Gaussian 09 GINC-KIMIK2035 CBGUSER 000241177 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 144.0904 0 1 AuxInfo=1/0/N:10,9,11,6,7,8,5,4,2,3,1/CRV:1.3,3.3,4.3,5.3,6.3,7.2,8.2,10.2/rA:17ONN2N2N2C3C3C3CC3C3HHHHHH/rB:;;;;s2;s2s3;s3s4s6;s1s7;s5s6;s4s5;s2;s9;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6442.inp" -scrdir="/scratch/" chk=000241177.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 000241177 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 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 (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 1 1 2 2 2 3 3 4 4 5 5 6 6 7 9 9 10 11 9 17 6 7 12 7 8 8 11 10 11 8 10 9 13 14 15 16 1.4289 0.9847 1.398 1.4106 1.0058 1.3521 1.4042 1.3694 1.348 1.3411 1.3897 1.4594 1.4124 1.4996 1.113 1.1098 1.0951 1.1035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 6 6 7 7 8 10 2 2 8 2 2 3 3 3 4 1 1 1 7 7 13 5 5 6 4 4 5 1 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 17 7 12 12 8 11 11 8 10 10 3 9 9 4 6 6 7 13 14 13 14 14 6 15 15 5 16 16 110.3439 106.3775 126.8854 126.6904 105.6519 115.1704 118.9344 105.9087 135.63 118.4606 112.9254 121.9095 125.1588 129.4554 109.1342 121.4103 109.8885 103.6697 111.2179 111.2658 111.2654 109.2955 119.245 118.2828 122.4721 126.7792 117.5972 115.6236 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 7 7 12 12 6 6 12 12 8 8 7 7 11 11 8 8 11 11 10 10 2 2 10 10 2 2 8 8 2 2 2 3 3 3 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 6 6 6 6 7 7 7 7 7 7 8 8 8 8 11 11 10 10 11 11 8 8 8 8 10 10 10 10 9 9 9 9 9 9 7 13 14 8 10 8 10 3 9 3 9 2 9 4 6 3 6 5 16 6 15 4 16 3 4 3 4 5 15 5 15 1 13 14 1 13 14 -77.8279 163.1643 45.827 0.4717 -179.8514 178.1069 -2.2162 -0.3282 -179.4624 -177.9694 2.8964 0.0251 179.1262 -179.8655 0.2794 -179.7692 0.0704 -0.0185 179.9922 -0.0026 -179.9349 -0.0164 179.973 -0.4776 179.6535 179.7794 -0.0895 -179.5944 0.3349 0.0521 179.9815 -35.6684 78.5662 -159.2957 145.3069 -100.4584 21.6797 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 93 102 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 17 17 17 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= 3081 NPrTT= 16180 LenC2= 2910 LenP2D= 10651. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.78D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00134 0.00999 0.01389 0.01611 0.01644 0.01744 0.02011 0.02067 0.02170 0.02206 0.02611 0.04382 0.06403 0.07282 0.11440 0.13243 0.14625 0.15915 0.16172 0.17872 0.22070 0.23281 0.23421 0.23893 0.24577 0.25708 0.26045 0.32213 0.32684 0.32818 0.33414 0.34165 0.34370 0.37639 0.41322 0.42974 0.43856 0.45572 0.46449 0.47101 0.48945 0.51177 0.52040 0.52890 0.60080 RFO step: Lambda=-5.60767134D-07. 1 2 3 0.00123306 0.00000192 0.00000000 0.00000214 0.00000110 0.00000110 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.78536 1.87208 2.63559 2.64860 1.92846 2.54142 2.66398 2.57391 2.57769 2.58004 2.60277 2.73265 2.65959 2.84463 2.08584 2.08839 2.07050 2.06644 1.90844 1.86687 2.25671 2.15913 1.82269 1.99143 2.05642 1.83169 2.37823 2.07326 1.97837 2.10048 2.20350 2.22258 1.92511 2.13546 1.93593 1.82406 1.97663 1.92635 1.90901 1.88979 2.07894 2.04352 2.16071 2.23084 2.03223 2.02011 -1.37729 2.82999 0.77692 0.00555 -3.13400 3.11476 -0.02478 -0.00019 -3.10051 -3.11167 0.07120 -0.00538 3.09204 3.14157 0.00887 -3.13226 -0.00055 0.00175 -3.13963 -0.00317 -3.14061 0.00012 3.14150 -0.00909 3.14087 3.13088 -0.00234 -3.13963 -0.00249 0.00422 3.14136 -0.49744 1.51575 -2.69002 2.69115 -1.57885 0.49857 -0.00017 0.00005 0.00008 -0.00010 0.00005 0.00009 -0.00001 0.00018 -0.00015 0.00012 0.00024 -0.00012 0.00002 0.00004 -0.00002 0.00004 -0.00001 0.00000 -0.00004 -0.00002 0.00004 -0.00002 -0.00005 -0.00004 -0.00007 0.00000 0.00001 -0.00002 0.00002 0.00006 -0.00008 -0.00012 0.00005 0.00008 -0.00001 0.00001 0.00004 0.00002 -0.00006 0.00001 0.00003 -0.00003 0.00000 0.00003 0.00004 -0.00007 0.00000 -0.00002 -0.00005 -0.00001 0.00002 -0.00002 0.00000 -0.00004 -0.00002 -0.00003 0.00000 0.00007 0.00005 -0.00002 -0.00008 -0.00005 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00005 0.00000 0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00037 -0.00001 -0.00015 -0.00006 0.00013 -0.00011 -0.00031 -0.00003 -0.00028 -0.00025 0.00019 -0.00003 0.00016 -0.00012 0.00007 0.00006 0.00004 -0.00008 0.00019 -0.00016 -0.00022 0.00038 -0.00006 0.00009 0.00007 0.00005 -0.00001 -0.00004 0.00012 -0.00007 -0.00008 -0.00001 0.00003 -0.00001 -0.00005 0.00064 0.00031 -0.00018 -0.00049 -0.00018 -0.00003 0.00035 -0.00032 -0.00007 0.00009 -0.00001 -0.00155 -0.00167 -0.00201 -0.00007 0.00013 0.00033 0.00052 -0.00061 -0.00005 -0.00097 -0.00041 0.00101 0.00041 -0.00033 -0.00103 -0.00096 -0.00018 0.00025 0.00028 -0.00036 0.00017 0.00003 -0.00001 0.00068 0.00003 0.00053 -0.00013 0.00019 -0.00038 0.00041 -0.00016 -0.00003 0.00060 -0.00004 0.00060 0.00123 0.00060 -0.00016 0.00002 0.00028 -0.00014 -0.00005 0.00021 0.00022 0.00032 -0.00003 0.00025 0.00027 -0.00029 -0.00001 0.00043 -0.00013 0.00007 -0.00003 0.00007 -0.00007 0.00020 0.00040 -0.00059 0.00000 -0.00014 -0.00029 -0.00012 0.00016 -0.00004 -0.00017 0.00025 -0.00010 -0.00023 0.00011 0.00013 0.00003 -0.00014 0.00005 0.00009 0.00006 -0.00009 0.00018 -0.00036 0.00018 0.00016 0.00022 -0.00038 -0.00337 -0.00340 -0.00323 -0.00062 0.00029 -0.00050 0.00040 -0.00022 0.00012 -0.00035 -0.00001 0.00098 0.00062 -0.00019 -0.00135 -0.00046 0.00083 -0.00049 -0.00012 0.00048 -0.00045 -0.00017 -0.00053 0.00124 0.00015 0.00053 -0.00056 -0.00113 -0.00015 -0.00014 0.00085 0.00217 0.00207 0.00204 0.00256 0.00246 0.00244 -0.00054 0.00000 0.00014 -0.00020 0.00008 0.00010 -0.00008 0.00029 -0.00031 0.00001 0.00047 -0.00031 0.00014 0.00030 -0.00006 0.00013 0.00001 -0.00001 0.00012 0.00004 0.00018 -0.00021 -0.00006 -0.00006 -0.00022 -0.00007 0.00014 -0.00008 -0.00004 0.00018 -0.00017 -0.00024 0.00014 0.00012 -0.00002 0.00049 0.00036 -0.00010 -0.00044 -0.00027 0.00015 -0.00001 -0.00014 0.00009 0.00031 -0.00040 -0.00491 -0.00507 -0.00524 -0.00068 0.00041 -0.00018 0.00092 -0.00084 0.00007 -0.00132 -0.00041 0.00198 0.00103 -0.00052 -0.00238 -0.00142 0.00065 -0.00024 0.00016 0.00012 -0.00027 -0.00014 -0.00054 0.00192 0.00017 0.00106 -0.00069 -0.00094 -0.00052 0.00027 0.00069 0.00214 0.00267 0.00201 0.00316 0.00369 0.00303 2.78482 1.87208 2.63572 2.64840 1.92855 2.54152 2.66389 2.57420 2.57738 2.58005 2.60323 2.73233 2.65973 2.84493 2.08578 2.08851 2.07051 2.06643 1.90856 1.86692 2.25689 2.15893 1.82263 1.99137 2.05620 1.83162 2.37837 2.07318 1.97833 2.10066 2.20332 2.22233 1.92525 2.13558 1.93590 1.82456 1.97699 1.92625 1.90857 1.88952 2.07909 2.04351 2.16057 2.23093 2.03254 2.01972 -1.38220 2.82492 0.77168 0.00486 -3.13358 3.11459 -0.02386 -0.00103 -3.10044 -3.11299 0.07079 -0.00339 3.09307 3.14105 0.00649 -3.13368 0.00010 0.00151 -3.13947 -0.00306 -3.14088 -0.00003 3.14096 -0.00717 3.14104 3.13194 -0.00303 -3.14057 -0.00302 0.00449 -3.14114 -0.49530 