Gaussian 09 GINC-KIMIK2028 CBGUSER 000268889 EM64L-G09RevD.01 1-Mar-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 248.24119999999988 0 1 AuxInfo=1/0/N:9,10,15,16,11,12,13,14,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.2,10.2,13.1,14.1/rA:26SSO1O1NNN2N2CCC3C3C3C3CCHHHHHHHHHH/rB:;;;;;;;s5;s6s9;s3s5;s4s6;s1s5s7;s2s6s8;s1s11;s2s12;s9;s9;s10;s10;s15;s15;s16;s16;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29729.inp" -scrdir="/scratch/" chk=000268889.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 000268889 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 32 16 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 12 15 15 16 16 13 15 14 16 11 12 9 11 13 10 12 14 13 25 14 26 10 17 18 19 20 15 16 21 22 23 24 1.8128 1.8088 1.8128 1.8088 1.2102 1.2102 1.4884 1.424 1.4197 1.4884 1.424 1.4197 1.2733 1.0142 1.2733 1.0142 1.5394 1.1176 1.1169 1.1168 1.1176 1.5063 1.5063 1.1098 1.1128 1.1098 1.1128 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 13 14 9 9 11 10 10 12 13 14 5 5 5 10 10 17 6 6 6 9 9 19 3 3 5 4 4 6 1 1 5 2 2 6 1 1 1 11 11 21 2 2 2 12 12 23 1 2 5 5 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 16 11 13 13 12 14 14 25 26 10 17 18 17 18 18 9 19 20 19 20 20 5 15 15 6 16 16 5 7 7 6 8 8 11 21 22 21 22 22 12 23 24 23 24 24 95.0254 95.0254 121.0657 120.5731 117.83 121.062 120.5733 117.8314 122.0305 122.0282 112.0578 108.3115 108.5476 111.1158 109.4823 107.1709 112.0577 108.5448 108.3094 109.4855 111.1134 107.1754 121.5824 125.7641 112.6421 121.5808 125.766 112.6416 107.3135 127.8082 124.869 107.3119 127.8093 124.8694 106.8999 111.1128 110.7079 111.2202 110.4272 106.5247 106.8993 111.1132 110.706 111.2235 110.4249 106.5259 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 15 15 13 13 13 16 16 14 14 14 11 11 11 13 13 13 9 9 13 13 9 9 11 11 12 12 12 14 14 14 10 10 14 14 10 10 12 12 25 25 26 26 5 5 5 17 17 17 18 18 18 3 3 3 5 5 5 4 4 4 6 6 6 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 15 15 15 14 14 16 16 16 9 9 9 9 9 9 11 11 11 11 13 13 13 13 10 10 10 10 10 10 12 12 12 12 14 14 14 14 13 13 14 14 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 5 7 11 21 22 6 8 12 23 24 10 17 18 10 17 18 3 15 3 15 1 7 1 7 9 19 20 9 19 20 4 16 4 16 2 8 2 8 1 5 2 6 6 19 20 6 19 20 6 19 20 1 21 22 1 21 22 2 23 24 2 23 24 5.0668 -176.0087 -3.817 -125.3389 116.5022 5.0794 -176.0019 -3.8274 -125.3532 116.4874 -91.474 31.4506 147.4935 79.9848 -157.0905 -41.0477 -7.0553 174.1068 -178.7413 2.4208 -176.8869 4.1487 -5.1581 175.8776 -91.5129 147.4527 31.4072 79.9289 -41.1055 -157.1511 -7.0773 174.0943 -178.7467 2.425 -176.8818 4.1595 -5.1699 175.8714 -0.1429 178.6056 -0.1388 178.6029 87.838 -151.6723 -33.4816 -33.4861 87.0036 -154.8057 -151.6708 -31.181 87.0097 -177.1813 -55.7273 62.3201 1.5987 123.0527 -118.9 -177.1655 -55.7095 62.3399 1.6044 123.0604 -118.8902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 156 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= 7750 NPrTT= 38590 LenC2= 6992 LenP2D= 22838. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 3.47D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00296 0.00483 0.00523 0.00543 0.00564 0.00922 0.00974 0.00997 0.01275 0.01283 0.01595 0.02215 0.02817 0.03369 0.03481 0.04151 0.04862 0.05219 0.05355 0.05541 0.05585 0.07034 0.07706 0.09271 0.09305 0.10671 0.10910 0.11076 0.11735 0.12727 0.12880 0.14447 0.16000 0.17977 0.21098 0.22075 0.23013 0.23741 0.24883 0.24943 0.24973 0.24997 0.24998 0.25103 0.25116 0.25382 0.25562 0.26094 0.26311 0.28673 0.31161 0.31454 0.31809 0.31886 0.32045 0.32171 0.32309 0.32422 0.32616 0.32624 0.33630 0.34122 0.39012 0.40376 0.40508 0.41615 0.45189 0.45283 0.74253 0.75202 0.95462 0.99869 RFO step: Lambda=-8.18569730D-07. 1 2 3 0.00203403 0.00000253 0.00000000 0.00000171 0.00000117 0.00000117 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 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 3.52126 3.56137 3.52098 3.56147 2.38086 2.38088 2.79728 2.64318 2.67341 2.79730 2.64310 2.67369 2.44520 1.95123 2.44519 1.95121 2.91856 2.08308 2.08229 2.08222 2.08309 2.88666 2.88680 2.07948 2.08059 2.07950 2.08057 1.58764 1.58762 2.12183 2.08537 2.07427 2.12206 2.08522 2.07419 2.02279 2.02299 1.96203 1.88517 1.87199 1.92576 1.89774 1.92037 1.96212 1.87152 1.88576 1.89771 1.92567 1.92028 2.16877 2.15009 1.96425 2.16893 2.14998 1.96421 1.91264 2.24992 2.12056 1.91279 2.24989 2.12043 1.88330 1.92063 1.91009 1.92241 1.90590 1.92103 1.88339 1.92051 1.91024 1.92228 1.90615 1.92080 0.06335 -3.09073 -0.05528 -2.15333 2.01678 0.06228 -3.09177 -0.05362 -2.15149 2.01888 -1.60857 0.52020 2.58952 1.46942 -2.68500 -0.61567 -0.03669 3.09240 -3.11507 0.01402 -3.13724 0.01575 -0.05752 3.09548 -1.60287 2.59552 0.52624 1.47500 -0.60980 -2.67908 -0.03562 3.09350 -3.11388 0.01524 -3.13701 0.01594 -0.05739 3.09556 0.00711 3.13490 0.00688 3.13472 1.34607 -2.86765 -0.76023 -0.75947 1.30999 -2.86577 -2.86709 -0.79762 1.30980 -3.11824 -1.02131 1.09022 0.03571 2.13264 -2.03903 -3.12013 -1.02337 1.08795 0.03378 2.13054 -2.04132 -0.00012 0.00007 -0.00012 0.00007 0.00007 0.00007 -0.00016 0.00007 0.00014 -0.00016 0.00005 