Gaussian 09 GINC-KIMIK2068 CBGUSER 000192944 EM64L-G09RevD.01 18-Oct-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 144.0937 0 1 AuxInfo=1/0/N:10,11,7,9,8,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,7.2,8.2,9.2,10.2/rA:17NN2N2N2N2NC3C3C3CC3HHHHHH/rB:s1;s2;;;;s1;s3s4s7;s5s6s7;s1;s4s5;s10;s10;s10;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11258.inp" -scrdir="/scratch/" chk=000192944.chk nprocshared=4 mem=3GB #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 000192944 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 14 14 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 2 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 1 2 3 4 4 5 5 6 6 6 7 7 10 10 10 11 2 7 10 3 8 8 11 9 11 9 16 17 8 9 12 13 14 15 1.3612 1.4007 1.4652 1.2974 1.4132 1.3716 1.3462 1.3643 1.385 1.379 1.0105 0.9994 1.4548 1.4308 1.1116 1.1053 1.1053 1.1048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 7 1 2 8 9 9 9 16 1 1 8 3 3 4 5 5 6 1 1 1 12 12 13 4 4 5 1 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 7 10 10 3 8 11 11 16 17 17 8 9 9 4 7 7 6 7 7 12 13 14 13 14 14 5 15 15 108.9991 122.9723 128.0285 111.5853 108.7487 114.6878 119.0091 119.7887 121.9519 118.2593 104.2049 138.554 117.2411 130.4632 106.4619 123.0749 117.7766 118.9021 123.3213 110.0957 111.0169 111.0259 107.3809 107.3831 109.8047 127.085 117.8693 115.0457 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 10 2 2 10 10 2 2 2 7 7 7 1 2 2 11 11 8 8 11 11 9 9 16 16 17 17 1 1 9 9 1 1 8 8 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 2 2 7 7 7 7 10 10 10 10 10 10 3 8 8 8 8 11 11 9 9 11 11 9 9 9 9 8 8 8 8 9 9 9 9 3 3 8 9 8 9 12 13 14 12 13 14 8 4 7 3 7 5 15 6 7 4 15 5 7 5 7 3 4 3 4 5 6 5 6 -0.0346 179.9198 0.0121 -179.9749 -179.9394 0.0737 0.0321 118.8039 -118.7482 179.9773 -61.2508 61.1971 0.0421 179.9806 -0.0329 179.9934 0.0087 -0.0075 -179.9817 -179.9875 -0.0081 0.0075 179.9824 -0.0502 179.9714 -179.925 0.0967 0.0118 179.9996 -179.9979 -0.0101 179.9952 -0.0267 0.0094 179.9876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 91 102 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= 2964 LenP2D= 10929. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 2.01D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00829 0.01269 0.01569 0.01635 0.01671 0.01868 0.01953 0.01969 0.01969 0.02122 0.02184 0.02484 0.07234 0.07785 0.11700 0.15545 0.16000 0.16002 0.16019 0.16105 0.16606 0.23115 0.23763 0.25000 0.25365 0.27162 0.31091 0.32149 0.32559 0.33102 0.33123 0.33438 0.36241 0.39163 0.41458 0.41853 0.45765 0.46602 0.48021 0.48979 0.49322 0.50288 0.53121 0.56038 0.59534 RFO step: Lambda=-1.07778758D-05. 1 2 3 0.00182645 0.00000574 0.00000000 0.00000648 0.00000305 0.00000305 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 2.69907 2.61219 2.76208 2.53484 2.66486 2.59102 2.56341 2.57758 2.60289 2.60333 1.92575 1.91833 2.70555 2.70729 2.08035 2.08780 2.08782 2.06696 1.90994 2.07034 2.30290 1.89215 1.88877 1.96922 2.07576 2.04308 2.14641 2.09369 1.83346 2.39461 2.05511 2.21243 1.90044 2.17031 2.04883 2.06149 2.17287 1.86626 1.94135 1.94155 1.89615 1.89619 1.92048 2.23448 2.03641 2.01229 -0.00294 3.13930 0.00087 -3.14069 -3.14148 0.00014 -0.00045 2.06725 -2.06830 -3.14123 -1.07352 1.07410 0.00373 3.13993 -0.00325 3.14031 0.00054 -0.00079 -3.14067 3.14131 -0.00016 0.00063 3.14053 0.00004 3.14150 -3.14119 0.00027 0.00138 3.14144 -3.14023 -0.00018 3.14153 0.00007 -0.00004 -3.14150 0.00061 0.00005 -0.00014 -0.00186 -0.00009 -0.00017 -0.00052 0.00008 0.00026 0.00012 0.00003 0.00031 0.00030 -0.00017 -0.00009 0.00003 0.00001 -0.00008 -0.00041 0.00034 0.00007 0.00025 