Gaussian 09 GINC-KIMIK2077 CBGUSER 000099817 EM64L-G09RevD.01 27-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 146.0831 0 1 AuxInfo=1/0/N:7,6,11,10,8,9,5,4,3,2,1/CRV:3.2,4.3,5.3,6.3,7.1,10.1/rA:20OO1NNN1CCC3C3C3C2HHHHHHHHH/rB:;;s3;;s1;s6;;s1s2s8;s3s8;s5s8;s6;s6;s7;s7;s7;s10;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15687.inp" -scrdir="/scratch/" chk=000099817.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000099817 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 1 1 2 3 3 3 4 4 5 6 6 6 7 7 7 8 8 8 10 6 9 9 4 10 18 19 20 11 7 12 13 14 15 16 9 10 11 17 1.4317 1.3621 1.223 1.3778 1.3612 1.0128 1.019 1.0193 1.1605 1.5138 1.0956 1.0958 1.0936 1.095 1.095 1.4921 1.343 1.4262 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 10 3 3 19 1 1 1 7 7 12 6 6 6 14 14 15 9 9 10 1 1 2 3 3 8 1 3 3 3 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 9 10 18 18 19 20 20 7 12 13 12 13 13 14 15 16 15 16 16 10 11 11 2 8 8 8 17 17 115.6668 119.4459 119.883 120.1032 108.5006 108.5578 105.9605 109.0072 109.4553 109.4488 109.7569 109.7531 109.4051 110.9605 110.6031 110.5956 108.8507 108.8542 106.8628 117.2736 121.4551 121.2713 125.8297 109.5713 124.599 129.2397 111.3706 119.3894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A29 A30 5 5 11 11 8 8 7 7 -1 -2 179.9558 estimate D2E/DX2|estimate D2E/DX2 179.9535 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 9 9 9 6 6 10 10 18 18 4 4 18 18 1 1 1 12 12 12 13 13 13 10 10 11 11 9 9 11 11 1 1 1 1 1 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 6 6 6 9 9 4 4 4 4 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 7 12 13 2 8 19 20 19 20 8 17 8 17 14 15 16 14 15 16 14 15 16 1 2 1 2 3 17 3 17 179.9992 -59.9444 59.9512 -0.0038 -179.9248 -147.7159 97.5632 40.9142 -73.8066 -175.8627 4.359 -4.5122 175.7095 -179.9949 -59.0874 59.0984 60.135 -178.9575 -60.7717 -60.135 60.7725 178.9583 179.9048 -0.0174 -0.0747 -179.9969 -179.9601 -0.197 0.0195 179.7825 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 89 120 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= 3296 LenP2D= 11448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.44D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00484 0.00584 0.00870 0.01271 0.01530 0.01835 0.02159 0.02197 0.02532 0.02807 0.03586 0.05348 0.05472 0.05698 0.05812 0.06158 0.07134 0.09157 0.11087 0.13562 0.15697 0.15885 0.15995 0.16000 0.16013 0.16188 0.16594 0.20775 0.21494 0.22252 0.22620 0.24978 0.25069 0.25602 0.25822 0.30829 0.31867 0.33906 0.34163 0.34245 0.34363 0.34438 0.35233 0.36396 0.41824 0.44468 0.45097 0.47840 0.50518 0.51611 0.53368 0.55016 0.89298 1.22567 RFO step: Lambda=-1.48844575D-07. 1 2 0.00051766 0.00000027 0.00000128 0.00000126 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 A29 A30 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 2.82440 2.63590 2.38097 2.65563 2.57960 1.94529 1.93302 1.93316 2.26744 2.88168 2.08866 2.08866 2.08894 2.08489 2.08489 2.79259 2.63253 2.70070 2.06799 2.02224 2.10046 2.10247 2.08025 2.00057 2.00100 2.02551 1.86046 1.89033 1.89031 1.96651 1.96657 1.88692 1.91573 1.93575 1.93564 1.89294 1.89297 1.88968 2.05671 2.13241 2.09407 2.15696 1.94035 2.18588 2.17539 2.02113 2.08667 