Gaussian 09 GINC-KIMIK2132 CBGUSER 000052956 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 246.20389999999992 0 1 AuxInfo=1/0/N:15,14,13,12,11,9,7,10,8,6,5,3,4,2,1/E:(12,13)/CRV:1.3,2.3,3.3,4.3,8.2,9.2,10.1,11.1,12.1,13.1/rA:20SSO1O1O1O1NN2NN2NC3C3C3C3HHHHH/rB:;s1;s1;;;;;s1;s8;;s1s2s8;s2s7s10;s5s7;s6s11s14;s7;s9;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23149.inp" -scrdir="/scratch/" chk=000052956.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000052956 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 32 16 16 16 16 14 14 14 14 14 12 12 12 12 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 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 (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 1 1 1 1 2 2 5 6 7 7 7 8 8 9 9 10 11 11 11 14 3 4 9 12 12 13 14 15 13 14 16 10 12 17 18 13 15 19 20 15 1.4597 1.4596 1.7107 1.7354 1.7153 1.7027 1.2194 1.2198 1.3961 1.3779 1.0167 1.3839 1.3159 1.028 1.0282 1.2986 1.3702 1.015 1.0147 1.4986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 9 12 13 13 14 10 1 1 17 8 15 15 19 1 1 2 2 2 7 5 5 7 6 6 11 1 1 1 1 1 1 2 7 7 7 8 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 4 9 12 9 12 12 13 14 16 16 12 17 18 18 13 19 20 20 2 8 8 7 10 10 7 15 15 11 14 14 119.3204 108.5447 108.784 108.4425 108.9177 101.3345 86.0693 125.4273 115.2054 119.367 111.747 116.7759 116.9224 112.5049 110.7991 122.2833 121.033 116.6836 118.8629 126.35 114.7872 115.8559 116.5974 127.5467 131.9238 116.4376 111.6311 128.0269 118.7465 113.219 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 12 12 3 3 4 4 9 9 13 13 12 12 14 14 16 16 13 13 16 16 12 10 10 8 8 19 19 20 20 5 5 7 7 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 7 7 7 7 7 7 7 7 8 8 8 10 10 11 11 11 11 14 14 14 14 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 10 12 12 13 13 15 15 15 15 15 15 15 15 17 18 17 18 17 18 2 8 2 8 2 8 1 8 7 10 2 10 2 10 5 15 5 15 13 1 2 2 7 6 14 6 14 6 11 6 11 40.7698 178.2546 -90.252 47.2328 155.2032 -67.312 -155.7076 24.2589 -24.1523 155.8142 90.0378 -89.9958 179.9781 0.0079 179.9348 -0.0152 -179.9309 0.0127 0.2623 -179.7941 -0.0162 -178.958 179.7833 0.8414 -0.0115 -179.9674 0.0003 0.0183 -179.9249 179.4795 0.5002 -0.5543 -179.5335 -89.9978 89.0851 89.1229 -91.7942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 120 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 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 29731 LenC2= 4937 LenP2D= 15760. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.07D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00184 0.01036 0.01204 0.01612 0.01800 0.02024 0.02083 0.02119 0.02628 0.03172 0.03184 0.03533 0.04237 0.04888 0.09393 0.10627 0.12095 0.13410 0.14054 0.15865 0.15955 0.16415 0.17437 0.17737 0.20987 0.21919 0.23722 0.24553 0.25006 0.25105 0.25400 0.25741 0.26968 0.28574 0.29888 0.32074 0.32695 0.33599 0.42646 0.43098 0.44653 0.45137 0.45259 0.46467 0.48043 0.50507 0.52388 0.55820 0.59776 0.65399 0.91346 0.95158 0.95663 RFO step: Lambda=-1.23987574D-07. 