4.852464 5.456735 6.195314 1.106326 6.670491 6.974913 2.194998 4.456156 5.522098 1.810819 0.000000 5.010619 2.580074 5.537975 5.108088 6.215989 5.783491 4.947393 4.712668 3.418257 3.936572 2.187835 3.442139 6.988803 1.093226 2.159091 7.610291 5.031007 2.553100 7.214789 7.556637 0.000000 4.953239 9.542303 3.371241 5.576804 5.293448 8.078490 9.733571 8.511979 6.110251 6.581983 6.851445 7.729646 2.162882 7.948839 8.330798 1.105743 6.331428 6.791381 2.535170 2.538557 8.682337 0.000000 4.373179 8.116492 2.645813 5.402371 4.725698 6.485959 8.141637 6.945714 5.073119 5.278541 5.904533 6.295384 2.182255 6.815908 6.978672 1.102758 5.009397 6.099497 3.110852 2.534046 7.618450 1.792508 0.000000 4.436722 8.296036 2.642549 4.967683 5.272767 7.540841 8.870374 7.735208 5.208251 5.821174 5.671790 6.801760 2.182994 6.662867 7.160087 1.102808 5.851807 5.565451 2.538489 3.111320 7.276366 1.792141 1.792688 0.000000 C8H8FNO5S 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 0 241.15270319999985 AuxInfo=1/0/N:16,13,11,14,10,9,15,12,2,8,6,7,4,5,3,1/E:(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:24SFOO1O1O1O1NC3C3C3C3CC3C3CHHHHHHHH/rB:;s1;s1;s1;;;s6s7;s1;s9;s9;s8s10;s3;s11;s2s12s14;s13;s10;s11;s13;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.7712789 0.2465432 0.2237462 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= 34812 LenC2= 5916 LenP2D= 19114. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 5.25D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 178 178 178 178 178 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1236.35284092137 -1235.25600809735 1.096832824013 -1229.70502172759 5.550986369763 -1236.43181122317 -6.726789495581 -1236.66670446766 -0.234893244487 -1236.92023994157 -0.253535473915 -1236.88268704934 0.037552892236 -1237.06650001341 -0.183812964069 -1237.09935032997 -0.032850316558 -1237.10230709619 -0.002956766220 -1237.10333761708 -0.001030520895 -1237.10365071673 -0.000313099648 -1237.10369104373 -0.000040326999 -1237.10369941159 -0.000008367861 -1237.10370206978 -0.000002658195 -1237.10369597625 0.000006093536 -1237.10369576524 0.000000211009 -1237.10369557891 0.000000186332 -1237.10369610091 -0.000000522009 -1237.10369627037 -0.000000169451 -1237.10369628235 -0.000000011988 -1237.10369628399 -0.000000001638 -1237.10369628406 -0.000000000066 -1237.10369628408 -0.000000000025 -1237.10369628408 0.000000000008 -1237.10369628 25 1.232427791242e+03 -5.375081172981e+03 1.674478301033e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137104. IVT= 122674 IEndB= 122674 NGot= 939524096 MDV= 794552713 LenX= 794552713 LenY= 794518416 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= 17020 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148021791. 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= 17020 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= 1.02D-14 1.33D-09 XBig12= 4.39D+02 9.17D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.02D-14 1.33D-09 XBig12= 7.89D+02 9.23D+00. 72 vectors produced by pass 2 Test12= 1.02D-14 1.33D-09 XBig12= 2.27D+00 2.20D-01. 72 vectors produced by pass 3 Test12= 1.02D-14 1.33D-09 XBig12= 3.13D-03 6.11D-03. 61 vectors produced by pass 4 Test12= 1.02D-14 1.33D-09 XBig12= 6.54D-07 7.28D-05. 15 vectors produced by pass 5 Test12= 1.02D-14 1.33D-09 XBig12= 8.55D-11 1.59D-06. 