3.20804 3.14206 -3.14068 -1.02036 1.02212 0.00040 -3.14146 -1.94037 1.93613 1.20405 -1.20264 -3.14066 0.00095 -0.00185 3.13975 3.14155 -1.05022 1.05017 1.07040 -3.12137 -1.02098 -1.07047 1.02094 3.12134 -3.14115 0.00017 -0.00005 3.14127 3.14150 -0.00011 0.00039 -3.14122 -0.00011 0.00001 0.00008 0.00005 -0.00005 -0.00004 -0.00004 -0.00008 -0.00017 -0.00003 -0.00001 -0.00001 0.00000 -0.00003 -0.00003 -0.00005 0.00002 -0.00004 -0.00004 -0.00002 0.00002 -0.00001 0.00000 -0.00002 -0.00006 0.00004 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00002 -0.00001 0.00004 -0.00003 -0.00004 0.00004 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00005 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00003 0.00001 0.00001 0.00001 0.00002 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00005 0.00007 0.00021 -0.00008 -0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00012 0.00007 -0.00005 -0.00003 -0.00006 -0.00012 0.00001 0.00009 -0.00035 -0.00034 -0.00012 -0.00002 -0.00002 -0.00001 0.00005 0.00005 -0.00006 -0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00006 -0.00002 0.00007 -0.00006 -0.00004 0.00005 -0.00001 -0.00010 0.00011 -0.00001 0.00025 -0.00046 -0.00001 0.00003 -0.00005 -0.00014 -0.00002 -0.00218 -0.00119 -0.00152 -0.00053 0.00121 0.00116 0.00056 0.00052 0.00000 -0.00004 0.00003 0.00000 -0.00003 0.00004 0.00000 -0.00003 0.00004 -0.00007 0.00005 -0.00002 0.00011 0.00012 0.00017 0.00007 0.00011 -0.00034 -0.00003 0.00003 0.00005 -0.00002 -0.00005 -0.00001 -0.00007 -0.00010 -0.00005 0.00001 0.00001 0.00002 -0.00003 -0.00003 0.00000 -0.00001 -0.00003 -0.00005 0.00007 0.00010 -0.00006 -0.00003 -0.00004 -0.00032 0.00000 0.00017 0.00017 0.00017 -0.00017 -0.00019 -0.00012 0.00009 -0.00009 -0.00009 0.00002 0.00003 0.00004 -0.00005 0.00005 -0.00001 -0.00014 0.00011 0.00003 0.00008 -0.00002 -0.00006 -0.00013 0.00001 0.00014 0.00012 0.00017 -0.00015 -0.00018 0.00093 0.00136 -0.00044 -0.00001 -0.00065 -0.00055 0.00070 0.00080 0.00001 0.00005 -0.00002 -0.00020 -0.00017 -0.00023 0.00023 0.00026 0.00020 0.00002 -0.00001 0.00020 0.00018 0.00005 -0.00005 -0.00013 -0.00023 -0.00037 0.00002 0.00010 0.00026 -0.00010 -0.00008 -0.00003 -0.00008 -0.00009 -0.00006 0.00000 0.00000 0.00000 -0.00005 -0.00005 -0.00012 0.00006 -0.00008 -0.00008 0.00000 -0.00002 -0.00005 0.00006 -0.00038 -0.00066 -0.00012 0.00015 0.00015 0.00017 -0.00012 -0.00013 -0.00018 0.00007 -0.00009 -0.00009 0.00001 0.00001 0.00010 -0.00006 0.00013 -0.00007 -0.00019 0.00016 0.00002 -0.00002 0.00009 -0.00007 0.00013 -0.00045 0.00013 0.00015 0.00012 -0.00029 -0.00019 -0.00125 0.00017 -0.00197 -0.00055 0.00056 0.00061 0.00127 0.00132 0.00001 0.00001 0.00001 -0.00020 -0.00020 -0.00020 0.00023 0.00023 0.00024 -0.00005 0.00005 0.00019 0.00029 0.00017 0.00012 -0.00006 -0.00012 2.82403 2.63592 2.38107 2.65589 2.57949 1.94521 1.93299 1.93308 2.26735 2.88163 2.08866 2.08866 2.08894 2.08484 2.08483 2.79247 2.63259 2.70062 2.06791 2.02225 2.10044 2.10243 2.08031 2.00019 2.00034 2.02539 1.86060 1.89048 1.89048 1.96639 1.96644 1.88674 1.91580 1.93566 1.93555 1.89295 1.89298 1.88978 2.05665 2.13254 2.09400 2.15677 1.94051 2.18590 2.17538 2.02121 2.08660 3.20817 3.14160 -3.14055 -1.02020 1.02224 