Gaussian 09 GINC-KIMIK2031 CBGUSER 000246914 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 146.08639999999997 0 1 AuxInfo=1/0/N:11,10,9,8,7,4,5,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.2,7.2,8.2,11.1/rA:16O1NNN2N2N2C3C3C3C3CHHHHH/rB:;s2;;;s3s5;s2s4s5;s1s2;s4;s8s9;s9;s10;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12874.inp" -scrdir="/scratch/" chk=000246914.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000246914 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 14 14 14 14 14 12 12 12 12 12 1 1 1 1 1 15.9949146 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 0 2 2 2 2 2 0 0 0 0 0 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 (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 1 2 2 2 3 3 4 4 5 5 8 9 9 10 11 11 11 8 3 7 8 6 13 7 9 6 7 10 10 11 12 14 15 16 1.203 1.3951 1.4474 1.4943 1.3453 1.0204 1.3299 1.3932 1.2927 1.4336 1.4281 1.3858 1.4877 1.0938 1.0979 1.1052 1.1052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 7 2 2 6 7 6 3 2 2 4 1 1 2 4 4 10 8 8 9 9 9 9 14 14 15 2 2 2 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 7 8 8 6 13 13 9 7 5 4 5 5 2 10 10 10 11 11 9 12 12 14 15 16 15 16 16 105.3184 131.4719 123.2097 108.8348 122.7786 128.3865 116.6933 108.5762 112.1812 122.3852 105.0895 132.5254 116.7516 134.3803 108.8681 123.3427 114.3252 122.332 125.501 114.1371 120.362 113.2155 111.1055 111.1068 107.8032 107.8031 105.4295 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 7 7 8 8 3 3 8 8 3 3 7 7 2 13 9 9 7 7 7 6 6 1 1 2 2 4 4 11 11 4 4 4 10 10 10 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 9 9 3 3 3 3 7 7 7 7 8 8 8 8 6 6 7 7 9 9 6 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 6 13 6 13 4 5 4 5 1 10 1 10 5 5 2 5 10 11 3 2 4 9 12 9 12 8 12 8 12 14 15 16 14 15 16 0.0019 179.9473 -179.9719 -0.0265 179.9951 0.0035 -0.0284 179.98 -0.0033 -179.9958 -179.9731 0.0344 -0.0073 -179.9488 0.005 179.994 0.0076 -179.9941 0.0095 -0.0079 -179.9983 179.9867 -0.0064 -0.0227 179.9842 0.0032 179.9959 -179.995 -0.0023 -179.9978 58.5248 -58.5196 0.0005 -121.4769 121.4787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 89 100 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 16 16 16 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= 2926 NPrTT= 15471 LenC2= 2786 LenP2D= 10271. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 1.79D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00875 0.00929 0.01029 0.01244 0.01540 0.01586 0.01614 0.01840 0.01963 0.02000 0.02116 0.07217 0.07595 0.13961 0.15696 0.16000 0.16004 0.16022 0.18176 0.23828 0.24575 0.24976 0.25000 0.26068 0.27321 0.31579 0.33117 0.33119 0.33805 0.33971 0.34379 0.37807 0.39108 0.40805 0.44288 0.45484 0.47011 0.50100 0.53696 0.57887 0.62354 1.00093 RFO step: Lambda=-4.25327434D-06. 