1 2 3 0.00225984 0.00000297 0.00000000 0.00000218 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.05631 3.06863 3.44002 3.58431 3.42615 3.51638 2.36828 2.40186 2.61050 2.64549 1.95773 2.65514 2.48250 1.94936 1.95027 2.53474 2.57234 1.93318 1.92582 2.93521 2.14990 1.94001 1.89966 1.85029 1.84169 1.73569 1.43818 2.23534 2.10424 1.94361 1.97262 1.92956 1.90731 2.00662 1.95370 2.07266 2.10103 2.10950 2.09773 2.13536 2.05004 2.08249 2.01023 2.19045 2.24211 2.14959 1.89148 2.21455 2.10236 1.96628 -0.34123 1.88416 -2.71808 -0.49270 1.65802 -2.39979 -2.43844 0.71560 -0.09933 3.05471 1.81462 -1.31452 -3.13194 -0.00220 -3.13444 0.00200 3.10188 -0.03398 -0.03686 3.11047 0.00023 -3.14051 3.13918 -0.00156 -0.00026 3.13142 0.00196 -0.00147 3.13460 3.14065 -0.00053 0.00079 -3.14040 3.13851 -0.00346 -0.00388 3.13733 0.00009 0.00008 0.00006 -0.00008 0.00002 -0.00006 0.00004 0.00000 0.00003 0.00001 -0.00004 0.00006 0.00000 0.00000 0.00001 0.00004 0.00002 0.00000 0.00001 0.00001 -0.00003 0.00003 0.00003 -0.00002 0.00001 -0.00003 0.00003 0.00002 -0.00006 0.00004 -0.00001 0.00004 -0.00005 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00003 0.00000 -0.00003 0.00004 -0.00002 -0.00002 0.00004 -0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00025 0.00012 0.00053 -0.00009 0.00016 -0.00023 0.00004 0.00001 0.00007 -0.00004 0.00000 -0.00002 0.00000 0.00010 0.00014 -0.00002 -0.00001 0.00001 0.00001 0.00014 0.00028 0.00020 -0.00019 -0.00049 -0.00007 0.00027 0.00003 0.00007 -0.00010 0.00003 -0.00005 -0.00008 -0.00081 -0.00054 0.00007 -0.00006 0.00008 -0.00002 -0.00032 0.00038 -0.00006 0.00012 0.00000 -0.00012 0.00009 -0.00010 0.00000 0.00005 -0.00001 -0.00003 0.00163 0.00027 0.00151 0.00015 0.00162 0.00026 -0.00076 -0.00065 -0.00059 -0.00048 -0.00104 -0.00093 -0.00002 -0.00012 0.00000 0.00012 -0.00166 -0.00179 -0.00092 -0.00105 0.00049 0.00038 -0.00020 -0.00030 0.00001 -0.00001 0.00010 -0.00010 0.00003 -0.00007 -0.00008 -0.00004 -0.00005 0.00089 0.00090 0.00099 0.00100 0.00001 0.00003 0.00035 -0.00018 0.00000 -0.00007 0.00000 -0.00001 0.00000 0.00000 -0.00005 0.00007 -0.00001 0.00002 0.00003 0.00005 0.00002 0.00000 0.00000 -0.00004 -0.00018 0.00001 0.00027 0.00007 0.00003 -0.00021 -0.00001 0.00001 -0.00014 0.00013 0.00002 -0.00014 -0.00022 -0.00015 -0.00008 0.00004 -0.00002 -0.00002 -0.00003 0.00003 0.00001 0.00001 0.00006 -0.00007 0.00009 0.00001 -0.00010 0.00010 -0.00006 -0.00004 0.00067 0.00021 0.00086 0.00040 0.00088 0.00042 -0.00104 -0.00096 -0.00105 -0.00097 -0.00105 -0.00096 0.00027 0.00019 -0.00019 0.00002 -0.00112 -0.00136 -0.00132 -0.00156 -0.00023 -0.00007 -0.00004 0.00011 0.00035 -0.00043 -0.00035 -0.00021 0.00002 -0.00001 0.00001 -0.00008 -0.00005 -0.00007 -0.00009 -0.00021 -0.00024 0.00025 0.00015 0.00088 -0.00027 0.00015 -0.00029 0.00005 0.00000 0.00007 -0.00005 -0.00005 0.00005 -0.00001 0.00012 0.00017 0.00003 0.00001 0.00001 0.00001 0.00010 0.00010 0.00020 0.00008 -0.00042 -0.00004 0.00007 0.00003 0.00008 -0.00024 0.00016 -0.00003 -0.00021 -0.00103 -0.00070 -0.00001 -0.00002 0.00006 -0.00004 -0.00035 0.00040 -0.00006 0.00013 0.00006 -0.00019 0.00019 -0.00009 -0.00010 0.00015 -0.00008 -0.00007 0.00230 0.00049 0.00236 0.00055 0.00250 0.00068 -0.00180 -0.00161 -0.00165 -0.00146 -0.00208 -0.00189 0.00025 0.00007 -0.00019 0.00014 -0.00278 -0.00315 -0.00224 -0.00261 0.00026 0.00031 -0.00024 -0.00019 0.00036 -0.00044 -0.00025 -0.00031 0.00005 -0.00008 -0.00007 -0.00012 -0.00011 0.00082 0.00081 0.00077 0.00076 3.05657 3.06878 3.44090 3.58404 3.42630 3.51609 2.36833 2.40186 2.61057 2.64544 1.95768 2.65519 2.48250 1.94949 1.95044 2.53477 2.57235 1.93319 1.92582 2.93530 2.14999 1.94021 1.89974 1.84987 1.84165 1.73576 1.43821 2.23542 2.10399 1.94377 1.97260 1.92935 1.90628 2.00592 1.95369 2.07263 2.10109 2.10946 2.09738 2.13576 2.04998 2.08262 2.01029 2.19026 2.24230 2.14950 1.89139 2.21470 2.10228 1.96621 -0.33893 1.88464 -2.71572 -0.49215 1.66051 -2.39910 -2.44024 