1.51841 -2.68801 2.69431 -1.57516 0.50161 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000236 0.000059 0.006802 0.001234 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.191286e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 3 3 4 4 5 5 6 6 7 9 9 10 11 9 17 6 7 12 7 8 8 11 10 11 8 10 9 13 14 15 16 1.4739 0.9907 1.3947 1.4016 1.0205 1.3449 1.4097 1.3621 1.3641 1.3653 1.3773 1.4461 1.4074 1.5053 1.1038 1.1051 1.0957 1.0935 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 9 6 6 7 7 8 10 2 2 8 2 2 3 3 3 4 1 1 1 7 7 13 5 5 6 4 4 5 1 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 17 7 12 12 8 11 11 8 10 10 3 9 9 4 6 6 7 13 14 13 14 14 6 15 15 5 16 16 109.3456 106.9639 129.3001 123.7093 104.4324 114.1006 117.8242 104.9482 136.2625 118.7891 113.3521 120.3489 126.2511 127.3443 110.3006 122.3531 110.9204 104.5111 113.2526 110.3717 109.3781 108.2768 119.1147 117.085 123.7998 127.8178 116.4383 115.7439 -DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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 = -0.0001 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 17 17 17 7 7 12 12 6 6 12 12 8 8 7 7 11 11 8 8 11 11 10 10 2 2 10 10 2 2 8 8 2 2 2 3 3 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 9 9 9 6 6 6 6 7 7 7 7 7 7 8 8 8 8 11 11 10 10 11 11 8 8 8 8 10 10 10 10 9 9 9 9 9 7 13 14 8 10 8 10 3 9 3 9 2 9 4 6 3 6 5 16 6 15 4 16 3 4 3 4 5 15 5 15 1 13 14 1 13 -78.913 162.1467 44.5144 0.3178 -179.5647 178.4628 -1.4197 -0.0111 -177.6461 -178.2855 4.0795 -0.3081 177.1609 179.9988 0.5083 -179.4655 -0.0313 0.1004 -179.8877 -0.1818 -179.9437 0.0067 179.9948 -0.521 179.9585 179.3863 -0.1341 -179.8878 -0.1429 0.2417 -180.0134 -28.5011 86.8459 -154.1265 154.1916 -90.4614 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0904 AuxInfo=1/0/N:10,9,11,6,7,8,5,4,2,3,1/CRV:1.3,3.3,4.3,5.3,6.3,7.2,8.2,10.2/rA:17ONN2N2N2C3C3C3CC3C3HHHHHH/rB:;;;;s2;s2s3;s3s4s6;s1s7;s5s6;s4s5;s2;s9;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.843472 0.000000 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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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13230 0.85956 0.94434 0.89027 1.31567 1.04898 1.09540 0.52329 0.30339 0.31511 1.15915 0.83110 0.83087 0.73129 0.97415 1.04111 1.10533 0.11511 0.24136 0.38379 1.15984 0.83022 0.89338 0.76619 0.91670 1.05216 0.93213 -0.06585 0.25343 0.27605 1.15978 0.83029 0.89529 0.73154 0.92189 1.08824 0.91016 -0.13818 0.27963 0.27634 1.15979 0.83034 0.89440 0.72288 1.11763 0.93989 0.86181 0.20041 0.04691 0.21220 1.17430 0.81411 0.76047 0.29751 0.84899 0.90311 0.85289 -0.09872 0.04660 0.16596 1.17449 0.81407 0.78368 0.30620 0.92493 0.80341 0.79458 -0.10060 0.15946 0.19003 1.17434 0.81410 0.77083 0.37869 0.88054 0.86264 0.83158 -0.06854 0.23456 0.22271 1.17432 0.81422 0.74077 0.65326 0.86755 0.76577 0.99157 0.11259 0.04946 0.25594 1.17436 0.81414 0.76335 0.49960 0.87557 0.91572 0.81370 0.14134 0.16414 0.19365 1.17446 0.81424 0.78099 0.48728 0.93741 0.83387 0.78371 0.18038 0.18441 0.20291 0.48856 0.17856 0.50727 0.24695 0.50820 0.24685 0.51504 0.23792 0.51001 0.24064 0.48834 0.15698 3.4106 -3.5335 -0.9811 5.0081 -66.7066 -65.2084 -61.7710 -1.0418 3.3324 -3.3862 -2.1446 -0.6464 2.7910 -1.0418 3.3324 -3.3862 16.4760 -5.6394 -17.8888 2.3586 35.1635 22.2269 12.0270 -4.3964 -15.5602 -8.6972 -1983.9050 -369.1427 -156.9575 51.4730 28.6192 65.3093 -68.6766 2.7229 -72.6789 -384.2678 -298.8458 -82.1309 -56.0231 19.6425 11.9614 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0904 AuxInfo=1/0/N:10,9,11,6,7,8,5,4,2,3,1/CRV:1.3,3.3,4.3,5.3,6.3,7.2,8.2,10.2/rA:17ONN2N2N2C3C3C3CC3C3HHHHHH/rB:;;;;s2;s2s3;s3s4s6;s1s7;s5s6;s4s5;s2;s9;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.817449 0.000000 3.708289 2.295075 0.000000 5.903623 3.558822 2.484345 0.000000 6.540194 3.759695 4.164488 2.462029 0.000000 4.169513 1.394692 2.343689 2.460541 2.390538 0.000000 2.454179 1.401579 1.344860 3.507159 4.546277 2.247282 0.000000 4.558578 2.253151 1.409715 1.362052 2.769105 1.446054 2.177382 0.000000 1.473949 2.522384 2.543386 4.941225 6.028356 3.678340 1.505313 3.652011 0.000000 5.374236 2.600452 3.654895 2.853924 1.365300 1.407395 3.647996 2.456024 5.044146 0.000000 6.686525 4.047789 3.646011 1.364056 1.377324 2.692989 4.415627 2.287609 5.913710 2.348726 0.000000 2.542297 1.020499 3.255083 4.530016 4.368076 2.188503 2.143228 3.257159 2.766403 3.063487 4.878136 0.000000 2.050893 3.023909 3.077846 5.397381 6.461557 4.156585 2.154319 4.146992 1.103780 5.477166 6.357394 3.180154 0.000000 2.163322 3.387639 2.718683 5.189046 6.614819 4.368457 2.142712 4.030319 1.105126 5.765462 6.307937 3.755693 1.790174 0.000000 5.621367 3.025067 4.555406 3.948231 2.103977 2.212886 4.293654 3.479198 5.547166 1.095659 3.331230 3.134532 5.942043 6.375275 0.000000 7.750182 5.139290 4.556578 2.093954 2.097892 3.786099 5.443066 3.276203 6.927687 3.317321 1.093511 5.969744 7.357531 7.251462 4.195005 0.000000 0.990662 3.151672 3.914660 6.028019 6.677643 4.390661 2.796271 4.735325 2.030111 5.554512 6.803962 2.930838 2.870184 2.358306 5.810015 7.844247 0.000000 3.3932396 0.6893222 0.5811584 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= 120 120 120 120 120 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 3081 NPrTT= 16180 LenC2= 2909 LenP2D= 10650. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.79D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 120 120 120 120 120 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -525.654081683906 -525.631895263527 0.022186420379 -525.760114093029 -0.128218829502 -525.765500843824 -0.005386750795 -525.780751387923 -0.015250544099 -525.781944133304 -0.001192745381 -525.782109833332 -0.000165700028 -525.782119239123 -0.000009405791 -525.782121389030 -0.000002149907 -525.782148967014 -0.000027577984 -525.782149107003 -0.000000139989 -525.782149118898 -0.000000011895 -525.782149209234 -0.000000090336 -525.782149212194 -0.000000002959 -525.782149212583 -0.000000000389 -525.782149212595 -0.000000000012 -525.782149212608 -0.000000000013 -525.782149213 17 5.235961688069e+02 -2.366428005868e+03 7.472309043478e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29188912. IVT= 64700 IEndB= 64700 NGot= 939524096 MDV= 911308141 LenX= 911308141 LenY= 911292816 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.34184125e+00 -1.39019318e+00 -3.85982755e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 0.012661024 -0.027030735 -0.001610134 -0.009841909 0.017890521 0.010349498 0.003039258 0.000941483 0.000768101 0.012572004 0.007440532 0.004203536 -0.019180330 0.010600064 0.006256666 -0.000702648 0.006706766 0.002944097 -0.010497224 0.008009630 0.002857671 -0.001384812 -0.015746995 -0.009681532 0.001106114 0.014527581 -0.005876175 0.017146113 -0.005217878 -0.002817814 -0.007567762 -0.009457052 -0.005109371 0.008338192 -0.009383407 -0.004591120 -0.003469950 