Gaussian 09 GINC-KIMIK2024 CBGUSER 000215461 EM64L-G09RevD.01 23-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 198.1178999999999 0 1 AuxInfo=1/0/N:14,15,13,11,8,9,10,12,7,5,6,3,4,1,2/CRV:4.3,5.3,6.3,7.3,8.3,11.2,14.1,15.1/rA:26O1O1NNNN2NC3C3C3C3C3CCCHHHHHHHHHHH/rB:;;;;;;s5;s3s6s8;s1s4s8;s5s6;s2s3s4;s7s11;s3;s4;s5;s13;s13;s14;s14;s14;s15;s15;s15;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7584.inp" -scrdir="/scratch/" chk=000215461.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 000215461 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 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 11 13 13 14 14 14 15 15 15 10 12 9 12 14 10 12 15 8 11 16 9 11 13 25 26 9 10 13 17 18 19 20 21 22 23 24 1.2138 1.2155 1.3902 1.4332 1.4828 1.4396 1.4271 1.4897 1.4065 1.3918 1.0058 1.3932 1.3746 1.4793 1.0194 1.0194 1.4209 1.4445 1.5046 1.1192 1.1192 1.1075 1.1046 1.1045 1.1067 1.1038 1.1039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 12 10 10 12 8 8 11 9 13 13 25 5 5 9 3 3 6 1 1 4 5 5 6 2 2 3 7 7 7 11 11 17 3 3 3 19 19 20 4 4 4 22 22 23 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 12 14 14 12 15 15 11 16 16 11 25 26 26 9 10 10 6 8 8 4 8 8 6 13 13 3 4 4 11 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 119.7334 120.4644 119.802 126.3798 118.2532 115.367 106.7693 123.8268 129.4039 105.1041 110.4794 110.479 106.3203 105.8915 129.9416 124.167 128.9357 120.6872 110.3771 120.5202 127.7998 111.68 111.8579 123.448 124.6941 120.3935 122.2538 117.3527 114.9933 108.1147 108.1158 109.5016 109.498 106.2498 110.0873 110.2453 110.2707 108.88 108.8537 108.4613 109.9222 110.3898 110.391 108.8966 108.906 108.2909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 14 14 9 9 14 14 9 9 9 12 12 12 12 12 15 15 10 10 15 15 10 10 10 12 12 12 11 11 16 16 8 8 16 16 11 11 9 9 25 25 25 26 26 26 5 5 10 10 5 5 9 9 5 5 5 6 6 6 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 12 12 12 12 14 14 14 14 14 14 10 10 10 10 12 12 12 12 15 15 15 15 15 15 8 8 8 8 11 11 11 11 9 9 11 11 13 13 13 13 13 13 9 9 9 9 10 10 10 10 13 13 13 13 13 13 6 8 6 8 2 4 2 4 19 20 21 19 20 21 1 8 1 8 2 3 2 3 22 23 24 22 23 24 9 10 9 10 6 13 6 13 3 8 5 13 11 17 18 11 17 18 3 6 3 6 1 4 1 4 7 17 18 7 17 18 -179.9891 0.0405 -0.1483 179.8814 179.9812 -0.0435 0.1393 -179.8854 178.9401 58.8003 -60.9366 -1.2192 -121.359 118.9042 179.9833 -0.0125 -0.0346 179.9696 -179.9944 0.0308 0.0231 -179.9517 0.4295 -119.7172 120.5887 -179.5865 60.2668 -59.4273 -0.0016 179.9954 -179.9894 0.0077 0.0034 179.9996 179.9903 -0.0135 -179.9701 0.0026 -0.0038 -179.9999 58.6743 -64.0114 -178.6439 -58.6924 178.622 63.9894 179.9747 -0.0006 -0.0225 -179.9979 0.0154 -179.9892 -179.988 0.0074 -179.9453 -58.0065 58.1173 0.0504 121.9892 -121.887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 143 156 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= 6328 NPrTT= 32733 LenC2= 5799 LenP2D= 19693. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.36D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00476 0.00545 0.00616 0.00650 0.00995 0.01155 0.01251 0.01270 0.01351 0.01424 0.01622 0.01702 0.01724 0.01752 0.01883 0.02067 0.03900 0.04622 0.06348 0.07322 0.07377 0.07564 0.07608 0.09990 0.13527 0.15491 0.15636 0.16000 0.16000 0.16000 0.16028 0.16036 0.16043 0.16221 0.20558 0.22316 0.23292 0.24444 0.25000 0.25000 0.25000 0.25025 0.25809 0.26313 0.28064 0.29813 0.31646 0.31908 0.32432 0.32903 0.33011 0.33183 0.33196 0.33261 0.33284 0.34073 0.35069 0.37366 0.38025 0.38434 0.39023 0.41385 0.41950 0.44382 0.44439 0.45699 0.46216 0.46874 0.48078 0.50216 0.73922 0.98618 RFO step: Lambda=-1.51294301D-06. 1 2 3 0.00107685 0.00000127 0.00000000 0.00000134 0.00000089 0.00000089 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 2.39984 2.38882 2.61950 2.67915 2.78855 2.72128 2.69458 2.79917 2.64464 2.62599 1.92750 2.63150 2.57508 2.77019 1.93962 1.93963 2.64781 2.71637 2.87777 2.09391 2.09390 2.07790 2.08409 2.08436 2.07837 2.08284 2.08283 2.08756 2.10677 2.08886 2.21652 2.05403 2.01263 1.87803 2.17357 2.23159 1.82541 1.96310 1.96299 1.91423 1.83061 2.28660 2.16598 2.21437 2.12169 1.94712 2.14096 2.20509 1.93714 1.94360 2.16209 2.17749 2.13003 2.11566 2.03748 2.00753 1.89755 1.89747 1.90282 1.90285 1.84910 1.87720 1.92067 1.92212 1.92408 1.92270 1.89722 1.87199 1.92111 1.92109 1.93047 1.93041 1.88909 -3.14006 0.00068 0.00147 -3.14097 3.13865 0.00166 -0.00289 -3.13988 3.12815 1.03177 -1.05949 -0.01350 -2.10988 2.08204 -3.13868 0.00194 0.00185 -3.14071 -3.14017 -0.00314 0.00246 3.13949 0.00095 -2.10027 2.10207 -3.14158 1.04039 -1.04046 0.00104 -3.13884 -3.14114 0.00217 -0.00063 -3.14130 3.14157 0.00090 3.14156 0.00076 -0.00007 3.14060 1.08791 -1.05097 -3.05642 -1.08391 3.06040 1.05495 3.14120 -0.00113 -0.00196 3.13890 -0.00235 3.14025 3.14124 0.00066 -3.12860 -0.99256 1.01861 0.01403 2.15008 -2.12194 -0.00008 -0.00036 -0.00005 0.00014 -0.00010 0.00022 0.00007 -0.00002 0.00007 -0.00001 0.00010 0.00001 -0.00009 0.00000 0.00008 0.00008 -0.00021 0.00000 0.00003 -0.00006 -0.00005 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00004 0.00011 0.00000 -0.00011 0.00008 -0.00004 -0.00004 0.00010 -0.00003 -0.00005 0.00003 -0.00005 -0.00010 0.00015 -0.00005 0.00004 0.00001 0.00010 0.00009 -0.00018 -0.00014 0.00006 0.00008 0.00017 -0.00003 -0.00014 0.00004 -0.00003 -0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00004 0.00001 -0.00004 -0.00002 -0.00001 0.00002 0.00004 0.00001 0.00004 0.00013 -0.00009 0.00013 -0.00008 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00007 -0.00001 -0.00006 -0.00001 -0.00014 0.00008 -0.00014 0.00007 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00004 -0.00004 -0.00001 -0.00001 0.00002 0.00003 0.00000 0.00000 -0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00002 -0.00001 0.00003 0.00003 0.00005 0.00003 0.00005 0.00002 -0.00004 0.00002 -0.00004 0.00002 0.00001 0.00002 0.00002 0.00002 0.00003 -0.00012 -0.00009 -0.00019 0.00030 -0.00011 0.00065 -0.00003 -0.00006 0.00008 -0.00010 0.00009 -0.00005 0.00001 0.00080 0.00035 0.00035 -0.00001 -0.00010 -0.00028 -0.00009 -0.00010 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00011 0.00022 -0.00012 0.00025 -0.00030 0.00005 -0.00012 0.00008 0.00004 -0.00007 -0.00081 -0.00076 -0.00081 0.00005 -0.00021 0.00017 -0.00023 0.00022 0.00001 -0.00012 0.00050 -0.00038 0.00014 0.00019 -0.00033 -0.00009 0.00024 -0.00015 -0.00028 -0.00021 -0.00016 0.00025 0.00032 0.00012 -0.00003 0.00012 0.00011 -0.00002 -0.00012 -0.00006 0.00001 0.00013 0.00004 -0.00016 -0.00002 -0.00001 0.00051 0.00080 0.00026 0.00055 0.00253 -0.00167 0.00278 -0.00142 -0.00033 -0.00036 -0.00043 -0.00058 -0.00061 -0.00068 -0.00160 -0.00019 -0.00153 -0.00012 -0.00274 0.00142 -0.00281 0.00135 0.00030 0.00041 0.00031 0.00036 0.00047 0.00037 -0.00087 -0.00096 -0.00023 -0.00032 0.00077 0.00030 0.00010 -0.00037 0.00000 -0.00026 -0.00031 0.00016 -0.00153 -0.00150 -0.00144 0.00076 0.00079 0.00085 0.00047 0.00071 0.00055 0.00080 0.00076 -0.00071 0.00065 -0.00082 -0.00103 -0.00131 -0.00086 -0.00156 -0.00184 -0.00139 -0.00024 -0.00046 0.00010 0.00015 -0.00010 -0.00016 0.00023 0.00006 0.00008 0.00007 0.00006 0.00004 -0.00009 -0.00072 -0.00019 -0.00019 -0.00038 0.00015 0.00028 -0.00003 -0.00001 0.00000 0.00000 -0.00003 0.00003 -0.00001 0.00001 0.00020 -0.00023 0.00003 0.00019 0.00023 -0.00043 0.00039 -0.00026 -0.00014 0.00041 0.00041 0.00031 0.00064 -0.00015 -0.00015 0.00029 0.00027 -0.00020 -0.00007 0.00038 -0.00018 -0.00019 -0.00059 -0.00002 0.00061 0.00054 -0.00024 -0.00029 0.00044 -0.00004 -0.00011 0.00003 -0.00011 -0.00026 0.00009 0.00001 -0.00011 -0.00012 0.00002 0.00010 0.00016 0.00012 0.00016 -0.00017 -0.00031 0.00004 -0.00013 0.00011 -0.00001 0.00022 0.00078 -0.00037 0.00067 -0.00048 0.00095 0.00104 0.00097 0.00106 0.00115 0.00108 0.00004 -0.00054 0.00017 -0.00040 -0.00052 0.00062 -0.00065 0.00049 -0.00083 -0.00079 -0.00102 -0.00071 -0.00067 -0.00089 0.00026 0.00033 -0.00005 0.00002 -0.00067 0.00020 -0.00034 0.00053 -0.00039 -0.00061 0.00078 -0.00010 0.00163 0.00131 0.00171 0.00021 -0.00010 0.00029 0.00001 0.00022 -0.00005 0.00015 -0.00045 0.00015 -0.00036 0.00023 0.00266 0.00294 0.00259 0.00365 0.00393 0.00357 -0.00036 -0.00054 -0.00009 0.00045 -0.00021 0.00049 0.00020 0.00000 0.00016 -0.00004 0.00015 0.00000 -0.00008 0.00008 0.00016 0.00016 -0.00039 0.00005 -0.00001 -0.00012 -0.00011 -0.00001 -0.00001 -0.00003 0.00003 0.00000 0.00001 0.00010 -0.00001 -0.00009 0.00045 -0.00006 -0.00038 0.00027 -0.00018 -0.00010 0.00034 -0.00040 -0.00045 -0.00016 -0.00010 -0.00036 0.00046 0.00004 0.00002 -0.00006 0.00026 0.00032 -0.00058 -0.00045 0.00017 0.00028 0.00045 -0.00001 -0.00044 0.00016 -0.00025 -0.00028 0.00028 0.00021 -0.00014 0.00006 0.00013 0.00001 -0.00014 -0.00010 0.00004 0.00017 0.00025 0.00020 -0.00033 -0.00033 0.00003 0.00038 0.00091 0.00024 0.00077 0.00331 -0.00203 0.00345 -0.00190 0.00062 0.00068 0.00055 0.00048 0.00054 0.00041 -0.00157 -0.00072 -0.00136 -0.00052 -0.00326 0.00204 -0.00346 0.00184 -0.00053 -0.00038 -0.00071 -0.00035 -0.00020 -0.00053 -0.00061 -0.00063 -0.00028 -0.00031 0.00009 0.00050 -0.00025 0.00016 -0.00039 -0.00087 0.00047 0.00006 0.00010 -0.00019 0.00026 0.00097 0.00069 0.00114 0.00048 0.00093 0.00050 0.00095 0.00032 -0.00056 0.00029 -0.00059 0.00164 0.00164 0.00173 0.00209 0.00209 0.00218 2.39948 2.38828 2.61941 2.67959 2.78834 2.72177 2.69478 2.79917 2.64480 2.62595 1.92765 2.63150 2.57500 2.77026 1.93978 1.93979 2.64741 2.71642 2.87777 2.09379 2.09379 2.07790 2.08408 2.08434 2.07840 2.08283 2.08284 2.08766 2.10676 2.08877 2.21696 2.05397 2.01225 1.87830 2.17339 2.23149 1.82575 1.96270 1.96254 1.91407 1.83051 2.28624 2.16643 2.21442 2.12171 1.94706 2.14122 2.20541 1.93656 1.94315 2.16226 2.17777 2.13049 2.11565 2.03704 2.00769 1.89730 1.89720 1.90310 1.90305 1.84896 1.87726 1.92079 1.92212 1.92394 1.92260 1.89726 1.87216 1.92136 1.92129 1.93014 1.93008 1.88912 -3.13968 0.00159 0.00172 -3.14020 -3.14123 -0.00038 0.00056 3.14141 3.12877 1.03245 -1.05894 -0.01302 -2.10934 2.08245 -3.14025 0.00122 0.00049 -3.14123 3.13975 -0.00110 -0.00100 3.14133 0.00042 -2.10065 2.10137 3.14125 1.04018 -1.04098 0.00043 -3.13947 -3.14142 0.00186 -0.00054 -3.14081 3.14133 0.00106 3.14117 -0.00012 0.00040 3.14066 1.08800 -1.05115 -3.05616 -1.08294 3.06109 1.05609 -3.14151 -0.00020 -0.00146 3.13985 -0.00204 3.13969 3.14153 0.00008 -3.12697 -0.99092 1.02034 0.01613 2.15217 -2.11975 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000365 0.000071 0.003823 0.001077 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.338548e-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 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 11 13 13 14 14 14 15 15 15 10 12 9 12 14 10 12 15 8 11 16 9 11 13 25 26 9 10 13 17 18 19 20 21 22 23 24 1.2699 1.2641 1.3862 1.4177 1.4756 1.44 1.4259 1.4813 1.3995 1.3896 1.02 1.3925 1.3627 1.4659 1.0264 1.0264 1.4012 1.4374 1.5229 1.1081 1.108 1.0996 1.1029 1.103 1.0998 1.1022 1.1022 -DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 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 9 9 12 10 10 12 8 8 11 9 13 13 25 5 5 9 3 3 6 1 1 4 5 5 6 2 2 3 7 7 7 11 11 17 3 3 3 19 19 20 4 4 4 22 22 23 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 12 14 14 12 15 15 11 16 16 11 25 26 26 9 10 10 6 8 8 4 8 8 6 13 13 3 4 4 11 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 119.6085 120.7089 119.6826 126.9972 117.6874 115.3154 107.6032 124.5363 127.8605 104.5885 112.4773 112.4708 109.6774 104.886 131.0126 124.1013 126.8743 121.5637 111.5619 122.6678 126.3424 110.9897 111.3603 123.8785 124.7612 122.042 121.2182 116.7392 115.0233 108.7215 108.7172 109.0235 109.025 105.9458 107.5555 110.0461 110.1292 110.2414 110.1625 108.7029 107.2571 110.0717 110.0701 110.6076 110.6041 108.2368 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0002|-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 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 12 12 14 14 9 9 14 14 9 9 9 12 12 12 12 12 15 15 10 10 15 15 10 10 10 12 12 12 11 11 16 16 8 8 16 16 11 11 9 9 25 25 25 26 26 26 5 5 10 10 5 5 9 9 5 5 5 6 6 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 11 9 9 9 9 12 12 12 12 14 14 14 14 14 14 10 10 10 10 12 12 12 12 15 15 15 15 15 15 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-0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 198.1178999999999 AuxInfo=1/0/N:14,15,13,11,8,9,10,12,7,5,6,3,4,1,2/CRV:4.3,5.3,6.3,7.3,8.3,11.2,14.1,15.1/rA:26O1O1NNNN2NC3C3C3C3C3CCCHHHHHHHHHHH/rB:;;;;;;s5;s3s6s8;s1s4s8;s5s6;s2s3s4;s7s11;s3;s4;s5;s13;s13;s14;s14;s14;s15;s15;s15;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.622935 0.000000 4.153702 2.300959 0.000000 2.306608 2.316344 2.443385 0.000000 3.093763 5.416041 3.580774 3.758793 0.000000 4.698997 4.802024 2.511619 4.156862 2.291603 0.000000 6.897282 7.710305 5.410531 6.945720 3.827767 2.919663 0.000000 2.389389 4.041837 2.442951 2.386556 1.406525 2.310514 4.734553 0.000000 3.670950 3.547280 1.390249 2.779079 2.256479 1.393190 4.278615 1.420891 0.000000 1.213765 3.655910 2.941670 1.439606 2.583380 3.693189 6.170672 1.444542 2.532009 0.000000 4.391949 5.734950 3.562609 4.559355 1.391832 1.374632 2.516541 2.246141 2.197420 3.665707 0.000000 3.638706 1.215522 1.433221 1.427064 4.203492 3.779009 6.697201 2.826320 2.442001 2.558528 4.590210 0.000000 5.641579 7.207418 4.982802 6.049434 2.551383 2.551071 1.479295 3.697564 3.660156 5.068936 1.504607 6.081598 0.000000 5.636423 2.795348 1.482839 3.809171 4.738309 3.023859 5.597573 3.804087 2.494393 4.424499 4.340292 2.522982 5.558384 0.000000 2.774056 2.732568 3.778727 1.489748 5.068985 5.646599 8.418703 3.771092 4.267287 2.514406 5.996194 2.465249 7.467495 4.987996 0.000000 3.012499 6.162125 4.497349 4.264682 1.005757 3.267512 4.330657 2.136552 3.224514 2.906576 2.173922 4.948908 2.899301 5.717516 5.408404 0.000000 5.802341 7.744125 5.586614 6.443800 2.856824 3.276106 2.114339 4.096575 4.252094 5.368156 2.154237 6.598039 1.119191 6.237840 7.806045 2.960102 0.000000 5.803128 7.743714 5.585983 6.443853 2.857469 3.275513 2.114352 4.096837 4.251791 5.368567 2.154190 6.597755 1.119190 6.237640 7.806040 2.961179 1.790582 0.000000 6.095758 2.338911 2.133896 4.003918 5.659790 4.106893 6.701091 4.576789 3.406666 4.918691 5.392479 2.583679 6.651698 1.107526 4.918341 6.606864 7.315308 7.310112 0.000000 6.113693 3.567197 2.133650 4.447252 4.896545 2.994944 5.275417 4.142667 2.797831 4.916916 4.319422 3.256543 5.392155 1.104576 5.665580 5.883072 6.219746 5.959227 1.799561 0.000000 6.111359 3.543767 2.133925 4.436320 4.913938 3.024713 5.311963 4.151672 2.812472 4.915298 4.346114 3.242081 5.423624 1.104518 5.648474 5.899079 5.986939 6.252053 1.799218 1.792407 0.000000 2.298829 3.821576 4.577641 2.137184 5.108822 6.109732 8.718339 3.983842 4.793355 2.558464 6.221583 3.401452 7.623523 5.899736 1.106654 5.240794 7.870724 7.872658 5.938623 6.535800 6.519297 0.000000 3.530794 2.724810 4.103502 2.140943 5.709097 6.120555 8.926255 4.398098 4.748207 3.242145 6.563025 2.754739 8.038050 5.160504 1.103828 6.085835 8.493331 8.301628 4.948870 5.715891 5.971484 1.798429 0.000000 3.539385 2.713394 4.099726 2.140985 5.714430 6.121183 8.928437 4.401839 4.748244 3.247503 6.566441 2.748631 8.042137 5.153294 1.103862 6.093043 8.307738 8.497446 4.946250 5.980206 5.686532 1.798563 1.789348 0.000000 7.047193 7.476344 5.198642 6.893314 4.077063 2.836630 1.019374 4.811486 4.188101 6.239847 2.743470 6.525870 2.069448 5.245750 8.370775 4.682527 2.433663 2.973890 6.330854 5.038600 4.778027 8.743080 