0.00010 3.14153 -1.94162 1.93630 1.20208 -1.20318 -3.14010 0.00156 -0.00059 3.14107 3.14156 -1.05021 1.05019 1.07020 -3.12158 -1.02117 -1.07023 1.02117 3.12157 -3.14120 0.00022 0.00014 3.14156 -3.14151 0.00001 0.00032 -3.14134 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000173 0.000035 0.002588 0.000518 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.806720e-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 1 2 3 3 3 4 4 5 6 6 6 7 7 7 8 8 8 10 6 9 9 4 10 18 19 20 11 7 12 13 14 15 16 9 10 11 17 1.4946 1.3949 1.26 1.4053 1.3651 1.0294 1.0229 1.023 1.1999 1.5249 1.1053 1.1053 1.1054 1.1033 1.1033 1.4778 1.3931 1.4291 1.0943 -DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0002|-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 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 6 4 4 10 3 3 19 1 1 1 7 7 12 6 6 6 14 14 15 9 9 10 1 1 2 3 3 8 1 3 3 3 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 9 10 18 18 19 20 20 7 12 13 12 13 13 14 15 16 15 16 16 10 11 11 2 8 8 8 17 17 115.8659 120.3475 120.4629 119.1895 114.6242 114.6487 116.0529 106.5963 108.308 108.3069 112.6727 112.6764 108.1123 109.7635 110.9103 110.9039 108.4575 108.4593 108.2709 117.8409 122.1779 119.9813 123.5844 111.1738 125.2417 124.6408 115.8019 119.5573 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A29 5 11 8 7 -1 183.8071 -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 9 9 9 6 6 10 10 18 18 4 4 18 18 1 1 1 12 12 12 13 13 13 10 10 11 11 9 9 11 1 1 1 1 1 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 6 6 6 9 9 4 4 4 4 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 7 12 13 2 8 19 20 19 20 8 17 8 17 14 15 16 14 15 16 14 15 16 1 2 1 2 3 17 3 -179.9476 -58.4621 58.5631 0.0227 180.0074 -111.1751 110.9321 68.9867 -68.9061 -179.9464 0.0544 -0.1062 179.8947 179.9977 -60.1733 60.1705 61.3294 -178.8416 -58.4978 -61.3332 58.4958 178.8396 -179.9746 0.0098 -0.0029 179.9815 -180.0054 -0.0063 0.0222 -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:7,6,11,10,8,9,5,4,3,2,1/CRV:3.2,4.3,5.3,6.3,7.1,10.1/rA:20OO1NNN1CCC3C3C3C2HHHHHHHHH/rB:;;s3;;s1;s6;;s1s2s8;s3s8;s5s8;s6;s6;s7;s7;s7;s10;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.302441 0.000000 4.773696 4.160155 0.000000 5.928929 4.884959 1.377830 0.000000 3.424414 4.778014 3.731257 5.096480 0.000000 1.431700 2.714620 6.063664 7.121191 4.783736 0.000000 2.398540 4.203489 7.158858 8.327218 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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 0.85932 0.94876 0.87903 0.99314 1.19906 1.26529 0.12494 0.37576 0.45780 1.13246 0.85923 0.97200 0.83978 1.29822 1.06361 1.04517 0.44538 0.20467 0.38248 1.15903 0.83131 0.82624 0.66493 0.93237 0.97313 1.22348 0.10058 0.16767 0.46930 1.15945 0.83090 0.85980 0.79720 0.88680 1.14136 1.01233 0.14384 0.44022 0.21149 1.16033 0.82970 0.94384 0.73837 0.80855 1.08739 0.85253 0.20588 0.15793 0.22808 1.17432 0.81424 0.74946 0.57421 0.73899 0.89748 0.98525 0.01067 0.09387 0.19583 1.17418 0.81434 0.72686 0.67354 0.89379 0.90361 0.94090 0.15390 0.16558 0.23437 1.17410 0.81411 0.73711 0.38517 0.91354 0.85515 0.93342 -0.05921 -0.10184 0.25975 1.17450 0.81393 0.80353 0.17922 0.86326 0.87345 0.75840 0.07721 