0.002819879 0.005230824 -0.006144437 0.003803834 -0.004143982 -0.001858705 -0.000959328 -0.000626642 0.006196937 -0.002522142 -0.001583917 -0.000411868 -0.002422753 0.003430294 0.027030735 0.008714518 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -525.785981704317 -525.786084954316 -0.000103249999 -525.786081160746 0.000003793570 -525.786086672280 -0.000005511534 -525.786094492613 -0.000007820333 -525.786093771660 0.000000720952 -525.786094752525 -0.000000980865 -525.786094770997 -0.000000018473 -525.786094792794 -0.000000021796 -525.786094793028 -0.000000000235 -525.786094793087 -0.000000000058 -525.786094793103 -0.000000000016 -525.786094793 12 5.235374759802e+02 -2.365371425731e+03 7.467372555842e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29188872. IVT= 64700 IEndB= 64700 NGot= 939524096 MDV= 911308141 LenX= 911308141 LenY= 911292816 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 O O O O O O O O O O O O O O O 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 -18.800328 -14.083417 -14.016797 -14.016783 -14.015490 -10.001330 -9.987107 -9.981344 -9.977084 -9.969323 -9.967735 -0.977999 -0.960582 -0.909275 -0.847116 -0.812842 -0.739052 -0.681713 -0.617403 -0.597379 -0.577445 -0.525985 -0.508485 -0.477519 -0.466829 -0.446224 -0.425189 -0.411163 -0.409044 -0.381416 -0.357640 -0.319962 -0.315907 -0.269022 -0.260177 -0.252735 -0.245640 -0.240534 -0.206923 -0.095763 -0.057518 -0.028987 0.009017 0.050462 0.073466 0.075109 0.094884 0.106939 0.121303 0.134014 0.148190 0.160971 0.169075 0.181661 0.186522 0.216632 0.232282 0.239167 0.249915 0.263317 0.272148 0.283475 0.301117 0.304585 0.313062 0.324769 0.348562 0.354851 0.365227 0.368970 0.392995 0.394040 0.407441 0.417235 0.446668 0.474502 0.482998 0.528546 0.546893 0.563120 0.569990 0.600272 0.612881 0.622112 0.641888 0.652757 0.667137 0.684996 0.716394 0.739522 0.774748 0.796749 0.825961 0.836788 0.856963 0.900948 0.902908 0.938005 0.958594 0.996256 1.006812 1.088907 1.105038 1.166301 1.216710 1.225624 1.350750 1.374315 1.412842 1.479182 1.560796 22.347436 22.404590 22.480753 22.540104 22.571412 22.634029 31.442343 31.475884 31.497718 31.543866 41.428425 29.119280 22.044481 22.046693 22.045848 22.046378 15.955023 15.958451 15.953337 15.953301 15.955259 15.955947 1.982411 2.342517 1.860154 2.075963 2.147666 1.796234 1.736835 1.699014 1.819719 1.679263 1.554660 1.647923 1.506761 1.710023 1.206962 1.542175 1.364426 1.472531 1.429489 1.382791 1.855887 1.647972 2.169047 2.040862 1.664867 1.517111 1.988037 1.893439 1.771198 1.794283 1.940459 1.597600 1.474227 2.136536 1.831792 1.598687 1.524253 1.390521 1.806560 1.219067 1.564876 1.957763 1.712901 1.919499 1.392743 1.839096 1.297867 1.245690 1.630202 1.807744 1.307133 1.473694 1.583250 1.335230 1.832767 1.853641 2.546194 2.039817 2.591283 2.639935 1.454052 2.836146 1.509722 2.005217 2.778639 3.045697 2.213423 3.347285 2.266613 2.061581 2.568222 2.094269 2.458695 2.337139 1.865482 2.239887 2.041592 2.424034 2.344230 2.978268 2.943263 3.031075 2.702721 2.528182 2.840104 2.570570 2.785688 2.542007 2.695205 2.586300 2.637234 2.690131 2.859220 2.694635 2.734947 3.799155 3.833375 3.871869 4.211512 4.725001 57.406637 57.413165 57.399943 57.396624 57.388771 57.389625 80.072962 80.071274 80.071262 80.068335 105.853014 5.235374759802D+02 PT549S 2018-01-19T16:12:58.