8.927138 8.763295 0.000000 7.047936 7.476253 5.198323 6.893598 4.077599 2.836285 1.019369 4.811886 4.188087 6.240362 2.743591 6.525889 2.069441 5.245863 8.371004 4.683210 2.973870 2.433528 6.325712 4.743366 5.078336 8.744870 8.761522 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160 161 162 163 164 165 166 167 168 169 170 171 172 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.75004 -18.74864 -14.08055 -14.06655 -14.05632 -14.01762 -13.98703 -10.04262 -10.02134 -9.99356 -9.99059 -9.95780 -9.95763 -9.93700 -9.92776 -1.00619 -0.98847 -0.96384 -0.89658 -0.86016 -0.83138 -0.81804 -0.72839 -0.67681 -0.65387 -0.63897 -0.60273 -0.58310 -0.57480 -0.53177 -0.50135 -0.47421 -0.46706 -0.45063 -0.43690 -0.41475 -0.41004 -0.40925 -0.40604 -0.38776 -0.38163 -0.37525 -0.36505 -0.35625 -0.35437 -0.34577 -0.34575 -0.30039 -0.25870 -0.25557 -0.24656 -0.23593 -0.22158 -0.19926 -0.19850 -0.07298 -0.02411 -0.01436 0.03658 0.05306 0.06123 0.07572 0.08497 0.09028 0.09689 0.11013 0.12432 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6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13242 0.85926 0.96844 0.84170 1.30161 1.06866 1.04887 0.43071 0.21016 0.36976 1.13242 0.85926 0.96896 0.83629 1.14033 1.21159 1.06893 0.27324 0.35267 0.38464 1.15915 0.83109 0.81967 0.71920 0.95336 0.97230 1.16805 0.03848 0.11306 0.41126 1.15927 0.83099 0.82708 0.72189 0.96475 0.95583 1.14351 0.12073 0.07498 0.43236 1.15915 0.83108 0.83100 0.73716 0.97511 1.01849 1.12884 0.11988 0.17012 0.43333 1.15980 0.83029 0.88513 0.75710 0.91253 1.08393 0.91408 -0.02049 0.25985 0.31887 1.15940 0.83102 0.84994 0.74921 1.19139 0.90798 0.95902 0.53480 0.14794 0.15938 1.17416 0.81410 0.74453 0.34041 0.83362 0.88986 0.92040 -0.04818 -0.00001 0.23956 1.17427 0.81409 0.76395 0.32185 0.85434 0.89373 0.84254 -0.05682 0.08980 0.20515 1.17441 0.81393 0.78691 0.18025 0.88847 0.86915 0.78442 0.12364 0.08056 0.15492 1.17447 0.81408 0.77837 0.30844 0.91954 0.79979 0.80299 -0.10907 0.15108 0.20157 1.17439 0.81437 0.78643 0.14949 0.86140 0.85680 0.80802 0.07486 0.11226 0.15499 1.17427 0.81428 0.72558 0.66215 0.84324 0.85589 0.95234 0.11593 0.11563 0.24193 1.17424 0.81438 0.73382 0.71077 0.98842 0.74524 0.95488 0.19970 0.08824 0.20845 1.17424 0.81437 0.73370 0.70403 0.76869 0.95489 0.96258 0.08269 0.18983 0.21957 0.48983 0.17731 0.50574 0.25642 0.50574 0.25639 0.50032 0.22756 0.50896 0.24597 0.50914 0.24606 0.50136 0.22928 0.50829 0.24201 0.50820 0.24188 0.50655 0.21399 0.50655 0.21398 2.1271 0.1223 0.0226 2.1307 -98.6183 -88.2142 -85.4274 2.7211 0.4665 -0.5542 -7.8650 2.5391 5.3259 2.7211 0.4665 -0.5542 -82.0499 -47.9185 4.1384 32.0769 49.7541 12.3422 4.5506 -6.0323 -4.8229 5.3643 -3868.1577 -1196.9360 -143.4703 17.6741 6.3400 129.7357 -107.6989 9.5891 -99.6940 -702.0006 -512.1516 -217.1598 -39.3475 17.9588 18.5695 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 0 198.1178999999999 AuxInfo=1/0/N:14,15,13,11,8,9,10,12,7,5,6,3,4,1,2/CRV:4.3,5.3,6.3,7.3,8.3,11.2,14.1,15.1/rA:26O1O1NNNN2NC3C3C3C3C3CCCHHHHHHHHHHH/rB:;;;;;;s5;s3s6s8;s1s4s8;s5s6;s2s3s4;s7s11;s3;s4;s5;s13;s13;s14;s14;s14;s15;s15;s15;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.724120 0.000000 4.202043 2.347259 0.000000 2.379221 2.345136 2.421228 0.000000 3.108571 5.446114 3.549758 3.742813 0.000000 4.725342 4.824650 2.485403 4.126933 2.273173 0.000000 6.921031 7.737566 5.390563 6.930112 3.830419 2.927364 0.000000 2.417138 4.084092 2.432709 2.371261 1.399483 2.310090 4.745805 0.000000 3.690566 3.588099 1.386179 2.745025 2.220202 1.392531 4.282784 1.401159 0.000000 1.269942 3.696884 2.932676 1.440041 2.581666 3.683615 6.175939 1.437439 2.507568 0.000000 4.414245 5.762601 3.533502 4.540165 1.389612 1.362675 2.521217 2.250744 2.179890 3.665845 0.000000 3.711676 1.264110 1.417744 1.425908 4.183931 3.747795 6.674386 2.820344 2.423517 2.564813 4.565835 0.000000 5.673098 7.250219 4.969383 6.049918 2.570867 2.557789 1.465920 3.719648 3.663113 5.088418 1.522852 6.073571 0.000000 5.677680 2.826982 1.475638 3.783453 4.690798 2.979378 5.550204 3.784111 2.487603 4.408245 4.289137 2.501894 5.516325 0.000000 2.824215 2.726711 3.749873 1.481256 5.047909 5.608187 8.395915 3.745480 4.225091 2.500018 5.970525 2.456346 7.462570 4.958170 0.000000 3.030924 6.220419 4.489520 4.281254 1.019990 3.257739 4.319208 2.148829 3.206257 2.931235 2.170535 4.959739 2.901054 5.690179 5.421643 0.000000 5.809862 7.779277 5.565013 6.432859 2.859313 3.273416 2.102239 4.101498 4.241126 5.371936 2.155665 6.581919 1.108052 6.193179 7.789795 2.939584 0.000000 5.822109 7.775190 5.558211 6.436016 2.868619 3.264902 2.102178 4.105630 4.236829 5.379358 2.155678 6.578778 1.108043 6.180858 7.795218 2.956633 1.769222 0.000000 6.100772 2.309100 2.089358 3.934966 5.586095 4.047162 6.647836 4.522031 3.368131 4.861922 5.323615 2.516098 6.597329 1.099580 4.845903 6.554524 7.256027 7.240734 0.000000 6.143338 3.591893 2.123549 4.414758 4.842604 2.951021 5.227941 4.117616 2.790652 4.893496 4.263526 3.229922 5.342962 1.102851 5.628675 5.845172 6.168169 5.893167 1.806784 0.000000 6.144863 3.574613 2.124705 4.408571 4.857547 2.971918 5.247157 4.126697 2.802598 4.894819 4.283513 3.221416 5.366019 1.102998 