Gaussian 09 GINC-KIMIK2125 CBGUSER 000030119 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 130.087 0 1 AuxInfo=1/0/N:8,6,7,10,9,4,5,3,1,2/E:(6,7)/CRV:4.3,5.3,9.2,10.2/rA:23N2N2NNNCCCC3C3HHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s1s2s3;s2s4s5;s6;s6;s7;s7;s8;s8;s8;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8971.inp" -scrdir="/scratch/" chk=000030119.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 000030119 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 7 9 9 10 9 18 19 10 20 21 10 22 23 7 8 11 12 13 14 15 16 17 1.4569 1.2952 1.3807 1.3086 1.3782 1.0137 1.0143 1.3743 1.0141 1.0142 1.3773 1.0141 1.0143 1.5236 1.522 1.096 1.0965 1.0967 1.0969 1.0947 1.0944 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 7 9 9 9 18 10 10 20 10 10 22 7 7 7 8 8 11 1 1 1 6 6 13 6 6 6 15 15 16 1 1 2 2 2 4 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 9 10 18 19 19 20 21 21 22 23 23 8 11 12 11 12 12 6 13 14 13 14 14 15 16 17 16 17 17 2 3 3 4 5 5 117.3421 117.7192 122.4141 120.6816 116.9043 121.5166 121.1024 117.3809 121.9178 121.1327 116.9495 112.6246 109.1185 109.7766 109.1254 108.8696 107.1756 109.843 110.4381 110.6476 108.367 109.0582 108.4335 110.063 111.5784 110.9752 107.7286 107.9961 108.3698 114.5075 127.1703 118.3119 120.7287 127.0904 112.1807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 9 9 9 7 7 10 10 9 9 18 18 19 19 20 20 21 21 22 22 23 23 8 8 8 11 11 11 12 12 12 7 7 7 11 11 11 12 12 12 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 9 9 9 9 10 10 9 9 9 9 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 13 14 2 3 1 3 4 5 1 2 1 2 2 5 2 5 2 4 2 4 1 13 14 1 13 14 1 13 14 15 16 17 15 16 17 15 16 17 -179.8994 60.6301 -59.4383 -179.5438 -0.7423 -90.0099 91.0749 -179.8068 0.3727 0.6365 179.3978 -179.3918 -0.6305 -179.9973 -0.1519 0.1049 179.9503 0.0102 -179.8232 179.917 0.0836 60.5084 -178.7626 -60.9101 -178.1499 -57.4209 60.4316 -60.9711 59.7579 177.6104 176.9338 -63.5247 57.4441 55.596 175.1375 -63.8937 -61.0725 58.469 179.4378 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 106 138 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 23 23 23 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= 3741 NPrTT= 18777 LenC2= 3562 LenP2D= 12343. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 2.77D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00266 0.00377 0.00457 0.00743 0.01518 0.01736 0.01943 0.01999 0.02198 0.02277 0.02433 0.03060 0.03637 0.04758 0.04909 0.05289 0.05568 0.05743 0.06124 0.08417 0.11177 0.12242 0.13225 0.14187 0.14731 0.15803 0.15937 0.15995 0.16007 0.16024 0.16084 0.17938 0.18772 0.21994 0.22639 0.23401 0.24968 0.25706 0.28454 0.29945 0.30309 0.30504 0.33543 0.34042 0.34075 0.34161 0.34210 0.34312 0.34335 0.36090 0.39695 0.42937 0.45184 0.45298 0.45313 0.45410 0.46015 0.48739 0.52226 0.56002 0.61329 0.68048 1.49605 RFO step: Lambda=-1.32237563D-07. 1 2 3 0.00263297 0.00000346 0.00000000 0.00000191 0.00000022 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 2.78473 2.52827 2.64063 2.54072 2.63448 1.91721 1.92063 2.62167 1.91816 1.92036 2.59022 2.03157 1.92403 2.91672 2.91550 2.09523 2.09298 2.10917 2.11362 2.08953 2.08711 2.09174 2.08523 2.09468 2.12841 2.04890 2.10585 2.14076 2.04073 2.10163 1.93377 2.14395 2.20538 1.96740 1.90098 1.88993 1.91726 1.91703 1.86841 1.92937 1.93555 1.94672 1.89859 1.88948 1.86194 1.94524 1.92509 1.93631 1.89345 1.88314 1.87854 2.16858 2.16309 1.95151 2.03469 2.16169 2.08680 -3.04168 1.13420 -0.93844 -3.13745 0.00357 0.01313 -3.12795 3.14113 0.00148 -0.00465 3.13644 3.12994 -0.01216 3.12735 -0.01610 -0.00135 3.13838 -0.00271 3.14088 3.12553 -0.01406 1.13996 -3.01404 -0.99712 -3.01063 -0.88145 1.13546 -0.98456 1.14463 -3.12164 -3.08073 -0.97636 1.10353 1.07906 -3.09975 -1.01987 -0.97162 1.13275 -3.07054 0.00001 -0.00002 0.00001 -0.00007 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00014 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00006 -0.00007 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 -0.00004 0.00003 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00009 0.00009 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00003 0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00003 0.00010 -0.00009 0.00005 -0.00013 -0.00005 -0.00008 -0.00014 -0.00001 0.00003 -0.00006 0.00052 0.00004 0.00001 0.00007 -0.00001 0.00000 0.00014 0.00002 0.00000 0.00000 -0.00003 -0.00037 0.00002 -0.00008 0.00002 0.00008 0.00006 -0.00016 0.00008 -0.00036 0.00027 0.00008 -0.00007 -0.00009 -0.00001 0.00009 0.00005 0.00004 0.00002 0.00015 -0.00023 -0.00008 0.00020 -0.00006 0.00003 -0.00026 -0.00001 0.00007 0.00004 0.00014 -0.00009 0.00009 0.00000 0.00001 -0.00011 0.00010 -0.00191 -0.00192 -0.00179 -0.00009 0.00041 0.00048 0.00003 -0.00051 -0.00054 -0.00151 -0.00107 0.00061 0.00106 -0.00032 -0.00029 0.00082 0.00085 0.00048 0.00045 -0.00030 -0.00033 -0.00023 -0.00008 -0.00008 -0.00023 -0.00008 -0.00009 -0.00024 -0.00009 -0.00010 0.00106 0.00100 0.00100 0.00116 0.00111 0.00111 0.00103 0.00098 0.00097 0.00004 0.00000 0.00001 -0.00004 0.00001 0.00002 0.00005 0.00005 0.00000 0.00000 0.00002 0.00017 -0.00002 0.00001 0.00004 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00006 0.00002 -0.00015 0.00012 -0.00005 -0.00007 0.00011 0.00004 -0.00008 0.00003 0.00004 -0.00010 0.00005 -0.00006 0.00004 0.00002 0.00005 -0.00014 0.00008 0.00001 -0.00003 0.00003 0.00001 0.00008 -0.00007 0.00008 0.00003 -0.00013 -0.00015 0.00011 0.00004 -0.00010 0.00007 0.00003 -0.00220 -0.00216 -0.00216 0.00095 0.00043 -0.00017 0.00029 -0.00035 -0.00034 0.00139 0.00093 0.00054 0.00008 -0.00068 -0.00069 0.00038 0.00037 0.00016 0.00018 -0.00065 -0.00064 0.00026 0.00012 0.00015 0.00015 0.00001 0.00004 0.00014 0.00001 0.00004 -0.00027 -0.00012 -0.00027 -0.00014 0.00002 -0.00013 -0.00015 0.00001 -0.00015 0.00007 0.00010 -0.00008 0.00001 -0.00013 -0.00003 -0.00004 -0.00009 -0.00001 0.00003 -0.00004 0.00068 0.00002 0.00002 0.00011 0.00000 0.00000 0.00013 0.00002 -0.00001 -0.00001 -0.00003 -0.00036 -0.00004 -0.00006 -0.00013 0.00020 0.00001 -0.00023 0.00019 -0.00033 0.00020 0.00011 -0.00003 -0.00019 0.00004 0.00003 0.00010 0.00006 0.00007 0.00001 -0.00015 -0.00007 0.00017 -0.00003 0.00004 -0.00017 -0.00008 0.00015 0.00006 0.00001 -0.00024 0.00020 0.00005 -0.00009 -0.00004 0.00013 -0.00411 -0.00408 -0.00395 0.00086 0.00084 0.00031 0.00032 -0.00086 -0.00089 -0.00012 -0.00013 0.00115 0.00114 -0.00099 -0.00097 0.00119 0.00121 0.00064 0.00062 -0.00095 -0.00097 0.00004 0.00005 0.00007 -0.00008 -0.00007 -0.00005 -0.00010 -0.00008 -0.00006 0.00078 0.00088 0.00073 0.00103 0.00113 0.00097 0.00088 0.00098 0.00083 2.78480 2.52837 2.64055 2.54073 2.63436 1.91719 1.92060 2.62159 1.91814 1.92039 2.59018 2.03226 1.92405 2.91673 2.91561 2.09523 2.09298 2.10930 2.11363 2.08952 2.08710 2.09172 2.08487 2.09464 2.12835 2.04877 2.10605 2.14077 2.04050 2.10182 1.93344 2.14415 2.20549 1.96737 1.90079 1.88997 1.91729 1.91712 1.86847 1.92944 1.93556 1.94657 1.89852 1.88966 1.86191 1.94528 1.92492 1.93623 1.89360 1.88320 1.87855 2.16834 2.16329 1.95156 2.03460 2.16165 2.08693 -3.04579 1.13012 -0.94239 -3.13660 0.00441 0.01344 -3.12762 3.14026 0.00060 -0.00476 3.13630 3.13109 -0.01102 3.12636 -0.01707 -0.00016 3.13960 -0.00207 3.14151 3.12458 -0.01503 1.14000 -3.01399 -0.99705 -3.01072 -0.88152 1.13541 -0.98465 1.14454 -3.12171 -3.07995 -0.97548 1.10426 1.08009 -3.09863 -1.01890 -0.97074 1.13373 -3.06972 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000138 0.000026 0.008828 0.002633 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.633773e-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 R21 R22 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 7 9 9 10 9 18 19 10 20 21 10 22 23 7 8 11 12 13 14 15 16 17 1.4736 1.3379 1.3974 1.3445 1.3941 1.0145 1.0164 1.3873 1.015 1.0162 1.3707 1.0751 1.0182 1.5435 1.5428 1.1087 1.1076 1.1161 1.1185 1.1057 1.1044 1.1069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 7 9 9 9 18 10 10 20 10 10 22 7 7 7 8 8 11 1 1 1 6 6 13 6 6 6 15 15 16 1 1 2 2 2 4 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 9 10 18 19 19 20 21 21 22 23 23 8 11 12 11 12 12 6 13 14 13 14 14 15 16 17 16 17 17 2 3 3 4 5 5 119.4747 120.0163 121.9489 117.3933 120.6565 122.6565 116.9251 120.4142 110.7968 122.8393 126.3589 112.7237 108.9181 108.2851 109.8508 109.8375 107.052 110.5447 110.8989 111.5389 108.7812 108.2594 106.6814 111.454 110.2996 110.9425 108.4865 107.8959 107.6326 124.2506 123.9361 111.8134 116.5791 123.8558 119.565 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 9 9 9 7 7 10 10 9 9 18 18 19 19 20 20 21 21 22 22 23 23 8 8 8 11 11 11 12 12 12 7 7 7 11 11 11 12 12 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 9 9 9 9 10 10 9 9 9 9 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 6 13 14 2 3 1 3 4 5 1 2 1 2 2 5 2 5 2 4 2 4 1 13 14 1 13 14 1 13 14 15 16 17 15 16 17 15 16 -174.2753 64.985 -53.7685 -179.7629 0.2043 0.7525 -179.2183 179.9733 0.0849 -0.2662 179.7047 179.3323 -0.6969 179.1842 -0.9223 -0.0774 179.8161 -0.1553 179.9594 179.0798 -0.8055 65.3151 -172.6917 -57.131 -172.4966 -50.5034 65.0572 -56.4109 65.5823 -178.857 -176.5128 -55.9413 63.2275 61.8256 -177.6029 -58.434 -55.6696 64.9019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.087 AuxInfo=1/0/N:8,6,7,10,9,4,5,3,1,2/E:(6,7)/CRV:4.3,5.3,9.2,10.2/rA:23N2N2NNNCCCC3C3HHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s1s2s3;s2s4s5;s6;s6;s7;s7;s8;s8;s8;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.251112 0.000000 2.394580 2.368658 0.000000 4.256257 2.332183 4.376783 0.000000 3.304749 2.404885 3.407682 2.283617 0.000000 2.439451 4.681205 4.307683 6.520827 5.278472 0.000000 1.456895 3.597423 2.803961 5.637454 4.348486 1.523619 0.000000 2.955527 4.963303 5.012485 6.349340 4.963286 1.522012 2.534189 0.000000 1.295232 1.380677 1.378177 3.579918 2.784210 3.643499 2.352359 4.162246 0.000000 3.019165 1.308623 3.138837 1.374293 1.377323 5.318880 4.334119 5.251233 2.302080 0.000000 3.382004 5.629834 4.897064 7.532661 6.155541 1.096030 2.148623 2.147303 4.475952 6.284890 0.000000 2.697850 4.794551 4.727514 6.656857 5.764222 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4.207864 2.324110 4.628698 0.000000 2.566539 2.395781 4.188831 2.383272 0.000000 2.479960 4.893781 4.363373 6.468083 4.351312 0.000000 1.473616 3.750033 2.844074 5.677102 3.948746 1.543460 0.000000 3.057194 5.230449 5.025635 6.532674 4.386897 1.542815 2.569486 0.000000 1.337905 1.397362 1.394108 3.619946 2.808045 3.734102 2.429342 4.261327 0.000000 2.823570 1.344490 3.569498 1.387330 1.370683 5.098726 4.295240 5.246756 2.374856 0.000000 3.425029 5.831167 4.962487 7.524427 5.443810 1.108748 2.172846 2.184339 4.575855 6.145265 0.000000 2.683902 4.983372 4.799226 6.305420 4.074776 1.107556 2.163706 2.183278 