0.09152 0.16552 1.17442 0.81398 0.77202 0.46016 0.87716 0.98403 0.73204 -0.00388 0.16451 0.17603 1.17454 0.81358 0.78083 0.31291 0.80050 0.96152 0.80350 0.24831 0.14527 0.20459 0.51798 0.25823 0.51783 0.25752 0.51200 0.27576 0.51217 0.25500 0.51222 0.25563 0.50676 0.19224 0.49773 0.16790 0.50751 0.19968 0.50832 0.19984 -3.7966 0.8940 -0.9326 4.0104 -28.6217 -83.6982 -63.0334 4.6815 3.6363 -1.2182 29.8294 -25.2471 -4.5823 4.6815 3.6363 -1.2182 -100.5220 17.2292 -0.4728 1.5179 -12.4181 -13.2772 -5.3819 0.9626 -1.1013 4.9590 -1677.2770 -791.9015 -76.3102 96.3257 46.0880 1.7678 -1.2900 3.1852 -0.5905 -530.4438 -393.6485 -114.0304 -21.4148 5.2766 -0.7426 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:7,6,11,10,8,9,5,4,3,2,1/CRV:3.2,4.3,5.3,6.3,7.1,10.1/rA:20OO1NNN1CCC3C3C3C2HHHHHHHHH/rB:;;s3;;s1;s6;;s1s2s8;s3s8;s5s8;s6;s6;s7;s7;s7;s10;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.340396 0.000000 4.812453 4.226593 0.000000 6.045970 5.050356 1.405300 0.000000 3.558198 4.876160 3.614538 4.985439 0.000000 1.494607 2.759708 6.158921 7.301642 4.995085 0.000000 2.420995 4.249167 7.218610 8.466862 5.302976 1.524922 0.000000 2.370340 2.433122 2.442527 3.712631 2.627584 3.751529 4.778029 0.000000 1.394858 1.259957 3.752164 4.853428 3.663490 2.449185 3.718120 1.477774 0.000000 3.652671 2.862584 1.365064 2.403478 3.508452 4.902744 6.072714 1.393072 2.459129 0.000000 2.744199 3.715935 2.885470 4.290186 1.199876 4.237658 4.856163 1.429148 2.544744 2.443950 0.000000 2.119742 2.698831 6.365090 7.415911 5.551590 1.105271 2.201450 4.066193 2.702359 5.072168 4.718856 0.000000 2.119729 2.700461 6.365760 7.417153 5.550954 1.105272 2.201496 4.066537 2.703075 5.072990 4.718694 1.789640 0.000000 3.394472 4.892045 8.204709 9.408279 6.408394 2.165023 1.105420 5.764013 4.580639 7.004952 5.939508 2.551229 2.551308 0.000000 2.673406 4.671348 7.258932 8.548083 5.063727 2.177964 1.103277 4.871181 3.995767 6.200187 4.759319 3.114768 2.549867 1.792042 0.000000 2.673287 4.670256 7.258182 8.546836 5.064315 2.177884 1.103276 4.870739 3.995131 6.199350 4.759347 2.549727 3.114742 1.792061 1.788199 0.000000 4.013108 2.529551 2.088392 2.561527 4.556340 5.026803 6.363172 2.154589 2.646933 1.094333 3.435453 5.053785 5.055061 7.188104 6.592255 6.591109 0.000000 4.955376 4.838503 1.029401 2.121638 2.970547 6.397409 7.279958 2.670455 4.126981 2.072123 2.560372 6.696531 6.697299 8.323444 7.228821 7.227956 3.006785 0.000000 6.633157 5.653710 2.054051 1.022912 5.427253 7.889632 9.038375 4.320097 5.463391 3.065982 4.814658 8.098454 7.905786 9.982248 9.020894 9.189911 3.205350 2.568802 0.000000 6.631356 5.651559 2.054379 1.022983 5.427155 7.887546 9.036111 4.318924 5.461599 3.064868 4.813982 7.902277 8.097800 9.979846 9.189090 9.017229 3.203653 2.568744 1.735517 0.000000 2.1554385 0.5264959 0.4265262 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 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= 3286 LenP2D= 11356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.53D-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 -547.761532353596 -547.692669699302 0.068862654293 -547.907901325259 -0.215231625956 -547.943818017668 -0.035916692409 -547.983821659978 -0.040003642309 -547.987279780438 -0.003458120461 -547.987644032051 -0.000364251612 -547.987685261620 -0.000041229569 -547.987689740604 -0.000004478984 -547.987691551339 -0.000001810735 -547.987712007265 -0.000020455926 -547.987712057130 -0.000000049865 -547.987712061981 -0.000000004851 -547.987712083638 -0.000000021657 -547.987712089693 -0.000000006055 -547.987712089820 -0.000000000127 -547.987712089845 -0.000000000025 -547.987712089851 -0.000000000005 -547.987712090 18 5.462623657063e+02 -2.437317323175e+03 7.650719255794e+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. -1.49370695e+00 3.51721081e-01 -3.66924307e-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 -0.001275760 -0.021253573 -0.000131897 0.003674769 0.049768427 -0.000066160 0.035753554 -0.017639741 0.003736844 -0.027958220 0.007807482 -0.006572532 0.003619711 -0.084549032 -0.000459927 0.028230244 0.010049263 0.000059274 -0.003236362 -0.008918698 -0.000033344 0.035187517 -0.018492287 -0.001368627 -0.029285515 -0.044524761 0.000400322 -0.040559156 0.027505928 0.003514152 -0.001448585 0.080057304 0.000185930 -0.001321200 0.007364639 -0.003503889 -0.001304154 0.007260198 0.003476344 0.005324984 0.003918812 -0.000008710 0.000975766 -0.002914788 0.005633818 0.000943748 -0.002885284 -0.005674291 0.003643011 0.006279737 0.001134832 0.001519741 -0.013668662 -0.000302335 -0.007709931 0.004713360 0.014645491 -0.004774163 0.010121675 -0.014665296 0.084549032 0.021591326 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -548.006316842164 -548.006360446365 -0.000043604201 -548.006360636967 -0.000000190602 -548.006360716068 -0.000000079101 -548.006360996384 -0.000000280316 -548.006361006536 -0.000000010152 -548.006361006938 -0.000000000402 -548.006361007280 -0.000000000342 -548.006361007292 -0.000000000012 -548.006361007297 -0.000000000005 -548.006361007 10 5.454217047368e+02 -2.418921784369e+03 7.565256629333e+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. (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 -18.798867 -18.750371 -14.090774 -14.050329 -14.008822 -10.027385 -9.981311 -9.951928 -9.946724 -9.943975 -9.890041 -0.999583 -0.949899 -0.921680 -0.832064 -0.793847 -0.724687 -0.691348 -0.611862 -0.580086 -0.538505 -0.527093 -0.504097 -0.502659 -0.446925 -0.430607 -0.411733 -0.386807 -0.382024 -0.351286 -0.344880 -0.342556 -0.312805 -0.304204 -0.301797 -0.298194 -0.294356 -0.248985 -0.241093 -0.224572 -0.209726 -0.081763 -0.024379 -0.016776 0.024413 0.044632 0.062593 0.094711 0.095960 0.097211 0.110858 0.113149 0.131567 0.160547 0.168515 0.172710 0.178459 0.193404 0.200020 0.207354 0.226123 0.238003 0.267475 0.275403 0.281773 0.285693 0.307892 0.315506 0.317176 0.341078 0.350233 0.359915 0.372323 0.375403 0.394932 0.416368 0.422451 0.443012 0.459720 0.465346 0.483868 0.491681 0.496730 0.515018 0.552593 0.558705 0.578911 0.627227 0.639284 0.661160 0.729508 0.748786 0.784681 0.816064 0.858193 0.860753 0.861504 0.869724 0.888026 0.911762 0.936985 0.950047 0.977408 0.994820 1.057102 1.069221 1.082071 1.084547 1.107246 1.185727 1.193253 1.228879 1.268727 1.372668 1.428144 1.662430 1.756461 22.288982 22.496211 22.542754 22.621658 22.629256 22.682351 31.366167 31.421226 31.496736 