0.71400 -0.10098 3.05325 1.81254 -1.31641 -3.13170 -0.00213 -3.13463 0.00214 3.09910 -0.03713 -0.03910 3.10786 0.00049 -3.14020 3.13894 -0.00175 0.00010 3.13098 0.00170 -0.00178 3.13465 3.14058 -0.00060 0.00067 -3.14050 3.13933 -0.00265 -0.00311 3.13810 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000027 0.008062 0.002260 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.329929e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 1 2 2 5 6 7 7 7 8 8 9 9 10 11 11 11 14 3 4 9 12 12 13 14 15 13 14 16 10 12 17 18 13 15 19 20 15 1.6173 1.6238 1.8204 1.8967 1.813 1.8608 1.2532 1.271 1.3814 1.3999 1.036 1.405 1.3137 1.0316 1.032 1.3413 1.3612 1.023 1.0191 1.5532 -DE/DX = 0.0001|-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 = 0.0|-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 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 3 3 3 4 4 9 12 13 13 14 10 1 1 17 8 15 15 19 1 1 2 2 2 7 5 5 7 6 6 11 1 1 1 1 1 1 2 7 7 7 8 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 4 9 12 9 12 12 13 14 16 16 12 17 18 18 13 19 20 20 2 8 8 7 10 10 7 15 15 11 14 14 123.1799 111.1542 108.8425 106.0138 105.5213 99.448 82.4016 128.0755 120.5639 111.3604 113.0231 110.5557 109.2807 114.9708 111.9388 118.7546 120.3801 120.8652 120.1908 122.3469 117.4586 119.3181 115.1777 125.5034 128.4635 123.1626 108.3739 126.8843 120.4561 112.6596 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 3 3 4 4 12 12 3 3 4 4 9 9 13 13 12 12 14 14 16 16 13 13 16 16 12 10 10 8 8 19 19 20 20 5 5 7 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 7 7 7 7 7 7 7 7 8 8 8 10 10 11 11 11 11 14 14 14 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 10 12 12 13 13 15 15 15 15 15 15 15 17 18 17 18 17 18 2 8 2 8 2 8 1 8 7 10 2 10 2 10 5 15 5 15 13 1 2 2 7 6 14 6 14 6 11 6 -19.5509 107.9542 -155.7346 -28.2295 94.9973 -137.4976 -139.7123 41.001 -5.6914 175.0219 103.9703 -75.3165 -179.4471 -0.1262 -179.5902 0.1144 177.7248 -1.9469 -2.1118 178.2166 0.0129 -179.9381 179.8618 -0.0892 -0.015 179.4174 0.1122 -0.084 179.5996 179.9463 -0.0303 0.0451 -179.9314 179.8234 -0.1983 -0.2223 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 246.20389999999992 AuxInfo=1/0/N:15,14,13,12,11,9,7,10,8,6,5,3,4,2,1/E:(12,13)/CRV:1.3,2.3,3.3,4.3,8.2,9.2,10.1,11.1,12.1,13.1/rA:20SSO1O1O1O1NN2NN2NC3C3C3C3HHHHH/rB:;s1;s1;;;;;s1;s8;;s1s2s8;s2s7s10;s5s7;s6s11s14;s7;s9;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.971164 0.000000 1.459738 4.141618 0.000000 1.459649 3.098241 2.519563 0.000000 6.855487 4.681215 7.387631 7.523003 0.000000 8.288969 5.503573 9.091074 8.452437 3.040324 0.000000 5.349013 2.630915 6.237848 5.688624 2.372949 3.076893 0.000000 2.729509 2.562542 3.045482 3.825106 4.380152 6.412679 3.568899 0.000000 1.710681 3.671683 2.577919 2.576211 7.383781 8.980495 5.918394 3.473868 0.000000 3.919591 2.562276 4.396059 4.788750 3.006664 5.128319 2.417655 1.383943 4.569880 0.000000 8.318021 5.546459 9.258160 8.640749 3.065892 2.329140 3.132636 6.436536 8.563515 5.155081 0.000000 1.735390 1.715334 2.602655 2.604735 5.123896 6.654314 3.690596 1.315899 2.665506 2.235257 6.684921 0.000000 4.036629 1.702690 4.862214 4.554497 3.010754 4.386963 1.396122 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4.042982 4.384223 6.255319 3.607708 0.000000 1.820380 4.085872 2.838047 2.753475 7.514347 8.671574 6.257608 3.441917 0.000000 4.082518 2.717602 4.629796 5.051919 2.996142 5.041168 2.420670 1.405039 4.638332 0.000000 9.187032 6.396756 9.914649 