Gaussian 09 GINC-KIMIK2064 CBGUSER 000287116 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 158.0938 0 1 AuxInfo=1/0/N:9,10,7,11,6,8,12,5,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,11.1,12.1/rA:19O1O1NN2NC3C3C3C3C3C3C3HHHHHHH/rB:;;;;s4;s6;s1s3s6;s7;s9;s4s10;s2s3s5;s7;s9;s3;s10;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23061.inp" -scrdir="/scratch/" chk=000287116.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 000287116 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 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 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 1 2 3 3 3 4 4 5 5 5 6 6 7 7 9 9 10 10 11 8 12 8 12 15 6 11 12 18 19 7 8 9 13 10 14 11 16 17 1.2077 1.2102 1.4175 1.4388 1.0311 1.362 1.3537 1.4032 1.0013 1.0096 1.4038 1.5198 1.4004 1.0943 1.3951 1.0911 1.4088 1.0886 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 12 6 12 12 18 4 4 7 6 6 9 1 1 3 7 7 10 9 9 11 4 4 10 2 2 3 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 15 15 11 18 19 19 7 8 8 9 13 13 3 6 6 10 14 14 11 16 16 10 17 17 3 5 5 124.2341 117.2002 118.5657 117.9738 124.8902 118.1931 116.9167 122.8781 119.1023 118.0197 118.422 120.011 121.5671 123.8434 121.2748 114.8818 119.345 120.0712 120.5838 118.7517 120.9638 120.2845 122.6294 116.1043 121.2663 124.9671 121.4909 113.542 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 15 15 8 8 15 15 11 11 6 6 18 18 19 19 4 4 8 8 4 4 7 7 6 6 13 13 7 7 14 14 9 9 16 16 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 12 12 12 12 6 6 11 11 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 1 6 1 6 2 5 2 5 7 8 10 17 2 3 2 3 9 13 9 13 1 3 1 3 10 14 10 14 11 16 11 16 4 17 4 17 -0.0385 179.9936 -179.9664 0.0658 -0.1764 179.8294 179.7505 -0.2437 0.0052 -179.98 -0.0074 179.9973 179.9723 -0.0333 -0.0088 179.9856 0.0002 -179.9909 179.9856 -0.0055 179.7744 -0.2568 -0.2115 179.7573 -0.0035 179.9986 179.9874 -0.0104 0.0015 -179.9979 179.9993 0.0 0.0042 179.9992 -179.9965 -0.0015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 93 114 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 19 19 19 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= 19579 LenC2= 3456 LenP2D= 12179. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.62D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00827 0.01177 0.01357 0.01375 0.01529 0.01649 0.01649 0.02031 0.02052 0.02059 0.02074 0.02096 0.02123 0.02185 0.03263 0.04614 0.13693 0.15122 0.16000 0.16001 0.16014 0.16047 0.16189 0.20590 0.21725 0.22278 0.23110 0.23628 0.24940 0.25003 0.27039 0.29253 0.34033 0.34313 0.34678 0.34984 0.35607 0.38757 0.40116 0.41948 0.43296 0.43906 0.44618 0.45192 0.45970 0.46467 0.47731 0.51885 0.55650 0.76164 0.96773 RFO step: Lambda=-3.81946430D-07. 1 2 3 0.00229405 0.00000326 0.00000000 0.00000152 0.00000031 0.00000031 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 2.37616 2.37151 2.64101 2.68999 1.95520 2.59064 2.57165 2.63757 1.92380 1.92231 2.66822 2.87587 2.66808 2.06666 2.67338 2.06865 2.67352 2.06753 2.06975 2.23318 1.94161 2.10839 2.06049 2.16788 2.03567 2.07964 2.14797 2.04329 2.09193 2.06598 2.07100 2.14620 2.22733 2.12356 1.93229 2.07747 2.10250 2.10321 2.07352 2.11590 2.09377 2.14094 2.03035 2.11189 2.18546 2.14434 1.95339 -0.00239 -3.14108 3.13903 0.00033 -0.00308 3.13941 