41.518726 41.560376 29.115599 29.117378 22.048013 22.050866 22.048222 15.956967 15.955401 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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 1.13242 0.85925 0.95243 0.90131 0.97209 1.17947 1.26018 0.15705 0.38742 0.46790 1.13252 0.85918 0.97358 0.85729 1.29551 1.03723 1.04599 0.45874 0.22003 0.39565 1.15909 0.83133 0.82498 0.68578 0.91183 0.97675 1.21101 0.08941 0.17418 0.45748 1.15922 0.83136 0.83087 0.74777 0.89781 1.20292 0.98070 0.18731 0.51174 0.20024 1.16043 0.82965 0.94965 0.76573 0.79910 1.05842 0.85009 0.22648 0.16442 0.24459 1.17444 0.81421 0.75097 0.60002 0.71040 0.88517 0.97766 0.02236 0.09324 0.19621 1.17422 0.81436 0.72624 0.68293 0.88784 0.89534 0.93767 0.15583 0.16077 0.23556 1.17414 0.81418 0.73713 0.40154 0.90026 0.85044 0.92988 -0.06719 -0.11958 0.27375 1.17459 0.81394 0.80319 0.21955 0.85111 0.85885 0.74735 0.06588 0.08365 0.17484 1.17451 0.81400 0.77640 0.48696 0.86623 0.97308 0.71066 0.00367 0.15598 0.17528 1.17459 0.81365 0.78390 0.34316 0.78503 0.95050 0.79167 0.25057 0.12321 0.20984 0.51300 0.25913 0.51301 0.25914 0.50743 0.28450 0.50840 0.25835 0.50840 0.25837 0.50219 0.18754 0.48803 0.16897 0.49527 0.19075 0.49523 0.19085 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 -0.269510 -0.275720 -0.321852 -0.549948 -0.048572 -0.224684 -0.670764 0.105446 0.207074 -0.136781 -0.226129 0.227874 0.227848 0.208066 0.233251 0.233230 0.310271 0.342998 0.313983 0.313921 0.00000 -1.51953536e+00 5.19186327e-01 -1.91115810e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8623 1.3196 -0.0486 4.0818 -27.6716 -83.2661 -62.7754 1.4662 0.7095 -0.2889 30.2328 -25.3618 -4.8710 1.4662 0.7095 -0.2889 -97.6418 19.0748 6.4794 1.6478 1.1554 -0.2809 -8.3461 1.6805 3.2178 0.0779 -1730.2268 -799.0221 -78.1393 21.7682 -4.3573 -26.0232 -6.8356 -15.6950 -3.9988 -535.9310 -389.2408 -116.2633 -1.4205 -6.4546 -7.9922 0 -548.006361 3.902E-9 5.904E-5 22.4773222,-18.855853,-3.6214691,1.0901036,0.5274963,-0.2148007 C01 [X(C6H9N3O2)] -1.5195354 0.5191863 -0.0191116 @ 0.000121409 0.000072887 0.000015352 0.000019619 0.000075629 0.000012578 0.000088574 -0.000054449 -0.000076436 -0.000143024 0.000088315 -0.000007773 0.000004068 0.000172812 -0.000020152 -0.000128830 -0.000100543 -0.000008255 0.000007121 0.000003876 -0.000000390 0.000093576 -0.000012540 -0.000039152 -0.000086219 -0.000118230 -0.000024480 -0.000080183 0.000007873 0.000015073 -0.000026947 -0.000135788 0.000047096 0.000012995 0.000002690 0.000013316 0.000016514 0.000001935 -0.000013905 -0.000000354 -0.000007763 -0.000000535 -0.000003460 0.000026458 -0.000013398 -0.000004191 0.000026406 0.000014015 0.000009987 -0.000038198 0.000017822 -0.000005721 0.000043423 0.000041528 0.000034208 -0.000020499 -0.000028255 0.000070857 -0.000034295 0.000055949 146.0831 AuxInfo=1/0/N:7,6,11,10,8,9,5,4,3,2,1/CRV:3.2,4.3,5.3,6.3,7.1,10.1/rA:20OO1NNN1CCC3C3C3C2HHHHHHHHH/rB:;;s3;;s1;s6;;s1s2s8;s3s8;s5s8;s6;s6;s7;s7;s7;s10;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000099817 EM64L-G09RevD.01 27-Jun-2017 