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N N N N C C C C C C H H H H H H -0.428298 -0.413259 -0.014241 0.045013 0.013740 0.234781 0.149766 -0.101463 -0.425454 -0.355574 -0.379668 0.332878 0.245779 0.244943 0.247042 0.249340 0.354674 0.00000 -10.00133 -9.98711 -9.98134 -9.97708 -9.96932 -9.96774 -0.97800 -0.96058 -0.90927 -0.84712 -0.81284 -0.73905 -0.68171 -0.61740 -0.59738 -0.57744 -0.52599 -0.50848 -0.47752 -0.46683 -0.44622 -0.42519 -0.41116 -0.40904 -0.38142 -0.35764 -0.31996 -0.31591 -0.26902 -0.26018 -0.25273 -0.24564 -0.24053 -0.20692 -0.09576 -0.05752 -0.02899 0.00902 0.05046 0.07347 0.07511 0.09488 0.10694 0.12130 0.13401 0.14819 0.16097 0.16907 0.18166 0.18652 0.21663 0.23228 0.23917 0.24992 0.26332 0.27215 0.28348 0.30112 0.30458 0.31306 0.32477 0.34856 0.35485 0.36523 0.36897 0.39299 0.39404 0.40744 0.41723 0.44667 0.47450 0.48300 0.52855 0.54689 0.56312 0.56999 0.60027 0.61288 0.62211 0.64189 0.65276 0.66714 0.68500 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13237 0.85950 0.94806 0.90546 1.31070 1.01872 1.10259 0.52815 0.30027 0.33537 1.15915 0.83110 0.83054 0.73247 0.97433 1.03676 1.10934 0.11004 0.24030 0.39273 1.15985 0.83021 0.89375 0.76934 0.91165 1.05967 0.92971 -0.07200 0.24862 0.27422 1.15982 0.83024 0.89835 0.74063 0.92146 1.09010 0.89705 -0.12983 0.27775 0.27429 1.15983 0.83029 0.89744 0.73354 1.10376 0.94296 0.85815 0.20262 0.03728 0.22545 1.17428 0.81411 0.76098 0.27795 0.85062 0.90858 0.85670 -0.09656 0.03236 0.16731 1.17447 0.81407 0.78310 0.30731 0.92406 0.81103 0.79494 -0.09952 0.16667 0.19397 1.17434 0.81407 0.77260 0.37662 0.88203 0.86893 0.82980 -0.07256 0.23962 0.22462 1.17434 0.81421 0.73979 0.66040 0.86378 0.75151 0.99682 0.11312 0.05255 0.25193 1.17438 0.81415 0.76260 0.50941 0.86958 0.91873 0.80584 0.13641 0.16520 0.19962 1.17446 0.81422 0.78231 0.48179 0.93699 0.84147 0.77952 0.18537 0.18297 0.20563 0.48039 0.18071 0.50938 0.23365 0.50878 0.24460 0.51384 0.23561 0.51462 0.23262 0.48641 0.15961 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N N N N C C C C C C H H H H H H -0.441184 -0.416761 -0.005039 0.040135 0.008665 0.253675 0.129905 -0.110057 -0.418446 -0.355920 -0.384740 0.338901 0.256962 0.246622 0.250552 0.252752 0.353978 0.00000 1.40902081e+00 -1.45086603e+00 -2.87348486e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5814 -3.6877 -0.7304 5.1922 -66.4240 -64.7465 -62.5997 -1.4453 4.0062 -3.9371 -1.8339 -0.1564 1.9904 -1.4453 4.0062 -3.9371 19.2188 -9.0818 -16.8860 5.3300 32.5548 24.3806 9.9909 -2.6671 -14.3066 -10.1127 -1986.4621 -379.0664 -146.9043 43.4387 43.7726 63.2956 -70.4468 1.9291 -71.5979 -374.9978 -306.2947 -84.3989 -61.4826 22.4727 16.2439 0 -525.7860948 7.773E-9 1.297E-4 -1.3634932,-0.1162947,1.479788,-1.0745455,2.9785053,-2.9271152 C01 [X(C6H6N4O1)] 1.4090208 -1.450866 -0.2873485 @ -0.000112169 0.000130360 -0.000071648 0.000047317 0.000099685 -0.000001663 -0.000051839 0.000260779 -0.000108291 -0.000233722 0.000087728 0.000054643 -0.000205343 -0.000190097 -0.000089350 -0.000020599 0.000183307 -0.000033035 -0.000061031 -0.000284822 0.000038994 0.000129691 -0.000423871 0.000013459 0.000164847 -0.000151065 -0.000056937 0.000111255 -0.000026375 0.000007629 0.000228500 0.000311783 0.000158363 0.000053241 -0.000026923 -0.000016335 0.000003044 -0.000000220 0.000025920 -0.000044974 0.000042197 0.000042001 -0.000011618 0.000005359 0.000006293 -0.000025270 -0.000035442 -0.000028465 0.000028669 0.000017615 0.000058422 144.0904 