Gaussian 09 GINC-KIMIK2074 CBGUSER 000250370 EM64L-G09RevD.01 10-Feb-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 146.0831 0 1 AuxInfo=1/0/N:10,11,8,6,7,9,5,4,3,1,2/CRV:3.3,4.3,5.3,6.3,8.2,9.2/rA:20OON2N2NC3C3C3C3CCHHHHHHHHH/rB:;;;;s1;s3s5s6;s4s6;s2s3s4;s1;s2;s8;s5;s5;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18900.inp" -scrdir="/scratch/" chk=000250370.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 000250370 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 14 14 12 12 12 12 12 12 1 1 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 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 2 3 3 4 4 5 5 5 6 6 8 10 10 10 11 11 11 6 10 9 11 7 9 8 9 7 13 14 7 8 12 15 16 17 18 19 20 1.3846 1.456 1.3534 1.462 1.3773 1.3752 1.3588 1.3798 1.3854 1.0121 1.0109 1.4331 1.4004 1.0982 1.0955 1.0927 1.0925 1.0942 1.0943 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 6 9 7 8 7 7 13 1 1 7 3 3 5 4 4 6 2 2 3 1 1 1 15 15 16 2 2 2 18 18 19 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 10 11 9 9 13 14 14 7 8 8 5 6 6 6 12 12 3 4 4 15 16 17 16 17 17 18 19 20 19 20 20 113.1937 116.9245 116.0437 115.5107 117.38 118.4269 116.1481 119.3733 121.5453 118.8588 118.1039 120.1118 121.7272 122.2172 116.6486 121.1326 119.9474 112.8141 127.2362 101.9987 110.0593 110.3536 111.1813 111.658 111.2343 109.9707 110.0513 100.9152 111.0891 112.1787 112.1909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 6 6 6 11 11 9 9 9 9 9 7 7 9 9 8 8 13 13 14 14 1 1 8 8 1 1 7 7 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 10 10 10 9 9 11 11 11 7 7 9 9 8 8 9 9 7 7 7 7 7 7 7 7 8 8 8 8 7 8 15 16 17 3 4 18 19 20 5 6 2 4 6 12 2 3 3 6 3 6 3 5 3 5 4 12 4 12 96.7902 -88.6943 -179.2095 62.701 -60.4405 -0.5137 179.9952 61.8629 -60.8326 -179.5087 -175.6276 1.6728 178.9735 -1.6158 0.3313 -179.2089 -179.9496 0.6043 -161.7349 21.0107 -14.0972 168.6484 173.7704 -9.0294 -0.8932 176.3071 -174.7134 4.8066 -0.1705 179.3495 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 91 120 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 20 20 20 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= 3570 NPrTT= 18403 LenC2= 3378 LenP2D= 11983. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.80D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00484 0.00806 0.01015 0.01436 0.01834 0.01871 0.01900 0.01998 0.02046 0.02229 0.02296 0.02330 0.05882 0.09983 0.10087 0.10524 0.10611 0.15476 0.15670 0.15985 0.16006 0.16032 0.16061 0.16128 0.16177 0.17635 0.23726 0.24045 0.24227 0.24993 0.25088 0.26094 0.27446 0.29787 0.34046 0.34097 0.34295 0.34324 0.34366 0.34611 0.34842 0.37072 0.38942 0.40222 0.44023 0.45401 0.45638 0.46158 0.46665 0.47744 0.49060 0.51314 0.52472 0.53480 RFO step: Lambda=-1.94668606D-07. 