0.00014 0.00012 0.00002 0.00011 0.00002 -0.00001 0.00002 -0.00005 -0.00005 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00002 -0.00012 0.00010 0.00001 -0.00012 0.00010 0.00002 0.00004 0.00005 -0.00005 -0.00002 0.00002 0.00003 0.00004 -0.00002 -0.00005 0.00002 -0.00002 0.00004 0.00003 -0.00002 0.00003 0.00002 -0.00005 0.00002 0.00003 -0.00005 -0.00001 0.00003 -0.00002 -0.00001 0.00004 -0.00003 0.00002 0.00000 0.00001 0.00001 -0.00004 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00005 0.00001 -0.00003 0.00007 0.00002 0.00000 -0.00002 -0.00003 0.00008 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00003 -0.00004 -0.00002 -0.00002 0.00006 -0.00004 0.00004 -0.00006 0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00004 -0.00003 -0.00003 -0.00002 0.00006 -0.00005 0.00004 -0.00006 -0.00003 0.00009 -0.00003 0.00010 -0.00005 -0.00003 -0.00001 -0.00001 0.00001 0.00003 -0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00025 0.00002 -0.00025 -0.00013 -0.00013 -0.00005 0.00021 -0.00005 -0.00005 0.00021 -0.00005 -0.00008 -0.00006 -0.00008 -0.00005 0.00006 -0.00006 0.00004 0.00004 -0.00006 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00006 0.00007 -0.00018 0.00010 0.00004 -0.00019 0.00010 0.00004 0.00022 0.00022 -0.00010 -0.00043 0.00040 -0.00009 0.00038 -0.00016 -0.00010 0.00039 -0.00042 0.00037 -0.00009 -0.00016 -0.00007 0.00019 -0.00011 -0.00008 0.00019 -0.00011 -0.00005 -0.00002 0.00009 -0.00006 -0.00003 0.00010 0.00008 0.00010 0.00017 -0.00006 -0.00006 -0.00023 0.00008 0.00010 0.00017 -0.00006 -0.00006 -0.00023 -0.00023 0.00098 0.00015 0.00012 0.00023 -0.00026 0.00107 0.00018 0.00015 0.00025 0.00057 0.00010 -0.00010 -0.00019 -0.00065 -0.00086 -0.00087 -0.00088 -0.00013 -0.00014 0.00101 -0.00010 0.00026 -0.00084 0.00035 -0.00031 -0.00011 -0.00036 -0.00102 -0.00082 -0.00093 -0.00085 -0.00023 -0.00015 0.00100 -0.00022 0.00030 -0.00092 -0.00061 0.00073 -0.00065 0.00082 -0.00321 -0.00253 -0.00255 -0.00254 -0.00186 -0.00188 -0.00253 -0.00185 -0.00186 -0.00006 0.00007 -0.00028 -0.00005 0.00008 -0.00026 0.00001 0.00014 -0.00021 -0.00006 0.00007 -0.00028 -0.00077 0.00046 -0.00080 0.00047 0.00013 0.00013 -0.00036 -0.00003 0.00045 -0.00036 -0.00006 0.00046 0.00010 0.00001 0.00009 0.00001 -0.00024 0.00015 -0.00024 -0.00022 0.00014 0.00001 0.00003 -0.00001 -0.00002 0.00000 -0.00003 0.00001 0.00001 -0.00011 0.00015 -0.00007 -0.00011 0.00015 -0.00007 0.00014 0.00017 0.00016 0.00029 -0.00043 0.00019 -0.00028 0.00007 0.00012 -0.00044 0.00030 -0.00025 0.00019 0.00007 0.00011 -0.00004 -0.00007 0.00010 -0.00004 -0.00006 0.00017 0.00018 -0.00033 0.00018 0.00020 -0.00035 -0.00003 -0.00003 -0.00016 0.00022 -0.00022 0.00021 -0.00004 -0.00003 -0.00016 0.00025 -0.00026 0.00023 -0.00010 0.00233 -0.00024 -0.00048 -0.00062 -0.00028 0.00219 0.00005 -0.00021 -0.00037 0.00049 0.00102 0.00103 -0.00021 0.00032 0.00033 -0.00069 -0.00138 0.00000 -0.00069 0.00115 -0.00107 0.00047 -0.00175 0.00136 0.00188 0.00188 0.00078 0.00130 0.00130 -0.00124 -0.00102 -0.00067 -0.00046 0.00104 -0.00122 0.00047 -0.00178 -0.00080 0.00189 -0.00079 0.00194 0.00358 0.00294 0.00299 0.00298 0.00234 0.00239 0.00296 0.00232 0.00236 -0.00014 -0.00006 0.00020 0.00053 0.00061 0.00087 0.00040 0.00049 0.00076 0.00018 0.00027 0.00054 -0.00076 0.00021 -0.00078 0.00021 0.00000 0.00000 -0.00042 0.00018 0.00040 -0.00041 0.00015 0.00041 0.00002 -0.00004 0.00001 -0.00004 -0.00017 0.00009 -0.00019 -0.00018 0.00008 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00007 0.00008 -0.00029 0.00024 -0.00003 -0.00029 0.00025 -0.00003 0.00037 0.00039 0.00006 -0.00014 -0.00003 0.00010 0.00010 -0.00009 0.00003 -0.00005 -0.00013 0.00013 0.00010 -0.00009 0.00003 0.00015 -0.00019 0.00002 0.00015 -0.00017 0.00012 0.00015 -0.00024 0.00012 0.00017 -0.00025 0.00005 0.00007 0.00001 0.00016 -0.00027 -0.00002 0.00004 0.00007 0.00001 0.00019 -0.00032 0.00000 -0.00033 0.00331 -0.00009 -0.00036 -0.00039 -0.00054 0.00326 0.00023 -0.00007 -0.00012 0.00105 0.00112 0.00092 -0.00040 -0.00033 -0.00053 -0.00156 -0.00226 -0.00013 -0.00083 0.00215 -0.00117 0.00073 -0.00259 0.00171 0.00157 0.00177 0.00042 0.00028 0.00048 -0.00217 -0.00188 -0.00090 -0.00061 0.00203 -0.00144 0.00077 -0.00270 -0.00141 0.00261 -0.00144 0.00276 0.00037 0.00041 0.00044 0.00044 0.00047 0.00051 0.00043 0.00047 0.00050 -0.00020 0.00001 -0.00009 0.00048 0.00070 0.00060 0.00041 0.00063 0.00055 0.00012 0.00034 0.00026 3.52050 3.56158 3.52019 3.56168 2.38086 2.38088 2.79686 2.64336 2.67381 2.79689 2.64325 2.67410 2.44522 1.95119 2.44521 1.95117 2.91839 2.08317 2.08210 2.08204 2.08318 2.88667 2.88682 2.07948 2.08059 2.07951 2.08056 1.58771 1.58770 2.12154 2.08562 2.07424 2.12176 2.08548 2.07416 2.02316 2.02338 1.96209 1.88503 1.87196 1.92586 1.89784 1.92028 1.96214 1.87147 1.88563 1.89784 1.92577 1.92019 2.16881 2.15024 1.96406 2.16895 2.15013 1.96404 1.91276 2.25007 2.12032 1.91292 2.25006 2.12018 1.88335 1.92071 1.91010 1.92257 1.90562 1.92101 1.88343 1.92058 1.91025 1.92247 1.90584 1.92081 0.06303 -3.08742 -0.05537 -2.15369 2.01639 0.06173 -3.08851 -0.05339 -2.15156 2.01876 -1.60751 0.52132 2.59045 1.46902 -2.68533 -0.61620 -0.03825 3.09014 -3.11520 0.01319 -3.13509 0.01458 -0.05678 3.09288 -1.60116 2.59709 0.52801 1.47542 -0.60951 -2.67860 -0.03779 3.09162 -3.11478 0.01463 -3.13498 0.01450 -0.05662 3.09286 0.00570 3.13751 0.00544 3.13748 1.34644 -2.86724 -0.75978 -0.75904 1.31047 -2.86527 -2.86666 -0.79715 1.31030 -3.11844 -1.02129 1.09013 0.03619 2.13334 -2.03842 -3.11972 -1.02274 1.08850 0.03390 2.13088 -2.04106 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000163 0.000049 0.006703 0.002034 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.478414e-06 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 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 12 15 15 16 16 13 15 14 16 11 12 9 11 13 10 12 14 13 25 14 26 10 17 18 19 20 15 16 21 22 23 24 1.8634 1.8846 1.8632 1.8846 1.2599 1.2599 1.4803 1.3987 1.4147 1.4803 1.3987 1.4149 1.2939 1.0325 1.2939 1.0325 1.5444 1.1023 1.1019 1.1019 1.1023 1.5276 1.5276 1.1004 1.101 1.1004 1.101 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 13 14 9 9 11 10 10 12 13 14 5 5 5 10 10 17 6 6 6 9 9 19 3 3 5 4 4 6 1 1 5 2 2 6 1 1 1 11 11 21 2 2 2 12 12 23 1 2 5 5 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 16 11 13 13 12 14 14 25 26 10 17 18 17 18 18 9 19 20 19 20 20 5 15 15 6 16 16 5 7 7 6 8 8 11 21 22 21 22 22 12 23 24 23 24 24 90.9651 90.9641 121.5721 119.483 118.8468 121.5848 119.4744 118.8423 115.8975 115.9088 112.4161 108.0121 107.2573 110.3377 108.7328 110.0294 112.421 107.2302 108.0461 108.7307 110.3325 110.024 124.2616 123.1911 112.5432 124.2703 123.1847 112.5409 109.5863 128.9109 121.4989 109.595 128.9094 121.4917 107.9053 110.0442 109.4403 110.1461 109.1997 110.0669 107.9103 110.0373 109.4485 110.1387 109.2146 110.0539 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 15 15 13 13 13 16 16 14 14 14 11 11 11 13 13 13 9 9 13 13 9 9 11 11 12 12 12 14 14 14 10 10 14 14 10 10 12 12 25 25 26 26 5 5 5 17 17 17 18 18 18 3 3 3 5 5 5 4 4 4 6 6 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 13 13 15 15 15 14 14 16 16 16 9 9 9 9 9 9 11 11 11 11 13 13 13 13 10 10 10 10 10 10 12 12 12 12 14 14 14 14 13 13 14 14 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 5 7 11 21 22 6 8 12 23 24 10 17 18 10 17 18 3 15 3 15 1 7 1 7 9 19 20 9 19 20 4 16 4 16 2 8 2 8 1 5 2 6 6 19 20 6 19 20 6 19 20 1 21 22 1 21 22 2 23 24 2 23 3.6298 -177.0858 -3.1672 -123.3766 115.5529 3.5681 -177.1452 -3.0721 -123.2715 115.6732 -92.1641 29.805 148.3688 84.1917 -153.8392 -35.2754 -2.1022 177.1813 -178.4805 0.803 -179.7508 0.9022 -3.2954 177.3577 -91.8377 148.7124 30.1514 84.511 -34.9389 -153.4999 -2.041 177.2442 -178.4121 0.8731 -179.7376 0.9134 -3.2884 177.3626 0.4072 179.6165 0.3943 179.6062 77.1243 -164.304 -43.5578 -43.5147 75.057 -164.1968 -164.272 -45.7003 75.0459 -178.6618 -58.5165 62.4647 2.0458 122.1911 -116.8276 -178.7703 -58.6347 62.3352 1.9355 122.0711 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 248.24119999999988 AuxInfo=1/0/N:9,10,15,16,11,12,13,14,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.2,10.2,13.1,14.1/rA:26SSO1O1NNN2N2CCC3C3C3C3CCHHHHHHHHHH/rB:;;;;;;;s5;s6s9;s3s5;s4s6;s1s5s7;s2s6s8;s1s11;s2s12;s9;s9;s10;s10;s15;s15;s16;s16;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.554877 0.000000 3.854733 4.453361 0.000000 4.455175 3.854730 3.377682 0.000000 2.614072 5.463983 2.301609 3.358451 0.000000 5.464405 2.614043 3.357335 2.301591 3.274589 0.000000 2.781584 7.284435 4.672082 4.642924 2.388196 4.739046 0.000000 7.283792 2.781603 4.641141 4.672064 4.738083 2.388191 6.133643 0.000000 4.055086 4.768530 2.839843 3.592195 1.488352 2.511109 2.915464 3.441232 0.000000 4.768809 4.055078 3.591503 2.839767 2.511097 1.488369 3.442085 2.915480 1.539352 0.000000 2.669251 5.232594 1.210182 3.223586 1.424005 3.575869 3.634690 5.150714 2.535805 3.385238 0.000000 5.233514 2.669246 3.222672 1.210182 3.576273 1.424004 5.152017 3.634694 3.385550 2.535773 3.443484 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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|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.10736 -88.10734 -18.76843 -18.76842 -14.06318 -14.06316 -13.99502 -13.99501 -10.03280 -10.03278 -10.01552 -10.01550 -9.95371 -9.95369 -9.95125 -9.95117 -7.71136 -7.71134 -5.73432 -5.73430 -5.72920 -5.72918 -5.72029 -5.72027 -1.01032 -1.00706 -0.91823 -0.91308 -0.83389 -0.82991 -0.78107 -0.76813 -0.69416 -0.65375 -0.65300 -0.61401 -0.58927 -0.58874 -0.51781 -0.49685 -0.48197 -0.47662 -0.46266 -0.45152 -0.43646 -0.43502 -0.41960 -0.41821 -0.41258 -0.39242 -0.38639 -0.36846 -0.35821 -0.34685 -0.34569 -0.34366 -0.34297 -0.32695 -0.32218 -0.24835 -0.24758 -0.24656 -0.22625 -0.22606 -0.22444 -0.21960 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56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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|25 H 1S|2S|26 H 1S|2S 0.74105 1.22734 0.97761 1.00784 1.08542 0.81432 1.79864 1.79083 1.80741 0.21050 0.21161 0.20924 0.70745 0.60876 0.81795 0.59543 0.31885 0.80538 0.74105 1.22734 0.97761 1.00784 1.08542 0.81432 1.79868 1.79113 1.80707 0.21049 0.21157 0.20929 0.70797 0.61248 0.81372 0.59554 0.32893 