Gaussian 09 GINC-KIMIK2026 CBGUSER 000144800 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 102.0736 0 1 AuxInfo=1/0/N:7,8,6,4,5,1,2,3/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.2,7.2,8.2/rA:15N2N2N2C3C3C3CCHHHHHHH/rB:;s1s2;s1;s2;s4s5;s4;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29858.inp" -scrdir="/scratch/" chk=000144800.chk nprocshared=4 mem=7GB #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 000144800 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 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 2 2 2 0 0 0 0 0 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 (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 1 1 2 2 4 4 5 5 6 7 7 7 8 8 8 3 4 3 5 6 7 6 8 9 10 11 12 13 14 15 1.3136 1.3482 1.3135 1.3483 1.3659 1.4905 1.3657 1.4906 1.0818 1.0947 1.095 1.0948 1.0951 1.0947 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 3 3 1 1 1 6 2 2 6 4 4 5 4 4 4 10 10 11 5 5 5 13 13 14 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 4 5 2 6 7 7 6 8 8 5 9 9 10 11 12 11 12 12 13 14 15 14 15 15 118.8594 118.8403 122.0835 122.992 116.9245 120.0834 123.0143 116.9153 120.0703 114.2104 122.889 122.9006 110.3816 111.0685 110.3846 107.9368 109.0555 107.9321 111.0599 110.388 110.3887 107.9346 107.9281 109.0596 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 5 3 3 1 1 7 7 1 1 1 6 6 6 2 2 8 8 2 2 2 6 6 6 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 3 4 4 3 5 5 6 6 6 6 7 7 7 7 7 7 6 6 6 6 8 8 8 8 8 8 2 6 7 1 6 8 5 9 5 9 10 11 12 10 11 12 4 9 4 9 13 14 15 13 14 15 0.0126 0.0409 179.9441 -0.0417 0.0196 -179.9002 -0.059 179.9468 -179.9592 0.0465 -119.4781 0.2049 119.8838 60.4282 -179.8889 -60.21 0.0286 -179.9772 179.9459 -0.0599 -0.1753 119.5035 -119.8463 179.9024 -60.4188 60.2314 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 75 100 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 15 15 15 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= 1953 NPrTT= 10059 LenC2= 1918 LenP2D= 7288. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 2.32D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00891 0.00891 0.01719 0.01779 0.02417 0.02432 0.02521 0.02541 0.07306 0.07341 0.07450 0.07451 0.15545 0.16000 0.16000 0.16000 0.16000 0.16000 0.16417 0.20966 0.23947 0.25000 0.25000 0.27890 0.33390 0.34196 0.34238 0.34270 0.34272 0.34274 0.34335 0.35459 0.36452 0.40262 0.49957 0.52638 0.53246 0.56966 0.62928 RFO step: Lambda=-3.05798499D-06. 1 2 0.00052748 0.00000026 0.00000023 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 2.60506 2.61764 2.60498 2.61769 2.66957 2.84911 2.66954 2.84911 2.06996 2.08945 2.08035 2.08939 2.08035 2.08945 2.08939 2.09267 2.09269 2.11300 2.10453 2.02503 2.15362 2.10451 2.02502 2.15366 2.05897 2.11210 2.11212 1.93867 1.91092 1.93879 1.90030 1.87358 1.90060 1.91091 1.93867 1.93879 1.90033 1.90058 1.87358 0.00000 -0.00004 3.14144 0.00001 0.00003 -3.14147 0.00008 -3.14158 -3.14139 0.00013 -2.09677 0.00253 2.10227 1.04471 -3.13917 -1.03943 -0.00007 3.14159 3.14142 -0.00010 -0.00222 2.09711 -2.10194 3.13947 -1.04439 1.03975 0.00004 -0.00050 0.00005 -0.00050 -0.00049 0.00010 -0.00049 0.00010 -0.00016 -0.00005 -0.00006 -0.00004 -0.00006 -0.00005 -0.00004 -0.00046 -0.00046 0.00042 0.00018 -0.00020 0.00001 0.00019 -0.00019 0.00001 0.00012 -0.00006 -0.00006 -0.00001 0.00011 0.00000 -0.00007 0.00003 -0.00007 0.00011 -0.00001 0.00000 -0.00007 -0.00007 