5.617299 5.859618 5.930690 6.180402 1.806037 1.792488 0.000000 2.276406 3.804864 4.510228 2.090533 5.039523 6.025763 8.650158 3.904689 4.701407 2.486827 6.149086 3.363834 7.572585 5.835263 1.099826 5.205458 7.807917 7.817281 5.840020 6.460994 6.451754 0.000000 3.581454 2.693395 4.067953 2.128276 5.686356 6.076835 8.899895 4.371568 4.703574 3.228813 6.533630 2.735002 8.029308 5.122644 1.102189 6.099054 8.472654 8.288318 4.869142 5.670945 5.933094 1.810457 0.000000 3.583501 2.691666 4.066775 2.128255 5.685964 6.074668 8.893764 4.371469 4.702372 3.229431 6.531982 2.735005 8.027494 5.120897 1.102186 6.099256 8.284198 8.476868 4.872797 5.942485 5.652691 1.810416 1.786050 0.000000 7.125953 7.568950 5.250221 6.939203 4.126761 2.918002 1.026405 4.882490 4.264920 6.301946 2.801905 6.569570 2.086365 5.270382 8.407149 4.710610 2.431817 2.980879 6.349265 5.068321 4.778664 8.731589 8.962325 8.785435 0.000000 7.133738 7.561769 5.240169 6.939370 4.131458 2.905928 1.026407 4.883615 4.257992 6.305824 2.800160 6.563544 2.086292 5.253120 8.409364 4.719943 2.980990 2.433073 6.329172 4.744163 5.066527 8.737293 8.794616 8.955437 1.678244 0.000000 1.0979875 0.4123749 0.3020157 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= 167 167 167 167 167 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 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= 6328 NPrTT= 32733 LenC2= 5800 LenP2D= 19691. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.38D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 167 167 167 167 167 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -734.437465779122 -734.096321065306 0.341144713816 -734.687482011632 -0.591160946325 -734.750909338452 -0.063427326820 -734.767393947419 -0.016484608967 -734.773372438584 -0.005978491165 -734.774033012540 -0.000660573956 -734.774074579522 -0.000041566983 -734.774084349654 -0.000009770132 -734.774039319839 0.000045029815 -734.774038521143 0.000000798696 -734.774039759799 -0.000001238655 -734.774039770118 -0.000000010319 -734.774039814682 -0.000000044564 -734.774039817136 -0.000000002455 -734.774039817220 -0.000000000084 -734.774039817226 -0.000000000006 -734.774039817225 0.000000000002 -734.774039817 18 7.317162907577e+02 -3.728797608294e+03 1.255710449865e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.36847536e-01 4.81108216e-02 8.90819507e-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 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.004876574 0.079035846 0.015103663 -0.057388456 -0.034974700 -0.006667733 0.005376175 0.000268071 0.000123907 -0.001545059 -0.006508451 -0.001322778 -0.011894638 -0.024184338 -0.004624524 0.003251036 0.005210968 0.000971937 -0.002463921 0.008209564 0.001543323 -0.001820194 -0.010590765 -0.002021843 -0.000697168 0.021633017 0.004197777 0.007780823 -0.065512703 -0.012522821 -0.010316707 -0.004313216 -0.000838274 0.050721713 0.027421523 0.005260376 0.013874328 0.003707626 0.000737290 -0.001763560 -0.001961744 -0.000232070 -0.000834899 0.001715376 0.000249183 0.005139247 0.011780594 0.002253731 -0.001799145 -0.003869059 0.005158496 -0.001794681 -0.001694606 -0.006237744 0.002773323 0.006701015 0.001168760 0.000280314 0.001499152 -0.000204318 0.000328202 0.001126271 0.000593290 0.005457494 -0.004995570 -0.000905843 0.001037196 -0.001317028 -0.000929664 0.001126533 -0.001583045 0.000430936 0.000007293 -0.001561415 -0.010129362 0.000041321 -0.005242382 0.008844304 0.079035846 0.016563793 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -734.784160634121 -734.784190463986 -0.000029829866 -734.784188768579 0.000001695407 -734.784190885932 -0.000002117353 -734.784190982501 -0.000000096569 -734.784190996348 -0.000000013847 -734.784191001484 -0.000000005136 -734.784191001543 -0.000000000060 -734.784191001561 -0.000000000017 -734.784191001586 -0.000000000025 -734.784191002 10 7.315275162465e+02 -3.727003523687e+03 1.254911483829e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.750298 -18.747427 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3.909974 3.820705 4.137518 5.189711 5.194561 57.403285 57.402823 57.407656 57.393093 57.398066 57.394375 57.388923 57.395628 80.073610 80.072906 80.073961 80.072538 80.069387 105.844543 105.843045 7.315275162465D+02 PT951.900S 2017-11-23T21:21:27.000+01:00 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 O O N N N N N C C C C C C C C H H H H H H H H H H H -0.231585 -0.228339 -0.185602 -0.231379 -0.404158 -0.101085 -0.490091 0.091554 0.097096 0.143338 0.158759 0.207004 -0.501235 -0.618141 -0.604607 0.332855 0.237840 0.237872 0.272123 0.245071 0.244800 0.269356 0.249703 0.249917 0.279460 0.279476 0.00000 -14.01812 -13.98909 -10.04451 -10.02425 -9.99425 -9.99107 -9.96134 -9.95897 -9.93650 -9.92525 -0.98986 -0.96883 -0.95551 -0.89814 -0.86216 -0.83236 -0.81883 -0.73441 -0.68023 -0.65854 -0.64199 -0.60552 -0.58692 -0.57454 -0.53368 -0.50232 -0.47556 -0.47143 -0.45312 -0.43893 -0.41739 -0.41235 -0.40905 -0.40734 -0.39031 -0.38177 -0.37123 -0.36318 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13253 0.85917 0.97280 0.86597 1.30042 1.02450 1.04830 0.44728 0.22986 0.38719 1.13251 0.85919 0.97207 0.85999 1.10733 1.20322 