9.622641 2.770956 2.354836 3.609126 6.818813 9.694253 5.425848 0.000000 1.896734 1.813041 2.862667 2.807648 5.172108 6.306512 3.779929 1.313684 2.836360 2.267967 7.298656 0.000000 4.300215 1.860789 5.158487 4.850108 3.033242 4.000799 1.381415 2.276298 4.966992 1.341325 4.888100 2.420219 0.000000 6.781395 4.168891 7.504565 7.322551 1.253242 2.455481 1.399931 4.402708 7.324511 3.023975 2.427880 4.886997 2.500673 0.000000 8.030886 5.115660 8.860050 8.357784 2.472412 1.271012 2.396499 5.854785 8.585266 4.515441 1.361224 6.168674 3.751920 1.553244 0.000000 6.028330 2.912775 7.044741 6.142988 3.213194 2.048081 1.035984 4.377682 6.681489 3.340101 3.675425 4.284097 2.106424 2.022268 2.323375 0.000000 2.386750 4.802474 2.848567 3.610776 7.675542 9.219235 6.714114 3.565240 1.031559 4.820194 10.026786 3.311815 5.397907 7.651441 9.003512 7.258507 0.000000 2.370563 4.632173 3.415254 2.741064 8.401978 9.281759 6.986249 4.406493 1.032037 5.561428 10.459840 3.640111 5.744978 8.123349 9.303448 7.299603 1.740137 0.000000 9.229870 6.671148 9.834708 9.829190 2.351561 3.241280 3.871913 6.682175 9.696987 5.278514 1.022996 7.334097 4.994463 2.509755 2.058938 4.189316 9.926821 10.525600 0.000000 10.081791 7.185883 10.852703 10.428300 3.788715 2.643054 4.456413 7.789942 10.593112 6.406479 1.019098 8.206071 5.786329 3.387241 2.072346 4.349115 10.963314 11.324172 1.776165 0.000000 1.5005246 0.1854717 0.1724484 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= 166 166 166 166 166 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 29731 LenC2= 4814 LenP2D= 15293. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.65D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 164 164 164 164 164 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1524.16870054301 -1522.12709937704 2.041601165961 -1523.51796500912 -1.390865632076 -1524.17326697682 -0.655301967697 -1524.79470094831 -0.621433971495 -1524.79368572970 0.001015218612 -1524.80872417017 -0.015038440472 -1524.86671608321 -0.057991913041 -1524.86889484858 -0.002178765368 -1524.86908427506 -0.000189426481 -1524.86915252433 -0.000068249265 -1524.86916085826 -0.000008333928 -1524.86894503881 0.000215819441 -1524.86894412151 0.000000917307 -1524.86894524569 -0.000001124186 -1524.86894528485 -0.000000039154 -1524.86894532151 -0.000000036659 -1524.86894532449 -0.000000002984 -1524.86894532455 -0.000000000056 -1524.86894532456 -0.000000000015 -1524.86894532457 -0.000000000005 -1524.86894532 21 1.522200889523e+03 -6.094471043765e+03 1.799333058525e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124200186. IVT= 113982 IEndB= 113982 NGot= 4160749568 MDV= 4039321911 LenX= 4039321911 LenY= 4039290494 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.49247161e-01 -2.64238069e+00 2.87199734e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 8 8 8 8 7 7 7 7 7 6 6 6 6 1 1 1 1 1 0.030372907 0.023165682 0.084905056 -0.014855795 -0.081073980 -0.003649642 -0.080014746 0.124186001 -0.054170888 -0.011724543 -0.152040552 -0.071885188 -0.015790479 0.055013138 0.001236190 0.033946900 -0.021014080 -0.051916574 -0.027305448 0.010367550 0.000864319 -0.011912150 0.017996170 0.001841545 -0.008676022 -0.005148784 0.045890420 -0.002222981 0.045798528 0.000082318 0.006256077 -0.008647898 0.008126491 0.026165290 0.024359773 0.002915314 0.054781065 -0.012588517 0.000087265 0.022447821 -0.028270403 0.004853016 -0.017244467 0.001457200 0.040286497 0.007339936 -0.004284297 -0.001788521 0.002202823 0.006177764 -0.004021868 0.001666998 0.001793911 -0.003445595 -0.002399596 0.004266198 0.002037769 0.006966411 -0.001513403 -0.002247925 0.152040552 0.038722659 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1524.98082933087 -1524.98086469716 -0.000035366283 -1524.98085966720 0.000005029955 -1524.98086535201 -0.000005684807 -1524.98086545252 -0.000000100509 -1524.98086547956 -0.000000027046 -1524.98086549251 -0.000000012945 -1524.98086549287 -0.000000000364 -1524.98086549296 -0.000000000088 -1524.98086549294 0.000000000018 -1524.98086549 10 1.519954250784e+03 -5.986301562050e+03 1.747435508204e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124200186. IVT= 113982 IEndB= 113982 NGot= 4160749568 MDV= 4039321911 LenX= 4039321911 LenY= 4039290494 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.342436 -88.177995 -18.799488 -18.794754 -18.792169 -18.789147 -14.100455 -14.085793 -14.075110 -14.067734 -14.053957 -10.059645 -10.053869 -10.051477 -10.021839 -7.932513 -7.778224 -5.951844 -5.950932 -5.950198 -5.799615 -5.796452 -5.789440 -1.020699 -1.012584 -0.998011 -0.990114 -0.924110 -0.912060 -0.877426 -0.845104 -0.804800 -0.781678 -0.687387 -0.676812 -0.611756 -0.596994 -0.552024 -0.538109 -0.524648 -0.504334 -0.488512 -0.475057 -0.455986 -0.451707 -0.429173 -0.425050 -0.421232 -0.413601 -0.391446 -0.381774 -0.339036 -0.316905 -0.301798 -0.298509 -0.293339 -0.279337 -0.275159 -0.269800 -0.268435 -0.261725 -0.259596 -0.252059 -0.237382 -0.138151 -0.116588 -0.106433 -0.080335 -0.063815 -0.057491 -0.036192 -0.006130 0.005459 0.030182 0.033685 0.043520 0.065278 0.085220 0.106542 0.123955 0.126079 0.149313 0.175512 0.203229 0.221034 0.227061 0.245803 0.253495 0.262296 0.290576 0.293958 0.307154 0.324150 0.340100 0.346753 0.353002 0.374110 0.403740 0.408466 0.414980 0.420262 0.428560 0.430838 0.443766 0.449306 0.456332 0.477550 0.490747 0.496644 0.511346 0.516954 0.527413 0.541261 0.554260 0.565464 0.573009 0.584874 0.598672 0.615678 0.629437 0.675533 0.699908 0.702366 0.726300 0.734427 0.740639 0.753062 0.766557 0.780875 0.789110 0.799468 0.831157 0.846283 0.852296 0.858532 0.876470 0.884138 0.910688 0.923074 0.937213 0.960613 1.020404 1.047384 1.077184 1.087530 1.258172 1.309806 1.354432 1.371140 1.445109 1.468126 1.590814 1.666706 4.998100 5.021862 5.031824 5.034786 5.059364 5.139392 7.288665 7.403066 22.298964 22.367812 22.392601 22.477736 31.348970 31.389372 31.402870 31.426037 31.476045 41.396971 41.405313 41.483192 41.507200 191.527072 191.661065 121.098502 121.095959 29.116867 29.118524 29.118855 29.117666 22.044059 22.046848 22.046831 22.045536 22.047432 15.956855 15.957143 15.955746 15.952120 18.408723 18.393846 17.471489 17.476816 17.478122 17.457020 17.460646 17.472455 2.331077 2.473434 2.142491 2.624909 2.130393 2.851518 2.182408 2.113069 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charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S S O O O O N N N N N C C C C H H H H H 1.001811 0.370149 -0.484958 -0.528675 -0.166009 -0.261771 -0.343796 0.066381 -0.716044 -0.011069 -0.577954 -0.319566 -0.086341 0.112694 0.138175 0.380906 0.344429 0.355833 0.371768 0.354037 0.00000 1.67701905e+00 -8.64790285e-01 1.04554140e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2626 -2.1981 2.6575 5.4830 -71.2446 -115.1123 -103.2800 7.6681 -13.0517 -4.5145 25.3010 -18.5667 -6.7344 7.6681 -13.0517 -4.5145 299.6925 74.9122 -28.9854 44.2187 29.9763 123.4071 42.3804 27.4930 -6.6927 -1.2579 -4728.9766 -707.6175 -375.6484 290.7102 -468.2887 86.1084 -90.2816 -221.7580 -72.4352 -1358.6285 -1102.5790 -182.7103 -68.2591 -94.2915 -6.6027 0 -1524.9808655 8.732E-9 4.592E-5 18.8106888,-13.8038634,-5.0068254,5.7010426,-9.7035997,-3.3563834 C01 [X(C4H5N5O4S2)] 1.6770191 -0.8647903 1.0455414 @ 0.000159748 0.000024039 0.000039365 0.000046475 0.000041832 0.000007908 -0.000046331 0.000058830 -0.000057605 -0.000029506 -0.000065547 -0.000042486 0.000028512 0.000039120 0.000015570 -0.000022805 0.000006163 -0.000002627 0.000105994 -0.000019844 0.000014221 -0.000047639 0.000005177 -0.000028923 0.000028233 0.000007610 0.000063557 0.000058512 0.000012636 0.000057445 -0.000011194 0.000021764 0.000011234 -0.000115536 0.000006598 0.000019098 -0.000070195 -0.000104487 -0.000088669 -0.000049000 0.000003838 -0.000016319 0.000035410 -0.000025772 -0.000021485 -0.000056433 0.000012123 0.000027631 -0.000018093 -0.000017880 0.000012883 -0.000009240 -0.000006669 -0.000024947 0.000005619 -0.000000636 0.000005397 0.000007468 0.000001105 0.000008753 246.20389999999992 AuxInfo=1/0/N:15,14,13,12,11,9,7,10,8,6,5,3,4,2,1/E:(12,13)/CRV:1.3,2.3,3.3,4.3,8.2,9.2,10.1,11.1,12.1,13.1/rA:20SSO1O1O1O1NN2NN2NC3C3C3C3HHHHH/rB:;s1;s1;;;;;s1;s8;;s1s2s8;s2s7s10;s5s7;s6s11s14;s7;s9;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000052956 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C4H5N5O4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.20389999999992 0 1 AuxInfo=1/0/N:15,14,13,12,11,9,7,10,8,6,5,3,4,2,1/E:(12,13)/CRV:1.3,2.3,3.3,4.3,8.2,9.2,10.1,11.1,12.1,13.1/rA:20SSO1O1O1O1NN2NN2NC3C3C3C3HHHHH/rB:;s1;s1;;;;;s1;s8;;s1s2s8;s2s7s10;s5s7;s6s11s14;s7;s9;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25055.inp" -scrdir="/scratch/" chk=000052956-Freq.chk nprocshared=8 mem=31GB #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 000052956 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 32 16 16 16 16 14 14 14 14 14 12 12 12 12 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 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 (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| 0.000147 0.000043 0.072907 0.025888 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.528855e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1193.9309287395 176 404 176 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.20389999999992 AuxInfo=1/0/N:15,14,13,12,11,9,7,10,8,6,5,3,4,2,1/E:(12,13)/CRV:1.3,2.3,3.3,4.3,8.2,9.2,10.1,11.1,12.1,13.1/rA:20SSO1O1O1O1NN2NN2NC3C3C3C3HHHHH/rB:;s1;s1;;;;;s1;s8;;s1s2s8;s2s7s10;s5s7;s6s11s14;s7;s9;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.216116 0.000000 1.617330 4.421839 0.000000 1.623850 3.246742 2.850831 0.000000 7.045097 4.873094 7.564711 7.828262 0.000000 8.074778 4.948074 9.050167 8.153029 3.593306 0.000000 5.634707 2.808593 6.515454 6.017830 2.390191 2.649040 0.000000 2.826608 2.685030 3.279808 4.042982 4.384223 6.255319 3.607707 0.000000 1.820380 4.085872 2.838047 2.753474 7.514347 8.671574 6.257608 3.441917 0.000000 4.082518 2.717602 4.629796 5.051919 2.996143 5.041169 2.420670 1.405038 4.638332 0.000000 9.187032 6.396755 9.914649 9.622640 2.770956 2.354836 3.609126 6.818813 9.694252 5.425848 0.000000 1.896734 1.813041 2.862667 2.807648 5.172108 6.306512 3.779929 1.313684 2.836361 2.267966 7.298655 0.000000 4.300215 1.860789 5.158487 4.850108 3.033242 4.000799 1.381415 2.276298 4.966993 1.341326 4.888099 2.420219 0.000000 6.781395 4.168891 7.504565 7.322550 1.253241 2.455482 1.399931 4.402708 7.324511 