0.00052 0.00019 0.00010 0.00012 -0.00004 -0.00009 -0.00002 0.00017 -0.00015 0.00030 -0.00033 0.00004 0.00035 -0.00001 -0.00033 0.00004 0.00010 0.00001 -0.00007 -0.00005 -0.00003 -0.00017 0.00009 0.00008 0.00016 0.00013 -0.00005 -0.00005 -0.00001 -0.00001 0.00001 0.00001 0.00004 -0.00003 -0.00003 0.00000 -0.00020 0.00009 0.00018 0.00007 -0.00003 0.00005 -0.00005 0.00002 0.00001 -0.00004 0.00006 0.00000 0.00001 -0.00001 0.00000 -0.00008 0.00001 -0.00008 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00226 -0.00104 -0.00014 -0.00047 -0.00060 0.00040 0.00019 -0.00025 -0.00011 -0.00004 -0.00020 -0.00051 0.00038 0.00028 0.00021 0.00007 0.00007 0.00025 -0.00027 -0.00117 0.00144 -0.00058 0.00059 0.00001 -0.00021 0.00016 -0.00007 -0.00009 0.00036 -0.00048 0.00011 0.00051 -0.00009 -0.00042 -0.00007 0.00018 -0.00011 -0.00003 0.00013 0.00018 0.00003 0.00003 -0.00033 0.00032 -0.00035 0.00002 -0.00065 -0.00047 0.00020 0.00018 -0.00002 -0.00003 -0.00012 -0.00003 -0.00023 0.00011 0.00020 0.00000 0.00082 -0.00037 -0.00071 -0.00028 0.00011 -0.00018 0.00020 -0.00007 -0.00003 0.00015 -0.00023 0.00002 -0.00002 -0.00003 -0.00008 0.00030 -0.00003 0.00031 -0.00002 -0.00001 0.00004 -0.00002 0.00002 0.00333 -0.00073 -0.00054 -0.00411 -0.00106 -0.00013 -0.00108 -0.00012 0.00054 0.00027 -0.00011 0.00032 0.00203 -0.00017 -0.00020 0.00017 0.00012 -0.00010 -0.00202 0.00069 0.00133 0.00086 0.00147 0.00080 0.00033 0.00115 -0.00038 -0.00077 0.00091 -0.00031 -0.00060 0.00157 -0.00119 -0.00038 0.00154 0.00031 -0.00185 0.00005 0.00097 0.00045 -0.00054 -0.00060 -0.00038 -0.00046 0.00007 0.00040 0.00741 0.00575 -0.00206 -0.00223 -0.00010 -0.00028 0.00102 0.00093 0.00146 -0.00108 -0.00117 -0.00065 -0.00958 0.00428 0.00845 0.00337 -0.00141 0.00205 -0.00231 0.00080 0.00037 -0.00162 0.00269 -0.00015 0.00031 -0.00048 -0.00001 -0.00374 0.00031 -0.00360 0.00045 0.00032 -0.00015 0.00012 -0.00034 0.00559 -0.00177 -0.00068 -0.00458 -0.00167 0.00027 -0.00089 -0.00037 0.00044 0.00024 -0.00031 -0.00019 0.00241 0.00010 0.00001 0.00024 0.00019 0.00015 -0.00230 -0.00048 0.00278 0.00027 0.00205 0.00081 0.00012 0.00131 -0.00045 -0.00086 0.00127 -0.00078 -0.00049 0.00208 -0.00129 -0.00079 0.00148 0.00049 -0.00197 0.00002 0.00110 0.00063 -0.00052 -0.00057 -0.00071 -0.00013 -0.00029 0.00042 0.00676 0.00529 -0.00185 -0.00205 -0.00011 -0.00031 0.00090 0.00090 0.00122 -0.00097 -0.00097 -0.00064 -0.00876 0.00391 0.00774 0.00309 -0.00130 0.00187 -0.00211 0.00073 0.00034 -0.00147 0.00247 -0.00013 0.00029 -0.00051 -0.00009 -0.00343 0.00028 -0.00328 0.00043 0.00031 -0.00011 0.00010 -0.00032 2.70466 2.61042 2.76140 2.53026 2.66320 2.59129 2.56252 2.57720 2.60332 2.60357 1.92544 1.91814 2.70796 2.70740 2.08036 2.08804 2.08801 2.06711 1.90764 2.06986 2.30568 1.89242 1.89082 1.97003 2.07587 2.04440 2.14596 2.09283 1.83473 2.39383 2.05462 2.21451 1.89915 2.16952 2.05030 2.06198 2.17090 1.86628 1.94245 1.94218 1.89564 1.89562 1.91977 2.23434 2.03613 2.01271 0.00382 -3.13860 -0.00098 3.14045 -3.14159 -0.00016 0.00045 2.06815 -2.06708 3.14099 -1.07450 1.07346 -0.00503 -3.13934 0.00449 -3.13978 -0.00076 0.00108 3.14041 -3.14114 0.00018 -0.00084 -3.14019 -0.00009 -3.14140 3.14149 0.00018 -0.00205 -3.14147 3.13967 0.00025 -3.14135 -0.00004 0.00006 3.14137 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001860 0.000269 0.007292 0.001826 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.294007e-05 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 1 2 3 4 4 5 5 6 6 6 7 7 10 10 10 11 2 7 10 3 8 8 11 9 11 9 16 17 8 9 12 13 14 15 1.4283 1.3823 1.4616 1.3414 1.4102 1.3711 1.3565 1.364 1.3774 1.3776 1.0191 1.0151 