0.79520 1.13243 0.85923 0.97106 0.84438 1.10243 1.27326 1.03868 0.25330 0.40496 0.32141 1.13243 0.85923 0.97106 0.84436 1.09828 1.27539 1.04071 0.25078 0.40826 0.32066 1.15924 0.83100 0.82794 0.68711 0.98400 0.98661 1.10189 0.13934 0.11918 0.33311 1.15924 0.83100 0.82794 0.68713 0.98526 0.98784 1.09941 0.13914 0.12523 0.32719 1.15957 0.83065 0.87061 0.72876 1.03568 1.02235 0.93073 0.16306 0.25952 0.25851 1.15957 0.83065 0.87061 0.72878 1.03102 1.02762 0.93012 0.15873 0.26812 0.25421 1.17433 0.81424 0.73544 0.64206 0.83004 0.87792 0.92055 0.09258 0.14750 0.12176 1.17433 0.81424 0.73544 0.64207 0.83587 0.87103 0.92160 0.09558 0.14411 0.12214 1.17450 0.81408 0.79858 0.16532 0.88384 0.84832 0.77396 0.01359 0.07879 0.10893 1.17450 0.81408 0.79859 0.16532 0.88198 0.84918 0.77496 0.01422 0.07911 0.10798 1.17448 0.81431 0.77893 0.39105 0.83213 0.89477 0.81878 0.19433 0.12270 0.17854 1.17448 0.81431 0.77894 0.39105 0.83216 0.89290 0.82063 0.19063 0.13024 0.17472 1.17419 0.81417 0.71697 0.83831 0.84965 0.92458 0.94131 0.11225 0.17564 0.26614 1.17419 0.81417 0.71698 0.83830 0.84884 0.92661 0.94009 0.11231 0.17826 0.26346 0.49973 0.23015 0.50201 0.24517 0.50202 0.24516 0.49972 0.23018 0.49934 0.20341 0.49723 0.19124 0.49935 0.20341 0.49723 0.19124 0.50013 0.23638 0.50013 0.23639 -0.0112 -0.8338 0.0092 0.8339 -100.6407 -103.7543 -111.0798 -0.0091 2.1651 -0.1176 4.5176 1.4040 -5.9215 -0.0091 2.1651 -0.1176 0.4758 -2.9361 -0.6583 -1.1020 15.8567 -0.7531 0.8970 21.1119 1.2528 -25.6748 -4277.1161 -1099.2211 -544.5506 19.8722 -164.1582 15.5232 3.9049 -57.2484 4.2629 -807.6499 -757.2353 -273.6238 2.3746 -7.5764 5.3009 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 0 248.24119999999988 AuxInfo=1/0/N:9,10,15,16,11,12,13,14,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.2,10.2,13.1,14.1/rA:26SSO1O1NNN2N2CCC3C3C3C3CCHHHHHHHHHH/rB:;;;;;;;s5;s6s9;s3s5;s4s6;s1s5s7;s2s6s8;s1s11;s2s12;s9;s9;s10;s10;s15;s15;s16;s16;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.525728 0.000000 3.991182 4.339610 0.000000 4.326424 3.991357 3.528310 0.000000 2.690901 5.428361 2.351151 3.268463 0.000000 5.426227 2.691022 3.277464 2.351213 3.171436 0.000000 2.859251 7.234248 4.705518 4.407866 2.364011 4.613200 0.000000 7.238852 2.859091 4.420798 4.705589 4.619400 2.364056 6.034470 0.000000 4.114343 4.875249 2.891696 3.615255 1.480256 2.514045 2.825445 3.405351 0.000000 4.873799 4.114375 3.620483 2.892078 2.513962 1.480269 3.399918 2.825269 1.544436 0.000000 2.766818 5.137823 1.259899 3.243312 1.398710 3.457804 3.614868 4.953386 2.513086 3.381646 0.000000 5.131177 2.767006 3.249664 1.259908 3.453868 1.398666 4.944014 3.614849 3.378999 2.513216 3.375837 0.000000 1.863371 6.628550 3.603700 3.766241 1.414708 4.195457 1.293943 5.795412 2.500774 3.293473 2.422224 4.323344 0.000000 6.630182 1.863221 3.779077 3.603813 4.199129 1.414855 5.792439 1.293941 3.296509 2.500802 4.330968 2.422258 5.383112 0.000000 1.884595 6.308081 2.455181 3.776075 2.434764 4.719180 3.960613 6.437156 3.840481 4.628258 1.527555 4.299039 2.672479 5.713154 0.000000 6.303906 1.884648 3.786414 2.455183 4.717911 2.434760 6.429464 3.960549 4.627301 3.840613 4.302211 1.527630 5.707920 2.672388 5.151396 0.000000 4.753939 4.512885 2.536895 4.133232 2.101280 2.664614 3.832074 2.946894 1.102320 2.187187 2.621276 3.624942 3.357115 2.998240 4.103540 4.588279 0.000000 4.382774 5.840063 3.852040 4.505492 2.091200 3.431652 2.475680 3.986122 1.101900 2.166232 3.333429 4.370476 2.602907 4.138001 4.492151 5.672358 1.805916 0.000000 5.839135 4.381446 4.509034 3.854427 3.431603 2.090832 3.982218 2.471565 2.166179 1.101865 4.372248 3.334363 4.135963 2.600674 5.673042 4.492180 2.608776 2.393531 0.000000 4.511053 4.754132 4.140440 2.541056 2.664696 2.101734 2.937648 3.830317 2.187124 1.102326 3.629021 2.623548 2.993644 3.356522 4.590370 4.105068 3.087310 2.608679 1.805832 0.000000 2.486805 6.941154 2.789586 4.803569 3.182029 5.564611 4.714224 7.055685 4.518670 5.495215 2.168459 5.211678 3.452167 6.410602 1.100412 5.914246 4.593943 5.103384 6.493127 5.571838 0.000000 2.478926 6.097773 2.798600 3.390887 3.138020 4.767379 4.619005 6.688297 4.453033 4.933897 2.156806 4.034905 3.380422 5.786504 1.100999 4.708240 4.730423 5.226750 6.025435 4.801556 1.804028 0.000000 6.933378 2.486765 4.813053 2.790145 5.561401 3.181212 7.044396 4.713028 5.493252 4.517866 5.213250 2.168440 6.402239 3.451172 5.911782 1.100423 5.569375 6.491572 5.103295 4.593839 6.729207 5.340041 0.000000 6.096821 2.479081 3.401798 2.798022 4.768063 3.139042 6.684039 4.620370 4.933982 4.454409 4.039608 2.157054 5.784318 3.381480 4.710647 1.100989 4.799478 6.025744 5.227336 4.734071 5.344776 4.168527 1.803885 0.000000 2.961539 8.165545 5.565735 5.060992 3.275558 5.541582 1.032546 7.037818 3.857599 4.350344 4.398745 5.752355 1.976744 6.769298 4.446267 7.242830 4.855202 3.457990 4.901116 3.747751 5.155618 5.058374 7.782484 7.475118 0.000000 8.171481 2.961584 5.075158 5.565924 5.548660 3.275713 7.038710 1.032536 4.356090 3.857421 5.762882 4.398890 6.773302 1.976854 7.252038 4.446414 3.757548 4.905324 3.453885 4.853347 7.796035 7.480491 5.154660 5.059906 8.048038 0.000000 0.8747781 0.2779832 0.2520099 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= 188 188 188 188 188 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 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= 7750 NPrTT= 38590 LenC2= 7003 LenP2D= 22878. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 3.49D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 187 188 189 189 189 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1475.00169685430 -1474.35968641899 0.642010435307 -1474.99487193384 -0.635185514848 -1475.41607843656 -0.421206502724 -1475.41839322852 -0.002314791960 -1475.42115575995 -0.002762531426 -1475.42196688853 -0.000811128579 -1475.42211041293 -0.000143524405 -1475.42212596474 -0.000015551809 -1475.42212825776 -0.000002293020 -1475.42212882905 -0.000000571288 -1475.42212927799 -0.000000448941 -1475.42212913460 0.000000143384 -1475.42212932238 -0.000000187772 -1475.42212933148 -0.000000009105 -1475.42212933188 -0.000000000402 -1475.42212933193 -0.000000000045 -1475.42212933194 -0.000000000010 -1475.42212933 18 1.470904406806e+03 -6.228821253201e+03 1.907534909268e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 939524096 MDV= 753017424 LenX= 753017424 LenY= 752978567 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.39696500e-03 -3.28044264e-01 3.62330920e-03 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 16 8 8 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.039120105 -0.003569908 0.015422026 0.039023176 -0.004871385 -0.015318963 0.057268810 -0.027561190 -0.033932904 -0.057898429 -0.025298888 0.034644562 0.000187286 0.003719568 0.005043246 -0.000141683 0.003576190 -0.005196147 0.018091922 0.021760756 -0.000900851 -0.017569902 0.022199351 0.000330581 -0.005846095 0.005143658 -0.010883266 0.005998342 0.005252912 0.010760313 -0.036949294 0.036460189 0.024525161 0.037799309 0.034896079 -0.025433442 0.009495647 -0.010887352 -0.010246858 -0.009747424 -0.010411779 0.010539589 0.004642845 -0.023912237 -0.006464141 -0.005201221 -0.023628028 0.007051728 -0.004771868 -0.000243824 0.008367199 -0.000093387 -0.009190757 0.003470574 -0.000141640 -0.009254446 -0.003221147 0.004780325 -0.000592253 -0.008362395 0.003145005 0.004861873 0.002077648 0.001258790 0.006699131 -0.002258811 -0.003026175 0.004889268 -0.002192206 -0.001098090 0.006782059 0.002095492 -0.011011843 -0.003221097 0.004580236 0.010925700 -0.003597891 -0.004497227 0.057898429 0.018023034 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1475.44263279541 -1475.44306254719 -0.000429751786 -1475.44303318164 0.000029365550 -1475.44307177480 -0.000038593158 -1475.44307295387 -0.000001179067 -1475.44290594550 0.000167008370 -1475.44290646668 -0.000000521180 -1475.44290632518 0.000000141494 -1475.44290653851 -0.000000213330 -1475.44290654790 -0.000000009385 -1475.44290654842 -0.000000000526 -1475.44290654847 -0.000000000041 -1475.44290654849 -0.000000000028 -1475.44290654851 -0.000000000018 -1475.44290655 14 1.470287393217e+03 -6.219372164808e+03 1.903142054456e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 939524096 MDV= 753017424 LenX= 753017424 LenY= 752978567 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.114770 -88.114645 -18.767402 -18.767330 -14.072351 -14.072252 -14.002844 -14.002757 -10.034618 -10.034535 -10.020324 -10.020225 -9.957005 -9.956899 -9.951464 -9.951380 -7.716022 -7.715896 -5.739004 -5.738878 -5.734816 -5.734692 -5.725015 -5.724888 -0.986550 -0.981658 -0.919914 -0.915107 -0.833715 -0.830055 -0.771064 -0.755903 -0.696695 -0.652915 -0.652579 -0.620431 -0.596410 -0.595790 -0.517266 -0.489801 -0.470670 -0.466250 -0.462683 -0.448408 -0.436118 -0.431610 -0.418258 -0.410820 -0.409438 -0.385964 -0.380627 -0.371347 -0.358291 -0.354690 -0.342670 -0.338645 -0.334691 -0.330951 -0.327771 -0.250613 -0.248319 -0.245965 -0.232482 -0.231530 -0.226463 -0.223054 -0.222866 -0.073597 -0.067717 -0.038075 -0.036155 -0.021366 -0.010310 0.005353 0.005699 0.071493 0.076192 0.080111 0.088637 0.099945 0.107751 0.114999 0.120239 0.134549 0.149871 0.154444 0.170807 0.172512 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121.096021 29.117086 29.117095 22.044565 22.044601 22.047053 22.047054 15.957189 15.957249 15.958185 15.958186 15.954765 15.954772 15.958592 15.956623 18.392332 18.392334 17.453371 17.453373 17.458992 17.458993 17.473235 17.473235 2.359120 2.447356 2.130546 2.111076 2.067782 2.092514 1.654198 1.810748 1.769965 2.094927 2.080363 1.651319 1.714730 1.740521 1.554224 1.533336 1.670770 1.634591 1.155678 1.366752 1.288584 1.626656 1.365349 1.573199 1.501525 2.003353 2.172590 1.439109 1.391988 1.611593 1.385850 1.605935 1.889159 1.814482 1.796625 1.983495 2.012965 2.007964 2.106470 2.214506 2.144008 1.866976 1.879878 2.028640 2.095139 2.050963 2.090990 2.039796 2.121716 2.371268 2.382369 1.672207 1.604614 1.501620 1.373242 1.057524 1.601181 1.451051 1.363550 1.571584 1.755992 1.543971 1.491645 1.407803 1.626329 1.915889 2.120358 1.940974 1.313653 1.483104 1.678248 1.542727 1.661912 1.595366 1.434671 1.372253 1.577767 1.469541 2.042568 2.210633 1.181870 2.097916 2.022246 1.832682 