3.13871 -0.00199 -0.00025 -3.14144 0.00009 -3.14150 3.14003 -0.00243 -0.00001 3.14071 0.00023 -3.14143 3.14141 -0.00025 3.14037 -0.00392 -0.00083 3.13806 -0.00004 3.14156 -3.14156 0.00003 -0.00011 3.14157 3.14148 -0.00002 0.00009 -3.14150 3.14159 0.00000 -0.00004 0.00004 -0.00003 -0.00002 -0.00005 -0.00004 -0.00006 0.00001 0.00003 0.00005 0.00002 -0.00007 -0.00002 0.00001 0.00001 0.00001 0.00005 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00005 0.00000 -0.00001 0.00001 0.00007 -0.00010 0.00003 -0.00002 0.00003 -0.00001 0.00005 0.00009 -0.00014 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00008 -0.00005 0.00012 -0.00002 0.00004 0.00000 -0.00001 -0.00004 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00012 -0.00003 0.00010 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00033 0.00004 -0.00014 0.00019 -0.00010 -0.00012 0.00006 -0.00004 0.00011 0.00010 0.00007 -0.00002 0.00001 0.00002 0.00018 0.00001 -0.00003 0.00002 0.00000 0.00004 0.00007 -0.00011 -0.00018 -0.00023 0.00014 0.00009 0.00016 -0.00001 -0.00015 0.00001 0.00003 -0.00005 -0.00002 0.00007 -0.00005 -0.00014 0.00004 0.00011 0.00003 0.00008 -0.00011 0.00012 -0.00004 -0.00008 -0.00001 0.00023 -0.00022 0.00142 -0.00117 0.00212 -0.00048 0.00060 -0.00008 -0.00016 -0.00084 0.00022 -0.00014 -0.00007 -0.00007 -0.00031 0.00035 -0.00030 0.00036 -0.00021 -0.00015 0.00016 0.00022 0.00118 0.00359 0.00083 0.00324 0.00005 0.00005 -0.00002 -0.00002 0.00009 0.00001 0.00009 0.00000 -0.00008 -0.00009 0.00000 0.00000 -0.00040 -0.00006 0.00011 -0.00011 -0.00004 0.00006 -0.00013 0.00013 -0.00007 -0.00002 -0.00001 -0.00010 -0.00002 0.00000 -0.00016 0.00001 0.00012 -0.00001 -0.00001 -0.00005 -0.00010 0.00015 0.00003 0.00024 -0.00012 -0.00013 -0.00002 -0.00017 0.00019 -0.00004 0.00008 -0.00003 0.00005 0.00022 -0.00027 0.00008 -0.00004 -0.00004 -0.00002 -0.00011 0.00013 -0.00002 -0.00006 0.00009 -0.00001 -0.00026 0.00027 0.00024 -0.00012 0.00034 -0.00003 0.00003 0.00025 -0.00007 0.00015 0.00004 -0.00002 -0.00001 -0.00002 0.00016 -0.00006 0.00012 -0.00009 -0.00004 -0.00002 0.00002 0.00003 0.00015 0.00048 0.00010 0.00043 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00007 -0.00002 -0.00003 0.00009 -0.00014 -0.00005 -0.00007 0.00009 0.00004 0.00008 0.00006 -0.00011 -0.00001 0.00002 0.00002 0.00002 0.00008 0.00002 -0.00002 -0.00001 -0.00003 0.00004 -0.00016 0.00002 0.00002 -0.00004 0.00015 -0.00018 0.00004 -0.00003 0.00011 -0.00008 0.00003 0.00029 -0.00032 -0.00007 0.00000 0.00007 0.00001 -0.00003 0.00002 0.00009 -0.00010 0.00001 -0.00002 -0.00002 0.00005 0.00166 -0.00129 0.00245 -0.00050 0.00064 0.00018 -0.00022 -0.00068 0.00026 -0.00016 -0.00008 -0.00009 -0.00015 0.00030 -0.00017 0.00027 -0.00025 -0.00017 0.00018 0.00026 0.00132 0.00407 0.00092 0.00367 0.00005 0.00006 -0.00003 -0.00002 0.00011 0.00001 0.00010 0.00001 -0.00010 -0.00009 0.00000 0.00000 2.37608 2.37149 2.64098 2.69008 1.95505 2.59059 2.57158 2.63766 1.92384 1.92239 2.66828 2.87576 2.66808 2.06668 2.67340 2.06867 2.67360 2.06755 2.06973 2.23317 1.94158 2.10844 2.06033 2.16790 2.03568 2.07961 2.14812 2.04310 2.09196 2.06595 2.07111 2.14612 2.22736 2.12385 1.93197 2.07740 2.10251 2.10328 2.07353 2.11587 2.09378 2.14104 2.03025 2.11190 2.18544 2.14431 1.95344 -0.00073 3.14081 3.14148 -0.00017 -0.00245 