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00022 0.00005 0.00022 0.00005 -0.00013 0.00000 -0.00013 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00016 0.00004 -0.00014 0.00009 0.00004 -0.00013 0.00009 0.00004 -0.00002 -0.00002 0.00004 -0.00005 0.00003 0.00003 -0.00009 0.00003 -0.00005 0.00004 0.00004 0.00003 0.00003 -0.00009 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00000 0.00003 -0.00004 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00003 0.00001 0.00004 -0.00002 0.00026 -0.00082 0.00028 -0.00083 -0.00099 0.00043 -0.00099 0.00043 -0.00047 -0.00013 -0.00019 -0.00012 -0.00018 -0.00013 -0.00012 -0.00164 -0.00165 0.00179 0.00054 -0.00077 0.00022 0.00055 -0.00076 0.00021 0.00040 -0.00020 -0.00020 0.00002 0.00066 0.00008 -0.00051 0.00024 -0.00053 0.00067 0.00003 0.00007 -0.00052 -0.00053 0.00024 0.00001 -0.00001 0.00004 -0.00001 0.00000 -0.00003 0.00000 0.00006 -0.00005 0.00001 0.00011 -0.00008 -0.00026 0.00016 -0.00004 -0.00021 0.00000 -0.00006 0.00004 -0.00002 0.00007 -0.00012 0.00025 0.00003 -0.00016 0.00021 0.00048 -0.00076 0.00049 -0.00078 -0.00112 0.00042 -0.00111 0.00043 -0.00048 -0.00015 -0.00021 -0.00013 -0.00021 -0.00015 -0.00013 -0.00163 -0.00163 0.00164 0.00059 -0.00090 0.00031 0.00060 -0.00090 0.00030 0.00044 -0.00022 -0.00022 0.00005 0.00062 0.00011 -0.00048 0.00016 -0.00050 0.00062 0.00007 0.00011 -0.00049 -0.00050 0.00016 0.00001 -0.00001 0.00003 -0.00001 0.00000 -0.00003 0.00000 0.00006 -0.00004 0.00002 0.00008 -0.00008 -0.00023 0.00012 -0.00004 -0.00019 0.00001 -0.00005 0.00003 -0.00002 0.00006 -0.00010 0.00022 0.00004 -0.00012 0.00019 2.60554 2.61688 2.60547 2.61691 2.66845 2.84954 2.66843 2.84953 2.06948 2.08930 2.08014 2.08926 2.08014 2.08930 2.08926 2.09104 2.09106 2.11464 2.10512 2.02413 2.15393 2.10510 2.02412 2.15396 2.05940 2.11189 2.11190 1.93873 1.91154 1.93890 1.89982 1.87374 1.90010 1.91153 1.93874 1.93890 1.89984 1.90008 1.87374 0.00001 -0.00005 3.14146 0.00001 0.00003 -3.14150 0.00008 -3.14153 -3.14143 0.00015 -2.09669 0.00245 2.10205 1.04483 -3.13922 -1.03963 -0.00007 3.14154 3.14145 -0.00013 -0.00216 2.09701 -2.10172 3.13951 -1.04451 1.03994 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000503 0.000169 0.002264 0.000528 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.630541e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 2 4 4 5 5 6 7 7 7 8 8 8 3 4 3 5 6 7 6 8 9 10 11 12 13 14 15 1.3785 1.3852 1.3785 1.3852 1.4127 1.5077 1.4127 1.5077 1.0954 1.1057 1.1009 1.1057 1.1009 1.1057 1.1057 -DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 3 3 1 1 1 6 2 2 6 4 4 5 4 4 4 10 10 11 5 5 5 13 13 14 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 4 5 2 6 7 7 6 8 8 5 9 9 10 11 12 11 12 12 13 14 15 14 15 15 119.9009 119.9025 121.0662 120.5809 116.026 123.3931 120.5795 116.0248 123.3957 117.97 121.0145 121.0155 111.0779 109.4876 111.0844 108.8794 107.3485 108.8962 109.4872 111.0779 111.0845 108.8807 108.8953 107.3484 -DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 4 3 3 5 3 3 1 1 7 7 1 1 1 6 6 6 2 2 8 8 2 2 2 6 6 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 3 4 4 3 5 5 6 6 6 6 7 7 7 7 7 7 6 6 6 6 8 8 8 8 8 2 6 7 1 6 8 5 9 5 9 10 11 12 10 11 12 4 9 4 9 13 14 15 13 14 -0.0002 -0.0025 179.9911 0.0007 0.0017 -179.993 0.0047 -179.9993 -179.9884 0.0075 -120.136 0.1452 120.4514 59.8574 -179.8614 -59.5552 -0.0043 179.9998 179.9899 -0.006 -0.1272 120.1553 -120.4321 179.8783 -59.8391 -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 0 102.0736 AuxInfo=1/0/N:7,8,6,4,5,1,2,3/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.2,7.2,8.2/rA:15N2N2N2C3C3C3CCHHHHHHH/rB:;s1s2;s1;s2;s4s5;s4;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;; 0.000000 2.298700 0.000000 1.313627 1.313540 0.000000 1.348202 2.662911 2.291918 0.000000 2.662531 1.348303 2.291705 2.293600 0.000000 2.385112 2.385257 2.726000 1.365887 1.365665 0.000000 2.420578 4.151755 3.634306 1.490521 3.684156 2.475543 0.000000 4.151427 2.420584 3.634122 3.684149 1.490569 2.475233 4.949100 0.000000 3.373536 3.373706 3.807800 2.154221 2.154136 1.081800 2.727247 2.726989 0.000000 3.142249 4.664195 4.273945 2.134630 4.050777 2.790745 1.094728 5.174154 2.783563 0.000000 2.501150 4.623856 3.814143 2.143386 4.436632 3.384536 1.094995 5.810270 3.787736 1.770813 0.000000 3.144714 4.665233 4.276310 2.134686 4.050353 2.789364 1.094754 5.173497 2.780517 1.783106 1.770781 0.000000 4.623488 2.500929 3.813828 4.436626 2.143378 3.384248 5.810268 1.095069 3.787538 6.093557 6.579000 6.092830 0.000000 4.663724 3.142477 4.273771 4.050727 2.134736 2.790458 5.174158 1.094708 2.783305 5.167300 6.093564 5.465643 1.770831 0.000000 4.665140 3.144531 4.276177 4.050508 2.134750 2.789236 5.173674 1.094716 2.780458 5.465826 6.092966 5.166100 1.770765 1.783106 0.000000 3.9846017 1.8896880 1.3029776 -9.94137 -9.90665 -9.90662 -1.02571 -0.86260 -0.80978 -0.70733 -0.66830 -0.64247 -0.57883 -0.51637 -0.46810 -0.44234 -0.41262 -0.40209 -0.38051 -0.37999 -0.36933 -0.34659 -0.31638 -0.29355 -0.29350 -0.21533 -0.18766 -0.10021 -0.08258 0.04795 0.07949 0.08074 0.10012 0.11937 0.12976 0.14363 0.17013 0.17227 0.18500 0.19724 0.22385 0.22656 0.23483 0.23938 0.24517 0.26289 0.26538 0.28718 0.29946 0.30724 0.35886 0.37298 0.39820 0.39854 0.40395 0.44191 0.44640 0.47903 0.48643 0.51858 0.55577 0.57012 0.59071 0.62617 0.63693 0.66562 0.66716 0.76519 0.77527 0.83309 0.88055 0.90513 0.93905 0.93927 1.05340 1.06849 1.08601 1.12940 1.18889 1.25395 1.27871 1.29467 1.41341 1.42220 22.31477 22.49881 22.60993 22.62656 22.71537 31.36087 31.51170 31.53834 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 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 -14.06628 -14.03880 -14.03876 -9.97275 -9.97273 -9.94137 -9.90665 -9.90662 -1.02571 -0.86260 -0.80978 -0.70733 -0.66830 -0.64247 -0.57883 -0.51637 -0.46810 -0.44234 -0.41262 -0.40209 -0.38051 -0.37999 -0.36933 -0.34659 -0.31638 -0.29355 -0.29350 -0.21533 -0.18766 -0.10021 -0.08258 0.04795 0.07949 0.08074 0.10012 0.11937 0.12976 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-0.05427 0.06131 -0.04548 -0.03870 -0.07333 -0.07213 0.01220 -0.01547 0.09463 -0.10309 0.24143 0.53563 -0.48209 -0.72698 0.22724 -0.78177 -0.82780 -0.01920 1.30072 -1.25410 -0.44731 -0.24664 -0.37781 0.38052 -0.21888 0.23850 -0.20087 -0.06311 0.11045 0.34643 -0.32428 -0.21299 -0.06437 0.18346 -0.45335 0.34709 -0.30073 -0.14920 -0.50227 -0.10108 0.17870 -0.06048 0.10719 -0.10933 -0.20976 0.49512 0.04954 0.12963 -0.01290 -0.33594 0.65541 -1.01921 0.33991 0.53031 0.69299 -1.36366 1.42636 0.59561 0.98883 -0.43737 0.03252 -0.69322 -0.13680 0.37207 -0.12774 -0.08460 0.04546 -0.09245 0.07637 -0.01600 -0.00836 0.01355 0.00063 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.15997 0.82991 0.91763 0.75772 1.05964 0.98940 0.83122 0.17764 0.08179 0.26471 1.15997 0.82991 0.91767 