1 2 3 0.00100743 0.00000115 0.00000000 0.00000094 0.00000023 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 2.38914 2.59726 2.65304 2.75191 2.62067 1.93189 2.51532 2.63347 2.53813 2.68725 2.73199 2.66561 2.85214 2.06386 2.08075 2.08748 2.08748 1.85889 2.23054 2.19375 1.91643 2.16189 2.20486 2.00598 1.89236 1.88875 2.15522 1.86835 2.25962 2.08483 2.30707 1.89128 2.16155 2.00292 2.11871 2.15858 2.02706 2.09754 1.95450 1.91757 1.91756 1.90502 1.90503 1.86177 0.00017 -3.14147 3.14153 -0.00011 3.14141 -0.00012 0.00005 -3.14148 0.00026 -3.14134 3.14157 -0.00003 -0.00016 3.14148 -0.00004 3.14148 0.00001 -3.14158 0.00008 0.00002 -3.14150 3.14158 -0.00004 0.00000 3.14156 0.00001 -3.14155 3.14159 0.00003 -3.14158 1.02156 -1.02154 0.00002 -2.12002 2.12006 -0.00017 0.00000 0.00045 -0.00034 -0.00017 0.00007 -0.00006 0.00008 -0.00089 -0.00025 -0.00005 -0.00014 -0.00020 -0.00002 0.00008 0.00002 0.00002 -0.00001 -0.00007 0.00008 -0.00019 -0.00018 0.00037 0.00004 0.00034 0.00021 -0.00021 -0.00035 0.00056 -0.00007 0.00001 0.00005 0.00006 -0.00013 0.00007 -0.00002 0.00001 0.00001 0.00010 0.00007 0.00007 -0.00009 -0.00009 -0.00007 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00008 -0.00030 0.00082 -0.00051 0.00007 0.00003 0.00018 0.00004 -0.00037 -0.00020 -0.00037 -0.00009 -0.00025 -0.00006 -0.00004 0.00000 0.00000 0.00007 -0.00028 0.00022 -0.00069 -0.00036 0.00105 0.00006 -0.00072 0.00111 -0.00057 0.00023 0.00034 -0.00020 -0.00001 0.00022 0.00027 -0.00033 0.00006 -0.00019 0.00000 0.00020 0.00008 0.00026 0.00026 -0.00022 -0.00022 -0.00020 0.00005 0.00003 0.00003 0.00001 -0.00002 -0.00003 0.00000 -0.00001 0.00003 0.00003 0.00001 0.00000 -0.00005 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00000 0.00003 -0.00004 -0.00016 0.00035 0.00109 -0.00106 -0.00045 0.00017 -0.00013 0.00018 -0.00145 -0.00064 -0.00004 -0.00038 -0.00059 -0.00004 0.00028 0.00008 0.00008 0.00042 -0.00061 0.00019 -0.00018 -0.00159 0.00176 0.00029 0.00186 -0.00045 -0.00066 -0.00166 0.00232 -0.00036 0.00005 0.00031 0.00005 -0.00039 0.00033 -0.00019 0.00018 0.00001 0.00074 0.00036 0.00036 -0.00052 -0.00052 -0.00049 -0.00053 -0.00019 -0.00023 0.00011 0.00028 0.00031 -0.00002 0.00002 -0.00044 -0.00034 -0.00008 0.00002 0.00056 0.00021 0.00001 -0.00003 0.00000 0.00000 -0.00035 0.00002 0.00006 0.00011 0.00009 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00010 0.00007 -0.00002 -0.00010 0.00007 -0.00024 0.00004 0.00191 -0.00156 -0.00039 0.00019 0.00005 0.00022 -0.00182 -0.00084 -0.00041 -0.00047 -0.00083 -0.00009 0.00024 0.00008 0.00008 0.00049 -0.00089 0.00040 -0.00086 -0.00195 0.00281 0.00035 0.00114 0.00067 -0.00122 -0.00143 0.00265 -0.00057 0.00004 0.00053 0.00032 -0.00071 0.00039 -0.00038 0.00017 0.00021 0.00082 0.00062 0.00062 -0.00073 -0.00074 -0.00069 -0.00048 -0.00016 -0.00020 0.00013 0.00026 0.00028 -0.00001 0.00001 -0.00041 -0.00032 -0.00008 0.00002 0.00051 0.00017 0.00000 -0.00003 0.00000 0.00000 -0.00032 0.00002 0.00005 0.00010 0.00009 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00007 0.00004 -0.00002 -0.00007 0.00003 2.38889 2.59730 2.65494 2.75035 2.62029 1.93209 2.51537 2.63369 2.53631 2.68641 2.73158 2.66514 2.85130 2.06377 2.08099 2.08756 2.08756 1.85938 2.22965 2.19416 1.91557 2.15994 2.20767 2.00633 1.89349 1.88941 2.15400 1.86692 2.26227 2.08426 2.30711 1.89181 2.16188 2.00221 2.11910 2.15820 2.02723 2.09775 1.95533 1.91819 1.91818 1.90429 1.90429 1.86109 -0.00031 3.14156 3.14133 0.00001 -3.14151 0.00016 0.00004 -3.14147 -0.00015 3.14153 3.14149 -0.00001 0.00034 -3.14154 -0.00003 3.14146 0.00001 -3.14157 -0.00023 0.00004 -3.14146 -3.14150 0.00005 -0.00001 3.14154 