1.4317 1.4326 1.1009 1.1048 1.1048 1.0938 -DE/DX = 0.0006|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0019|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 2 2 7 1 2 8 9 9 9 16 1 1 8 3 3 4 5 5 6 1 1 1 12 12 13 4 4 5 1 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 7 10 10 3 8 11 11 16 17 17 8 9 9 4 7 7 6 7 7 12 13 14 13 14 14 5 15 15 109.4315 118.6217 131.9467 108.4124 108.2188 112.8279 118.9321 117.0601 122.9804 119.9595 105.0497 137.201 117.7493 126.7629 108.8872 124.3499 117.3892 118.1148 124.496 106.929 111.2313 111.2428 108.6416 108.6435 110.0356 128.0261 116.6779 115.2959 -DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-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 = -0.0002|-DE/DX = 0.0001|-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 7 10 2 2 10 10 2 2 2 7 7 7 1 2 2 11 11 8 8 11 11 9 9 16 16 17 17 1 1 9 9 1 1 8 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 2 2 7 7 7 7 10 10 10 10 10 10 3 8 8 8 8 11 11 9 9 11 11 9 9 9 9 8 8 8 8 9 9 9 3 3 8 9 8 9 12 13 14 12 13 14 8 4 7 3 7 5 15 6 7 4 15 5 7 5 7 3 4 3 4 5 6 5 -0.1682 -180.1315 0.0499 180.0515 -179.9935 0.0081 -0.0257 118.4449 -118.505 180.0209 -61.5084 61.5416 0.214 -180.0953 -0.1861 -180.0732 0.0309 -0.0453 180.0528 -180.0161 -0.009 0.0361 -180.0608 0.002 -180.0056 180.0231 0.0155 0.0793 -180.0089 180.0781 -0.0101 -180.0038 0.0039 -0.0021 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0001|-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 = -0.0001|-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 0 144.0937 AuxInfo=1/0/N:10,11,7,9,8,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,7.2,8.2,9.2,10.2/rA:17NN2N2N2N2NC3C3C3CC3HHHHHH/rB:s1;s2;;;;s1;s3s4s7;s5s6s7;s1;s4s5;s10;s10;s10;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;; 0.000000 1.361219 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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 1.15929 0.83084 0.84077 0.70337 0.96436 0.95286 1.13743 0.11095 0.04662 0.40144 1.16021 0.82978 0.93377 0.81097 1.12468 0.79608 0.87129 0.23404 0.01656 0.26254 1.16002 0.82995 0.91702 0.79119 0.86794 1.11113 0.87263 -0.00078 0.23304 0.27114 1.15976 0.83033 0.89128 0.73388 0.91650 1.15071 0.86173 -0.11304 0.24550 0.28279 1.15973 0.83038 0.88524 0.73465 1.03623 1.00950 0.88750 0.16039 0.05036 0.31360 1.15904 0.83135 0.81983 0.73446 1.00409 0.95700 1.20386 0.19662 0.18138 0.53984 1.17419 0.81416 0.75338 0.30886 0.82098 0.94396 0.87189 -0.03712 0.00284 0.23804 1.17436 0.81407 0.77630 0.36379 0.88798 0.86460 0.82295 -0.03433 0.21648 0.22574 1.17441 0.81419 0.77859 0.19702 0.90201 0.85862 0.79026 0.10085 0.00005 0.17672 1.17422 0.81443 0.73398 0.71650 0.90873 0.82937 0.96183 0.19710 0.12905 0.17846 1.17448 0.81428 0.78249 0.47958 0.95729 0.84110 0.75209 0.13873 0.19457 0.20982 0.49943 0.22071 0.50884 0.24977 0.50881 0.24962 0.50927 0.24498 0.48831 0.16907 0.50300 0.16866 -1.6076 8.1613 0.0010 8.3181 -63.7464 -62.3245 -64.2586 -9.0246 0.0061 0.0102 -0.3032 1.1186 -0.8154 -9.0246 0.0061 0.0102 -0.4771 64.1435 -0.0098 3.5082 14.5947 -0.0225 -1.9573 -5.8277 0.0264 0.0063 -1058.4005 -740.9838 -69.2068 -76.3009 0.0514 41.6253 0.1325 0.0356 0.0285 -310.4173 -200.0586 -151.9239 0.0234 0.0276 1.7742 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0937 AuxInfo=1/0/N:10,11,7,9,8,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,7.2,8.2,9.2,10.2/rA:17NN2N2N2N2NC3C3C3CC3HHHHHH/rB:s1;s2;;;;s1;s3s4s7;s5s6s7;s1;s4s5;s10;s10;s10;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;; 0.000000 1.428288 0.000000 2.247128 1.341381 0.000000 3.558245 3.557030 2.486562 0.000000 3.759680 