3.13958 3.13848 -0.00267 0.00000 3.14159 0.00001 -3.14159 3.13988 -0.00214 -0.00019 3.14098 -0.00002 3.14159 3.14158 0.00000 -3.14149 0.00015 0.00009 -3.14145 0.00002 -3.14157 -3.14159 0.00001 0.00000 3.14159 3.14158 -0.00001 -0.00001 3.14159 3.14158 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000139 0.000040 0.008069 0.002294 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.885186e-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 1 2 3 3 3 4 4 5 5 5 6 6 7 7 9 9 10 10 11 8 12 8 12 15 6 11 12 18 19 7 8 9 13 10 14 11 16 17 1.2574 1.255 1.3976 1.4235 1.0346 1.3709 1.3609 1.3957 1.018 1.0172 1.412 1.5218 1.4119 1.0936 1.4147 1.0947 1.4148 1.0941 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 12 6 12 12 18 4 4 7 6 6 9 1 1 3 7 7 10 9 9 11 4 4 10 2 2 3 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 15 15 11 18 19 19 7 8 8 9 13 13 3 6 6 10 14 14 11 16 16 10 17 17 3 5 5 127.9518 111.2461 120.8021 118.0572 124.2102 116.6351 119.1547 123.0697 117.0717 119.8586 118.3722 118.6597 122.9682 127.6168 121.6709 110.712 119.0302 120.4647 120.5052 118.8038 121.2322 119.964 122.667 116.3307 121.0023 125.2178 122.8614 111.9208 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 12 12 15 15 8 8 15 15 11 11 6 6 18 18 19 19 4 4 8 8 4 4 7 7 6 6 13 13 7 7 14 14 9 9 16 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 8 8 8 8 12 12 12 12 6 6 11 11 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 1 6 1 6 2 5 2 5 7 8 10 17 2 3 2 3 9 13 9 13 1 3 1 3 10 14 10 14 11 16 11 16 4 17 4 -0.1368 180.0294 179.8529 0.0191 -0.1766 179.8747 179.8346 -0.1141 -0.0146 180.0085 0.0052 -179.9949 179.9105 -0.1394 -0.0007 179.9494 0.013 180.0092 179.9893 -0.0145 -180.0698 -0.2245 -0.0475 -180.2022 -0.002 -180.0021 -179.998 0.0019 -0.0065 179.999 179.9935 -0.001 0.0052 180.0052 179.9997 -DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 158.0938 AuxInfo=1/0/N:9,10,7,11,6,8,12,5,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,11.1,12.1/rA:19O1O1NN2NC3C3C3C3C3C3C3HHHHHHH/rB:;;;;s4;s6;s1s3s6;s7;s9;s4s10;s2s3s5;s7;s9;s3;s10;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.799425 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5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13245 0.85920 0.97695 0.83154 1.32424 1.08841 0.99592 0.40310 0.19875 0.34625 1.13245 0.85924 0.97584 0.82282 1.24624 1.12284 1.04515 0.36627 0.24892 0.36801 1.15918 0.83112 0.82637 0.73313 0.95678 0.99489 1.15933 0.13503 0.17702 0.49815 1.15970 0.83037 0.88275 0.74546 1.06579 1.04395 0.83142 0.11081 0.08841 0.29165 1.15909 0.83136 0.82221 0.71775 0.98299 0.95944 1.21430 0.23705 0.16364 0.57069 1.17439 0.81389 0.76817 0.43303 0.92397 0.87670 0.77701 0.02408 0.00602 0.22805 1.17437 0.81405 0.75784 0.52843 0.92162 0.96753 0.73380 -0.03735 0.18094 0.20931 1.17449 0.81401 0.79486 0.20297 0.90449 0.86101 0.74844 0.07277 0.04576 0.14929 1.17441 0.81413 0.76140 0.50478 0.94343 0.93885 0.73006 0.05433 0.03418 0.22687 1.17439 0.81415 0.76014 0.50100 0.94892 0.92385 0.74825 0.13245 -0.07649 0.23495 1.17442 0.81416 0.77013 0.49306 0.87054 0.96670 0.75073 0.13879 0.16770 0.21609 1.17448 0.81442 0.79485 0.11504 0.84835 0.87074 0.78203 0.14294 0.03980 0.14424 0.50673 0.20776 0.51570 0.23400 0.48156 0.18798 0.51521 0.24410 0.51561 0.23793 0.50202 0.19306 0.49127 