0.00001 -3.14154 -3.14159 0.00005 3.14159 1.02149 -1.02150 0.00000 -2.12009 2.12010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000891 0.000168 0.004766 0.001007 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.322025e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 2 2 3 3 4 4 5 5 8 9 9 10 11 11 11 8 3 7 8 6 13 7 9 6 7 10 10 11 12 14 15 16 1.2643 1.3744 1.4039 1.4563 1.3868 1.0223 1.331 1.3936 1.3431 1.422 1.4457 1.4106 1.5093 1.0921 1.1011 1.1046 1.1046 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0009|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 3 3 7 2 2 6 7 6 3 2 2 4 1 1 2 4 4 10 8 8 9 9 9 9 14 14 15 2 2 2 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 7 8 8 6 13 13 9 7 5 4 5 5 2 10 10 10 11 11 9 12 12 14 15 16 15 16 16 106.5067 127.8005 125.6929 109.8036 123.8673 126.3291 114.9343 108.424 108.2173 123.4849 107.0485 129.4666 119.4521 132.1854 108.3625 123.8478 114.7591 121.3931 123.6776 116.142 120.1804 111.9848 109.8686 109.8678 109.1497 109.1501 106.6717 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 7 7 8 8 3 3 8 8 3 3 7 7 2 13 9 9 7 7 7 6 6 1 1 2 2 4 4 11 11 4 4 4 10 10 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 9 3 3 3 3 7 7 7 7 8 8 8 8 6 6 7 7 9 9 6 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 6 13 6 13 4 5 4 5 1 10 1 10 5 5 2 5 10 11 3 2 4 9 12 9 12 8 12 8 12 14 15 16 14 15 0.0099 180.007 179.9964 -0.0066 -180.0103 -0.0068 0.0029 -179.9936 0.0148 180.0143 179.9987 -0.0017 -0.0093 -180.0063 -0.002 179.9937 0.0004 -179.999 0.0048 0.0013 -179.995 -180.0005 -0.0022 0.0 179.9983 0.0006 -179.9976 -180.0 0.0018 180.0005 58.531 -58.5299 0.0011 -121.4685 -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 0 146.08639999999997 AuxInfo=1/0/N:11,10,9,8,7,4,5,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.2,7.2,8.2,11.1/rA:16O1NNN2N2N2C3C3C3C3CHHHHH/rB:;s2;;;s3s5;s2s4s5;s1s2;s4;s8s9;s9;s10;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;; 0.000000 2.301845 0.000000 2.959856 1.395087 0.000000 4.173525 2.434275 3.533578 0.000000 4.576956 2.287069 2.189519 2.530108 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-1.63537 1.94981 -0.05434 -0.67853 0.11956 0.27933 -0.47050 -0.06142 -0.11679 0.03260 0.21956 0.01226 -0.10414 -0.01198 0.03798 -0.13106 -0.05252 -0.01788 -0.01245 -0.00956 -0.00294 0.00937 0.00356 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13241 0.85925 0.97114 0.83127 1.26871 1.09542 1.05797 0.40755 0.21838 0.37024 1.15943 0.83073 0.84733 0.75064 0.87411 1.02229 1.11391 0.11168 0.13268 0.42137 1.15930 0.83099 0.85762 0.67652 0.87453 0.99729 1.18460 0.13884 0.11337 0.40329 1.15968 0.83038 0.88257 0.73990 0.90494 1.13501 0.91084 -0.16378 0.28251 0.29018 1.16008 0.82985 0.92401 0.80764 0.85559 1.09837 0.88289 -0.00460 0.23558 0.27082 1.16020 0.82980 0.93782 0.79786 1.13951 0.80207 0.85536 0.21052 -0.01481 0.24862 1.17447 0.81420 0.79585 0.29807 0.92448 0.77369 0.83455 -0.01692 0.18120 0.19697 1.17452 0.81397 0.80016 0.13536 0.87678 0.84562 0.79646 0.08028 0.05465 0.15291 1.17449 0.81405 0.77943 0.32525 0.90187 0.90427 0.73117 -0.14658 0.03619 0.20833 1.17425 0.81413 0.74605 0.53335 0.90790 0.92703 0.83397 0.18288 0.06740 0.27567 1.17416 0.81429 