0.75779 1.05968 0.98927 0.83120 0.17761 0.08177 0.26468 1.16017 0.82974 0.93590 0.79576 0.84145 1.17668 0.78944 0.01359 0.29697 0.25171 1.17439 0.81399 0.78075 0.28222 0.96214 0.89358 0.72980 -0.02053 -0.02081 0.20952 1.17439 0.81399 0.78074 0.28216 0.96217 0.89359 0.72986 -0.02044 -0.02086 0.20952 1.17426 0.81398 0.75612 0.48771 0.94391 0.96423 0.77346 0.00655 0.24887 0.20473 1.17414 0.81430 0.72697 0.70562 0.89093 0.93998 0.93113 0.16227 0.22891 0.19404 1.17414 0.81430 0.72696 0.70563 0.89092 0.93995 0.93114 0.16231 0.22890 0.19407 0.51573 0.21668 0.51009 0.25345 0.50789 0.22302 0.51011 0.25364 0.50787 0.22308 0.51010 0.25345 0.51013 0.25360 -0.0011 6.0883 -0.0007 6.0883 -44.7171 -52.8390 -46.1362 -0.0010 -0.0024 -0.0054 3.1803 -4.9416 1.7612 -0.0010 -0.0024 -0.0054 -0.0125 11.2855 -0.0085 0.0000 9.7785 -0.0006 0.0000 -3.5087 0.0173 0.0036 -752.2949 -406.0756 -57.6631 -0.0050 -0.0017 -0.0079 0.0281 0.0051 -0.0168 -203.8440 -138.5660 -68.3757 -0.0203 -0.0014 -0.0026 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.0736 AuxInfo=1/0/N:7,8,6,4,5,1,2,3/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.2,7.2,8.2/rA:15N2N2N2C3C3C3CCHHHHHHH/rB:;s1s2;s1;s2;s4s5;s4;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;; 0.000000 2.400381 0.000000 1.378537 1.378494 0.000000 1.385194 2.780472 2.392268 0.000000 2.780497 1.385221 2.392273 2.421404 0.000000 2.430124 2.430118 2.791182 1.412674 1.412661 0.000000 2.454506 4.285420 3.738459 1.507685 3.836850 2.571622 0.000000 4.285440 2.454510 3.738436 3.836868 1.507682 2.571639 5.140974 0.000000 3.425566 3.425574 3.886558 2.188633 2.188632 1.095376 2.825055 2.825110 0.000000 3.196725 4.817282 4.400061 2.166729 4.218483 2.903632 1.105689 5.388676 2.898115 0.000000 2.491342 4.721149 3.869772 2.143000 4.562433 3.457132 1.100874 5.971296 3.875878 1.795050 0.000000 3.198678 4.817719 4.401692 2.166786 4.217518 2.901809 1.105658 5.387005 2.894604 1.781599 1.795213 0.000000 4.721139 2.491322 3.869709 4.562421 2.142991 3.457131 5.971275 1.100873 3.875921 6.282652 6.699961 6.280930 0.000000 4.817336 3.196848 4.400145 4.218454 2.166726 2.903546 5.388573 1.105688 2.897965 5.410400 6.282649 5.694472 1.795062 0.000000 4.817724 3.198571 4.401581 4.217618 2.166787 2.901956 5.387138 1.105660 2.894898 5.694819 6.281000 5.407158 1.795202 1.781598 0.000000 3.8588900 1.7462892 1.2208146 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= 93 93 93 93 93 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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= 1953 NPrTT= 10059 LenC2= 1908 LenP2D= 7209. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 2.72D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 93 93 93 93 93 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -358.285141344811 -358.316925908908 -0.031784564097 -358.391941425835 -0.075015516927 -358.158766480912 0.233174944923 -358.401038854159 -0.242272373246 -358.425639765527 -0.024600911368 -358.425708999812 -0.000069234285 -358.425715325978 -0.000006326166 -358.425716158457 -0.000000832479 -358.425782841941 -0.000066683484 -358.425782928967 -0.000000087026 -358.425782895359 0.000000033609 -358.425782937637 -0.000000042279 -358.425782937837 -0.000000000199 -358.425782937888 -0.000000000051 -358.425782937893 -0.000000000005 -358.425782937889 0.000000000004 -358.425782938 17 3.576224776979e+02 -1.540391260445e+03 