3.983835 4.984331 1.782189 0.000000 2.142592 4.120220 2.901140 6.131879 4.554661 2.176526 1.116125 3.516905 2.796062 4.786287 2.434080 2.523410 0.000000 2.152385 4.079303 2.757830 6.141655 4.624230 2.171416 1.118479 2.777063 2.733336 4.800920 2.523166 3.080830 1.792600 0.000000 4.029393 6.192342 6.101742 7.296201 5.042250 2.202460 3.532683 1.105732 5.286338 6.060343 2.555964 2.516333 4.359637 3.808191 0.000000 2.708461 4.562568 4.803120 5.613145 3.497258 2.186868 2.794547 1.104449 3.829148 4.400603 3.101708 2.557603 3.839138 3.084375 1.793573 0.000000 3.512644 5.556459 5.057569 7.019917 5.073665 2.196888 2.862548 1.106903 4.524874 5.748214 2.527166 3.107856 3.828265 2.614415 1.788877 1.784846 0.000000 2.689445 3.265147 1.014545 5.589046 4.884268 4.081368 2.555148 4.868197 2.114171 4.451688 4.474356 4.649802 2.442828 2.258473 5.931182 4.869738 4.791313 0.000000 3.294633 2.413533 1.016356 4.564831 4.649901 5.371004 3.858580 5.972017 2.068900 3.757806 5.977335 5.776012 3.871252 3.724032 7.055063 5.668815 5.968173 1.764601 0.000000 4.871100 3.265796 5.576975 1.015044 2.633144 6.951811 6.341016 6.909420 4.476505 2.115357 8.036865 6.688863 6.839572 6.869698 7.559369 5.929081 7.472423 6.511721 5.566292 0.000000 4.710997 2.466930 4.609578 1.016209 3.282119 7.099467 6.138227 7.225270 3.862663 2.057710 8.116392 7.017838 6.517732 6.498714 8.062628 6.346682 7.617272 5.615790 4.323061 1.762777 0.000000 1.653536 2.503897 3.703654 3.290929 1.075062 3.282699 2.927696 3.439326 2.328808 2.020130 4.371962 3.062469 3.587635 3.668185 4.158265 2.675766 4.157170 4.225298 4.365778 3.677991 4.074730 0.000000 3.493218 3.320708 5.205916 2.630926 1.018153 4.958235 4.791984 4.849138 3.826114 2.104517 6.050711 4.548502 5.409496 5.505158 5.326671 3.904296 5.616762 5.896674 5.641147 2.473265 3.635251 1.868212 0.000000 2.0147627 0.7492584 0.5748938 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= 124 124 124 124 124 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 3741 NPrTT= 18777 LenC2= 3568 LenP2D= 12363. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.68D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 125 125 125 125 125 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -471.144903963199 -471.143387339567 0.001516623632 -471.381655821260 -0.238268481694 -471.375145692071 0.006510129190 -471.451994345137 -0.076848653067 -471.457565526907 -0.005571181770 -471.458210783732 -0.000645256825 -471.458298889742 -0.000088106010 -471.458301295363 -0.000002405621 -471.458339308919 -0.000038013556 -471.458339382222 -0.000000073303 -471.458339433779 -0.000000051557 -471.458339473957 -0.000000040178 -471.458339480067 -0.000000006110 -471.458339480223 -0.000000000156 -471.458339480238 -0.000000000015 -471.458339480243 -0.000000000005 -471.458339480 17 4.697969527978e+02 -2.191692744330e+03 7.046710548789e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33104117. IVT= 67988 IEndB= 67988 NGot= 4160749568 MDV= 4128669580 LenX= 4128669580 LenY= 4128653263 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.35082786e+00 -3.14617176e-03 1.71086351e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 7 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.023106793 0.010486245 0.000637147 -0.037981266 -0.007259401 -0.002024476 -0.006350414 -0.017053399 0.014627708 -0.019424968 0.007183620 -0.009820755 0.005430214 0.004835993 0.020887702 0.002183891 0.001052771 0.000180273 0.003068099 0.002920601 -0.008566647 0.001710661 0.005533693 -0.001300263 0.009859997 0.011152277 -0.013176638 -0.003565423 -0.002609988 -0.007877147 0.007934988 -0.003858796 0.002657713 -0.001102420 -0.002210938 -0.006454200 0.004367758 -0.013103129 -0.000867689 0.002865888 -0.002084626 0.014336874 0.005887233 0.005709542 -0.000785023 -0.006087077 -0.000372707 -0.001874812 -0.000956219 0.001169298 0.008430600 0.004585502 0.000549750 -0.001826302 -0.003338896 -0.000313146 -0.002569902 -0.000380124 0.001309569 -0.000073833 0.004597178 -0.003240508 -0.001421121 0.003459044 -0.001367528 -0.004130653 0.000129563 0.001570807 0.001011446 0.037981266 0.008638710 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -471.496467787221 -471.496492217430 -0.000024430208 -471.496490993697 0.000001223733 -471.496492537043 -0.000001543347 -471.496492558876 -0.000000021833 -471.496492569262 -0.000000010386 -471.496492569861 -0.000000000599 -471.496492569882 -0.000000000021 -471.496492569883 -0.000000000001 -471.496492570 9 4.692294040024e+02 -2.186808948022e+03 7.025979217470e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33104117. IVT= 67988 IEndB= 67988 NGot= 4160749568 MDV= 4128669580 LenX= 4128669580 LenY= 4128653263 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= 8001 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 O O O O O O O O O O O O O O O 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 -14.005740 -13.990502 -13.983045 -13.949974 -13.947466 -9.997472 -9.972116 -9.906372 -9.879064 -9.866284 -0.895062 -0.851702 -0.787971 -0.766446 -0.760140 -0.680774 -0.604990 -0.568887 -0.519390 -0.506933 -0.493087 -0.469228 -0.462462 -0.423979 -0.404794 -0.395122 -0.391110 -0.360119 -0.351154 -0.342633 -0.307045 -0.286052 -0.283267 -0.276006 -0.211947 -0.200379 -0.192579 -0.185758 -0.163018 -0.004371 0.056338 0.074063 0.078774 0.099534 0.107973 0.112314 0.122146 0.130831 0.143178 0.163739 0.170032 0.180004 0.181619 0.194625 0.202459 0.210160 0.220302 0.234083 0.248247 0.266917 0.276638 0.288432 0.298799 0.309800 0.314058 0.322237 0.338841 0.340600 0.356798 0.374181 0.383043 0.403737 0.417630 0.441071 0.444174 0.448761 0.471431 0.474990 0.489165 0.503089 0.523138 0.524957 0.561367 0.568485 0.633131 0.668979 0.693655 0.710883 0.732310 0.747716 0.798018 0.824084 0.859551 0.877123 0.896449 0.915316 0.931457 0.966051 0.976679 0.991030 1.049339 1.074781 1.087363 1.101988 1.109277 1.127363 1.163059 1.194997 1.227775 1.245637 1.335200 1.351767 1.396247 1.437547 1.455338 1.515581 22.392832 22.463807 22.537943 22.624255 22.670553 31.444613 31.487695 31.511138 31.570194 31.587148 22.046514 22.046465 22.045570 22.046473 22.047154 15.961060 15.960086 15.959231 15.958398 15.957856 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17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 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0.43290 0.14039 0.49700 0.22290 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 N N N N N C C C C C H H H H H H H H H H H H H -0.283087 -0.221472 -0.653995 -0.632151 -0.650345 -0.377478 -0.399112 -0.681835 0.243266 0.245153 0.185414 0.203354 0.208309 0.179223 0.207794 0.233284 0.202298 0.326179 0.323375 0.302366 0.332641 0.426714 0.280105 0.00000 -4.95741420e-01 2.47459541e-01 -6.36799211e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2600 0.6290 -0.1619 1.4176 -48.2793 -48.7182 -65.8405 -9.4862 0.2459 -3.3424 6.0001 5.5611 -11.5612 -9.4862 0.2459 -3.3424 -70.3909 -14.0253 -30.3174 -17.7877 16.4116 -8.8988 2.7442 -2.8872 -8.2427 2.4420 -1511.4538 -519.6053 -156.5726 -108.1558 -53.9549 -66.7530 -31.1789 -39.7059 7.7933 -350.7942 -346.4002 -142.5609 -11.8303 -11.1116 -8.1825 0 -471.4964926 5.456E-9 4.041E-5 4.4609105,4.1345519,-8.5954625,-7.0527865,0.1828377,-2.4849694 