0.16545 -4.1824 -5.1716 0.0205 6.6512 -54.6284 -65.2155 -71.4846 -17.4776 0.0699 -0.0161 9.1478 -1.4393 -7.7084 -17.4776 0.0699 -0.0161 -36.0801 -16.0101 -0.0857 -5.4927 -55.4266 0.2106 4.6280 6.6349 0.0960 -0.1885 -2219.5129 -507.1704 -70.7173 -194.0550 -0.0721 -38.8565 -0.1370 -1.6244 0.0064 -444.1999 -491.9739 -112.6892 -0.2853 -0.0751 15.5802 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.0938 AuxInfo=1/0/N:9,10,7,11,6,8,12,5,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,11.1,12.1/rA:19O1O1NN2NC3C3C3C3C3C3C3HHHHHHH/rB:;;;;s4;s6;s1s3s6;s7;s9;s4s10;s2s3s5;s7;s9;s3;s10;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.988269 0.000000 2.383167 2.379409 0.000000 3.622341 5.001185 2.641453 0.000000 4.389604 2.328917 2.336206 4.530868 0.000000 2.430329 4.475843 2.402835 1.370909 4.681097 0.000000 2.889121 5.525719 3.715270 2.446517 6.037699 1.411959 0.000000 1.257407 3.007674 1.397560 2.468682 3.688841 1.521846 2.539534 0.000000 4.298021 6.832916 4.825631 2.832475 7.068505 2.425221 1.411889 3.825338 0.000000 5.079396 7.195522 4.942955 2.435545 6.963443 2.769361 2.435843 4.290924 1.414693 0.000000 4.766170 6.361424 4.001190 1.360859 5.786694 2.342290 2.781496 3.720583 2.435482 1.414766 0.000000 3.043123 1.254951 1.423483 4.031749 1.395743 3.792739 5.035778 2.535042 6.216861 6.365209 5.382119 0.000000 2.556491 5.478803 4.076260 3.413545 6.400402 2.161209 1.093628 2.718108 2.206796 3.449179 3.873168 5.235050 0.000000 4.986771 7.707075 5.822867 3.927152 8.102951 3.425855 2.181510 4.717118 1.094682 2.184470 3.434851 7.185213 2.562155 0.000000 3.208488 3.290834 1.034646 2.026085 2.507474 2.355901 3.767268 2.017830 4.631765 4.456151 3.318300 2.145964 4.378828 5.697889 0.000000 6.161789 8.272593 5.991931 3.413151 7.932354 3.862811 3.438406 5.383971 2.191683 1.094089 2.178254 7.409160 4.377734 2.537675 5.436014 0.000000 5.692494 6.941208 4.564606 2.091354 6.008706 3.318101 3.876235 4.559961 3.438613 2.190300 1.095262 5.850895 4.967071 4.357324 3.707603 2.525372 0.000000 4.856905 3.257676 2.544956 4.180262 1.018031 4.626839 6.033248 3.938813 6.901194 6.596373 5.314645 2.140618 6.558101 7.974322 2.280964 7.491635 5.371766 0.000000 5.094890 2.536865 3.263727 5.547093 1.017242 5.648483 6.978851 4.552866 8.052932 7.978461 6.802720 2.062983 7.269622 9.074324 3.522377 8.949593 7.001966 1.755044 0.000000 2.3349167 0.5072647 0.4167303 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= 130 130 131 131 131 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 19579 LenC2= 3456 LenP2D= 12212. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.69D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -584.661601872948 -584.380049665576 0.281552207373 -584.851247519091 -0.471197853516 -584.921364454517 -0.070116935426 -584.938691331186 -0.017326876669 -584.943370626733 -0.004679295547 -584.943760369684 -0.000389742951 -584.943774396388 -0.000014026704 -584.943779347754 -0.000004951366 -584.943744198281 0.000035149473 -584.943743831327 0.000000366954 -584.943744400426 -0.000000569099 -584.943744405946 -0.000000005520 -584.943744433899 -0.000000027953 -584.943744435201 -0.000000001302 -584.943744435257 -0.000000000056 -584.943744435274 -0.000000000016 -584.943744435279 -0.000000000005 -584.943744435 18 5.827358491197e+02 -2.656064142793e+03 