0.72630 0.72318 0.87688 0.93605 0.93756 0.13969 0.21163 0.22893 0.50731 0.23501 0.46951 0.14446 0.51144 0.26196 0.50345 0.24205 0.50345 0.24205 1.2093 -1.8224 0.0061 2.1872 -53.4386 -78.5461 -62.4422 9.0958 -0.0776 0.0414 11.3704 -13.7371 2.3667 9.0958 -0.0776 0.0414 16.3231 8.4719 -2.1187 -0.1369 -26.6254 -0.5838 -6.2388 0.6377 -0.9539 0.1788 -1225.1308 -845.0705 -65.9320 68.6098 2.0975 3.3043 3.0032 2.4004 1.9634 -303.7668 -225.2417 -124.4863 -0.1248 0.7057 -2.5592 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.08639999999997 AuxInfo=1/0/N:11,10,9,8,7,4,5,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.2,7.2,8.2,11.1/rA:16O1NNN2N2N2C3C3C3C3CHHHHH/rB:;s2;;;s3s5;s2s4s5;s1s2;s4;s8s9;s9;s10;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;; 0.000000 2.351508 0.000000 2.920322 1.374408 0.000000 4.245204 2.409291 3.505640 0.000000 4.605046 2.272400 2.211738 2.489997 0.000000 4.262356 2.259143 1.386800 3.542372 1.343119 0.000000 3.662664 1.403926 2.226317 1.331050 1.422029 2.243525 0.000000 1.264277 1.456250 2.542270 2.988805 3.687062 3.676861 2.545058 0.000000 3.731236 2.694717 4.037970 1.393573 3.680042 4.488329 2.297329 2.518221 0.000000 2.478562 2.353123 3.691494 2.474182 4.135573 4.550701 2.740622 1.445704 1.410580 0.000000 5.022605 4.203323 5.538576 2.445757 4.931382 5.891458 3.651746 3.898443 1.509285 2.546697 0.000000 2.776247 3.357519 4.637571 3.449793 5.227308 5.596124 3.831754 2.161988 2.175198 1.092150 2.767321 0.000000 2.768841 2.121353 1.022313 4.444184 3.197941 2.155956 3.210509 2.852679 4.802762 4.203799 6.311582 5.014270 0.000000 5.058795 4.748769 6.121203 3.391707 5.825452 6.662156 4.467979 4.107882 2.175914 2.662570 1.101087 2.423173 6.780219 0.000000 5.678549 4.683353 5.957149 2.720444 5.120036 6.169819 3.968541 4.533901 2.152078 3.270612 1.104645 3.538456 6.778041 1.797393 0.000000 5.678551 4.683341 5.957215 2.720426 5.120068 6.169867 3.968533 4.533901 2.152069 3.270617 1.104645 3.538487 6.778140 1.797398 1.772181 0.000000 1.8586659 1.0812126 0.6865092 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= 118 118 118 118 118 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 2926 NPrTT= 15471 LenC2= 2784 LenP2D= 10272. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 1.83D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 117 117 118 118 118 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -541.457786738036 -540.668842168033 0.788944570003 -541.262713937105 -0.593871769071 -541.734311311809 -0.471597374704 -541.718368223991 0.015943087818 -541.746950581466 -0.028582357475 -541.751724055729 -0.004773474262 -541.751776182702 -0.000052126973 -541.751809194073 -0.000033011371 -541.751810750015 -0.000001555942 -541.751835251497 -0.000024501481 -541.751834976486 0.000000275011 -541.751835322863 -0.000000346377 -541.751835331316 -0.000000008453 -541.751835342675 -0.000000011358 -541.751835344215 -0.000000001540 -541.751835344305 -0.000000000090 -541.751835344316 -0.000000000011 -541.751835344 18 5.398787077810e+02 -2.438271459654e+03 7.695387165841e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27388202. IVT= 63222 IEndB= 63222 NGot= 939524096 MDV= 913103445 LenX= 913103445 LenY= 913088604 