4.713328784764e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10936181. IVT= 46216 IEndB= 46216 NGot= 939524096 MDV= 929507536 LenX= 929507536 LenY= 929498259 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.30458448e-04 2.39530406e+00 -2.71584240e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 -0.041002889 -0.003053954 0.000011139 0.040963994 -0.002942108 0.000007833 -0.000038524 -0.065852912 0.000010566 -0.045680013 0.018919647 -0.000113423 0.045929268 0.018874630 -0.000097142 -0.000187644 0.017732160 0.000079764 -0.009876980 -0.004025136 0.000119055 0.009919325 -0.004103479 0.000112656 0.000010311 0.007662521 -0.000005011 -0.001369952 0.006124896 -0.003992886 -0.002028028 -0.003913892 -0.000009573 -0.001366191 0.006154814 0.003934830 0.002001678 -0.003878262 -0.000009414 0.001361175 0.006131215 -0.004001124 0.001364470 0.006169860 0.003952729 0.065852912 0.017311856 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -358.442268188323 -358.442279030206 -0.000010841882 -358.442245653980 0.000033376225 -358.442315405473 -0.000069751492 -358.442316476228 -0.000001070756 -358.442316561765 -0.000000085537 -358.442316562446 -0.000000000681 -358.442316562653 -0.000000000207 -358.442316562676 -0.000000000023 -358.442316562675 0.000000000001 -358.442316562677 -0.000000000002 -358.442316563 11 3.567873715479e+02 -1.519285415180e+03 4.614018511765e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10934878. IVT= 46216 IEndB= 46216 NGot= 939524096 MDV= 929507536 LenX= 929507536 LenY= 929498259 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= 4465 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 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 -14.073500 -14.043217 -14.043210 -9.981292 -9.981280 -9.950075 -9.914403 -9.914397 -0.977522 -0.840021 -0.788049 -0.696123 -0.663514 -0.631684 -0.567583 -0.501292 -0.455832 -0.423563 -0.413514 -0.396992 -0.382835 -0.372820 -0.368044 -0.351220 -0.306545 -0.286346 -0.283091 -0.216709 -0.207514 -0.110227 -0.089880 0.028820 0.076790 0.080002 0.092907 0.104624 0.118795 0.143504 0.151728 0.161375 0.164001 0.175529 0.203987 0.219314 0.226763 0.233201 0.247381 0.254527 0.257724 0.266479 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1.828679 2.168949 1.906369 2.155790 2.163777 1.965958 2.617373 3.112199 2.777132 3.011081 2.561543 2.522646 2.530329 2.745964 2.594521 2.620982 3.000099 2.685594 3.541074 3.809372 3.976827 57.412684 57.412676 57.395582 57.385372 57.386862 80.102416 80.067690 80.039826 3.567873715479D+02 PT206.500S 2017-07-20T00:22:20.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 N N N C C C C C H H H H H H H -0.069623 -0.069547 -0.091398 0.194947 0.194887 -0.373821 -0.768288 -0.768319 0.267586 0.236460 0.269090 0.236250 0.269055 0.236449 0.236270 0.00000 -9.95007 -9.91440 -9.91440 -0.97752 -0.84002 -0.78805 -0.69612 -0.66351 -0.63168 -0.56758 -0.50129 -0.45583 -0.42356 -0.41351 -0.39699 -0.38284 -0.37282 -0.36804 -0.35122 -0.30654 -0.28635 -0.28309 -0.21671 -0.20751 -0.11023 -0.08988 0.02882 0.07679 0.08000 0.09291 0.10462 0.11880 0.14350 0.15173 0.16138 0.16400 0.17553 0.20399 0.21931 0.22676 0.23320 0.24738 0.25453 0.25772 0.26648 0.28892 0.30186 0.33891 0.36419 0.37417 0.39061 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-0.04492 -0.03041 -0.08124 -0.05991 0.01136 -0.01850 0.08508 0.10244 0.22931 0.53489 -0.19804 -0.78171 0.16643 0.54115 0.81984 -0.65063 -0.34075 -1.24107 -1.20923 0.38084 -0.39340 -0.29891 -0.44858 0.28742 -0.15336 -0.06951 -0.35229 0.14926 -0.31576 0.01444 -0.18619 -0.47185 0.21751 0.33844 -0.00276 -0.31007 -0.10761 -0.39920 -0.08524 0.17498 -0.07318 0.08991 -0.30970 0.43845 0.01274 0.21306 0.06627 -0.33561 -0.65699 -1.07126 0.47676 0.40145 0.61549 -1.34801 1.38848 0.54779 0.89612 0.49115 0.04250 -0.72022 0.10368 0.10290 0.32749 -0.08465 0.04783 -0.08659 0.07504 -0.02933 -0.00673 0.00665 -0.00213 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.16014 0.82982 0.92302 0.80583 1.02572 0.97343 0.81167 0.19029 0.10737 0.28148 1.16014 0.82982 0.92302 0.80582 1.02578 0.97338 0.81167 0.19033 0.10733 0.28148 1.16050 0.82948 0.95552 0.85481 0.80671 1.11442 0.77891 0.01865 0.29791 0.26804 1.17450 0.81405 0.78065 0.32673 0.94153 0.86972 0.71991 -0.03203 -0.03564 0.21424 1.17450 0.81405 0.78065 0.32674 0.94153 0.86971 0.71991 -0.03202 -0.03566 0.21424 1.17436 0.81404 0.75506 0.53038 0.91784 0.94870 0.75989 0.00224 0.24584 0.22278 1.17418 0.81433 0.72549 0.71971 0.87631 0.93855 0.92767 0.15373 0.22731 0.19946 1.17418 0.81433 0.72549 0.71971 0.87632 0.93854 0.92767 0.15374 0.22730 0.19946 0.51085 0.23867 0.50514 0.25783 0.50457 0.22737 0.50517 0.25795 0.50457 0.22737 0.50514 0.25784 0.50517 0.25794 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 N N N C C C C C H H H H H H H -0.108773 -0.108769 -0.084937 0.226339 0.226352 -0.371133 -0.756743 -0.756743 0.250482 0.237024 0.268055 0.236882 0.268057 0.237015 0.236892 0.00000 -1.47987046e-04 2.41838663e+00 -8.12951208e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0004 6.1469 -0.0021 6.1469 -43.5212 -52.6869 -46.9289 0.0005 0.0001 -0.0013 4.1911 -4.9745 0.7834 0.0005 0.0001 -0.0013 0.0001 12.0355 0.0140 0.0019 11.9361 0.0012 0.0011 -3.3625 0.0154 -0.0003 -801.6733 -416.3563 -59.3320 -0.0122 0.0174 -0.0162 0.0693 0.0213 0.0111 -212.8392 -149.1257 -70.9070 -0.0240 0.0060 -0.0055 0 -358.4423166 1.267E-9 2.483E-4 3.1159895,-3.6984469,0.5824573,0.0003491,0.0000605,-0.001003 C01 [X(C5H7N3)] -0.000148 2.4183866 -0.000813 @ -0.000528455 0.000220463 0.000001465 0.000537697 0.000231725 0.000001306 -0.000008097 0.000541035 -0.000000006 0.000875770 -0.000182906 -0.000005022 -0.000876549 -0.000194372 -0.000003019 -0.000000239 -0.000347862 -0.000004086 -0.000075595 -0.000021518 -0.000000894 0.000073596 -0.000018877 -0.000001726 0.000000437 -0.000161510 0.000002253 -0.000017232 -0.000070535 0.000010759 -0.000020001 0.000105516 0.000000586 -0.000024106 -0.000067677 -0.000006197 0.000020887 0.000104978 0.000000347 0.000018526 -0.000070399 0.000010677 0.000023360 -0.000068062 -0.000006442 102.0736 AuxInfo=1/0/N:7,8,6,4,5,1,2,3/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.2,7.2,8.2/rA:15N2N2N2C3C3C3CCHHHHHHH/rB:;s1s2;s1;s2;s4s5;s4;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000144800 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C5H7N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 102.0736 0 1 AuxInfo=1/0/N:7,8,6,4,5,1,2,3/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.2,7.2,8.2/rA:15N2N2N2C3C3C3CCHHHHHHH/rB:;s1s2;s1;s2;s4s5;s4;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6103.inp" -scrdir="/scratch/" chk=000144800-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 000144800 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 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 2 2 2 0 0 0 0 0 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 (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| 0.000876 0.000248 0.003560 0.001439 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.526595e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 342.6538622592 94 220 94 29 29 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.0736 AuxInfo=1/0/N:7,8,6,4,5,1,2,3/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.2,7.2,8.2/rA:15N2N2N2C3C3C3CCHHHHHHH/rB:;s1s2;s1;s2;s4s5;s4;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;; 0.000000 2.400382 0.000000 1.378537 1.378495 0.000000 1.385194 2.780472 2.392267 0.000000 2.780497 1.385221 2.392273 2.421404 0.000000 2.430124 2.430118 2.791182 1.412674 1.412661 0.000000 2.454506 4.285421 3.738459 1.507685 3.836850 2.571622 0.000000 4.285440 2.454510 3.738436 3.836869 1.507683 2.571640 5.140975 0.000000 3.425566 3.425574 3.886558 2.188634 2.188631 1.095376 2.825056 2.825111 0.000000 3.196724 4.817282 4.400061 2.166729 4.218482 2.903632 1.105689 5.388676 2.898115 0.000000 2.491342 4.721149 3.869772 2.143000 4.562433 3.457132 1.100874 5.971297 3.875878 1.795050 0.000000 3.198677 4.817719 4.401692 2.166786 4.217517 2.901809 1.105658 5.387006 2.894605 1.781599 1.795213 0.000000 4.721139 2.491322 3.869710 4.562421 2.142992 3.457131 5.971275 1.100872 3.875921 6.282652 6.699961 6.280930 0.000000 4.817337 3.196848 4.400146 4.218454 2.166726 2.903546 5.388574 1.105688 2.897965 5.410400 6.282649 5.694472 1.795062 0.000000 4.817725 3.198571 4.401582 4.217619 2.166787 2.901957 5.387139 1.105660 2.894898 5.694819 6.281000 5.407159 1.795203 1.781598 0.000000 C5H7N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.0736 AuxInfo=1/0/N:7,8,6,4,5,1,2,3/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.2,7.2,8.2/rA:15N2N2N2C3C3C3CCHHHHHHH/rB:;s1s2;s1;s2;s4s5;s4;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;; 3.8588907 1.7462887 1.2208145 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= 1953 NPrTT= 10059 LenC2= 1908 LenP2D= 7209. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 2.72D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 93 93 93 93 93 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -358.308812715392 -358.323248756845 -0.014436041453 -358.395677356807 -0.072428599962 -358.212095112061 0.183582244746 -358.428151299385 -0.216056187324 -358.442058578602 -0.013907279217 -358.442253706883 -0.000195128281 -358.442261767189 -0.000008060306 -358.442262638433 -0.000000871244 -358.442316467933 -0.000053829500 -358.442316507404 -0.000000039471 -358.442316501246 0.000000006158 -358.442316563124 -0.000000061878 -358.442316563887 -0.000000000763 -358.442316563919 -0.000000000032 -358.442316563944 -0.000000000025 -358.442316563940 0.000000000003 -358.442316564 17 3.567873702932e+02 -1.519285387407e+03 4.614018382905e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10935034. IVT= 46372 IEndB= 46372 NGot= 939524096 MDV= 929507380 LenX= 929507380 LenY= 929498103 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= 4465 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 939523848 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10928347. 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 3.93D-15 2.08D-09 XBig12= 1.76D+02 8.12D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.93D-15 2.08D-09 XBig12= 1.16D+02 3.08D+00. 45 vectors produced by pass 2 Test12= 3.93D-15 2.08D-09 XBig12= 2.98D-01 1.07D-01. 