1 2 3 0.00129033 0.00000195 0.00000000 0.00000328 0.00000291 0.00000291 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 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 2.65975 2.77154 2.61849 2.78568 2.57592 2.58155 2.59703 2.56583 2.59556 1.92212 1.92155 2.71358 2.65227 2.06885 2.07807 2.09205 2.09224 2.08595 2.08601 2.07873 2.03686 2.03784 2.03782 2.00943 2.08400 2.08010 2.11908 2.00937 2.22828 2.04554 2.08050 2.10711 2.09558 2.14348 2.01509 2.12462 2.06222 1.99798 2.22299 1.83905 1.93722 1.93674 1.91841 1.91766 1.91364 1.93558 1.93536 1.81861 1.89909 1.93752 1.93731 3.13947 -0.00228 -3.13707 1.07022 -1.06232 0.00054 -3.14097 1.05379 -1.05819 3.13957 3.14148 0.00033 3.14039 -0.00129 0.00047 -3.14045 -3.14079 0.00089 -3.13998 0.00118 -0.00167 3.13949 -3.14089 0.00115 0.00085 -3.14030 3.14048 -0.00183 -0.00128 3.13960 -0.00017 -0.00003 -0.00007 0.00001 -0.00001 0.00001 -0.00002 -0.00003 -0.00008 -0.00003 -0.00002 -0.00007 0.00001 0.00001 0.00001 0.00003 -0.00003 0.00001 0.00000 0.00000 -0.00007 -0.00002 0.00001 -0.00001 0.00005 -0.00004 -0.00001 0.00002 0.00003 -0.00005 0.00002 0.00003 -0.00005 0.00005 -0.00003 -0.00002 0.00007 -0.00004 -0.00003 0.00004 -0.00001 0.00001 -0.00005 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00003 -0.00005 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00003 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00010 -0.00001 -0.00003 0.00000 -0.00001 0.00001 -0.00002 -0.00002 -0.00006 -0.00003 -0.00003 0.00003 -0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00013 -0.00007 -0.00002 -0.00002 -0.00003 -0.00005 0.00003 0.00020 -0.00016 -0.00004 0.00002 0.00002 -0.00005 0.00004 0.00002 -0.00006 -0.00004 0.00002 0.00002 0.00007 -0.00004 0.00006 -0.00003 -0.00001 -0.00005 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00202 -0.00208 0.00067 0.00069 0.00074 0.00010 0.00016 -0.00029 -0.00029 -0.00029 -0.00022 -0.00016 0.00006 0.00000 -0.00013 0.00006 0.00008 0.00014 -0.00068 -0.00074 0.00079 0.00073 0.00011 0.00018 0.00017 0.00023 0.00005 -0.00015 -0.00002 -0.00021 -0.00021 -0.00005 -0.00007 0.00005 -0.00002 -0.00003 -0.00001 -0.00001 -0.00004 -0.00002 0.00000 -0.00019 0.00004 0.00001 0.00003 0.00004 -0.00009 0.00003 0.00000 -0.00001 -0.00009 0.00000 0.00009 -0.00003 0.00033 -0.00021 -0.00011 -0.00018 0.00035 -0.00017 0.00005 0.00009 -0.00014 0.00015 -0.00017 0.00002 0.00031 -0.00017 -0.00014 0.00015 0.00001 -0.00001 -0.00050 0.00023 0.00012 -0.00003 0.00008 0.00003 0.00000 -0.00008 -0.00001 -0.00020 -0.00016 -0.00167 -0.00117 -0.00132 -0.00022 -0.00046 0.00087 0.00083 0.00078 0.00066 -0.00041 0.00043 0.00071 -0.00021 -0.00080 -0.00013 -0.00040 -0.00112 -0.00006 0.00009 0.00115 -0.00008 -0.00116 -0.00011 -0.00119 0.00040 0.00103 0.00044 0.00107 -0.00031 -0.00005 -0.00009 0.00004 -0.00003 -0.00001 -0.00003 -0.00003 -0.00010 -0.00005 -0.00003 -0.00017 0.00003 0.00003 0.00004 0.00006 -0.00009 0.00002 0.00000 -0.00001 -0.00022 -0.00008 0.00007 -0.00004 0.00031 -0.00025 -0.00006 0.00002 0.00019 -0.00021 0.00007 0.00011 -0.00018 0.00019 -0.00015 -0.00004 0.00027 -0.00015 -0.00012 0.00022 -0.00003 0.00005 -0.00053 0.00022 0.00006 -0.00004 0.00007 0.00003 0.00001 -0.00006 -0.00001 -0.00222 -0.00225 -0.00100 -0.00048 -0.00058 -0.00011 -0.00030 0.00058 0.00054 0.00050 0.00043 -0.00058 0.00050 0.00071 -0.00034 -0.00074 -0.00005 -0.00026 -0.00180 -0.00080 0.00088 0.00188 0.00004 -0.00098 0.00006 -0.00096 0.00045 0.00088 0.00042 0.00086 2.65944 2.77148 2.61840 2.78572 2.57589 2.58154 2.59700 2.56579 2.59546 1.92207 1.92152 2.71341 2.65230 2.06889 2.07811 2.09211 2.09215 2.08597 2.08601 2.07872 2.03664 2.03776 2.03789 2.00939 2.08432 2.07985 2.11902 