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.75773023e-01 -7.17002746e-01 2.39128912e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 7 7 7 7 7 6 6 6 6 6 1 1 1 1 1 -0.016976884 -0.085761132 0.000587365 0.012708946 0.026585754 -0.000247919 0.032000781 -0.018663411 -0.000023746 -0.009091126 0.006641192 -0.000001461 0.037668967 0.026773592 -0.000333950 -0.054973557 -0.004743447 0.000260161 -0.001836349 -0.027195844 0.000201316 -0.008845003 0.072885068 -0.000382641 -0.010299832 0.012147598 -0.000036360 0.011864477 -0.014448266 0.000034744 0.014232995 0.007119565 -0.000099353 0.000876519 0.001336181 -0.000012499 -0.003447061 0.001202330 0.000016612 0.000433212 -0.003525505 0.000020551 -0.002153955 -0.000172961 0.000726868 -0.002162129 -0.000180714 -0.000709688 0.085761132 0.021515781 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -541.763726514632 -541.763742414487 -0.000015899855 -541.763738607854 0.000003806633 -541.763744743173 -0.000006135319 -541.763745103012 -0.000000359840 -541.763745144852 -0.000000041840 -541.763745150980 -0.000000006128 -541.763745152018 -0.000000001038 -541.763745152195 -0.000000000177 -541.763745152208 -0.000000000013 -541.763745152203 0.000000000005 -541.763745152 11 5.395553149509e+02 -2.434402744852e+03 7.677336385623e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27388177. IVT= 63222 IEndB= 63222 NGot= 939524096 MDV= 913103445 LenX= 913103445 LenY= 913088604 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= 7260 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 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 -18.768351 -14.157960 -14.144535 -14.135107 -14.081799 -14.029615 -10.044519 -10.043392 -9.988553 -9.938731 -9.911489 -1.109493 -0.985577 -0.936712 -0.919844 -0.837024 -0.759447 -0.701286 -0.668559 -0.650432 -0.616910 -0.557140 -0.529151 -0.508924 -0.501939 -0.428266 -0.408782 -0.391925 -0.389682 -0.376263 -0.363370 -0.359295 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1.827212 1.732620 1.795047 1.845975 1.568694 1.348225 1.325286 1.175411 2.275596 1.395600 1.557866 1.252943 1.390920 1.926401 1.870380 2.250220 1.516485 2.014974 2.397958 1.894833 2.241760 1.936653 2.138433 2.145754 2.189493 2.497359 2.423424 1.117261 2.695023 1.478755 2.254643 1.656561 1.288443 0.884306 1.532654 2.258354 1.193046 1.434453 2.120417 1.473778 1.933066 1.432902 1.902790 2.083473 1.331761 2.264423 1.707410 1.559491 2.585688 2.798320 1.536259 1.833207 2.554545 2.664841 1.762615 2.199581 2.182409 1.863728 2.720010 3.514325 2.033202 2.296456 1.971307 2.246092 2.047355 1.850651 2.148929 2.271314 2.337684 2.780992 2.617152 2.733214 2.424441 2.905977 2.617512 2.700778 2.752164 3.010018 2.707700 2.520783 2.837209 3.149545 2.864910 3.288993 3.103800 3.224051 3.832090 3.936567 4.091730 5.187580 57.408267 57.404587 57.403164 57.393635 57.384438 80.113128 80.078977 80.058768 80.046817 80.067370 105.843347 5.395553149509D+02 PT357.400S 2018-01-29T06:55:29.000+01:00 Mulliken charges: 1 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-0.70085 0.09114 -1.59624 1.93839 -0.32324 -0.75794 0.04562 0.23943 -0.45307 -0.00486 0.00348 0.01943 0.23556 -0.01707 -0.09785 -0.01110 0.04038 -0.13010 -0.05278 -0.01670 -0.01035 -0.01032 -0.00693 0.01001 0.00100 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13253 0.85916 0.97487 0.86019 1.27097 1.04421 1.05804 0.43338 0.23930 0.38943 1.15932 0.83079 0.84820 0.70947 0.89369 1.03521 1.12386 0.09595 0.08913 0.40594 1.15930 0.83100 0.85524 0.69383 0.87087 0.99978 1.17790 0.12816 0.13807 0.40682 1.15972 0.83033 0.88663 0.74794 0.90322 1.13051 0.90676 -0.15664 0.27700 0.28661 1.16015 0.82980 0.92756 0.82267 0.84655 1.08913 0.87083 -0.00149 0.24583 0.27783 1.16044 0.82958 0.95304 0.84394 1.09751 0.77241 0.84642 0.20676 -0.00143 0.25963 1.17439 0.81422 0.79578 0.25953 0.92968 0.78880 0.84622 -0.02870 0.18736 0.19101 1.17454 0.81407 0.79482 0.16791 0.87513 0.83108 0.79152 0.08903 0.04057 0.16863 1.17453 0.81407 0.77786 0.35394 0.89897 0.89571 0.72455 -0.13473 0.03651 0.21684 1.17430 0.81414 0.74753 0.54962 0.90753 0.91687 0.81746 0.17494 0.06236 0.27420 1.17418 0.81430 0.72653 0.72547 0.86721 0.93425 0.93746 0.13867 0.20791 0.22501 0.50740 0.23253 0.46741 0.14485 0.51024 0.26532 0.50381 0.24351 0.50381 0.24351 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O N N N N N C C C C C H H H H H -0.262089 -0.191558 -0.260968 0.027934 -0.068860 0.031710 0.041692 0.252700 0.241763 -0.438943 -0.750995 0.260070 0.387738 0.224443 0.252682 0.252681 0.00000 4.67910425e-01 -5.37378696e-01 1.55655879e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1893 -1.3659 0.0040 1.8111 -53.7080 -80.0861 -62.6560 8.5947 -0.0774 0.0553 11.7754 -14.6028 2.8274 8.5947 -0.0774 0.0553 16.6137 12.5367 -2.1310 0.3284 -25.6489 -0.5813 -5.8709 1.0383 -0.9952 0.1751 -1225.2119 -871.4750 -66.4075 56.9818 2.1481 -2.6356 3.1786 2.4050 2.0400 -305.2706 -224.5941 -127.6671 -0.0729 0.7192 -3.4693 0 -541.7637452 5.208E-9 3.549E-4 8.7547183,-10.8567953,2.102077,6.3899251,-0.0575141,0.0410957 C01 [X(C5H5N5O1)] 0.4679104 -0.5373787 0.0015566 @ 0.000012677 0.000171445 0.000001553 0.000133903 -0.000642987 0.000015867 -0.000556286 0.000204011 -0.000013001 0.000044691 -0.000219815 0.000000329 -0.000606663 -0.001171077 0.000000985 0.000950087 0.000628773 0.000007305 0.000037896 0.001282759 -0.000009103 -0.000224668 0.000116490 -0.000003210 0.000201737 -0.000214367 0.000001614 0.000005317 0.000075792 -0.000000798 -0.000470211 -0.000097410 0.000002414 -0.000015552 0.000009727 -0.000000063 0.000216366 -0.000193401 -0.000001962 0.000123262 0.000003295 -0.000000546 0.000073628 0.000023551 -0.000002472 0.000073817 0.000023215 0.000001088 146.08639999999997 AuxInfo=1/0/N:11,10,9,8,7,4,5,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.2,7.2,8.2,11.1/rA:16O1NNN2N2N2C3C3C3C3CHHHHH/rB:;s2;;;s3s5;s2s4s5;s1s2;s4;s8s9;s9;s10;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000246914 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C5H5N5O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 146.08639999999997 0 1 AuxInfo=1/0/N:11,10,9,8,7,4,5,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.2,7.2,8.2,11.1/rA:16O1NNN2N2N2C3C3C3C3CHHHHH/rB:;s2;;;s3s5;s2s4s5;s1s2;s4;s8s9;s9;s10;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31570.inp" -scrdir="/scratch/" chk=000246914-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 000246914 