1.07177 0.28606 0.37309 0.40182 1.15913 0.83109 0.82137 0.70726 0.95955 0.98168 1.16148 0.02990 0.10820 0.40474 1.15926 0.83099 0.82743 0.71794 0.97216 0.95616 1.13619 0.11817 0.07278 0.42740 1.15915 0.83108 0.83068 0.74052 0.97377 1.01638 1.13063 0.11089 0.17649 0.43268 1.15978 0.83028 0.88555 0.75391 0.91114 1.09187 0.91418 -0.02887 0.25621 0.31522 1.15932 0.83115 0.84119 0.73612 1.20275 0.91559 0.95550 0.54255 0.15575 0.16466 1.17414 0.81408 0.74687 0.31761 0.84155 0.89746 0.91807 -0.06151 -0.00134 0.22921 1.17425 0.81406 0.76485 0.31175 0.85536 0.89937 0.84923 -0.05519 0.09125 0.20496 1.17447 0.81396 0.78384 0.21920 0.87793 0.85634 0.77606 0.13284 0.06810 0.16586 1.17447 0.81406 0.77879 0.32030 0.92033 0.80245 0.79834 -0.10466 0.14936 0.20037 1.17443 0.81438 0.78567 0.16230 0.85575 0.84448 0.80383 0.07042 0.11743 0.16408 1.17427 0.81427 0.72731 0.65365 0.83841 0.85911 0.95823 0.11590 0.11391 0.23573 1.17423 0.81436 0.73567 0.70910 0.99511 0.74330 0.95681 0.19337 0.08456 0.20839 1.17424 0.81434 0.73574 0.70238 0.76964 0.95769 0.96497 0.07717 0.18271 0.21957 0.48353 0.17997 0.51022 0.24957 0.51018 0.24880 0.50301 0.22335 0.50932 0.24526 0.50935 0.24536 0.50402 0.22790 0.50841 0.24068 0.50839 0.24068 0.50091 0.21570 0.50083 0.21511 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 O O N N N N N C C C C C C C C H H H H H H H H H H H -0.268028 -0.267057 -0.164402 -0.218496 -0.402270 -0.089290 -0.504583 0.123853 0.090105 0.131392 0.146189 0.207233 -0.490782 -0.614884 -0.598442 0.336501 0.240210 0.241015 0.273649 0.245416 0.245295 0.268086 0.250911 0.250925 0.283384 0.284069 0.00000 1.16237395e+00 -6.04548931e-02 -1.30397907e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9545 -0.1537 -0.0331 2.9586 -97.4117 -89.9382 -85.3775 2.1022 0.3045 -0.8983 -6.5026 0.9709 5.5316 2.1022 0.3045 -0.8983 -57.7433 -51.7877 3.3631 37.8359 46.3601 11.5070 7.0786 -6.9020 -5.2137 6.1538 -3798.7267 -1222.7103 -142.9696 -1.8501 2.6196 131.3955 -111.4618 8.8191 -99.8696 -705.3685 -508.0677 -218.8703 -40.3814 18.5343 17.5606 0 -734.784191 6.02E-9 1.59E-4 -4.8344964,0.7218744,4.112622,1.562969,0.2264034,-0.667866 C01 [X(C8H11N5O2)] 1.162374 -0.0604549 -0.0130398 @ 0.000017412 -0.000064273 -0.000101984 0.000252498 0.000221219 0.000314892 0.000260657 -0.000049528 0.000130652 0.000040313 -0.000141298 0.000089413 -0.000040671 -0.000163616 -0.000130013 -0.000044154 0.000131501 0.000099240 0.000118423 0.000060863 0.000001249 -0.000210489 -0.000382854 -0.000038858 -0.000033540 0.000211940 -0.000018201 0.000156894 0.000448854 0.000312304 0.000112562 -0.000062004 0.000002562 -0.000550810 -0.000295537 -0.000705694 -0.000051493 0.000052512 0.000005876 -0.000008823 0.000091010 0.000033945 0.000048422 -0.000105188 -0.000016681 0.000031087 0.000099160 0.000004513 0.000014517 -0.000038697 0.000058655 0.000021440 -0.000042871 -0.000048469 0.000007238 0.000010346 -0.000006091 -0.000012999 -0.000012454 -0.000002356 -0.000011822 0.000008342 0.000013460 -0.000022075 0.000001962 0.000012030 -0.000017643 0.000036183 0.000004775 -0.000006512 0.000026565 -0.000005902 -0.000026777 -0.000005495 -0.000075228 -0.000043655 -0.000036643 0.000065912 198.1178999999999 AuxInfo=1/0/N:14,15,13,11,8,9,10,12,7,5,6,3,4,1,2/CRV:4.3,5.3,6.3,7.3,8.3,11.2,14.1,15.1/rA:26O1O1NNNN2NC3C3C3C3C3CCCHHHHHHHHHHH/rB:;;;;;;s5;s3s6s8;s1s4s8;s5s6;s2s3s4;s7s11;s3;s4;s5;s13;s13;s14;s14;s14;s15;s15;s15;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000215461 EM64L-G09RevD.01 23-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H11N5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.1178999999999 0 1 AuxInfo=1/0/N:14,15,13,11,8,9,10,12,7,5,6,3,4,1,2/CRV:4.3,5.3,6.3,7.3,8.3,11.2,14.1,15.1/rA:26O1O1NNNN2NC3C3C3C3C3CCCHHHHHHHHHHH/rB:;;;;;;s5;s3s6s8;s1s4s8;s5s6;s2s3s4;s7s11;s3;s4;s5;s13;s13;s14;s14;s14;s15;s15;s15;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28574.inp" -scrdir="/scratch/" chk=000215461-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 000215461 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 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000683 0.000162 0.030310 0.010184 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.584582e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1005.7803534709 172 404 172 55 55 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 0 198.1178999999999 AuxInfo=1/0/N:14,15,13,11,8,9,10,12,7,5,6,3,4,1,2/CRV:4.3,5.3,6.3,7.3,8.3,11.2,14.1,15.1/rA:26O1O1NNNN2NC3C3C3C3C3CCCHHHHHHHHHHH/rB:;;;;;;s5;s3s6s8;s1s4s8;s5s6;s2s3s4;s7s11;s3;s4;s5;s13;s13;s14;s14;s14;s15;s15;s15;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.724119 0.000000 4.202043 2.347259 0.000000 2.379221 2.345136 2.421228 0.000000 3.108570 5.446114 3.549758 3.742813 0.000000 4.725342 4.824650 2.485403 4.126933 2.273172 0.000000 6.921031 7.737566 5.390562 6.930112 3.830419 2.927364 0.000000 2.417138 4.084091 2.432708 2.371261 1.399483 2.310090 4.745806 0.000000 3.690566 3.588100 1.386179 2.745025 2.220202 1.392531 4.282783 1.401158 0.000000 1.269942 3.696884 2.932675 1.440041 2.581666 3.683614 6.175938 1.437438 2.507567 0.000000 4.414245 5.762602 3.533503 4.540166 1.389612 1.362674 2.521216 