C01 [X(C5H13N5)] -0.4957414 0.2474595 -0.0636799 @ -0.000085066 0.000083257 0.000023492 -0.000045931 0.000070346 -0.000005174 -0.000010440 -0.000028452 0.000020187 -0.000025092 0.000015103 -0.000052407 -0.000130772 0.000085679 0.000035977 -0.000003474 0.000022835 -0.000023048 0.000013856 -0.000011826 0.000000927 0.000001645 0.000042919 0.000025997 0.000114586 -0.000085360 -0.000025174 0.000023795 -0.000087304 -0.000000579 0.000000300 -0.000013350 0.000004091 -0.000002718 0.000006345 -0.000003056 -0.000003720 -0.000011140 -0.000025803 0.000001710 -0.000009076 0.000001887 0.000008766 -0.000007365 0.000006459 -0.000001203 -0.000023298 0.000014222 -0.000011800 -0.000013591 0.000002988 -0.000001355 0.000018147 -0.000020523 -0.000011671 0.000020365 -0.000036242 0.000016731 0.000006649 0.000018090 0.000025035 -0.000025440 0.000028398 0.000122022 -0.000064731 0.000010074 0.000004796 0.000009288 -0.000000783 130.087 AuxInfo=1/0/N:8,6,7,10,9,4,5,3,1,2/E:(6,7)/CRV:4.3,5.3,9.2,10.2/rA:23N2N2NNNCCCC3C3HHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s1s2s3;s2s4s5;s6;s6;s7;s7;s8;s8;s8;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000030119 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C5H13N5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 130.087 0 1 AuxInfo=1/0/N:8,6,7,10,9,4,5,3,1,2/E:(6,7)/CRV:4.3,5.3,9.2,10.2/rA:23N2N2NNNCCCC3C3HHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s1s2s3;s2s4s5;s6;s6;s7;s7;s8;s8;s8;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17061.inp" -scrdir="/scratch/" chk=000030119-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 000030119 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000134 0.000044 0.024274 0.009626 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.713891e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 543.4851305148 126 292 126 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 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.087 AuxInfo=1/0/N:8,6,7,10,9,4,5,3,1,2/E:(6,7)/CRV:4.3,5.3,9.2,10.2/rA:23N2N2NNNCCCC3C3HHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s1s2s3;s2s4s5;s6;s6;s7;s7;s8;s8;s8;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.418060 0.000000 2.411653 2.311688 0.000000 4.207865 2.324111 4.628697 0.000000 2.566539 2.395781 4.188831 2.383272 0.000000 2.479960 4.893781 4.363373 6.468083 4.351312 0.000000 1.473615 3.750033 2.844074 5.677102 3.948745 1.543460 0.000000 3.057194 5.230449 5.025636 6.532675 4.386898 1.542814 2.569486 0.000000 1.337905 1.397362 1.394107 3.619946 2.808045 3.734101 2.429341 4.261327 0.000000 2.823571 1.344490 3.569498 1.387330 1.370683 5.098726 4.295240 5.246756 2.374856 0.000000 3.425029 5.831167 4.962487 7.524427 5.443810 1.108748 2.172846 2.184338 4.575854 6.145265 0.000000 2.683901 4.983371 4.799225 6.305420 4.074776 1.107556 2.163706 2.183278 3.983834 4.984331 1.782189 0.000000 2.142592 4.120220 2.901141 6.131880 4.554661 2.176526 1.116125 3.516904 2.796062 4.786288 2.434079 2.523409 0.000000 2.152385 4.079303 2.757830 6.141655 4.624231 2.171417 1.118480 2.777063 2.733336 4.800921 2.523166 3.080830 1.792601 0.000000 4.029393 6.192341 6.101742 7.296201 5.042250 2.202459 3.532683 1.105731 5.286338 6.060343 2.555964 2.516334 4.359637 3.808192 0.000000 2.708461 4.562569 4.803120 5.613145 3.497258 2.186868 2.794547 1.104449 3.829148 4.400604 3.101708 2.557603 3.839138 3.084376 1.793573 0.000000 3.512644 5.556459 5.057570 7.019917 5.073665 2.196888 2.862548 1.106904 4.524874 5.748214 2.527167 3.107856 3.828265 2.614415 1.788877 1.784846 0.000000 2.689445 