1.804989 2.453659 1.666705 2.380982 2.498261 1.966462 2.227874 2.122469 2.449846 2.354800 3.136346 2.660483 1.892019 2.491307 2.017986 3.266438 2.895529 2.406458 2.126748 2.324523 2.639357 2.657999 2.540087 2.381130 2.470746 2.294592 2.389485 2.199206 2.512227 2.552970 2.320960 2.518398 2.848426 2.875642 2.735830 2.792899 2.742896 2.866423 3.036200 2.954576 3.104916 2.857431 2.974415 2.648164 2.685009 2.891833 2.774023 2.945047 3.026448 3.126832 2.601601 2.638233 2.967405 2.718938 2.810831 2.636923 2.767307 3.605054 3.681903 3.677299 3.289752 4.155344 5.119045 5.244688 13.840729 13.840897 13.887457 13.886188 13.874146 13.874366 29.745332 29.754523 57.404230 57.401572 57.405669 57.404569 57.410881 57.387167 57.386045 57.382974 80.073439 80.071202 80.070606 80.068604 105.844600 105.841680 495.193702 495.207325 1.470287393217D+03 PT1433.100S Thu Mar 1 00:20:24 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 25 26 S S O O N N N N C C C C C C C C H H H H H H H 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43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.11477 -88.11464 -18.76740 -18.76733 -14.07235 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6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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|25 H 1S|2S|26 H 1S|2S 0.74109 1.22728 0.97850 1.00739 1.09064 0.83504 1.79744 1.79080 1.80628 0.21099 0.21194 0.20969 0.68732 0.60282 0.79968 0.60441 0.37199 0.79881 0.74109 1.22728 0.97850 1.00739 1.09066 0.83501 1.79748 1.79107 1.80597 0.21098 0.21189 0.20973 0.68792 0.60622 0.79569 0.60464 0.38054 0.78982 1.13253 0.85915 0.97454 0.86734 1.07658 1.26116 1.03618 0.27423 0.41957 0.33442 1.13253 0.85915 0.97450 0.86748 1.07183 1.26379 1.03834 0.27103 0.42253 0.33457 1.15921 0.83102 0.82974 0.67164 0.99582 0.99828 1.09244 0.12973 0.11054 0.30226 1.15921 0.83102 0.82976 0.67166 0.99652 0.99921 1.09072 0.12888 0.11591 0.29798 1.15972 0.83049 0.88064 0.76901 1.01535 1.00769 0.92142 0.18090 0.26373 0.25662 1.15972 0.83049 0.88064 0.76893 1.01117 1.01246 0.92082 0.17662 0.27076 0.25396 1.17430 0.81421 0.73796 0.63540 0.84819 0.86229 0.93255 0.09472 0.12795 0.13682 1.17430 0.81421 0.73795 0.63538 0.85439 0.85476 0.93395 0.09729 0.12455 0.13762 1.17455 0.81411 0.79713 0.19046 0.86708 0.84556 0.76665 0.01867 0.09249 0.11659 1.17455 0.81411 0.79712 0.19048 0.86571 0.84641 0.76724 0.01825 0.09318 0.11600 1.17456 0.81426 0.78013 0.41538 0.81744 0.87934 0.81300 0.18526 0.11820 0.17062 1.17456 0.81426 0.78011 0.41538 0.81766 0.87744 0.81471 0.18162 0.12528 0.16728 1.17429 0.81414 0.71945 0.83575 0.82503 0.91964 0.92848 0.11891 0.18918 0.24680 1.17429 0.81414 0.71943 0.83583 0.82360 0.92192 0.92760 0.11888 0.19073 0.24542 0.50583 0.21927 0.50641 0.23520 0.50638 0.23516 0.50583 0.21897 0.50329 0.20037 0.50192 0.18684 0.50328 0.20030 0.50194 0.18689 0.49716 0.24230 0.49715 0.24227 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 S O O N N N N C C C C C C C C H H H H H H H H H H 0.227894 0.228111 -0.235681 -0.235741 -0.120683 -0.120879 -0.285566 -0.285561 -0.364408 -0.364402 0.316700 0.316950 -0.168193 -0.168304 -0.771663 -0.771845 0.274898 0.258394 0.258466 0.275202 0.296340 0.311240 0.296420 0.311174 0.260547 0.260589 0.00000 9.54433927e-04 -2.02993304e-01 6.69026059e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0024 -0.5160 0.0170 0.5162 -100.1085 -104.3372 -112.4647 -0.0166 2.8555 -0.1578 5.5283 1.2996 -6.8279 -0.0166 2.8555 -0.1578 0.7227 5.1863 -0.6527 -0.9884 17.4051 -0.8170 0.8325 24.3405 1.1458 -24.3200 -4120.5014 -1103.5086 -599.7488 17.5935 -151.2956 15.6362 2.5668 -28.5591 3.3564 -820.5733 -735.7317 -286.0090 3.2506 11.0377 4.1918 0 -1475.4429065 2.945E-9 8.45E-5 4.110173,0.9662217,-5.0763947,-0.0123082,2.1229636,-0.1173409 C01 [X(C8H10N4O2S2)] 0.0009544 -0.2029933 0.0066903 @ 0.000053877 0.000108918 0.000067276 -0.000056514 0.000102984 -0.000069791 0.000046864 -0.000014832 -0.000044729 -0.000042742 -0.000000676 0.000063302 0.000163592 0.000169496 0.000013250 -0.000167424 0.000158180 -0.000015217 0.000027973 0.000061556 0.000089175 -0.000026195 0.000044666 -0.000091098 -0.000090833 -0.000073328 0.000086990 0.000087622 -0.000072864 -0.000081754 0.000067181 -0.000058017 -0.000005248 -0.000090729 -0.000063718 -0.000043208 -0.000299964 -0.000113548 -0.000184362 0.000320432 -0.000111515 0.000204841 -0.000007879 -0.000018941 -0.000011826 0.000013729 -0.000027491 0.000025832 -0.000010913 -0.000016739 -0.000027988 0.000023154 -0.000052040 -0.000029696 -0.000013768 -0.000051091 0.000026578 0.000012817 -0.000014348 0.000029616 -0.000000950 0.000002245 0.000008144 0.000029726 0.000011404 -0.000000247 -0.000001418 -0.000003638 -0.000006354 -0.000039111 0.000013612 0.000001899 0.000005727 0.000015143 0.000042104 -0.000004258 0.000004581 -0.000047489 248.24119999999988 AuxInfo=1/0/N:9,10,15,16,11,12,13,14,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.2,10.2,13.1,14.1/rA:26SSO1O1NNN2N2CCC3C3C3C3CCHHHHHHHHHH/rB:;;;;;;;s5;s6s9;s3s5;s4s6;s1s5s7;s2s6s8;s1s11;s2s12;s9;s9;s10;s10;s15;s15;s16;s16;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000268889 