2.00939 2.22847 2.04533 2.08057 2.10722 2.09539 2.14367 2.01494 2.12458 2.06249 1.99783 2.22287 1.83927 1.93719 1.93679 1.91788 1.91788 1.91371 1.93554 1.93544 1.81864 1.89910 1.93746 1.93730 3.13725 -0.00453 -3.13808 1.06973 -1.06291 0.00043 -3.14127 1.05436 -1.05765 3.14007 -3.14127 -0.00025 3.14089 -0.00058 0.00013 -3.14120 -3.14083 0.00064 3.14141 0.00038 -0.00079 3.14137 -3.14085 0.00017 0.00091 -3.14126 3.14093 -0.00095 -0.00085 3.14046 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000171 0.000034 0.004744 0.001290 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.229063e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 2 3 3 4 4 5 5 5 6 6 8 10 10 10 11 11 11 6 10 9 11 7 9 8 9 7 13 14 7 8 12 15 16 17 18 19 20 1.4075 1.4666 1.3856 1.4741 1.3631 1.3661 1.3743 1.3578 1.3735 1.0171 1.0168 1.436 1.4035 1.0948 1.0997 1.1071 1.1072 1.1038 1.1039 1.1 -DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 6 9 7 8 7 7 13 1 1 7 3 3 5 4 4 6 2 2 3 1 1 1 15 15 16 2 2 2 18 18 19 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 10 11 9 9 13 14 14 7 8 8 5 6 6 6 12 12 3 4 4 15 16 17 16 17 17 18 19 20 19 20 20 116.7033 116.7595 116.7585 115.1321 119.4045 119.1807 121.4145 115.1282 127.6709 117.2008 119.2039 120.7285 120.0676 122.8123 115.4562 121.7315 118.1566 114.4757 127.3677 105.3696 110.9947 110.9669 109.9165 109.8739 109.6437 110.9004 110.8881 104.1984 108.8097 111.0118 110.9996 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 10 6 6 6 11 11 9 9 9 9 9 7 7 9 9 8 8 13 13 14 14 1 1 8 8 1 1 7 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 9 9 11 11 11 7 7 9 9 8 8 9 9 7 7 7 7 7 7 7 7 8 8 8 7 8 15 16 17 3 4 18 19 20 5 6 2 4 6 12 2 3 3 6 3 6 3 5 3 5 4 12 4 179.8784 -0.1306 -179.7411 61.319 -60.8667 0.0311 -179.9644 60.3776 -60.6296 179.8843 -180.0065 0.0187 179.9313 -0.0738 0.0268 -179.9348 -179.9538 0.0512 180.0926 0.0675 -0.0954 179.8795 -179.9595 0.066 0.0485 -179.926 179.9361 -0.1047 -0.0731 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.0831 AuxInfo=1/0/N:10,11,8,6,7,9,5,4,3,1,2/CRV:3.3,4.3,5.3,6.3,8.2,9.2/rA:20OON2N2NC3C3C3C3CCHHHHHHHHH/rB:;;;;s1;s3s5s6;s4s6;s2s3s4;s1;s2;s8;s5;s5;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.432780 0.000000 3.686647 2.362506 0.000000 3.678729 2.276814 2.468129 0.000000 2.847124 4.728652 2.369392 4.202370 0.000000 1.384557 4.051584 2.435417 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117 118 119 120 121 122 123 124 125 126 127 128 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13228 0.85946 0.93875 0.90590 0.98448 1.34813 1.11799 0.18089 0.47436 0.35198 1.13233 0.85934 0.95289 0.86870 1.01430 1.15727 1.27308 0.17653 0.31741 0.44507 1.15966 0.83044 0.87643 0.73211 0.96830 1.04967 0.93422 0.05860 0.17863 0.33426 1.15976 0.83032 0.89002 0.73594 0.96820 1.07021 0.88691 -0.01458 0.19833 0.28266 1.15911 0.83126 0.82526 0.75192 1.00368 0.96176 1.17874 0.18522 0.19290 0.51426 1.17426 0.81413 0.75905 0.29332 0.77365 0.92966 0.89200 -0.03539 -0.01247 0.21623 1.17442 0.81411 0.77748 0.26485 0.88010 0.87623 0.78643 0.03351 0.08113 0.18668 1.17441 0.81412 0.76638 0.50151 0.88095 0.94935 0.76173 0.12370 0.17625 0.21970 1.17440 0.81436 0.78620 0.26446 0.81833 0.88572 0.81396 -0.00432 0.23745 0.19563 1.17436 0.81426 0.75089 0.68122 0.87631 0.96332 0.80472 0.15601 0.19643 0.11037 1.17435 0.81427 0.75581 0.66378 0.87203 0.80265 0.96684 0.16565 0.09987 0.19178 0.51167 0.23554 0.49403 0.18057 0.49394 0.18450 0.51603 0.24867 0.51829 0.25080 0.51837 0.25463 0.51421 0.25152 0.51406 0.25155 0.51528 0.25244 -2.5687 -3.7391 1.5477 4.7932 -53.3035 -61.6589 -67.2290 -6.2009 -1.5401 2.3252 7.4270 -0.9284 -6.4986 -6.2009 -1.5401 2.3252 10.0810 -50.0136 32.2484 -24.1036 -23.1000 27.3947 8.1737 -5.8555 8.9072 0.0252 -1570.2015 -470.1533 -144.2660 -29.3534 -26.7162 4.6100 45.6946 -12.8369 44.9529 -392.9404 -344.3496 -119.1699 27.1377 8.6968 -0.6754 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.0831 AuxInfo=1/0/N:10,11,8,6,7,9,5,4,3,1,2/CRV:3.3,4.3,5.3,6.3,8.2,9.2/rA:20OON2N2NC3C3C3C3CCHHHHHHHHH/rB:;;;;s1;s3s5s6;s4s6;s2s3s4;s1;s2;s8;s5;s5;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.500135 0.000000 3.665611 2.360662 0.000000 3.768166 2.307062 2.441581 0.000000 2.723150 4.720663 2.360433 4.180778 0.000000 1.407477 4.097192 2.433192 2.439051 2.434108 0.000000 2.399892 3.589440 1.363118 2.807285 1.373513 1.435965 0.000000 2.522958 3.550281 2.775099 1.374288 3.686184 1.403520 2.423714 0.000000 4.114505 1.385646 1.366098 1.357778 3.586636 2.711952 2.324029 2.305909 0.000000 1.466635 6.374359 4.877519 4.305204 4.189777 2.446884 3.738476 2.931050 5.022203 0.000000 6.298133 1.474118 2.696321 3.651682 4.867703 4.960864 4.059306 4.741555 2.435650 7.372931 0.000000 2.845345 4.397949 3.868849 2.092991 4.609207 2.187398 3.438541 1.094790 3.283608 2.669951 5.696105 0.000000 2.342571 5.616232 3.278870 4.766706 1.017139 2.616766 2.071941 4.004370 4.393539 3.747100 5.861551 4.766089 0.000000 3.739893 4.823478 2.552317 4.756660 1.016838 3.352713 2.069397 4.490994 3.906846 5.206528 4.656543 5.481091 1.773895 0.000000 2.053100 7.373214 5.701793 5.372754 4.607444 3.329649 4.452924 4.002522 6.001521 1.099668 8.289930 3.764331 3.946240 5.599021 0.000000 2.130742 6.368937 5.104238 4.224723 4.701029 2.762354 4.099075 2.914247 5.075800 1.107063 7.454447 2.458462 4.359828 5.698441 1.806730 0.000000 2.130477 6.361759 5.099117 4.218554 4.699167 2.758726 4.095320 2.909313 5.069472 1.107168 7.447563 2.455449 4.360255 5.696810 1.806345 1.809834 0.000000 6.242802 2.133650 2.668865 4.008314 4.590187 4.981137 3.951547 4.946784 2.746254 7.397024 1.103837 5.943965 5.584989 4.279952 8.255853 7.423971 7.633069 0.000000 6.244337 2.133520 2.671767 4.009635 4.593091 4.982942 3.954003 4.948426 2.747859 7.397551 1.103867 5.945793 5.588098 4.283955 8.255457 7.640239 7.417795 1.795195 0.000000 7.313921 2.044144 3.769840 4.351147 5.967707 5.947565 5.131261 5.569867 3.303541 8.318809 1.100014 6.441837 6.960625 5.737932 9.272617 8.345602 8.338638 1.816382 1.816274 0.000000 2.4114653 0.6909492 0.5408299 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 125 125 125 125 125 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3570 NPrTT= 18403 LenC2= 3367 LenP2D= 11913. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.83D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 125 125 125 125 125 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -547.864307196400 -547.890851301772 -0.026544105372 -548.009946084016 -0.119094782244 -548.012605449352 -0.002659365336 -548.022757324318 -0.010151874966 -548.024354027580 -0.001596703262 -548.024414883896 -0.000060856316 -548.024419772010 -0.000004888114 -548.024421095952 -0.000001323942 -548.024467480719 -0.000046384767 -548.024467608810 -0.000000128091 -548.024467596591 0.000000012219 -548.024467650935 -0.000000054345 -548.024467654690 -0.000000003755 -548.024467654816 -0.000000000126 -548.024467654845 -0.000000000029 -548.024467654859 -0.000000000014 -548.024467655 17 5.458713067891e+02 -2.509988094594e+03 8.017342328413e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227454. IVT= 69278 IEndB= 69278 NGot= 402653184 MDV= 368499011 LenX= 368499011 LenY= 368482186 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.01062012e+00 -1.47105905e+00 6.08912137e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.009073095 -0.006207672 -0.009712009 0.007707937 0.003202521 0.000085476 0.000388043 0.007998922 0.000385833 0.009605992 -0.003521050 0.003208324 -0.000147065 0.006029682 -0.008732899 0.013267993 -0.005594865 -0.003521286 0.009830309 0.004657907 0.004932643 0.004565709 -0.002312781 0.000414014 -0.028328063 0.005315108 -0.005347437 -0.011040141 -0.001868990 -0.008247712 0.006451293 0.008201632 -0.000980767 -0.000309132 -0.002176381 -0.000416402 -0.008807261 0.001657077 -0.000662079 0.008016317 -0.003965126 0.003454329 -0.007080547 0.001751303 0.006967175 -0.000824084 0.007387769 0.005050500 -0.000236674 -0.003740482 0.009118518 0.000843091 -0.006064963 -0.001869136 -0.000000929 -0.004746453 0.004093745 0.005170308 -0.006003156 0.001779170 0.028328063 0.006747442 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -548.036287389196 -548.036353735393 -0.000066346197 -548.036351944404 0.000001790989 -548.036354437101 -0.000002492696 -548.036327912579 0.000026524522 -548.036327774719 0.000000137860 -548.036328044619 -0.000000269899 -548.036328070097 -0.000000025479 -548.036328084040 -0.000000013943 -548.036328084230 -0.000000000190 -548.036328084254 -0.000000000024 -548.036328084246 0.000000000008 -548.036328084 12 5.456171443515e+02 -2.501783663254e+03 7.978446785352e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227454. IVT= 69278 IEndB= 69278 NGot= 402653184 MDV= 368499011 LenX= 368499011 LenY= 368482186 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.807870 -18.784840 -14.022158 -13.998084 -13.988298 -10.005082 -9.993095 -9.967103 -9.961956 -9.941494 -9.935182 -0.982564 -0.976156 -0.897960 -0.850993 -0.795906 -0.712093 -0.661820 -0.626734 -0.597283 -0.565344 -0.511041 -0.497317 -0.475112 -0.450679 -0.438154 -0.426594 -0.409381 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13231 0.85942 0.94114 0.90172 0.96997 1.13691 1.32600 0.18835 0.35889 0.48747 1.13236 0.85933 0.95239 0.88070 0.98662 1.14578 1.29334 0.17590 0.32617 0.46841 1.15962 0.83048 0.87505 0.72064 0.99333 1.04812 0.92818 0.07622 0.13984 0.33177 1.15975 0.83033 0.88841 0.73898 0.93571 1.10051 0.89311 -0.05200 0.21009 0.29845 1.15905 0.83135 0.81888 0.73986 1.00235 0.95827 1.19688 0.19213 0.19291 0.53460 1.17430 0.81417 0.76391 0.28646 0.75384 0.94240 0.88268 -0.03816 -0.02869 0.23350 1.17438 0.81414 0.77674 0.24397 0.89508 0.87337 0.79057 0.05293 0.05418 0.18721 1.17435 0.81423 0.75918 0.47788 0.87954 0.94269 0.78402 0.11170 0.16740 0.25660 1.17437 0.81437 0.78272 0.26891 0.81520 0.88748 0.82155 -0.00437 0.25373 0.19939 1.17436 0.81431 0.74853 0.68939 0.84368 0.81904 0.96925 0.14940 0.12631 0.18895 1.17437 0.81430 0.75237 0.66584 0.85424 0.80017 0.97358 0.16136 0.10559 0.20380 0.51580 0.23398 0.48556 0.16781 0.48822 0.18424 0.51313 0.24354 0.51105 0.26098 0.51101 0.26103 0.51095 0.25926 0.51097 0.25931 0.51391 0.25646 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N N C C C C C C H H H H H H H H H -0.302162 -0.220995 -0.103236 -0.003338 -0.626282 0.215572 0.137428 -0.367581 -0.013354 -0.523195 -0.505628 0.250220 0.346622 0.327539 0.243321 0.227972 0.227959 0.229782 0.229721 0.229632 0.00000 -1.42377213e+00 -1.23705871e+00 -3.29102063e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6189 -3.1443 -0.0836 4.7948 -49.7327 -61.2810 -66.3610 -10.0291 -0.5195 0.2914 9.3922 -2.1561 -7.2361 -10.0291 -0.5195 0.2914 -6.8675 -43.7362 -0.2816 -24.7050 -4.8865 -0.0243 4.2377 0.3991 -1.5372 -1.0367 -1565.5288 -507.1432 -78.6512 -49.9399 2.9233 29.3565 -5.5941 8.8143 -10.2799 -404.7229 -335.9533 -119.0589 -2.0025 3.3926 4.0280 0 -548.0363281 5.735E-9 5.259E-5 6.9828684,-1.6029787,-5.3798897,-7.4563961,-0.3862656,0.2166435 C01 [X(C6H9N3O2)] -1.4237721 -1.2370587 -0.0329102 @ 0.000143081 0.000027947 -0.000026135 -0.000073035 0.000053847 -0.000032866 -0.000054174 0.000007758 0.000028658 0.000001980 0.000017123 -0.000010844 -0.000067822 0.000087194 -0.000025105 -0.000224851 -0.000089406 0.000009612 0.000040043 -0.000006540 -0.000047131 0.000074632 -0.000057455 -0.000022693 0.000095576 -0.000033590 0.000023024 0.000078639 -0.000022961 0.000128508 -0.000003274 -0.000014818 0.000028359 -0.000000322 0.000015751 0.000021403 0.000037253 -0.000022509 0.000024011 -0.000001674 0.000028456 0.000025994 -0.000024242 0.000023526 -0.000047176 -0.000016085 0.000006867 -0.000032552 -0.000007300 -0.000016194 -0.000027776 0.000003387 0.000000800 -0.000011641 0.000001372 -0.000002129 -0.000002868 -0.000003182 -0.000003666 -0.000002783 146.0831 AuxInfo=1/0/N:10,11,8,6,7,9,5,4,3,1,2/CRV:3.3,4.3,5.3,6.3,8.2,9.2/rA:20OON2N2NC3C3C3C3CCHHHHHHHHH/rB:;;;;s1;s3s5s6;s4s6;s2s3s4;s1;s2;s8;s5;s5;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000250370 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H9N3O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 146.0831 0 1 AuxInfo=1/0/N:10,11,8,6,7,9,5,4,3,1,2/CRV:3.3,4.3,5.3,6.3,8.2,9.2/rA:20OON2N2NC3C3C3C3CCHHHHHHHHH/rB:;;;;s1;s3s5s6;s4s6;s2s3s4;s1;s2;s8;s5;s5;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19622.inp" -scrdir="/scratch/" chk=000250370-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 000250370 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 14 14 12 12 12 12 12 12 1 1 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 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000252 0.000059 0.012915 0.003084 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.990711e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 610.2854800712 128 300 128 41 41 