4.597112 4.138208 2.457492 0.000000 3.233073 4.572822 4.799174 4.250921 2.342478 0.000000 1.382310 2.294435 2.312045 2.478913 2.398885 2.487135 0.000000 2.233462 2.229513 1.410186 1.371106 2.742766 3.750080 1.431716 0.000000 2.620948 3.720770 3.646967 2.875610 1.363996 1.377624 1.432639 2.451998 0.000000 1.461628 2.485239 3.611800 4.974428 4.732738 3.446055 2.597730 3.682157 3.412403 0.000000 4.044076 4.463270 3.630353 1.356499 1.377389 3.604976 2.706078 2.272262 2.361241 5.294246 0.000000 2.070111 2.474517 3.786696 5.591612 5.697885 4.545133 3.413964 4.233152 4.422111 1.100873 6.107572 0.000000 2.127568 3.216218 4.247486 5.370005 4.837285 3.301800 2.977853 4.163658 3.512715 1.104815 5.539155 1.791672 0.000000 2.127716 3.216717 4.246633 5.370174 4.837857 3.302647 2.978216 4.163826 3.513320 1.104824 5.539649 1.791701 1.810425 0.000000 5.136157 5.492111 4.550701 2.090162 2.093102 4.435252 3.799181 3.268715 3.322225 6.383430 1.093790 7.200951 6.600116 6.600325 0.000000 4.238096 5.549593 5.668288 4.762165 2.487301 1.019064 3.375945 4.504139 2.052722 4.441345 3.860654 5.542177 4.225007 4.225879 4.491289 0.000000 3.056376 4.479342 4.983738 4.913089 3.285778 1.015136 2.761280 4.166502 2.109710 2.835495 4.459805 3.921377 2.591540 2.592704 5.362595 1.761311 0.000000 1.7106086 1.2460620 0.7243338 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= 121 121 121 121 122 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 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= 2963 LenP2D= 10913. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.95D-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= 121 121 121 121 122 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -521.788650303684 -521.719571151123 0.069079152561 -521.881981361212 -0.162410210089 -521.892986151225 -0.011004790013 -521.926200454309 -0.033214303084 -521.928609558603 -0.002409104294 -521.928995187341 -0.000385628738 -521.929034628373 -0.000039441032 -521.929038576786 -0.000003948413 -521.928990901538 0.000047675248 -521.928990758910 0.000000142629 -521.928991016152 -0.000000257242 -521.928991038751 -0.000000022600 -521.928991054587 -0.000000015835 -521.928991055827 -0.000000001241 -521.928991055877 -0.000000000049 -521.928991055879 -0.000000000002 -521.928991055897 -0.000000000018 -521.928991056 18 5.198404786660e+02 -2.396335034645e+03 7.644956619752e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29192442. IVT= 64700 IEndB= 64700 NGot= 402653184 MDV= 374437229 LenX= 374437229 LenY= 374421904 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. -6.32463771e-01 3.21088463e+00 4.01287801e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 7 7 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 0.029219010 0.034370753 -0.000004278 -0.053807134 -0.006680634 -0.000081028 0.031671519 -0.032691955 0.000084703 -0.008608735 -0.012817809 0.000005202 0.001687597 -0.003822160 0.000016948 0.005125289 -0.006860486 0.000015881 0.004023044 -0.014549728 0.000012928 0.000486917 0.027010172 -0.000036731 0.000055607 0.003115447 -0.000033721 -0.009949414 -0.000940524 0.000032635 0.003488319 0.010605204 -0.000041436 0.007944416 -0.003116074 0.000003728 0.000990940 -0.000726311 -0.000051902 0.001004777 -0.000748381 0.000057958 -0.007448317 0.001283890 0.000020782 0.008335027 0.000449512 -0.000009092 -0.014218862 0.006119083 0.000007425 0.053807134 0.013291766 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -521.935766592740 -521.935795996812 -0.000029404071 -521.935786654109 0.000009342703 -521.935798783851 -0.000012129742 -521.935799242982 -0.000000459132 -521.935799277999 -0.000000035016 -521.935799301341 -0.000000023342 -521.935799301540 -0.000000000199 -521.935799301625 -0.000000000085 -521.935799301634 -0.000000000009 -521.935799302 10 5.197254340279e+02 -2.393166502655e+03 7.630406421508e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29192427. IVT= 64700 IEndB= 64700 NGot= 402653184 MDV= 374437229 LenX= 374437229 LenY= 374421904 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. (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 -14.106515 -14.083739 -14.050479 -14.040412 -14.015051 -14.010639 -10.024138 -9.979372 -9.978268 -9.972946 -9.971468 -1.022447 -0.927388 -0.884444 -0.860119 -0.811868 -0.754006 -0.695700 -0.642539 -0.613082 -0.574071 -0.535206 -0.525251 -0.490115 -0.475360 -0.464635 -0.431465 -0.412931 -0.403754 -0.395615 -0.375952 -0.333958 -0.294044 -0.278487 -0.266950 -0.263879 -0.236442 -0.218039 -0.215313 -0.099068 -0.057446 -0.028599 0.013407 0.044937 0.070278 0.075756 0.076350 0.094374 0.130960 0.137931 0.146690 0.154729 0.159395 0.185957 0.192983 0.206364 0.217158 0.222198 0.236528 0.247558 0.273433 0.279399 0.284024 0.295857 0.322287 0.330402 0.336945 0.345465 0.371071 0.385011 0.402978 0.416458 0.429524 0.440633 0.454865 0.465571 0.477109 0.500370 0.505485 0.548728 0.576002 0.584666 0.600553 0.613173 0.629139 0.642979 0.651264 0.659089 0.686505 0.719054 0.772438 0.808449 0.821791 0.835627 0.852000 0.915468 0.953243 0.960325 1.012113 1.024246 1.038336 1.078913 1.105290 1.150787 1.168363 1.254330 1.302389 1.377313 1.411861 1.451338 1.499676 22.293171 22.459936 22.496956 22.549621 22.651588 31.358506 31.425589 31.457962 31.493665 31.522804 31.541635 22.044578 22.048524 22.046008 22.046018 22.046053 22.046033 15.957549 15.952487 15.952400 15.957065 15.956475 1.905472 1.839266 1.959405 2.094040 2.131049 1.879734 1.791928 1.893654 1.710871 1.685954 1.492174 1.689198 1.610552 1.759880 1.121458 1.706614 1.098523 1.232159 1.419405 1.349371 1.389967 1.926432 1.692937 1.556674 2.031880 2.167362 1.760052 1.913515 2.084704 1.788373 2.151773 1.302983 1.931976 1.784479 2.141555 1.224729 1.559725 1.920906 1.936435 1.247453 2.057091 1.846964 2.083531 1.180089 1.393497 1.620304 2.108220 1.654169 1.245584 2.168567 1.591902 1.419796 1.578337 1.386684 2.450973 1.396480 2.433470 2.617382 2.569418 2.293209 1.500336 1.909279 2.407268 2.684503 1.977759 2.017476 2.729011 1.983167 3.526773 2.417366 2.018391 1.935447 2.489189 2.160725 2.046542 2.541018 1.997392 2.290122 2.048683 2.477297 2.827862 2.552517 2.851428 2.538140 2.789453 2.601465 2.664724 2.685697 2.529763 2.705718 2.753399 2.747574 2.861739 2.751911 3.736321 3.451015 3.868582 3.977122 4.095713 4.193351 57.412911 57.398682 57.392652 57.404854 57.391335 80.099509 80.071789 80.054931 80.061317 80.072083 80.064873 5.197254340279D+02 PT370.600S 2017-10-18T13:14:21.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N N N N N N C C C C C H H H H H H -0.147916 -0.039923 -0.053267 0.040552 -0.067588 -0.627469 0.108819 -0.111942 0.207287 -0.643673 -0.344423 0.279865 0.241391 0.241561 0.245758 0.342628 0.328340 0.00000 -14.01064 -10.02414 -9.97937 -9.97827 -9.97295 -9.97147 -1.02245 -0.92739 -0.88444 -0.86012 -0.81187 -0.75401 -0.69570 -0.64254 -0.61308 -0.57407 -0.53521 -0.52525 -0.49011 -0.47536 -0.46464 -0.43147 -0.41293 -0.40375 -0.39562 -0.37595 -0.33396 -0.29404 -0.27849 -0.26695 -0.26388 -0.23644 -0.21804 -0.21531 -0.09907 -0.05745 -0.02860 0.01341 0.04494 0.07028 0.07576 0.07635 0.09437 0.13096 0.13793 0.14669 0.15473 0.15939 0.18596 0.19298 0.20636 0.21716 0.22220 0.23653 0.24756 0.27343 0.27940 0.28402 0.29586 0.32229 0.33040 0.33694 0.34546 0.37107 0.38501 