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:7,6,11,10,8,9,5,4,3,2,1/CRV:3.2,4.3,5.3,6.3,7.1,10.1/rA:20OO1NNN1CCC3C3C3C2HHHHHHHHH/rB:;;s3;;s1;s6;;s1s2s8;s3s8;s5s8;s6;s6;s7;s7;s7;s10;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11080.inp" -scrdir="/scratch/" chk=000099817-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 000099817 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| 0.000172 0.000059 0.002928 0.001256 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.242103e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 568.9680374831 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:7,6,11,10,8,9,5,4,3,2,1/CRV:3.2,4.3,5.3,6.3,7.1,10.1/rA:20OO1NNN1CCC3C3C3C2HHHHHHHHH/rB:;;s3;;s1;s6;;s1s2s8;s3s8;s5s8;s6;s6;s7;s7;s7;s10;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.340397 0.000000 4.812453 4.226594 0.000000 6.045970 5.050357 1.405301 0.000000 3.558198 4.876160 3.614537 4.985439 0.000000 1.494608 2.759708 6.158921 7.301643 4.995085 0.000000 2.420995 4.249168 7.218610 8.466862 5.302976 1.524922 0.000000 2.370341 2.433122 2.442527 3.712631 2.627583 3.751530 4.778030 0.000000 1.394859 1.259958 3.752164 4.853428 3.663490 2.449185 3.718120 1.477774 0.000000 3.652672 2.862585 1.365064 2.403478 3.508452 4.902745 6.072714 1.393072 2.459129 0.000000 2.744198 3.715935 2.885469 4.290187 1.199876 4.237658 4.856163 1.429147 2.544744 2.443950 0.000000 2.119742 2.698831 6.365090 7.415910 5.551589 1.105271 2.201451 4.066193 2.702359 5.072168 4.718855 0.000000 2.119729 2.700460 6.365759 7.417153 5.550953 1.105272 2.201497 4.066537 2.703075 5.072990 4.718693 1.789640 0.000000 3.394471 4.892044 8.204708 9.408278 6.408394 2.165022 1.105419 5.764012 4.580639 7.004952 5.939508 2.551229 2.551308 0.000000 2.673406 4.671348 7.258932 8.548083 5.063727 2.177965 1.103277 4.871181 3.995767 6.200188 4.759319 3.114769 2.549868 1.792042 0.000000 2.673287 4.670256 7.258182 8.546836 5.064316 2.177884 1.103275 4.870739 3.995131 6.199351 4.759346 2.549728 3.114742 1.792060 1.788199 0.000000 4.013109 2.529552 2.088392 2.561526 4.556339 5.026803 6.363172 2.154589 2.646933 1.094333 3.435452 5.053785 5.055061 7.188103 6.592256 6.591109 0.000000 4.955377 4.838504 1.029402 2.121638 2.970547 6.397410 7.279959 2.670455 4.126982 2.072124 2.560372 6.696531 6.697299 8.323444 7.228822 7.227957 3.006785 0.000000 6.633158 5.653710 2.054051 1.022912 5.427253 7.889632 9.038375 4.320097 5.463391 3.065982 4.814658 8.098454 7.905786 9.982247 9.020894 9.189911 3.205349 2.568802 0.000000 6.631357 5.651560 2.054380 1.022983 5.427154 7.887547 9.036111 4.318924 5.461600 3.064869 4.813982 7.902277 8.097800 9.979846 9.189091 9.017230 3.203654 2.568744 1.735518 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:7,6,11,10,8,9,5,4,3,2,1/CRV:3.2,4.3,5.3,6.3,7.1,10.1/rA:20OO1NNN1CCC3C3C3C2HHHHHHHHH/rB:;;s3;;s1;s6;;s1s2s8;s3s8;s5s8;s6;s6;s7;s7;s7;s10;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;; 2.1554387 0.5264959 0.4265261 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= 3286 LenP2D= 11356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.53D-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 -547.786015909932 -547.654757367006 0.131258542926 -547.917954852356 -0.263197485350 -547.941469139963 -0.023514287607 -547.997837726578 -0.056368586615 -548.005397967450 -0.007560240872 -548.006211778411 -0.000813810961 -548.006299026758 -0.000087248347 -548.006320970161 -0.000021943403 -548.006325566972 -0.000004596811 -548.006360663744 -0.000035096772 -548.006360682617 -0.000000018873 -548.006360724014 -0.000000041397 -548.006360743753 -0.000000019739 -548.006360756863 -0.000000013111 -548.006360757254 -0.000000000390 -548.006360757350 -0.000000000096 -548.006360757371 -0.000000000021 -548.006360757360 0.000000000011 -548.006360757 19 5.454217020244e+02 -2.418921736240e+03 7.565256359753e+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=35164226. 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= 2.86D+02 1.41D+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= 1.79D+02 3.49D+00. 60 vectors produced by pass 2 Test12= 5.66D-15 1.59D-09 XBig12= 1.31D+00 1.51D-01. 60 vectors produced by pass 3 Test12= 5.66D-15 1.59D-09 XBig12= 6.91D-04 3.62D-03. 43 vectors produced by pass 4 Test12= 5.66D-15 1.59D-09 XBig12= 1.11D-07 5.85D-05. 7 vectors produced by pass 5 Test12= 5.66D-15 1.59D-09 XBig12= 7.35D-12 3.14D-07. 2 vectors produced by pass 6 Test12= 5.66D-15 1.59D-09 XBig12= 5.72D-16 2.71D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 292 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.190 5.780 101.642 -0.009 -0.006 51.864 231.002 20.427 227.154 -0.011 -0.023 77.211 (Enter /mnt/data/applications/G09/g09/l716.exe) PT467.300S 2017-06-27T21:07:57.000+02:00 -18.79887 -18.75037 -14.09077 -14.05033 -14.00882 -10.02739 -9.98131 -9.95193 -9.94673 -9.94398 -9.89004 -0.99958 -0.94990 -0.92168 -0.83206 -0.79385 -0.72469 -0.69135 -0.61186 -0.58009 -0.53850 -0.52709 -0.50410 -0.50266 -0.44692 -0.43061 -0.41173 -0.38681 -0.38202 -0.35129 -0.34488 -0.34256 -0.31281 -0.30420 -0.30180 -0.29819 -0.29436 -0.24899 -0.24109 -0.22457 -0.20973 -0.08176 -0.02438 -0.01678 0.02441 0.04463 0.06259 0.09471 0.09596 0.09721 0.11086 0.11315 0.13157 0.16055 0.16851 0.17271 0.17846 0.19340 0.20002 0.20735 0.22612 0.23800 0.26747 0.27540 0.28177 0.28569 0.30789 0.31551 0.31717 0.34108 0.35023 0.35991 0.37232 0.37540 0.39493 0.41637 0.42245 0.44301 0.45972 0.46534 0.48387 0.49168 0.49673 0.51502 0.55259 0.55870 0.57891 0.62722 0.63928 0.66116 0.72951 0.74879 0.78468 0.81606 0.85819 0.86075 0.86150 0.86972 0.88803 0.91176 0.93698 0.95005 0.97741 0.99482 1.05710 1.06922 1.08207 1.08455 1.10725 1.18573 1.19325 1.22888 1.26873 1.37266 1.42814 1.66243 1.75646 22.28898 22.49621 22.54275 22.62166 22.62926 22.68235 31.36617 31.42123 31.49674 41.51873 41.56038 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 -0.269507 -0.275717 -0.321851 -0.549946 -0.048565 -0.224684 -0.670761 0.105447 0.207068 -0.136781 -0.226142 0.227874 0.227848 0.208065 0.233249 0.233229 0.310272 0.342999 0.313985 0.313918 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 -0.269507 -0.275717 0.021147 0.077957 -0.048565 0.231038 0.003783 0.105447 0.207068 0.173491 -0.226142 0.00000 -1.51708392e+00 -5.26666282e-01 2.93552102e-03 1.45190454e+02 5.77958273e+00 1.01642280e+02 -8.91193393e-03 -6.49961699e-03 5.18640823e+01 -14.8312 -1.8667 -0.0006 0.0002 0.0005 6.0120 22.2465 66.0966 83.9394 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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