8.440637153373e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214719. IVT= 74064 IEndB= 74064 NGot= 402653184 MDV= 361668586 LenX= 361668586 LenY= 361650189 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.64549253e+00 -2.03464553e+00 8.06319779e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.014869453 0.072991087 -0.000020343 0.029299128 0.058802214 -0.000206328 -0.000157682 -0.008681813 -0.000013452 0.009289708 -0.005274999 0.000038615 -0.007461448 0.004733756 -0.000049302 0.007814038 -0.002565231 -0.000016701 0.001531643 0.009864782 0.000008180 -0.008210477 -0.068179886 0.000064541 -0.004986550 0.011718848 0.000035913 -0.005661466 -0.010848952 -0.000039341 -0.001809613 -0.007476422 -0.000013854 -0.023307146 -0.051919361 0.000180433 0.002094208 -0.001278998 -0.000005387 -0.001998649 0.001597419 0.000007504 -0.004763169 0.006137239 -0.000009861 -0.003372303 -0.002034484 -0.000007011 -0.000422892 0.000911359 0.000000223 -0.009165966 -0.013737718 0.000071194 0.006419182 0.005241160 -0.000025022 0.072991087 0.018284624 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -584.954172926436 -584.954197951344 -0.000025024909 -584.954197016729 0.000000934615 -584.954198203729 -0.000001187000 -584.954198225521 -0.000000021792 -584.954198232953 -0.000000007433 -584.954198233221 -0.000000000268 -584.954198233262 -0.000000000040 -584.954198233261 0.000000000001 -584.954198233 9 5.823107749808e+02 -2.651494727605e+03 8.419806973700e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214719. IVT= 74064 IEndB= 74064 NGot= 402653184 MDV= 361668586 LenX= 361668586 LenY= 361650189 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.749183 -18.732904 -14.039957 -14.034190 -14.025520 -10.038061 -10.018121 -9.971035 -9.966715 -9.950122 -9.945259 -9.939871 -0.972466 -0.950614 -0.898773 -0.859951 -0.822883 -0.757660 -0.728144 -0.640668 -0.598627 -0.584684 -0.526618 -0.518134 -0.499593 -0.470931 -0.463169 -0.440675 -0.416285 -0.411698 -0.382400 -0.382031 -0.371125 -0.353393 -0.346077 -0.343188 -0.287305 -0.262813 -0.253539 -0.241795 -0.231076 -0.222842 -0.201110 -0.105952 -0.083680 -0.026922 0.022772 0.040504 0.078140 0.087425 0.092945 0.104965 0.108481 0.121232 0.134663 0.148983 0.164619 0.180512 0.190933 0.211784 0.221761 0.240629 0.245295 0.261499 0.261817 0.276532 0.287565 0.302594 0.308778 0.315259 0.315694 0.336156 0.338564 0.356745 0.366301 0.374314 0.384787 0.395400 0.395815 0.416694 0.437412 0.446446 0.464804 0.500785 0.503740 0.511999 0.538722 0.550512 0.561425 0.570319 0.580207 0.611361 0.638669 0.653920 0.692894 0.721941 0.742703 0.779571 0.785597 0.798262 0.814478 0.820047 0.866624 0.873906 0.896383 0.897438 0.932435 0.970229 0.984590 0.999174 1.068434 1.090474 1.105334 1.158302 1.174142 1.265310 1.300323 1.350545 1.409851 1.452880 1.663491 1.687579 22.269015 22.383750 22.438572 22.495164 22.577961 22.610719 22.708082 31.434875 31.466015 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26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13255 0.85913 0.98046 0.85417 1.32309 1.04791 0.99587 0.42664 0.21685 0.35981 1.13254 0.85917 0.97848 0.84641 1.21093 1.11899 1.04734 0.36087 0.29014 0.38194 1.15915 0.83112 0.82800 0.72121 0.97046 1.00852 1.14697 0.11851 0.17173 0.48637 1.15970 0.83039 0.87957 0.76014 