3.023975 2.427879 4.886997 2.500673 0.000000 8.030886 5.115659 8.860050 8.357784 2.472411 1.271012 2.396499 5.854785 8.585265 4.515441 1.361224 6.168673 3.751920 1.553244 0.000000 6.028330 2.912774 7.044741 6.142988 3.213194 2.048082 1.035984 4.377681 6.681488 3.340101 3.675425 4.284097 2.106424 2.022269 2.323375 0.000000 2.386749 4.802474 2.848567 3.610776 7.675542 9.219236 6.714113 3.565240 1.031560 4.820193 10.026785 3.311815 5.397908 7.651440 9.003512 7.258507 0.000000 2.370563 4.632174 3.415254 2.741064 8.401978 9.281760 6.986250 4.406494 1.032037 5.561428 10.459839 3.640112 5.744978 8.123349 9.303448 7.299603 1.740137 0.000000 9.229871 6.671147 9.834709 9.829190 2.351561 3.241280 3.871914 6.682175 9.696987 5.278515 1.022996 7.334097 4.994462 2.509756 2.058939 4.189316 9.926821 10.525600 0.000000 10.081792 7.185883 10.852703 10.428300 3.788715 2.643054 4.456414 7.789942 10.593112 6.406480 1.019099 8.206071 5.786329 3.387242 2.072347 4.349116 10.963314 11.324173 1.776165 0.000000 C4H5N5O4S2 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 0 246.20389999999992 AuxInfo=1/0/N:15,14,13,12,11,9,7,10,8,6,5,3,4,2,1/E:(12,13)/CRV:1.3,2.3,3.3,4.3,8.2,9.2,10.1,11.1,12.1,13.1/rA:20SSO1O1O1O1NN2NN2NC3C3C3C3HHHHH/rB:;s1;s1;;;;;s1;s8;;s1s2s8;s2s7s10;s5s7;s6s11s14;s7;s9;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 1.5005245 0.1854717 0.1724484 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 29731 LenC2= 4814 LenP2D= 15293. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.65D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 164 164 164 164 164 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1524.26226587675 -1521.83093137894 2.431334497811 -1523.32784956775 -1.496918188807 -1524.03627201723 -0.708422449487 -1524.76223241342 -0.725960396187 -1524.85822020911 -0.095987795694 -1524.92062788478 -0.062407675672 -1524.97649436450 -0.055866479719 -1524.97926502986 -0.002770665355 -1524.98060568088 -0.001340651022 -1524.98081425487 -0.000208573986 -1524.98082497906 -0.000010724190 -1524.98082693929 -0.000001960232 -1524.98088840194 -0.000061462653 -1524.98088798629 0.000000415654 -1524.98088843642 -0.000000450131 -1524.98088855514 -0.000000118724 -1524.98088858126 -0.000000026114 -1524.98088858255 -0.000000001291 -1524.98088858301 -0.000000000462 -1524.98088858302 -0.000000000008 -1524.98088858303 -0.000000000013 -1524.98088858 22 1.519954134029e+03 -5.986301179531e+03 1.747435228179e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200470. IVT= 114266 IEndB= 114266 NGot= 4160749568 MDV= 4039321627 LenX= 4039321627 LenY= 4039290210 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= 15576 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 4160749188 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124092504. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.14D-14 1.59D-09 XBig12= 4.92D+02 1.20D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.14D-14 1.59D-09 XBig12= 3.30D+02 2.73D+00. 60 vectors produced by pass 2 Test12= 1.14D-14 1.59D-09 XBig12= 2.21D+00 2.45D-01. 60 vectors produced by pass 3 Test12= 1.14D-14 1.59D-09 XBig12= 5.32D-03 8.93D-03. 58 vectors produced by pass 4 Test12= 1.14D-14 1.59D-09 XBig12= 3.51D-06 2.15D-04. 18 vectors produced by pass 5 Test12= 1.14D-14 1.59D-09 XBig12= 5.49D-10 3.03D-06. 