3.265147 1.014546 5.589046 4.884269 4.081369 2.555148 4.868197 2.114171 4.451689 4.474356 4.649801 2.442829 2.258473 5.931182 4.869738 4.791313 0.000000 3.294633 2.413533 1.016356 4.564832 4.649901 5.371004 3.858580 5.972017 2.068900 3.757806 5.977335 5.776011 3.871253 3.724032 7.055063 5.668815 5.968174 1.764601 0.000000 4.871101 3.265796 5.576974 1.015044 2.633145 6.951811 6.341016 6.909420 4.476506 2.115357 8.036865 6.688863 6.839572 6.869698 7.559369 5.929081 7.472424 6.511722 5.566292 0.000000 4.710998 2.466930 4.609578 1.016209 3.282118 7.099467 6.138227 7.225270 3.862664 2.057710 8.116392 7.017838 6.517732 6.498713 8.062628 6.346682 7.617272 5.615791 4.323061 1.762777 0.000000 1.653537 2.503897 3.703654 3.290929 1.075062 3.282699 2.927696 3.439326 2.328808 2.020131 4.371962 3.062469 3.587635 3.668185 4.158265 2.675767 4.157170 4.225299 4.365779 3.677992 4.074730 0.000000 3.493219 3.320709 5.205916 2.630927 1.018153 4.958235 4.791984 4.849138 3.826114 2.104518 6.050711 4.548502 5.409496 5.505158 5.326671 3.904296 5.616762 5.896675 5.641148 2.473265 3.635251 1.868212 0.000000 C5H13N5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.087 AuxInfo=1/0/N:8,6,7,10,9,4,5,3,1,2/E:(6,7)/CRV:4.3,5.3,9.2,10.2/rA:23N2N2NNNCCCC3C3HHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s1s2s3;s2s4s5;s6;s6;s7;s7;s8;s8;s8;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.0147627 0.7492584 0.5748938 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= 3741 NPrTT= 18777 LenC2= 3568 LenP2D= 12363. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.68D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 125 125 125 125 125 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -471.224342052723 -471.323241144317 -0.098899091594 -471.448411550912 -0.125170406596 -471.034802503527 0.413609047385 -471.448782502423 -0.413979998895 -471.496224269162 -0.047441766740 -471.496376520267 -0.000152251105 -471.496469741111 -0.000093220844 -471.496483491688 -0.000013750577 -471.496484843422 -0.000001351734 -471.496509842067 -0.000024998645 -471.496509989038 -0.000000146971 -471.496509962635 0.000000026403 -471.496510031144 -0.000000068509 -471.496510037559 -0.000000006415 -471.496510037704 -0.000000000145 -471.496510037714 -0.000000000010 -471.496510037709 0.000000000004 -471.496510038 18 4.692293233944e+02 -2.186808810860e+03 7.025978469132e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104077. IVT= 67948 IEndB= 67948 NGot= 939524096 MDV= 907444148 LenX= 907444148 LenY= 907427831 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= 8001 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33076742. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 4.71D-15 1.39D-09 XBig12= 1.77D+02 9.06D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.71D-15 1.39D-09 XBig12= 3.82D+01 1.56D+00. 69 vectors produced by pass 2 Test12= 4.71D-15 1.39D-09 XBig12= 9.53D-02 4.25D-02. 69 vectors produced by pass 3 Test12= 4.71D-15 1.39D-09 XBig12= 3.38D-05 6.75D-04. 34 vectors produced by pass 4 Test12= 4.71D-15 1.39D-09 XBig12= 2.37D-09 6.70D-06. 