1.07610 1.02214 0.84069 0.16151 0.06399 0.30321 1.15910 0.83136 0.82217 0.72404 0.98824 0.95115 1.20803 0.23792 0.16619 0.56128 1.17441 0.81391 0.76864 0.43676 0.92910 0.86695 0.77088 0.01789 -0.03475 0.22726 1.17439 0.81407 0.75851 0.53292 0.91346 0.96786 0.73123 -0.03765 0.18368 0.20933 1.17452 0.81406 0.79255 0.20679 0.89570 0.85684 0.74206 0.08375 0.04797 0.16083 1.17445 0.81415 0.76210 0.51510 0.94099 0.92919 0.72376 0.06751 0.02231 0.22904 1.17442 0.81417 0.75998 0.51149 0.94304 0.91787 0.74562 0.12256 -0.06621 0.23787 1.17443 0.81417 0.77068 0.49124 0.86969 0.96397 0.74878 0.14249 0.16487 0.21613 1.17452 0.81446 0.79549 0.12018 0.84425 0.86311 0.77454 0.14548 0.03963 0.15115 0.50625 0.20718 0.51346 0.23696 0.47437 0.18327 0.51245 0.24889 0.51593 0.23536 0.49307 0.19474 0.48722 0.16605 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N N C C C C C C C H H H H H H H -0.196477 -0.226793 -0.442031 -0.097447 -0.649482 0.028934 -0.247790 0.224924 -0.178600 -0.160805 -0.356434 0.277195 0.286576 0.249582 0.342353 0.238655 0.248709 0.312199 0.346732 0.00000 -2.01078606e+00 -2.29632114e+00 6.45231066e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.1109 -5.8367 0.0164 7.7581 -58.6354 -65.3923 -71.7678 -17.6806 0.0568 -0.0318 6.6298 -0.1271 -6.5026 -17.6806 0.0568 -0.0318 -64.4760 -27.4758 -0.1107 -8.9640 -58.3445 0.1400 2.6494 4.8218 0.0640 -0.1894 -2252.5023 -552.1639 -71.2513 -200.9824 -0.3640 -43.9924 -0.2146 -1.4702 -0.0162 -433.9990 -475.1793 -120.1224 -0.3188 -0.0759 13.9917 0 -584.9541982 8.609E-9 6.088E-5 4.9290779,-0.0945313,-4.8345466,-13.1450994,0.0422303,-0.0236757 C01 [X(C7H7N3O2)] -2.0107861 -2.2963211 0.0064523 @ 0.000005330 -0.000046141 -0.000115925 0.000020455 0.000036735 0.000028923 -0.000065918 -0.000067299 -0.000003504 0.000044003 -0.000034832 0.000076544 -0.000025749 0.000006697 0.000028308 -0.000012462 -0.000077785 -0.000147710 0.000006827 0.000009907 -0.000001517 -0.000018119 0.000076578 0.000324110 -0.000005019 0.000020313 0.000006478 -0.000018429 0.000004442 -0.000015807 0.000078827 0.000034903 0.000004899 -0.000040521 -0.000025957 -0.000099128 -0.000013642 0.000017672 -0.000005555 -0.000001354 0.000013342 0.000002952 0.000013197 0.000047705 -0.000082831 -0.000007699 0.000002100 -0.000000884 0.000011961 0.000005458 0.000000133 -0.000019172 -0.000025006 -0.000004200 0.000047484 0.000001169 0.000004712 158.0938 AuxInfo=1/0/N:9,10,7,11,6,8,12,5,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,11.1,12.1/rA:19O1O1NN2NC3C3C3C3C3C3C3HHHHHHH/rB:;;;;s4;s6;s1s3s6;s7;s9;s4s10;s2s3s5;s7;s9;s3;s10;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000287116 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H7N3O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 158.0938 0 1 AuxInfo=1/0/N:9,10,7,11,6,8,12,5,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,11.1,12.1/rA:19O1O1NN2NC3C3C3C3C3C3C3HHHHHHH/rB:;;;;s4;s6;s1s3s6;s7;s9;s4s10;s2s3s5;s7;s9;s3;s10;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23513.inp" -scrdir="/scratch/" chk=000287116-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 000287116 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 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 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| 0.000324 0.000063 0.016163 