45 vectors produced by pass 3 Test12= 3.93D-15 2.08D-09 XBig12= 3.48D-04 4.07D-03. 30 vectors produced by pass 4 Test12= 3.93D-15 2.08D-09 XBig12= 8.79D-08 5.18D-05. 6 vectors produced by pass 5 Test12= 3.93D-15 2.08D-09 XBig12= 6.45D-12 5.49D-07. 1 vectors produced by pass 6 Test12= 3.93D-15 2.08D-09 XBig12= 6.19D-16 3.69D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 217 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 71.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 94.992 0.000 77.969 -0.002 0.008 41.934 181.984 0.000 172.972 -0.005 0.019 67.094 (Enter /mnt/data/applications/G09/g09/l716.exe) PT254.800S 2017-07-22T00:13:43.000+02:00 -14.07350 -14.04322 -14.04321 -9.98129 -9.98128 -9.95007 -9.91440 -9.91440 -0.97752 -0.84002 -0.78805 -0.69612 -0.66351 -0.63168 -0.56758 -0.50129 -0.45583 -0.42356 -0.41351 -0.39699 -0.38284 -0.37282 -0.36804 -0.35122 -0.30654 -0.28635 -0.28309 -0.21671 -0.20751 -0.11023 -0.08988 0.02882 0.07679 0.08000 0.09291 0.10462 0.11880 0.14350 0.15173 0.16138 0.16400 0.17553 0.20399 0.21931 0.22676 0.23320 0.24738 0.25453 0.25772 0.26648 0.28892 0.30186 0.33891 0.36419 0.37417 0.39061 0.40416 0.42332 0.42885 0.47214 0.48086 0.51650 0.51738 0.52514 0.56383 0.62309 0.63893 0.65969 0.66801 0.75265 0.76456 0.82650 0.87764 0.90713 0.93538 0.93580 1.03867 1.05014 1.07370 1.12803 1.16852 1.25789 1.26027 1.27776 1.39729 1.39804 22.30865 22.49030 22.59853 22.61242 22.67318 31.36862 31.49215 31.49360 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 N N N C C C C C H H H H H H H -0.108772 -0.108770 -0.084937 0.226339 0.226352 -0.371133 -0.756743 -0.756743 0.250481 0.237024 0.268055 0.236882 0.268057 0.237015 0.236892 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 N N N C C C C C -0.108772 -0.108770 -0.084937 0.226339 0.226352 -0.120651 -0.014782 -0.014780 0.00000 -2.45858578e-05 2.41838627e+00 8.12788202e-04 9.49921251e+01 6.75529118e-05 7.79689206e+01 -2.09151300e-03 7.91687243e-03 4.19341364e+01 -7.9497 -0.0006 -0.0006 -0.0002 8.8274 10.4353 54.8923 58.1142 143.2557 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 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 54.7241 57.7518 143.2494 187.7405 269.6297 379.5875 385.4519 519.7750 531.0489 535.3059 761.5017 763.9689 848.0036 909.8624 918.2070 921.7822 985.1249 1020.4218 1045.8521 1053.4791 1113.4538 1139.3002 1299.2634 1348.3518 1394.2125 1394.5072 1418.9353 1457.6227 1467.2660 1467.6532 1485.5661 1564.1028 2987.6266 2987.9607 3068.8215 3068.9316 3119.5297 3119.7750 3139.0563 1.0278 1.0599 2.9667 5.6750 2.5399 2.8579 3.7293 3.4999 5.0248 6.2010 7.4739 5.0100 8.4271 1.2768 4.0595 4.4442 1.9248 1.6137 1.5421 1.6343 6.2692 2.1802 2.1858 4.7942 1.2243 1.3339 2.2812 1.0533 1.0464 1.0449 1.5833 6.0040 1.0379 1.0379 1.0974 1.0974 1.0988 1.0987 1.0938 0.0018 0.0021 0.0359 0.1179 0.1088 0.2426 0.3264 0.5571 0.8349 1.0469 2.5535 1.7228 3.5704 0.6228 2.0165 2.2248 1.1005 0.9900 0.9938 1.0686 4.5794 1.6673 2.1740 5.1354 1.4022 1.5283 2.7060 1.3185 1.3273 1.3260 2.0588 8.6540 5.4581 5.4594 6.0892 6.0896 6.3000 6.3004 6.3500 0.0000 0.0915 0.0188 0.0000 3.2888 0.0448 0.3783 0.0001 0.8465 4.0401 0.0719 0.3568 27.5277 4.7924 3.3682 0.4192 8.8860 2.1679 0.0004 21.0563 2.6755 4.7665 8.8695 18.8227 38.0035 34.5145 6.2082 9.4140 37.1410 0.0019 4.8834 137.6588 8.9099 9.1870 0.0161 25.6623 7.8298 3.3732 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