0.40298 0.41646 0.42952 0.44063 0.45486 0.46557 0.47711 0.50037 0.50548 0.54873 0.57600 0.58467 0.60055 0.61317 0.62914 0.64298 0.65126 0.65909 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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 N 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 N 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 1.15933 0.83082 0.83919 0.72687 0.96238 0.94550 1.12712 0.09278 0.08631 0.40632 1.16047 0.82956 0.94873 0.85460 1.07879 0.76047 0.86770 0.23587 0.03043 0.28222 1.16010 0.82988 0.92115 0.81023 0.86165 1.09785 0.85914 0.00457 0.23621 0.27657 1.15982 0.83025 0.89618 0.74625 0.91523 1.13785 0.85953 -0.10438 0.24324 0.28205 1.15972 0.83039 0.88506 0.73089 1.04114 1.00757 0.88916 0.16320 0.04637 0.31347 1.15906 0.83135 0.81907 0.74283 0.99898 0.95367 1.20134 0.20705 0.18018 0.53608 1.17417 0.81414 0.75617 0.27732 0.82929 0.94640 0.87379 -0.04491 -0.00305 0.22544 1.17434 0.81404 0.77804 0.34881 0.88783 0.87112 0.82910 -0.04595 0.21729 0.22730 1.17440 0.81419 0.77825 0.19835 0.90157 0.85958 0.79202 0.10306 -0.00562 0.17845 1.17421 0.81442 0.73573 0.71268 0.89540 0.84755 0.96158 0.18096 0.13717 0.18164 1.17447 0.81426 0.78301 0.47470 0.95980 0.84379 0.75242 0.14343 0.19559 0.21199 0.50383 0.21489 0.50899 0.25194 0.50897 0.25187 0.51432 0.23655 0.48386 0.17111 0.49392 0.17462 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N N N N N N C C C C C H H H H H H -0.176613 -0.048847 -0.057332 0.033974 -0.066962 -0.629606 0.151250 -0.101927 0.205740 -0.641339 -0.353458 0.281275 0.239068 0.239160 0.249134 0.345033 0.331452 0.00000 -5.90110054e-01 3.21249458e+00 -2.70530234e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4999 8.1653 -0.0007 8.3020 -63.8153 -62.1193 -64.3832 -8.3025 0.0013 -0.0026 -0.3761 1.3200 -0.9439 -8.3025 0.0013 -0.0026 -0.3428 62.8326 -0.0064 4.0325 13.4053 -0.0232 -1.7516 -6.0804 0.0081 0.0071 -1068.2117 -743.6422 -69.3669 -71.2456 -0.0205 40.1444 -0.0112 -0.0274 0.0036 -309.4927 -201.0166 -152.8398 0.0064 -0.0189 0.3092 0 -521.9357993 9.861E-9 5.496E-4 -0.2796112,0.9813789,-0.7017677,-6.1727261,0.0009797,-0.0019502 C01 [X(C5H6N6)] -0.5901101 3.2124946 -0.0002705 @ -0.000318006 0.000861202 0.000166794 0.001426140 -0.002019721 -0.000459652 -0.001459454 0.001724690 0.000490864 0.000161773 0.000718029 0.000017474 -0.000158733 0.000052151 0.000040498 0.000081625 -0.000175200 -0.000008756 -0.000208565 0.000435606 0.000022383 0.000465667 -0.000904486 -0.000273572 0.000224491 -0.000197247 0.000026319 0.000208491 -0.000165346 0.000068167 -0.000014273 -0.000763812 -0.000144443 0.000067966 0.000075347 -0.000003725 -0.000066280 0.000041268 0.000012135 -0.000042976 0.000000122 -0.000011889 -0.000071085 0.000036884 0.000063452 -0.000032199 0.000110875 -0.000001855 -0.000264581 0.000169638 -0.000004195 144.0937 AuxInfo=1/0/N:10,11,7,9,8,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,7.2,8.2,9.2,10.2/rA:17NN2N2N2N2NC3C3C3CC3HHHHHH/rB:s1;s2;;;;s1;s3s4s7;s5s6s7;s1;s4s5;s10;s10;s10;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000192944 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C5H6N6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 144.0937 0 1 AuxInfo=1/0/N:10,11,7,9,8,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,7.2,8.2,9.2,10.2/rA:17NN2N2N2N2NC3C3C3CC3HHHHHH/rB:s1;s2;;;;s1;s3s4s7;s5s6s7;s1;s4s5;s10;s10;s10;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11632.inp" -scrdir="/scratch/" chk=000192944-Freq.chk nprocshared=4 mem=3GB #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 000192944 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 14 