3 vectors produced by pass 6 Test12= 1.02D-14 1.33D-09 XBig12= 3.22D-14 4.52D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 367 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.646 0.856 143.854 3.672 10.265 96.461 370.358 8.479 368.603 29.497 48.571 214.990 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1132.600S Mon Jan 8 08:37:21 2018 -88.33490 -24.32807 -18.82716 -18.82580 -18.82222 -18.80240 -18.80192 -14.24126 -10.06260 -10.02331 -10.00455 -9.98802 -9.98646 -9.97896 -9.97117 -9.91090 -7.92568 -5.94531 -5.94411 -5.94295 -1.16400 -1.13790 -1.01877 -0.98294 -0.93554 -0.91723 -0.86810 -0.78967 -0.76398 -0.71078 -0.68925 -0.66497 -0.62088 -0.58191 -0.56671 -0.53961 -0.51374 -0.51118 -0.49749 -0.49472 -0.48116 -0.46156 -0.45629 -0.44556 -0.44400 -0.42849 -0.42532 -0.40494 -0.38888 -0.38263 -0.36977 -0.36689 -0.34389 -0.34100 -0.30537 -0.29391 -0.29133 -0.28754 -0.28196 -0.28064 -0.27674 -0.27547 -0.26121 -0.25669 -0.16523 -0.13939 -0.11450 -0.09345 -0.06116 -0.03004 -0.01434 -0.00579 0.04075 0.05333 0.06166 0.08737 0.09373 0.09659 0.10475 0.12743 0.13172 0.15203 0.15310 0.15598 0.16980 0.17750 0.17824 0.19568 0.20445 0.21763 0.24403 0.24925 0.26104 0.26780 0.27287 0.27702 0.28374 0.28672 0.30572 0.31190 0.31759 0.32742 0.33456 0.33889 0.34192 0.35152 0.36116 0.37178 0.40069 0.42321 0.44436 0.45609 0.47175 0.47494 0.50230 0.51525 0.52168 0.54989 0.55389 0.58570 0.59252 0.60084 0.61922 0.62767 0.64896 0.65743 0.67629 0.69999 0.71597 0.73376 0.74435 0.76063 0.78216 0.79035 0.81968 0.82255 0.83341 0.85702 0.87046 0.88289 0.89485 0.92465 0.94091 0.94459 0.95546 0.96164 1.01543 1.03775 1.05212 1.06135 1.08000 1.08792 1.10848 1.14682 1.22464 1.26456 1.32802 1.36681 1.38867 1.42622 1.52385 1.63234 1.70801 1.90762 5.01882 5.07189 5.12047 7.30567 22.18466 22.45492 22.46697 22.51033 22.56216 22.59602 22.61885 22.70462 31.30856 41.38201 41.39542 41.42305 41.45430 41.52541 52.94446 191.54333 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 F O O O O O N C C C C C C C C H H H H H H H H 0.996170 -0.138508 -0.402576 -0.495761 -0.495721 -0.185394 -0.160995 0.025326 -0.044159 -0.318057 -0.201210 0.271578 -0.219417 -0.300501 0.242151 -0.652462 0.335717 0.299467 0.229460 0.236996 0.284313 0.220541 0.237313 0.235728 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S F O O O O O N C C C C C C C C 0.996170 -0.138508 -0.402576 -0.495761 -0.495721 -0.185394 -0.160995 0.025326 -0.044159 0.017661 0.098257 0.271578 0.247040 -0.016188 0.242151 0.041120 0.00000 -9.86602251e-01 8.75402409e-01 1.29692242e+00 1.92646179e+02 8.56056961e-01 1.43853787e+02 3.67202072e+00 1.02652226e+01 9.64606294e+01 -6.1826 -4.1131 -1.9595 -0.0016 -0.0010 -0.0006 14.5865 25.9647 36.0174 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 14.3623 25.9485 35.9598 46.3528 51.1816 101.3425 115.1056 145.4687 192.2305 202.8736 222.0471 232.4861 252.3560 264.8563 311.4474 326.7024 369.9315 391.1351 396.7704 431.6287 472.5400 525.2904 544.4820 575.5059 614.2874 656.3293 678.8966 733.8030 756.8392 818.7527 821.5917 824.3466 840.8399 845.5075 934.2028 962.1626 975.8725 1006.9075 1061.3421 1071.0857 1098.4630 1135.6386 1139.2392 1198.2941 1210.6293 1240.5712 1246.5369 1348.9325 1365.0619 1392.0683 1394.4082 1405.5147 1456.3865 1459.5782 1477.9252 1489.5140 1588.2644 1601.1918 2992.2939 2997.5635 3059.8105 3094.0550 3114.2578 3166.1766 3168.6001 3187.4892 5.4770 14.4215 3.9856 4.3702 2.4113 11.1042 7.0665 5.7430 9.4160 7.1200 6.5686 1.6818 3.5345 4.1659 12.0332 8.2571 10.4969 9.2441 8.1523 3.7814 12.9541 4.8369 5.7749 6.8391 8.9040 8.5668 6.8531 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