3 vectors produced by pass 5 Test12= 4.71D-15 1.39D-09 XBig12= 1.44D-13 4.23D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 313 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 127.043 -8.633 105.099 4.416 4.263 58.151 198.839 -12.431 189.760 11.586 15.125 89.270 (Enter /mnt/data/applications/G09/g09/l716.exe) PT655.700S Mon May 1 22:08:42 2017 -14.00575 -13.99051 -13.98305 -13.94998 -13.94746 -9.99748 -9.97211 -9.90637 -9.87907 -9.86628 -0.89506 -0.85170 -0.78797 -0.76645 -0.76014 -0.68077 -0.60499 -0.56889 -0.51939 -0.50693 -0.49309 -0.46923 -0.46246 -0.42398 -0.40480 -0.39512 -0.39111 -0.36012 -0.35115 -0.34263 -0.30705 -0.28605 -0.28327 -0.27601 -0.21195 -0.20038 -0.19258 -0.18576 -0.16302 -0.00437 0.05633 0.07406 0.07878 0.09953 0.10797 0.11231 0.12215 0.13083 0.14318 0.16374 0.17003 0.18000 0.18162 0.19462 0.20246 0.21016 0.22030 0.23409 0.24824 0.26691 0.27661 0.28840 0.29880 0.30980 0.31404 0.32222 0.33884 0.34059 0.35677 0.37417 0.38304 0.40374 0.41763 0.44107 0.44416 0.44875 0.47143 0.47498 0.48916 0.50308 0.52313 0.52495 0.56140 0.56849 0.63315 0.66899 0.69365 0.71090 0.73231 0.74770 0.79801 0.82408 0.85956 0.87712 0.89644 0.91531 0.93146 0.96605 0.97668 0.99103 1.04934 1.07478 1.08736 1.10199 1.10928 1.12736 1.16305 1.19500 1.22779 1.24564 1.33519 1.35175 1.39625 1.43754 1.45534 1.51560 22.39283 22.46380 22.53794 22.62425 22.67055 31.44461 31.48769 31.51114 31.57019 31.58715 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 N N N N N C C C C C H H H H H H H H H H H H H -0.283120 -0.221486 -0.653995 -0.632097 -0.650319 -0.377501 -0.399172 -0.681857 0.243337 0.245045 0.185425 0.203367 0.208326 0.179241 0.207801 0.233294 0.202309 0.326186 0.323378 0.302376 0.332648 0.426705 0.280109 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 N N N N N C C C C C -0.283120 -0.221486 -0.004432 0.002926 0.056495 0.011292 -0.011605 -0.038453 0.243337 0.245045 0.00000 4.92765638e-01 -2.59628429e-01 -2.98940849e-02 1.27043284e+02 -8.63335155e+00 1.05099242e+02 4.41588227e+00 4.26280934e+00 5.81506694e+01 -7.6491 -0.0010 -0.0009 -0.0008 6.8576 10.5455 43.3620 72.0092 105.8074 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.0985 71.9591 105.7929 122.2587 146.6128 206.4448 214.9653 265.1588 275.9835 305.2908 341.1021 382.9153 406.3467 438.7799 474.1951 512.6847 520.7234 521.4947 675.8378 682.8695 713.5756 769.1343 850.8362 878.2324 907.3805 943.1820 1003.5764 1004.6771 1055.0149 1082.1270 1093.2583 1124.7127 1136.9105 1171.6528 1234.1638 1272.6485 1344.6468 1345.7830 1385.3656 1393.0231 1421.3403 1458.4212 1461.7988 1474.9771 1489.3387 1506.2771 1555.9389 1597.7253 1602.4627 1656.4457 2707.5225 2865.1581 2911.2996 2974.4775 2982.7798 3033.0243 3068.4832 3083.6762 3563.7437 3564.8037 3591.8015 3720.8162 3721.0494 3.1716 3.2143 3.7119 3.1358 2.1653 1.3247 1.4837 2.2172 2.9281 1.7406 1.3265 3.0660 2.7516 1.2148 2.7996 1.1199 2.7149 1.1135 4.1591 8.4298 8.7769 1.3270 3.2260 2.4991 1.3164 2.5582 1.7596 1.1017 1.9292 1.7674 2.0124 1.8512 2.7835 1.8228 1.2241 1.1913 1.3464 1.4352 1.2354 3.0593 2.0097 1.0916 1.0831 1.0540 1.0613 3.3399 3.0092 1.4099 1.4982 2.2513 1.0825 1.0572 1.0988 1.0373 1.0603 1.1003 1.0997 1.0999 1.0441 1.0449 1.0818 1.1048 1.1052 0.0035 0.0098 0.0245 0.0276 0.0274 0.0333 0.0404 0.0918 0.1314 0.0956 0.0909 0.2649 0.2677 0.1378 0.3709 0.1734 0.4337 0.1784 1.1193 2.3160 2.6331 0.4625 1.3760 1.1357 0.6386 1.3408 1.0442 0.6552 1.2652 1.2194 1.4171 1.3797 2.1198 1.4743 1.0985 1.1368 1.4343 1.5315 1.3969 3.4978 2.3921 1.3680 1.3636 1.3510 1.3869 4.4647 4.2922 2.1205 2.2667 3.6395 4.6753 5.1133 5.4869 5.4070 5.5578 5.9639 6.1005 6.1621 7.8128 7.8233 8.2228 9.0116 9.0160 0.0887 1.4160 0.7932 3.9249 1.7704 39.5376 16.9646 66.0211 13.9930 18.1016 120.3602 5.2901 5.9985 451.2445 1.2679 44.1711 6.8260 50.3656 6.4073 0.0862 11.5985 2.5666 17.0712 2.3305 5.5255 2.1600 23.9884 104.9413 6.0506 6.6587 12.8212 1.7157 50.9401 0.4031 1.0371 2.4036 76.9623 2.5561 27.1018 166.7233 164.3503 12.5907 13.4561 9.4180 8.8519 105.0501 246.3690 358.6088 253.0240 852.0117 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