0.004529 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.023909e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 642.2490602187 134 316 134 43 43 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.0938 AuxInfo=1/0/N:9,10,7,11,6,8,12,5,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,11.1,12.1/rA:19O1O1NN2NC3C3C3C3C3C3C3HHHHHHH/rB:;;;;s4;s6;s1s3s6;s7;s9;s4s10;s2s3s5;s7;s9;s3;s10;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.988268 0.000000 2.383167 2.379410 0.000000 3.622341 5.001185 2.641453 0.000000 4.389604 2.328918 2.336206 4.530868 0.000000 2.430329 4.475843 2.402834 1.370909 4.681096 0.000000 2.889122 5.525718 3.715269 2.446517 6.037699 1.411958 0.000000 1.257407 3.007674 1.397560 2.468682 3.688841 1.521845 2.539533 0.000000 4.298021 6.832916 4.825630 2.832475 7.068505 2.425221 1.411889 3.825337 0.000000 5.079397 7.195522 4.942955 2.435545 6.963444 2.769362 2.435844 4.290924 1.414693 0.000000 4.766170 6.361423 4.001190 1.360859 5.786694 2.342289 2.781496 3.720583 2.435482 1.414766 0.000000 3.043123 1.254952 1.423483 4.031749 1.395743 3.792738 5.035778 2.535042 6.216861 6.365209 5.382119 0.000000 2.556491 5.478803 4.076260 3.413545 6.400402 2.161209 1.093628 2.718107 2.206795 3.449180 3.873167 5.235049 0.000000 4.986771 7.707075 5.822867 3.927151 8.102950 3.425855 2.181510 4.717118 1.094682 2.184470 3.434850 7.185213 2.562155 0.000000 3.208488 3.290834 1.034646 2.026085 2.507474 2.355901 3.767268 2.017830 4.631765 4.456152 3.318300 2.145963 4.378828 5.697889 0.000000 6.161789 8.272592 5.991930 3.413150 7.932353 3.862810 3.438406 5.383970 2.191684 1.094088 2.178254 7.409160 4.377734 2.537675 5.436014 0.000000 5.692494 6.941207 4.564605 2.091353 6.008705 3.318100 3.876234 4.559961 3.438613 2.190300 1.095262 5.850894 4.967071 4.357324 3.707603 2.525372 0.000000 4.856906 3.257676 2.544957 4.180262 1.018031 4.626839 6.033248 3.938814 6.901195 6.596373 5.314645 2.140618 6.558101 7.974322 2.280964 7.491635 5.371766 0.000000 5.094890 2.536865 3.263728 5.547094 1.017243 5.648483 6.978850 4.552867 8.052932 7.978462 6.802721 2.062983 7.269622 9.074324 3.522377 8.949593 7.001966 1.755044 0.000000 C7H7N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.0938 AuxInfo=1/0/N:9,10,7,11,6,8,12,5,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,11.1,12.1/rA:19O1O1NN2NC3C3C3C3C3C3C3HHHHHHH/rB:;;;;s4;s6;s1s3s6;s7;s9;s4s10;s2s3s5;s7;s9;s3;s10;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; 2.3349165 0.5072647 0.4167303 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= 19579 LenC2= 3456 LenP2D= 12212. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.69D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -584.671157864435 -583.909191037916 0.761966826519 -584.476051322436 -0.566860284520 -584.935574356975 -0.459523034539 -584.942361401913 -0.006787044938 -584.952208480369 -0.009847078456 -584.953798181430 -0.001589701060 -584.954115074999 -0.000316893569 -584.954158135786 -0.000043060787 -584.954182422285 -0.000024286500 -584.954182522706 -0.000000100420 -584.954201911552 -0.000019388846 -584.954201947515 -0.000000035963 -584.954201973620 -0.000000026105 -584.954202009462 -0.000000035842 -584.954202014186 -0.000000004724 -584.954202014442 -0.000000000256 -584.954202014462 -0.000000000020 -584.954202014463 0.000000000000 -584.954202014 19 5.823107783580e+02 -2.651494754718e+03 8.419807141266e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214939. IVT= 74284 IEndB= 74284 NGot= 402653184 MDV= 361668366 LenX= 361668366 LenY= 361649969 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= 9045 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652856 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42146468. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 6.52D-15 1.67D-09 XBig12= 2.72D+02 1.10D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 6.52D-15 1.67D-09 XBig12= 1.12D+02 2.06D+00. 57 vectors produced by pass 2 Test12= 6.52D-15 1.67D-09 XBig12= 6.21D-01 1.21D-01. 57 vectors produced by pass 3 Test12= 6.52D-15 1.67D-09 XBig12= 5.24D-04 2.66D-03. 45 vectors produced by pass 4 Test12= 6.52D-15 1.67D-09 XBig12= 1.07D-07 3.64D-05. 11 vectors produced by pass 5 Test12= 6.52D-15 1.67D-09 XBig12= 1.44D-11 5.00D-07. 2 vectors produced by pass 6 Test12= 6.52D-15 1.67D-09 XBig12= 2.85D-15 6.61D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 286 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.097 0.096 113.467 -0.034 0.016 41.159 248.326 11.016 269.363 -0.139 0.060 59.298 (Enter /mnt/data/applications/G09/g09/l716.exe) PT516S 2018-04-15T18:25:42.000+02:00 -18.74918 -18.73291 -14.03996 -14.03419 -14.02552 -10.03806 -10.01812 -9.97103 -9.96671 -9.95012 -9.94526 -9.93987 -0.97247 -0.95061 -0.89877 -0.85995 -0.82288 -0.75766 -0.72814 -0.64067 -0.59863 -0.58468 -0.52662 -0.51813 -0.49959 -0.47093 -0.46317 -0.44067 -0.41629 -0.41170 -0.38240 -0.38203 -0.37112 -0.35339 -0.34608 -0.34319 -0.28730 -0.26281 -0.25354 -0.24179 -0.23108 -0.22284 -0.20111 -0.10595 -0.08368 -0.02692 0.02277 0.04050 0.07814 0.08743 0.09294 0.10497 0.10848 0.12123 0.13467 0.14898 0.16462 0.18051 0.19094 0.21179 0.22176 0.24065 0.24530 0.26151 0.26183 0.27654 0.28757 0.30259 0.30878 0.31526 0.31571 0.33616 0.33856 0.35678 0.36631 0.37431 0.38479 0.39541 0.39581 0.41670 0.43742 0.44645 0.46481 0.50078 0.50375 0.51200 0.53872 0.55051 0.56142 0.57031 0.58020 0.61136 0.63867 0.65390 0.69290 0.72194 0.74271 0.77957 0.78560 0.79826 0.81448 0.82005 0.86663 0.87391 0.89638 0.89744 0.93244 0.97023 0.98459 0.99917 1.06846 1.09048 1.10533 1.15830 1.17414 1.26531 1.30032 1.35054 1.40985 1.45288 1.66350 1.68759 22.26902 22.38375 22.43857 22.49516 22.57796 22.61072 22.70808 31.43488 31.46602 31.51262 41.54211 41.54682 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N N C C C C C C C H H H H H H H -0.196486 -0.226778 -0.442005 -0.097503 -0.649447 0.029002 -0.247800 0.224930 -0.178596 -0.160824 -0.356404 0.277132 0.286568 0.249579 0.342355 0.238655 0.248704 0.312192 0.346727 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N N N C C C C C C C -0.196486 -0.226778 -0.099649 -0.097503 0.009472 0.029002 0.038768 0.224930 0.070983 0.077831 -0.107701 0.277132 0.00000 -1.95760704e+00 -2.34181848e+00 8.93782546e-03 1.49096685e+02 9.63285992e-02 1.13466624e+02 -3.35133579e-02 1.59684432e-02 4.11591230e+01 -10.4619 -10.1208 -0.0013 -0.0011 -0.0007 4.9827 17.9366 62.9172 103.3154 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 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 17.4566 62.9124 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