2.250744 2.179890 3.665845 0.000000 3.711676 1.264110 1.417744 1.425909 4.183932 3.747796 6.674386 2.820344 2.423518 2.564813 4.565836 0.000000 5.673098 7.250219 4.969383 6.049918 2.570866 2.557789 1.465920 3.719648 3.663112 5.088417 1.522852 6.073571 0.000000 5.677680 2.826982 1.475638 3.783453 4.690798 2.979379 5.550204 3.784111 2.487604 4.408245 4.289137 2.501894 5.516325 0.000000 2.824215 2.726711 3.749873 1.481256 5.047908 5.608187 8.395915 3.745479 4.225092 2.500018 5.970525 2.456346 7.462570 4.958170 0.000000 3.030923 6.220418 4.489520 4.281254 1.019990 3.257739 4.319208 2.148829 3.206256 2.931234 2.170535 4.959739 2.901054 5.690179 5.421642 0.000000 5.809862 7.779276 5.565013 6.432859 2.859312 3.273415 2.102239 4.101498 4.241125 5.371936 2.155665 6.581919 1.108052 6.193179 7.789794 2.939584 0.000000 5.822109 7.775189 5.558210 6.436016 2.868619 3.264901 2.102177 4.105630 4.236828 5.379357 2.155677 6.578778 1.108043 6.180857 7.795218 2.956633 1.769222 0.000000 6.100772 2.309101 2.089359 3.934967 5.586095 4.047162 6.647836 4.522031 3.368132 4.861922 5.323615 2.516099 6.597329 1.099579 4.845903 6.554524 7.256027 7.240734 0.000000 6.143337 3.591893 2.123549 4.414758 4.842603 2.951021 5.227941 4.117615 2.790652 4.893495 4.263526 3.229922 5.342962 1.102851 5.628675 5.845172 6.168168 5.893166 1.806784 0.000000 6.144863 3.574613 2.124705 4.408571 4.857547 2.971919 5.247158 4.126697 2.802598 4.894819 4.283514 3.221416 5.366020 1.102998 5.617299 5.859619 5.930690 6.180402 1.806036 1.792488 0.000000 2.276407 3.804864 4.510227 2.090533 5.039523 6.025763 8.650158 3.904689 4.701407 2.486827 6.149087 3.363833 7.572585 5.835263 1.099825 5.205458 7.807917 7.817281 5.840020 6.460994 6.451754 0.000000 3.581454 2.693395 4.067953 2.128276 5.686356 6.076835 8.899895 4.371568 4.703575 3.228813 6.533631 2.735002 8.029308 5.122644 1.102189 6.099054 8.472653 8.288317 4.869143 5.670945 5.933094 1.810457 0.000000 3.583501 2.691666 4.066775 2.128254 5.685964 6.074668 8.893764 4.371469 4.702373 3.229431 6.531982 2.735005 8.027494 5.120898 1.102186 6.099256 8.284198 8.476867 4.872798 5.942485 5.652691 1.810416 1.786050 0.000000 7.125952 7.568950 5.250221 6.939203 4.126761 2.918002 1.026405 4.882490 4.264919 6.301945 2.801904 6.569570 2.086366 5.270382 8.407148 4.710610 2.431817 2.980879 6.349265 5.068321 4.778665 8.731588 8.962324 8.785435 0.000000 7.133738 7.561769 5.240169 6.939371 4.131458 2.905928 1.026408 4.883616 4.257992 6.305823 2.800160 6.563545 2.086292 5.253120 8.409364 4.719944 2.980990 2.433073 6.329172 4.744163 5.066528 8.737293 8.794616 8.955438 1.678244 0.000000 C8H11N5O2 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 0 198.1178999999999 AuxInfo=1/0/N:14,15,13,11,8,9,10,12,7,5,6,3,4,1,2/CRV:4.3,5.3,6.3,7.3,8.3,11.2,14.1,15.1/rA:26O1O1NNNN2NC3C3C3C3C3CCCHHHHHHHHHHH/rB:;;;;;;s5;s3s6s8;s1s4s8;s5s6;s2s3s4;s7s11;s3;s4;s5;s13;s13;s14;s14;s14;s15;s15;s15;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0979876 0.4123749 0.3020157 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= 6328 NPrTT= 32733 LenC2= 5800 LenP2D= 19691. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.38D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 167 167 167 167 167 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -734.434282394394 -733.977154567663 0.457127826731 -734.504035575351 -0.526881007688 -734.774249182502 -0.270213607151 -734.776722027998 -0.002472845496 -734.783647280749 -0.006925252751 -734.784044454145 -0.000397173396 -734.784153076070 -0.000108621925 -734.784187254997 -0.000034178926 -734.784188496446 -0.000001241449 -734.784164907951 0.000023588495 -734.784164738501 0.000000169450 -734.784165168321 -0.000000429820 -734.784165207276 -0.000000038954 -734.784165229077 -0.000000021801 -734.784165232267 -0.000000003190 -734.784165232378 -0.000000000112 -734.784165232411 -0.000000000033 -734.784165232391 0.000000000020 -734.784165232 19 7.315277096622e+02 -3.727004007986e+03 1.254911779621e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383355. IVT= 109702 IEndB= 109702 NGot= 939524096 MDV= 828729514 LenX= 828729514 LenY= 828699489 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= 14878 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= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113281467. 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= 14878 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= 7.94D-15 1.23D-09 XBig12= 3.35D+02 1.04D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.94D-15 1.23D-09 XBig12= 1.90D+02 1.93D+00. 78 vectors produced by pass 2 Test12= 7.94D-15 1.23D-09 XBig12= 5.22D-01 8.23D-02. 78 vectors produced by pass 3 Test12= 7.94D-15 1.23D-09 XBig12= 3.00D-04 1.94D-03. 60 vectors produced by pass 4 Test12= 7.94D-15 1.23D-09 XBig12= 7.63D-08 2.29D-05. 13 vectors produced by pass 5 Test12= 7.94D-15 1.23D-09 XBig12= 8.11D-12 4.61D-07. 