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 14 14 14 14 14 12 12 12 12 12 1 1 1 1 1 15.9949146 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 0 2 2 2 2 2 0 0 0 0 0 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 (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| 0.001227 0.000345 0.004385 0.001170 0.000450 0.000300 0.001800 0.001200 NO NO NO YES -4.945036e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 585.3500475852 120 284 120 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.08639999999997 AuxInfo=1/0/N:11,10,9,8,7,4,5,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.2,7.2,8.2,11.1/rA:16O1NNN2N2N2C3C3C3C3CHHHHH/rB:;s2;;;s3s5;s2s4s5;s1s2;s4;s8s9;s9;s10;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;; 0.000000 2.351508 0.000000 2.920322 1.374408 0.000000 4.245203 2.409290 3.505639 0.000000 4.605047 2.272400 2.211738 2.489997 0.000000 4.262356 2.259143 1.386800 3.542372 1.343119 0.000000 3.662664 1.403926 2.226317 1.331049 1.422029 2.243525 0.000000 1.264277 1.456250 2.542270 2.988804 3.687062 3.676861 2.545058 0.000000 3.731236 2.694717 4.037970 1.393573 3.680043 4.488329 2.297330 2.518221 0.000000 2.478562 2.353123 3.691493 2.474182 4.135573 4.550701 2.740622 1.445704 1.410579 0.000000 5.022605 4.203323 5.538576 2.445757 4.931382 5.891458 3.651747 3.898443 1.509286 2.546697 0.000000 2.776247 3.357519 4.637571 3.449793 5.227309 5.596124 3.831754 2.161988 2.175197 1.092150 2.767322 0.000000 2.768841 2.121353 1.022313 4.444183 3.197941 2.155956 3.210509 2.852680 4.802762 4.203798 6.311582 5.014270 0.000000 5.058795 4.748768 6.121203 3.391707 5.825451 6.662155 4.467979 4.107882 2.175913 2.662570 1.101086 2.423172 6.780218 0.000000 5.678548 4.683353 5.957148 2.720444 5.120036 6.169819 3.968541 4.533901 2.152077 3.270612 1.104644 3.538456 6.778041 1.797393 0.000000 5.678551 4.683341 5.957215 2.720426 5.120068 6.169867 3.968533 4.533901 2.152069 3.270617 1.104646 3.538487 6.778139 1.797398 1.772181 0.000000 C5H5N5O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.08639999999997 AuxInfo=1/0/N:11,10,9,8,7,4,5,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.2,7.2,8.2,11.1/rA:16O1NNN2N2N2C3C3C3C3CHHHHH/rB:;s2;;;s3s5;s2s4s5;s1s2;s4;s8s9;s9;s10;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;; 1.8586659 1.0812125 0.6865092 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= 2926 NPrTT= 15471 LenC2= 2784 LenP2D= 10272. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 1.83D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 118 118 118 118 118 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -541.462625780074 -540.419651803827 1.042973976247 -541.093612769354 -0.673960965526 -541.728414733680 -0.634801964327 -541.689300071774 0.039114661906 -541.746397890988 -0.057097819214 -541.763400111793 -0.017002220804 -541.763623868424 -0.000223756631 -541.763765395950 -0.000141527526 -541.763775271616 -0.000009875666 -541.763776150904 -0.000000879288 -541.763762098999 0.000014051905 -541.763762025542 0.000000073456 -541.763762141637 -0.000000116094 -541.763762153036 -0.000000011399 -541.763762167049 -0.000000014014 -541.763762167669 -0.000000000619 -541.763762167698 -0.000000000029 -541.763762167705 -0.000000000007 -541.763762167705 0.000000000000 -541.763762168 20 5.395552472315e+02 -2.434402572625e+03 7.677335156407e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27388373. IVT= 63418 IEndB= 63418 NGot= 939524096 MDV= 913103249 LenX= 913103249 LenY= 913088408 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= 7260 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27379319. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 6.19D-15 1.96D-09 XBig12= 3.49D+02 1.31D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 6.19D-15 1.96D-09 XBig12= 1.53D+02 2.28D+00. 48 vectors produced by pass 2 Test12= 6.19D-15 1.96D-09 XBig12= 1.30D+00 1.63D-01. 48 vectors produced by pass 3 Test12= 6.19D-15 1.96D-09 XBig12= 1.26D-03 5.09D-03. 42 vectors produced by pass 4 Test12= 6.19D-15 1.96D-09 XBig12= 5.69D-07 1.14D-04. 12 vectors produced by pass 5 Test12= 6.19D-15 1.96D-09 XBig12= 5.50D-11 1.64D-06. 2 vectors produced by pass 6 Test12= 6.19D-15 1.96D-09 XBig12= 1.61D-14 2.29D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 248 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 127.625 3.773 106.516 0.000 0.001 41.468 271.132 38.092 287.814 0.001 0.004 64.299 (Enter /mnt/data/applications/G09/g09/l716.exe) PT413.400S 2018-01-29T06:57:26.000+01:00 -18.76836 -14.15796 -14.14453 -14.13511 -14.08180 -14.02962 -10.04452 -10.04340 -9.98856 -9.93873 -9.91149 -1.10949 -0.98558 -0.93671 -0.91984 -0.83703 -0.75945 -0.70129 -0.66856 -0.65043 -0.61691 -0.55714 -0.52915 -0.50893 -0.50193 -0.42827 -0.40878 -0.39193 -0.38968 -0.37626 -0.36337 -0.35930 -0.33890 -0.32698 -0.28540 -0.28149 -0.25107 -0.24562 -0.22761 -0.13065 -0.09027 -0.04799 0.00055 0.04536 0.04797 0.06897 0.09138 0.10073 0.10801 0.11260 0.14103 0.15571 0.15750 0.18575 0.19000 0.21453 0.22939 0.23751 0.24337 0.24620 0.25792 0.27477 0.29816 0.30966 0.31045 0.33030 0.34626 0.36454 0.37215 0.39601 0.40335 0.40984 0.42989 0.43068 0.44366 0.46549 0.50078 0.50224 0.52271 0.53395 0.54043 0.58405 0.60050 0.62820 0.65469 0.67029 0.70319 0.75009 0.75921 0.76327 0.79424 0.80883 0.86711 0.87444 0.89535 0.92325 0.94633 1.01217 1.05240 1.08781 1.09870 1.12982 1.25561 1.28008 1.30440 1.31358 1.34427 1.44759 1.67411 22.30005 22.39480 22.47776 22.61019 22.66262 31.24124 31.36658 31.40174 31.45433 31.51246 41.53286 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O N N N N N C C C C C H H H H H -0.262026 -0.191537 -0.260962 0.027914 -0.068926 0.031717 0.041717 0.252610 0.241673 -0.438850 -0.750938 0.260034 0.387768 0.224441 0.252683 0.252682 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N N N N N C C C C C -0.262026 -0.191537 0.126806 0.027914 -0.068926 0.031717 0.041717 0.252610 0.241673 -0.178816 -0.021133 0.00000 -4.02911958e-01 5.87689504e-01 1.84367591e-04 1.27624557e+02 3.77308474e+00 1.06516021e+02 4.09035190e-04 9.26022772e-04 4.14678928e+01 -3.2770 -0.0008 -0.0006 -0.0005 9.9134 11.1016 93.3776 132.3370 158.9867 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 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 93.3569 132.3367 158.9853 203.6621 257.1702 297.8876 328.2710 409.1934 452.9017 508.0677 575.8464 603.0130 609.1848 618.7670 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