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H10N4O2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.24119999999988 0 1 AuxInfo=1/0/N:9,10,15,16,11,12,13,14,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.2,10.2,13.1,14.1/rA:26SSO1O1NNN2N2CCC3C3C3C3CCHHHHHHHHHH/rB:;;;;;;;s5;s6s9;s3s5;s4s6;s1s5s7;s2s6s8;s1s11;s2s12;s9;s9;s10;s10;s15;s15;s16;s16;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30245.inp" -scrdir="/scratch/" chk=000268889-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 000268889 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 32 16 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000302 0.000080 0.024502 0.009311 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.188055e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1370.4998475671 196 448 196 67 67 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 0 248.24119999999988 AuxInfo=1/0/N:9,10,15,16,11,12,13,14,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.2,10.2,13.1,14.1/rA:26SSO1O1NNN2N2CCC3C3C3C3CCHHHHHHHHHH/rB:;;;;;;;s5;s6s9;s3s5;s4s6;s1s5s7;s2s6s8;s1s11;s2s12;s9;s9;s10;s10;s15;s15;s16;s16;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.525728 0.000000 3.991182 4.339609 0.000000 4.326423 3.991357 3.528310 0.000000 2.690901 5.428360 2.351150 3.268462 0.000000 5.426226 2.691022 3.277463 2.351213 3.171435 0.000000 2.859250 7.234248 4.705518 4.407866 2.364011 4.613200 0.000000 7.238852 2.859092 4.420798 4.705590 4.619400 2.364057 6.034470 0.000000 4.114343 4.875249 2.891695 3.615255 1.480256 2.514045 2.825445 3.405351 0.000000 4.873799 4.114376 3.620483 2.892078 2.513962 1.480269 3.399918 2.825270 1.544436 0.000000 2.766817 5.137823 1.259899 3.243312 1.398710 3.457804 3.614868 4.953386 2.513086 3.381647 0.000000 5.131176 2.767006 3.249663 1.259908 3.453867 1.398666 4.944014 3.614849 3.378999 2.513216 3.375837 0.000000 1.863371 6.628550 3.603700 3.766241 1.414708 4.195457 1.293943 5.795411 2.500774 3.293473 2.422224 4.323344 0.000000 6.630182 1.863221 3.779076 3.603813 4.199129 1.414855 5.792439 1.293942 3.296509 2.500802 4.330969 2.422258 5.383112 0.000000 1.884595 6.308080 2.455181 3.776075 2.434764 4.719180 3.960613 6.437155 3.840480 4.628258 1.527554 4.299038 2.672479 5.713154 0.000000 6.303905 1.884648 3.786414 2.455184 4.717911 2.434760 6.429464 3.960549 4.627301 3.840614 4.302212 1.527630 5.707920 2.672388 5.151396 0.000000 4.753939 4.512885 2.536895 4.133232 2.101280 2.664614 3.832074 2.946893 1.102321 2.187187 2.621277 3.624942 3.357115 2.998240 4.103540 4.588279 0.000000 4.382774 5.840063 3.852040 4.505492 2.091200 3.431652 2.475680 3.986122 1.101900 2.166231 3.333429 4.370475 2.602906 4.138001 4.492151 5.672358 1.805915 0.000000 5.839134 4.381446 4.509034 3.854427 3.431602 2.090833 3.982218 2.471565 2.166179 1.101865 4.372249 3.334363 4.135963 2.600674 5.673041 4.492180 2.608776 2.393530 0.000000 4.511053 4.754131 4.140440 2.541055 2.664696 2.101733 2.937649 3.830317 2.187124 1.102326 3.629021 2.623548 2.993644 3.356521 4.590370 4.105068 3.087311 2.608679 1.805832 0.000000 2.486805 6.941154 2.789586 4.803569 3.182029 5.564610 4.714223 7.055685 4.518669 5.495215 2.168458 5.211677 3.452167 6.410601 1.100412 5.914246 4.593942 5.103383 6.493126 5.571838 0.000000 2.478926 6.097773 2.798600 3.390888 3.138020 4.767379 4.619005 6.688297 4.453033 4.933897 2.156805 4.034904 3.380422 5.786504 1.100999 4.708240 4.730423 5.226750 6.025434 4.801557 1.804028 0.000000 6.933377 2.486765 4.813053 2.790146 5.561401 3.181212 7.044396 4.713028 5.493252 4.517866 5.213250 2.168440 6.402239 3.451171 5.911782 1.100423 5.569375 6.491572 5.103295 4.593838 6.729207 5.340042 0.000000 6.096821 2.479081 3.401797 2.798023 4.768063 3.139042 6.684039 4.620370 4.933981 4.454410 4.039609 2.157054 5.784318 3.381480 4.710647 1.100989 4.799478 6.025743 5.227336 4.734071 5.344776 4.168527 1.803885 0.000000 2.961539 8.165546 5.565736 5.060992 3.275558 5.541582 1.032546 7.037819 3.857599 4.350344 4.398745 5.752355 1.976745 6.769298 4.446267 7.242830 4.855203 3.457991 4.901116 3.747751 5.155618 5.058375 7.782484 7.475118 0.000000 8.171480 2.961584 5.075158 5.565924 5.548660 3.275713 7.038710 1.032536 4.356090 3.857421 5.762883 4.398890 6.773302 1.976854 7.252038 4.446414 3.757547 4.905323 3.453885 4.853347 7.796035 7.480490 5.154660 5.059906 8.048038 0.000000 C8H10N4O2S2 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 0 248.24119999999988 AuxInfo=1/0/N:9,10,15,16,11,12,13,14,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.2,10.2,13.1,14.1/rA:26SSO1O1NNN2N2CCC3C3C3C3CCHHHHHHHHHH/rB:;;;;;;;s5;s6s9;s3s5;s4s6;s1s5s7;s2s6s8;s1s11;s2s12;s9;s9;s10;s10;s15;s15;s16;s16;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8747782 0.2779832 0.2520099 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= 7750 NPrTT= 38590 LenC2= 7003 LenP2D= 22878. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 3.49D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 189 189 189 189 189 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1475.00928860353 -1474.04694917440 0.962339429138 -1474.83397659378 -0.787027419380 -1475.43835273172 -0.604376137948 -1475.43089771071 0.007455021017 -1475.43915750959 -0.008259798885 -1475.44305034567 -0.003892836079 -1475.44305614492 -0.000005799250 -1475.44306289705 -0.000006752129 -1475.44290145860 0.000161438447 -1475.44290137146 0.000000087142 -1475.44290174714 -0.000000375677 -1475.44290210044 -0.000000353297 -1475.44290212169 -0.000000021250 -1475.44290212397 -0.000000002288 -1475.44290212422 -0.000000000247 -1475.44290212423 -0.000000000006 -1475.44290212420 0.000000000026 -1475.44290212 18 1.470287419091e+03 -6.219372228835e+03 1.903142060052e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329581. IVT= 136522 IEndB= 136522 NGot= 939524096 MDV= 753017104 LenX= 753017104 LenY= 752978247 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= 19306 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190200991. 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= 19306 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= 1.07D-14 1.23D-09 XBig12= 3.87D+02 7.06D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.07D-14 1.23D-09 XBig12= 1.62D+02 1.87D+00. 78 vectors produced by pass 2 Test12= 1.07D-14 1.23D-09 XBig12= 1.45D+00 1.30D-01. 78 vectors produced by pass 3 Test12= 1.07D-14 1.23D-09 XBig12= 1.54D-03 4.32D-03. 68 vectors produced by pass 4 Test12= 1.07D-14 1.23D-09 XBig12= 6.42D-07 8.69D-05. 13 vectors produced by pass 5 Test12= 1.07D-14 1.23D-09 XBig12= 5.32D-11 6.09D-07. 3 vectors produced by pass 6 Test12= 1.07D-14 1.23D-09 XBig12= 5.96D-15 9.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 396 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.999 -0.096 166.336 -30.726 -0.025 107.035 300.535 -0.336 384.849 -97.215 -0.131 217.997 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1576.300S Thu Mar 1 00:27:07 2018 -88.11477 -88.11465 -18.76740 -18.76733 -14.07235 -14.07225 -14.00284 -14.00276 -10.03462 -10.03453 -10.02032 -10.02023 -9.95700 -9.95690 -9.95147 -9.95138 -7.71602 -7.71590 -5.73901 -5.73888 -5.73482 -5.73469 -5.72502 -5.72489 -0.98655 -0.98166 -0.91991 -0.91511 -0.83371 -0.83006 -0.77106 -0.75590 -0.69670 -0.65291 -0.65258 -0.62043 -0.59641 -0.59579 -0.51727 -0.48980 -0.47067 -0.46625 -0.46268 -0.44841 -0.43612 -0.43161 -0.41826 -0.41082 -0.40944 -0.38596 -0.38063 -0.37135 -0.35829 -0.35469 -0.34267 -0.33864 -0.33469 -0.33095 -0.32777 -0.25061 -0.24832 -0.24596 -0.23248 -0.23153 -0.22646 -0.22305 -0.22287 -0.07360 -0.06772 -0.03807 -0.03615 -0.02137 -0.01031 0.00535 0.00570 0.07149 0.07619 0.08011 0.08864 0.09994 0.10775 0.11500 0.12024 0.13455 0.14987 0.15444 0.17081 0.17251 0.17508 0.18302 0.18919 0.19021 0.21524 0.23460 0.23931 0.25012 0.25090 0.25973 0.26876 0.27541 0.29461 0.30711 0.30802 0.31202 0.32576 0.33020 0.33564 0.33639 0.34481 0.36451 0.37257 0.39469 0.39739 0.40643 0.41730 0.42483 0.44342 0.45850 0.47471 0.48643 0.50651 0.51192 0.51363 0.52967 0.53017 0.54677 0.55139 0.56154 0.56455 0.57743 0.59092 0.61315 0.62361 0.63867 0.66397 0.68293 0.68730 0.71982 0.75653 0.76857 0.77199 0.79038 0.81774 0.83289 0.83471 0.86459 0.88462 0.89005 0.89981 0.90933 0.94696 0.95638 0.97103 0.97526 0.99450 0.99526 1.04819 1.06204 1.06877 1.08224 1.13815 1.13880 1.21542 1.21906 1.25151 1.27291 1.37259 1.38695 1.49494 1.50239 1.67306 1.73728 5.09793 5.10069 5.10907 5.10948 5.18926 5.18979 7.37475 7.38448 22.34143 22.35637 22.42079 22.43565 22.50165 22.57600 22.57770 22.61612 31.44627 31.47974 31.49801 31.49988 41.52674 41.56255 191.62268 191.63499 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 S O O N N N N C C C C C C C C H H H H H H H H H H 0.227921 0.228116 -0.235704 -0.235758 -0.120670 -0.120874 -0.285566 -0.285563 -0.364412 -0.364483 0.316750 0.316992 -0.168219 -0.168304 -0.771716 -0.771828 0.274902 0.258401 0.258491 0.275215 0.296347 0.311250 0.296415 0.311166 0.260547 0.260586 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 S O O N N N N C C C C C C C C 0.227921 0.228116 -0.235704 -0.235758 -0.120670 -0.120874 -0.025018 -0.024977 0.168890 0.169222 0.316750 0.316992 -0.168219 -0.168304 -0.164119 -0.164247 0.00000 -3.32210442e-03 -2.03015945e-01 -4.13067642e-03 1.68998725e+02 -9.58262759e-02 1.66336068e+02 -3.07255833e+01 -2.48764309e-02 1.07035293e+02 -15.9068 -11.4588 -6.8277 -0.0021 -0.0018 -0.0008 24.7114 27.5397 42.0644 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 24.6971 27.1032 42.0334 73.9710 86.1872 98.3240 103.3870 114.0325 169.3686 270.6737 289.7926 330.6778 355.7710 375.0481 407.0755 426.5611 449.2397 462.2744 493.4441 556.6439 557.8260 570.9903 575.2159 603.6161 608.2780 620.4776 623.8784 719.0141 728.8326 765.2828 767.0470 772.4524 816.8114 900.7246 901.3220 905.3189 940.3289 977.4124 1056.9778 1073.2634 1084.9723 1100.9750 1126.4542 1127.9538 1164.8783 1216.5737 1231.6346 1231.9416 1305.9834 1307.0999 1329.3457 1360.3273 1368.9409 1373.4908 1421.6106 1422.8145 1429.1591 1437.9146 1608.7790 1609.6594 1661.7110 1664.9453 3043.8320 3044.8304 3052.7553 3052.8703 3113.0229 3117.6164 3128.0793 3128.1352 3443.4022 3443.5709 7.6825 9.1983 5.7940 6.2968 7.8567 3.2690 5.3768 4.4011 6.8722 5.0160 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