14 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 2 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| 0.001981 0.000539 0.006162 0.002183 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.415050e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 588.4646461221 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 0 144.0937 AuxInfo=1/0/N:10,11,7,9,8,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,7.2,8.2,9.2,10.2/rA:17NN2N2N2N2NC3C3C3CC3HHHHHH/rB:s1;s2;;;;s1;s3s4s7;s5s6s7;s1;s4s5;s10;s10;s10;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;; 0.000000 1.428288 0.000000 2.247128 1.341381 0.000000 3.558244 3.557029 2.486561 0.000000 3.759680 4.597111 4.138207 2.457492 0.000000 3.233074 4.572822 4.799174 4.250921 2.342478 0.000000 1.382310 2.294435 2.312044 2.478912 2.398884 2.487135 0.000000 2.233462 2.229513 1.410185 1.371106 2.742767 3.750080 1.431716 0.000000 2.620948 3.720770 3.646966 2.875610 1.363995 1.377625 1.432639 2.451998 0.000000 1.461629 2.485239 3.611800 4.974428 4.732738 3.446055 2.597730 3.682158 3.412403 0.000000 4.044076 4.463270 3.630352 1.356499 1.377389 3.604976 2.706077 2.272261 2.361241 5.294246 0.000000 2.070111 2.474517 3.786697 5.591612 5.697885 4.545133 3.413964 4.233153 4.422111 1.100873 6.107571 0.000000 2.127567 3.216218 4.247486 5.370005 4.837284 3.301800 2.977853 4.163658 3.512716 1.104814 5.539155 1.791672 0.000000 2.127716 3.216717 4.246633 5.370174 4.837857 3.302647 2.978216 4.163826 3.513320 1.104824 5.539649 1.791700 1.810424 0.000000 5.136158 5.492111 4.550701 2.090163 2.093102 4.435252 3.799181 3.268715 3.322225 6.383431 1.093791 7.200952 6.600116 6.600325 0.000000 4.238097 5.549592 5.668288 4.762165 2.487300 1.019064 3.375945 4.504139 2.052722 4.441345 3.860654 5.542177 4.225008 4.225879 4.491289 0.000000 3.056377 4.479342 4.983738 4.913089 3.285778 1.015136 2.761281 4.166503 2.109710 2.835495 4.459805 3.921377 2.591540 2.592704 5.362595 1.761311 0.000000 C5H6N6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0937 AuxInfo=1/0/N:10,11,7,9,8,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,7.2,8.2,9.2,10.2/rA:17NN2N2N2N2NC3C3C3CC3HHHHHH/rB:s1;s2;;;;s1;s3s4s7;s5s6s7;s1;s4s5;s10;s10;s10;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;; 1.7106085 1.2460622 0.7243338 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= 2963 LenP2D= 10913. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.95D-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= 121 121 121 121 121 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -521.795170026965 -521.701976004670 0.093194022295 -521.885508563938 -0.183532559268 -521.899674224828 -0.014165660891 -521.931895318824 -0.032221093996 -521.935313555786 -0.003418236962 -521.935853879282 -0.000540323495 -521.935893438266 -0.000039558984 -521.935900897190 -0.000007458924 -521.935902277253 -0.000001380064 -521.935838537696 0.000063739557 -521.935838600641 -0.000000062945 -521.935838614573 -0.000000013931 -521.935838656831 -0.000000042259 -521.935838666542 -0.000000009711 -521.935838666861 -0.000000000320 -521.935838666903 -0.000000000042 -521.935838666912 -0.000000000009 -521.935838666913 -0.000000000001 -521.935838667 19 5.197252720682e+02 -2.393166314186e+03 7.630405573284e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29192627. IVT= 64900 IEndB= 64900 NGot= 402653184 MDV= 374437029 LenX= 374437029 LenY= 374421704 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= 402652888 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29184861. 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= 3.84D+02 1.53D+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= 1.86D+02 2.61D+00. 