2 vectors produced by pass 6 Test12= 7.94D-15 1.23D-09 XBig12= 1.37D-15 3.41D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 387 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.353 0.501 141.409 -0.081 0.052 68.489 302.086 5.042 316.326 -0.222 0.089 108.935 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1226.200S 2017-11-23T21:26:45.000+01:00 -18.75029 -18.74743 -14.08163 -14.07170 -14.06288 -14.01811 -13.98910 -10.04449 -10.02424 -9.99425 -9.99106 -9.96134 -9.95897 -9.93650 -9.92525 -0.98986 -0.96882 -0.95551 -0.89814 -0.86215 -0.83236 -0.81884 -0.73441 -0.68022 -0.65854 -0.64199 -0.60551 -0.58692 -0.57454 -0.53368 -0.50231 -0.47556 -0.47143 -0.45311 -0.43892 -0.41739 -0.41235 -0.40904 -0.40734 -0.39031 -0.38177 -0.37123 -0.36317 -0.35677 -0.34962 -0.34668 -0.34228 -0.29930 -0.25770 -0.25765 -0.24098 -0.23551 -0.21805 -0.20222 -0.19805 -0.07727 -0.03198 -0.01694 0.03335 0.05083 0.06450 0.07225 0.08648 0.08864 0.09609 0.10802 0.12307 0.12708 0.13728 0.14224 0.15298 0.15934 0.16570 0.17093 0.17430 0.17580 0.18182 0.18446 0.19803 0.20061 0.21551 0.23577 0.24372 0.25797 0.26527 0.26899 0.27404 0.28932 0.29884 0.30541 0.31558 0.32750 0.32978 0.33665 0.33805 0.35648 0.35665 0.36494 0.37628 0.39926 0.41603 0.41706 0.43478 0.44427 0.47056 0.47209 0.47767 0.50012 0.50913 0.52924 0.53376 0.55086 0.56247 0.58001 0.58402 0.60977 0.62777 0.64201 0.69135 0.69925 0.72932 0.75988 0.77613 0.78144 0.79265 0.80064 0.81344 0.83554 0.85939 0.86526 0.88787 0.90055 0.92893 0.94330 0.96123 0.96199 0.97012 0.98880 1.04237 1.05748 1.06388 1.06467 1.08228 1.11749 1.12457 1.15418 1.18186 1.20387 1.24197 1.26722 1.38510 1.41387 1.42796 1.46324 1.50810 1.67410 1.70549 22.32515 22.38995 22.45610 22.54793 22.55469 22.57302 22.59802 22.68864 31.44212 31.45970 31.47390 31.49521 31.54714 41.54766 41.55696 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 O O N N N N N C C C C C C C C H H H H H H H H H H H -0.268064 -0.267099 -0.164556 -0.218480 -0.402277 -0.089323 -0.504557 0.124035 0.090345 0.131193 0.146030 0.207425 -0.490824 -0.614869 -0.598463 0.336517 0.240220 0.241029 0.273660 0.245390 0.245269 0.268087 0.250910 0.250922 0.283401 0.284081 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 O O N N N N N C C C C C C C C -0.268064 -0.267099 -0.164556 -0.218480 -0.065760 -0.089323 0.062925 0.124035 0.090345 0.131193 0.146030 0.207425 -0.009575 0.149450 0.171455 0.00000 1.16367019e+00 -2.47105590e-02 9.32226535e-04 1.77352869e+02 5.00769208e-01 1.41408822e+02 -8.11578977e-02 5.15646730e-02 6.84888564e+01 -21.9244 -5.2186 0.0002 0.0006 0.0009 2.5449 11.2329 72.3748 81.0904 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 -20.1400 72.3703 81.0888 112.3637 118.5630 125.9641 129.9012 180.1083 200.1298 252.7898 261.0100 291.2006 315.1981 343.6773 362.5868 385.2633 401.9682 460.5101 482.6809 541.6884 625.7183 635.7897 657.7765 687.2299 702.9837 704.8190 744.6591 763.1441 774.1717 890.8421 927.9665 961.4786 978.8107 1040.4699 1102.5866 1128.8281 1129.8225 1131.7117 1160.1151 1179.8898 1199.0193 1227.6421 1261.8567 1278.1589 1314.3804 1339.3242 1367.8627 1389.2106 1416.3478 1428.9489 1440.5401 1462.2319 1474.7357 1478.5028 1478.9902 1480.3850 1522.9911 1578.7692 1616.0767 1657.9322 1663.7674 2977.4813 3006.9827 3012.0469 3024.9671 3096.2276 3104.4463 3137.7785 3138.7010 3449.7544 3564.2642 3583.8798 2.0301 3.1920 1.0719 3.9061 4.5391 4.4119 1.1043 3.3992 3.1167 4.3703 1.7421 2.9192 3.9457 3.6955 6.3510 8.1627 7.3546 5.4698 7.6539 5.3137 5.5800 4.5494 1.9984 1.9626 2.3741 10.8974 11.2819 3.7563 3.8395 1.4127 4.3537 3.7256 6.1893 3.1384 4.3026 3.4038 1.3007 1.3016 1.2089 2.2290 2.4272 2.7819 4.8643 3.9401 2.4141 1.1998 4.3399 2.6414 1.3712 1.3827 1.6249 1.5624 1.0431 1.0852 1.0673 1.1806 3.6808 8.2304 10.5345 10.2588 1.0826 1.0601 1.0336 1.0327 1.1017 1.1026 1.1022 1.1025 1.1011 1.0460 1.0955 1.0818 0.0005 0.0098 0.0042 0.0291 0.0376 0.0412 0.0110 0.0650 0.0735 0.1645 0.0699 0.1458 0.2310 0.2572 0.4919 0.7138 0.7002 0.6834 1.0506 0.9186 1.2872 1.0835 0.5094 0.5461 0.6913 3.1895 3.6859 1.2889 1.3558 0.6605 2.2089 2.0292 3.4937 2.0018 3.0818 2.5554 0.9782 0.9822 0.9586 1.8283 2.0559 2.4702 4.5634 3.7926 2.4572 1.2680 4.7843 3.0034 1.6207 1.6635 1.9866 1.9682 1.3366 1.3977 1.3755 1.5244 5.0302 12.0868 16.2102 16.6143 1.7657 5.5372 5.5063 5.5202 5.9393 6.2276 6.2585 6.3957 6.3911 7.3345 8.2000 8.1865 0.9387 0.3819 0.0690 0.3712 5.5007 1.0510 1.1053 31.9492 1.7950 29.8745 47.3998 1.7759 11.0777 10.4363 0.0189 21.1177 1.6525 26.4523 23.2196 5.7575 0.3978 17.4048 45.5175 69.3841 188.6392 7.2021 10.0227 93.8189 131.3635 1.7723 4.6052 9.7724 26.6434 44.6043 24.4353 8.3909 0.3487 0.0680 0.0364 7.1171 75.3578 5.4542 21.4255 12.0000 117.7539 0.1490 10.7754 16.6950 13.3620 83.4146 152.4320 63.8824 18.9869 8.1184 23.1995 49.2785 79.2347 11.4312 549.0673 430.2857 24.0772 28.8571 36.0839 26.3202 15.6156 18.6929 17.3204 0.7369 0.3645 4.2185 2.9527 75.8519 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.04 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.07 0.00 0.00 0.21 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.14 0.00 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 -0.01 0.02 -0.27 -0.34 -0.02 0.28 -0.33 0.00 0.00 -0.03 -0.02 -0.01 -0.06 0.02 0.01 -0.06 0.00 0.00 0.05 -0.01 -0.01 0.05 0.01 0.01 0.05 0.08 -0.29 0.42 -0.07 0.28 0.42 0.00 0.00 0.13 0.00 0.00 -0.14 0.00 0.00 0.08 0.00 0.00 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