AuxInfo=1/0/N:10,9,11,6,7,8,5,4,2,3,1/CRV:1.3,3.3,4.3,5.3,6.3,7.2,8.2,10.2/rA:17ONN2N2N2C3C3C3CC3C3HHHHHH/rB:;;;;s2;s2s3;s3s4s6;s1s7;s5s6;s4s5;s2;s9;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000241177 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C6H6N4O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 144.0904 0 1 AuxInfo=1/0/N:10,9,11,6,7,8,5,4,2,3,1/CRV:1.3,3.3,4.3,5.3,6.3,7.2,8.2,10.2/rA:17ONN2N2N2C3C3C3CC3C3HHHHHH/rB:;;;;s2;s2s3;s3s4s6;s1s7;s5s6;s4s5;s2;s9;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6913.inp" -scrdir="/scratch/" chk=000241177-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 000241177 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 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 (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| 0.000453 0.000133 0.018484 0.005335 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.834140e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 569.3106244141 122 288 122 39 39 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0904 AuxInfo=1/0/N:10,9,11,6,7,8,5,4,2,3,1/CRV:1.3,3.3,4.3,5.3,6.3,7.2,8.2,10.2/rA:17ONN2N2N2C3C3C3CC3C3HHHHHH/rB:;;;;s2;s2s3;s3s4s6;s1s7;s5s6;s4s5;s2;s9;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.817449 0.000000 3.708288 2.295074 0.000000 5.903623 3.558822 2.484345 0.000000 6.540193 3.759695 4.164487 2.462029 0.000000 4.169513 1.394692 2.343689 2.460541 2.390537 0.000000 2.454179 1.401579 1.344859 3.507159 4.546277 2.247282 0.000000 4.558578 2.253151 1.409715 1.362052 2.769104 1.446053 2.177382 0.000000 1.473949 2.522383 2.543386 4.941224 6.028355 3.678340 1.505313 3.652011 0.000000 5.374236 2.600452 3.654895 2.853924 1.365299 1.407395 3.647997 2.456024 5.044146 0.000000 6.686525 4.047789 3.646011 1.364056 1.377324 2.692989 4.415627 2.287609 5.913710 2.348726 0.000000 2.542297 1.020498 3.255082 4.530015 4.368075 2.188502 2.143228 3.257158 2.766403 3.063487 4.878136 0.000000 2.050892 3.023908 3.077846 5.397381 6.461556 4.156585 2.154319 4.146992 1.103780 5.477166 6.357394 3.180153 0.000000 2.163321 3.387639 2.718683 5.189046 6.614818 4.368457 2.142711 4.030318 1.105126 5.765462 6.307936 3.755693 1.790174 0.000000 5.621368 3.025067 4.555406 3.948231 2.103976 2.212886 4.293654 3.479197 5.547167 1.095659 3.331230 3.134532 5.942043 6.375275 0.000000 7.750182 5.139291 4.556578 2.093954 2.097893 3.786099 5.443067 3.276203 6.927687 3.317320 1.093511 5.969744 7.357531 7.251462 4.195004 0.000000 0.990662 3.151672 3.914660 6.028018 6.677643 4.390661 2.796271 4.735325 2.030111 5.554513 6.803962 2.930838 2.870184 2.358306 5.810015 7.844247 0.000000 C6H6N4O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0904 AuxInfo=1/0/N:10,9,11,6,7,8,5,4,2,3,1/CRV:1.3,3.3,4.3,5.3,6.3,7.2,8.2,10.2/rA:17ONN2N2N2C3C3C3CC3C3HHHHHH/rB:;;;;s2;s2s3;s3s4s6;s1s7;s5s6;s4s5;s2;s9;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;; 3.3932401 0.6893222 0.5811585 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= 3081 NPrTT= 16180 LenC2= 2909 LenP2D= 10650. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.79D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 120 120 120 120 120 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -525.662514547506 -525.637943215527 0.024571331979 -525.764845747970 -0.126902532443 -525.771123828867 -0.006278080896 -525.784612006670 -0.013488177804 -525.785924539110 -0.001312532440 -525.786089605114 -0.000165066004 -525.786100027003 -0.000010421888 -525.786101911741 -0.000001884739 -525.786091599694 0.000010312048 -525.786091650250 -0.000000050556 -525.786091701118 -0.000000050868 -525.786091749256 -0.000000048138 -525.786091752230 -0.000000002974 -525.786091752440 -0.000000000211 -525.786091752437 0.000000000003 -525.786091752444 -0.000000000007 -525.786091752 17 5.235375121500e+02 -2.365371450646e+03 7.467372223292e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29189072. IVT= 64900 IEndB= 64900 NGot= 939524096 MDV= 911307941 LenX= 911307941 LenY= 911292616 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= 7503 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523800 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29180308. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 5.99D-15 1.85D-09 XBig12= 3.05D+02 1.04D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 5.99D-15 1.85D-09 XBig12= 1.09D+02 2.01D+00. 51 vectors produced by pass 2 Test12= 5.99D-15 1.85D-09 XBig12= 8.21D-01 1.14D-01. 51 vectors produced by pass 3 Test12= 5.99D-15 1.85D-09 XBig12= 9.55D-04 3.23D-03. 43 vectors produced by pass 4 Test12= 5.99D-15 1.85D-09 XBig12= 2.88D-07 8.28D-05. 10 vectors produced by pass 5 Test12= 5.99D-15 1.85D-09 XBig12= 2.20D-11 4.55D-07. 2 vectors produced by pass 6 Test12= 5.99D-15 1.85D-09 XBig12= 1.52D-15 3.64D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 259 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 138.097 1.811 88.830 2.595 -1.024 46.513 268.563 2.954 206.646 8.458 -5.615 72.317 (Enter /mnt/data/applications/G09/g09/l716.exe) PT447S 2018-01-19T16:15:04.000+01:00 -18.80032 -14.08342 -14.01680 -14.01679 -14.01549 -10.00133 -9.98710 -9.98134 -9.97708 -9.96933 -9.96774 -0.97800 -0.96058 -0.90928 -0.84712 -0.81284 -0.73905 -0.68171 -0.61740 -0.59738 -0.57745 -0.52599 -0.50848 -0.47752 -0.46683 -0.44622 -0.42519 -0.41116 -0.40905 -0.38142 -0.35764 -0.31996 -0.31591 -0.26902 -0.26018 -0.25274 -0.24564 -0.24053 -0.20693 -0.09577 -0.05752 -0.02898 0.00902 0.05046 0.07346 0.07511 0.09488 0.10694 0.12132 0.13401 0.14819 0.16098 0.16908 0.18166 0.18653 0.21665 0.23230 0.23917 0.24992 0.26333 0.27215 0.28351 0.30117 0.30461 0.31302 0.32478 0.34856 0.35484 0.36523 0.36895 0.39299 0.39402 0.40745 0.41725 0.44670 0.47446 0.48301 0.52856 0.54689 0.56309 0.56997 0.60029 0.61290 0.62212 0.64190 0.65276 0.66713 0.68498 0.71640 0.73952 0.77474 0.79674 0.82597 0.83678 0.85698 0.90092 0.90290 0.93802 0.95859 0.99628 1.00681 1.08891 1.10504 1.16634 1.21670 1.22564 1.35076 1.37432 1.41282 1.47915 1.56080 22.34744 22.40459 22.48075 22.54010 22.57141 22.63403 31.44234 31.47588 31.49771 31.54387 41.42843 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N N N N C C C C C C H H H H H H -0.441207 -0.416853 -0.005038 0.040172 0.008674 0.253753 0.129860 -0.110078 -0.418341 -0.355949 -0.384719 0.338892 0.256919 0.246610 0.250572 0.252760 0.353975 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N N N N C C C C C C -0.087232 -0.077961 -0.005038 0.040172 0.008674 0.253753 0.129860 -0.110078 0.085188 -0.105377 -0.131959 0.00000 -1.55303302e+00 1.29820990e+00 2.74627518e-01 1.38097377e+02 1.81093330e+00 8.88296874e+01 2.59481650e+00 -1.02428782e+00 4.65125469e+01 -4.3715 0.0009 0.0011 0.0013 5.6436 7.4756 65.6233 117.1793 179.1659 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 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 65.6120 117.1768 179.1646 230.8994 294.3270 359.6167 364.7052 426.3454 480.3938 562.1814 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