51 vectors produced by pass 2 Test12= 5.99D-15 1.85D-09 XBig12= 1.00D+00 1.44D-01. 51 vectors produced by pass 3 Test12= 5.99D-15 1.85D-09 XBig12= 9.83D-04 4.28D-03. 42 vectors produced by pass 4 Test12= 5.99D-15 1.85D-09 XBig12= 1.82D-07 4.90D-05. 11 vectors produced by pass 5 Test12= 5.99D-15 1.85D-09 XBig12= 2.54D-11 6.72D-07. 2 vectors produced by pass 6 Test12= 5.99D-15 1.85D-09 XBig12= 2.92D-15 6.40D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 259 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.521 2.545 115.289 0.002 -0.002 43.629 254.012 4.382 291.575 -0.016 -0.014 67.017 (Enter /mnt/data/applications/G09/g09/l716.exe) PT437.600S 2017-10-18T13:16:22.000+02:00 -14.10651 -14.08373 -14.05049 -14.04041 -14.01506 -14.01064 -10.02414 -9.97937 -9.97827 -9.97295 -9.97148 -1.02245 -0.92739 -0.88445 -0.86012 -0.81187 -0.75400 -0.69570 -0.64254 -0.61308 -0.57407 -0.53521 -0.52525 -0.49011 -0.47536 -0.46463 -0.43147 -0.41293 -0.40376 -0.39562 -0.37595 -0.33396 -0.29404 -0.27849 -0.26695 -0.26389 -0.23644 -0.21804 -0.21531 -0.09907 -0.05745 -0.02860 0.01341 0.04493 0.07028 0.07575 0.07635 0.09437 0.13096 0.13792 0.14667 0.15472 0.15939 0.18596 0.19295 0.20635 0.21713 0.22219 0.23650 0.24745 0.27344 0.27938 0.28403 0.29585 0.32227 0.33034 0.33696 0.34545 0.37106 0.38501 0.40298 0.41648 0.42954 0.44064 0.45480 0.46560 0.47712 0.50035 0.50549 0.54872 0.57601 0.58465 0.60055 0.61317 0.62913 0.64296 0.65128 0.65909 0.68653 0.71902 0.77246 0.80844 0.82176 0.83562 0.85203 0.91547 0.95321 0.96034 1.01211 1.02423 1.03835 1.07892 1.10525 1.15075 1.16835 1.25433 1.30238 1.37728 1.41183 1.45132 1.49967 22.29317 22.45993 22.49695 22.54962 22.65159 31.35851 31.42558 31.45797 31.49367 31.52280 31.54164 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N N N N N N C C C C C H H H H H H -0.176634 -0.048814 -0.057384 0.034070 -0.066885 -0.629570 0.151480 -0.102045 0.205631 -0.641424 -0.353643 0.281290 0.239089 0.239181 0.249152 0.345039 0.331468 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N N N N N N C C C C C -0.176634 -0.048814 -0.057384 0.034070 -0.066885 0.046937 0.151480 -0.102045 0.205631 0.118136 -0.104491 0.00000 8.84794291e-01 3.14410662e+00 2.71422586e-04 1.20521164e+02 2.54545020e+00 1.15289157e+02 2.47518246e-03 -2.08473271e-03 4.36291416e+01 0.0002 0.0004 0.0005 7.9190 13.8901 13.9478 94.8357 160.2227 203.3132 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 94.8222 160.2132 203.3108 211.5040 219.7115 313.9284 340.0273 383.0597 489.9699 520.2740 537.9747 562.8289 569.6683 614.8642 645.0483 672.2630 740.0035 793.9788 836.1838 877.1468 935.2619 960.9747 1060.7271 1119.9111 1129.2288 1156.4579 1196.3778 1240.6928 1296.7118 1321.1068 1353.9755 1390.2858 1426.2999 1443.9466 1477.1160 1479.9193 1518.6110 1587.1532 1627.7833 2986.3717 3073.7074 3119.2673 3172.0750 3545.1048 3704.6986 3.3991 1.1659 6.4967 3.8422 3.2163 5.3248 3.1215 1.1384 6.5961 7.1985 1.2629 5.7844 4.2197 5.7459 6.5059 11.0843 6.7762 11.6144 6.7830 6.3680 1.4266 2.1631 9.7791 1.3050 2.8581 3.4057 4.3848 5.8127 2.9976 7.4579 2.8222 2.8616 2.1268 1.6187 1.0435 1.0668 7.2311 2.4177 1.9851 1.0348 1.1031 1.0982 1.0923 1.0461 1.1036 0.0180 0.0176 0.1582 0.1013 0.0915 0.3092 0.2126 0.0984 0.9330 1.1480 0.2153 1.0796 0.8068 1.2799 1.5949 2.9515 2.1863 4.3139 2.7943 2.8867 0.7352 1.1769 6.4827 0.9644 2.1473 2.6836 3.6978 5.2717 2.9697 7.6691 3.0483 3.2589 2.5492 1.9885 1.3415 1.3766 9.8253 3.5883 3.0990 5.4376 6.1403 6.2954 6.4758 7.7457 8.9241 0.2577 2.4211 1.1964 2.5730 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