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.0831 AuxInfo=1/0/N:10,11,8,6,7,9,5,4,3,1,2/CRV:3.3,4.3,5.3,6.3,8.2,9.2/rA:20OON2N2NC3C3C3C3CCHHHHHHHHH/rB:;;;;s1;s3s5s6;s4s6;s2s3s4;s1;s2;s8;s5;s5;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.500135 0.000000 3.665612 2.360662 0.000000 3.768167 2.307062 2.441582 0.000000 2.723150 4.720663 2.360433 4.180778 0.000000 1.407477 4.097192 2.433192 2.439051 2.434108 0.000000 2.399892 3.589440 1.363118 2.807286 1.373512 1.435965 0.000000 2.522958 3.550280 2.775099 1.374288 3.686183 1.403519 2.423714 0.000000 4.114506 1.385646 1.366099 1.357779 3.586636 2.711953 2.324029 2.305910 0.000000 1.466635 6.374359 4.877519 4.305205 4.189776 2.446884 3.738476 2.931050 5.022204 0.000000 6.298133 1.474119 2.696320 3.651682 4.867703 4.960864 4.059306 4.741555 2.435649 7.372931 0.000000 2.845345 4.397948 3.868849 2.092991 4.609207 2.187398 3.438541 1.094791 3.283608 2.669952 5.696105 0.000000 2.342571 5.616232 3.278870 4.766707 1.017139 2.616766 2.071941 4.004370 4.393540 3.747100 5.861551 4.766090 0.000000 3.739893 4.823478 2.552317 4.756661 1.016838 3.352713 2.069398 4.490994 3.906847 5.206528 4.656543 5.481091 1.773895 0.000000 2.053100 7.373213 5.701793 5.372755 4.607444 3.329649 4.452924 4.002521 6.001521 1.099667 8.289930 3.764332 3.946240 5.599021 0.000000 2.130742 6.368937 5.104239 4.224723 4.701029 2.762354 4.099075 2.914247 5.075800 1.107063 7.454447 2.458463 4.359829 5.698442 1.806730 0.000000 2.130477 6.361758 5.099117 4.218554 4.699167 2.758726 4.095319 2.909313 5.069472 1.107168 7.447562 2.455450 4.360254 5.696810 1.806345 1.809835 0.000000 6.242803 2.133650 2.668864 4.008315 4.590188 4.981137 3.951548 4.946784 2.746254 7.397025 1.103836 5.943965 5.584989 4.279952 8.255853 7.423971 7.633068 0.000000 6.244338 2.133521 2.671767 4.009635 4.593091 4.982942 3.954003 4.948426 2.747859 7.397552 1.103868 5.945793 5.588098 4.283956 8.255457 7.640239 7.417794 1.795195 0.000000 7.313920 2.044144 3.769839 4.351147 5.967707 5.947564 5.131261 5.569867 3.303540 8.318809 1.100014 6.441837 6.960625 5.737933 9.272617 8.345602 8.338637 1.816381 1.816274 0.000000 C6H9N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.0831 AuxInfo=1/0/N:10,11,8,6,7,9,5,4,3,1,2/CRV:3.3,4.3,5.3,6.3,8.2,9.2/rA:20OON2N2NC3C3C3C3CCHHHHHHHHH/rB:;;;;s1;s3s5s6;s4s6;s2s3s4;s1;s2;s8;s5;s5;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 2.4114650 0.6909491 0.5408299 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= 3570 NPrTT= 18403 LenC2= 3367 LenP2D= 11913. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.83D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 125 125 125 125 125 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -547.883812848718 -547.908125498646 -0.024312649927 -548.019745925729 -0.111620427083 -548.020849336706 -0.001103410977 -548.034454266259 -0.013604929554 -548.036235235818 -0.001780969558 -548.036344726419 -0.000109490601 -548.036349382674 -0.000004656255 -548.036350583824 -0.000001201150 -548.036328156815 0.000022427009 -548.036328178185 -0.000000021370 -548.036328247142 -0.000000068957 -548.036328277777 -0.000000030635 -548.036328283416 -0.000000005638 -548.036328283869 -0.000000000453 -548.036328283890 -0.000000000022 -548.036328283895 -0.000000000005 -548.036328284 17 5.456171485330e+02 -2.501783611800e+03 7.978446549114e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227666. IVT= 69490 IEndB= 69490 NGot= 402653184 MDV= 368498799 LenX= 368498799 LenY= 368481974 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= 8256 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652852 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35164219. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 5.66D-15 1.59D-09 XBig12= 2.51D+02 1.05D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.66D-15 1.59D-09 XBig12= 9.72D+01 2.16D+00. 60 vectors produced by pass 2 Test12= 5.66D-15 1.59D-09 XBig12= 5.92D-01 9.24D-02. 60 vectors produced by pass 3 Test12= 5.66D-15 1.59D-09 XBig12= 3.42D-04 2.54D-03. 42 vectors produced by pass 4 Test12= 5.66D-15 1.59D-09 XBig12= 5.38D-08 3.67D-05. 8 vectors produced by pass 5 Test12= 5.66D-15 1.59D-09 XBig12= 5.83D-12 2.82D-07. 2 vectors produced by pass 6 Test12= 5.66D-15 1.59D-09 XBig12= 6.52D-16 2.99D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 292 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 138.548 2.445 101.105 -0.018 0.018 48.657 239.463 29.549 227.808 -0.044 0.061 72.264 (Enter /mnt/data/applications/G09/g09/l716.exe) PT506.900S 2018-02-10T14:56:52.000+01:00 -18.80788 -18.78484 -14.02216 -13.99808 -13.98830 -10.00508 -9.99309 -9.96710 -9.96196 -9.94149 -9.93518 -0.98257 -0.97616 -0.89796 -0.85099 -0.79590 -0.71209 -0.66182 -0.62674 -0.59728 -0.56534 -0.51104 -0.49732 -0.47511 -0.45068 -0.43815 -0.42660 -0.40938 -0.39670 -0.38412 -0.37600 -0.36279 -0.32390 -0.31306 -0.30175 -0.28260 -0.25821 -0.25580 -0.22488 -0.19324 -0.17989 -0.05029 -0.02456 0.02238 0.06118 0.07610 0.08341 0.09620 0.10720 0.11619 0.11906 0.15420 0.15650 0.15932 0.17567 0.18679 0.19640 0.20135 0.21984 0.22181 0.23724 0.24704 0.26117 0.27370 0.27810 0.28142 0.30348 0.30771 0.32469 0.33205 0.34387 0.35446 0.37028 0.37655 0.39605 0.40594 0.42479 0.43020 0.45535 0.49163 0.50843 0.51839 0.56082 0.58473 0.59077 0.64605 0.66319 0.67957 0.69393 0.73002 0.74865 0.76846 0.78617 0.80358 0.81542 0.83753 0.85820 0.87283 0.89753 0.92814 0.95858 1.03485 1.04010 1.05167 1.06662 1.06818 1.09078 1.09594 1.14118 1.17136 1.26878 1.28007 1.37822 1.41343 1.50574 1.72445 1.77567 22.30946 22.44243 22.50289 22.52746 22.57512 22.66158 31.46128 31.52696 31.55810 41.52561 41.55256 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N N C C C C C C H H H H H H H H H -0.302126 -0.220997 -0.103125 -0.003254 -0.626257 0.215645 0.137296 -0.367696 -0.013425 -0.523281 -0.505634 0.250233 0.346618 0.327530 0.243330 0.228002 0.227993 0.229786 0.229723 0.229639 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N N N C C C C C C -0.302126 -0.220997 -0.103125 -0.003254 0.047891 0.215645 0.137296 -0.117463 -0.013425 0.176044 0.183514 0.00000 1.36936853e+00 1.29747283e+00 -5.37075688e-04 1.38548435e+02 2.44462217e+00 1.01105074e+02 -1.83505683e-02 1.84324481e-02 4.86567436e+01 -7.1296 -6.0995 -0.0011 0.0003 0.0006 7.1114 59.7978 106.1066 136.6203 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 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