4 vectors produced by pass 6 Test12= 1.14D-14 1.59D-09 XBig12= 1.30D-13 5.98D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 320 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.949 8.591 132.167 1.115 0.905 73.969 376.318 35.074 419.067 -16.205 13.221 151.064 (Enter /mnt/data/applications/G09/g09/l716.exe) PT556S 2017-05-18T03:03:16.000+02:00 -88.34244 -88.17800 -18.79949 -18.79475 -18.79217 -18.78915 -14.10046 -14.08580 -14.07510 -14.06774 -14.05395 -10.05965 -10.05388 -10.05147 -10.02185 -7.93251 -7.77823 -5.95184 -5.95093 -5.95020 -5.79962 -5.79646 -5.78945 -1.02070 -1.01258 -0.99801 -0.99012 -0.92411 -0.91206 -0.87743 -0.84510 -0.80480 -0.78168 -0.68739 -0.67681 -0.61176 -0.59700 -0.55203 -0.53811 -0.52465 -0.50433 -0.48851 -0.47506 -0.45599 -0.45171 -0.42917 -0.42505 -0.42124 -0.41360 -0.39145 -0.38178 -0.33904 -0.31691 -0.30180 -0.29851 -0.29334 -0.27934 -0.27516 -0.26980 -0.26844 -0.26172 -0.25960 -0.25206 -0.23739 -0.13816 -0.11659 -0.10643 -0.08034 -0.06382 -0.05749 -0.03620 -0.00613 0.00545 0.03018 0.03368 0.04352 0.06527 0.08522 0.10654 0.12395 0.12607 0.14932 0.17548 0.20324 0.22103 0.22702 0.24579 0.25348 0.26225 0.29058 0.29391 0.30713 0.32412 0.34007 0.34678 0.35301 0.37409 0.40372 0.40848 0.41497 0.42024 0.42854 0.43085 0.44376 0.44930 0.45632 0.47754 0.49076 0.49665 0.51135 0.51695 0.52741 0.54127 0.55425 0.56546 0.57301 0.58487 0.59865 0.61567 0.62945 0.67553 0.69990 0.70235 0.72629 0.73442 0.74064 0.75307 0.76657 0.78087 0.78909 0.79948 0.83117 0.84629 0.85229 0.85853 0.87647 0.88413 0.91065 0.92304 0.93719 0.96058 1.02033 1.04737 1.07714 1.08752 1.25818 1.30979 1.35441 1.37113 1.44509 1.46812 1.59078 1.66670 4.99810 5.02186 5.03182 5.03479 5.05936 5.13941 7.28866 7.40306 22.29896 22.36782 22.39259 22.47773 31.34898 31.38937 31.40287 31.42603 31.47604 41.39697 41.40531 41.48319 41.50720 191.52707 191.66106 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 S S O O O O N N N N N C C C C H H H H H 1.001801 0.370100 -0.484957 -0.528665 -0.165979 -0.261699 -0.343828 0.066368 -0.716009 -0.011121 -0.577890 -0.319591 -0.086171 0.112630 0.138034 0.380923 0.344423 0.355819 0.371772 0.354038 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S S O O O O N N N N N C C C C 1.001801 0.370100 -0.484957 -0.528665 -0.165979 -0.261699 0.037095 0.066368 -0.015766 -0.011121 0.147920 -0.319591 -0.086171 0.112630 0.138034 0.00000 -1.75987981e+00 3.56951603e-01 1.19549498e+00 2.32949115e+02 8.59120251e+00 1.32166668e+02 1.11529988e+00 9.05447664e-01 7.39687379e+01 -6.0672 0.0009 0.0018 0.0026 0.5883 5.6789 19.1465 31.9095 45.4417 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 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 19.0852 31.8995 45.4207 63.1697 84.8452 107.8542 122.9985 148.2332 168.2217 212.8930 238.9457 257.7522 273.1735 306.3115 320.6861 344.4017 368.3008 418.0762 435.1261 453.1118 512.7603 547.9257 549.6819 570.2425 587.0090 634.3501 642.8221 684.4058 758.8982 764.4583 772.3225 813.6349 829.1704 856.9487 907.5218 929.3658 1004.5070 1065.3657 1072.7211 1100.0773 1148.4172 1350.1696 1371.7694 1465.3370 1503.9733 1527.8566 1569.2164 1659.4540 1666.8292 3348.4936 3386.8882 3498.2136 3559.8397 3659.0015 8.9661 8.1617 11.2892 8.6381 5.2183 3.3854 9.7303 3.3664 7.3242 7.3911 2.9942 4.8058 11.6440 5.8935 5.6133 8.0390 7.0963 12.2187 3.1055 4.1517 11.4021 8.8733 6.9423 10.5202 9.6785 1.3001 6.6089 1.1604 3.0164 3.0389 4.4326 10.8588 1.3332 8.7176 10.4682 3.9757 11.0782 2.0625 1.5835 7.6188 2.9441 3.4524 11.9443 2.1734 5.1415 1.0886 1.4347 6.4031 4.6555 1.0769 1.0410 1.0465 1.1021 1.1035 0.0019 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