Gaussian 09 GINC-KIMIK2027 CBGUSER 000079130 EM64L-G09RevD.01 12-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 116.077 0 1 AuxInfo=1/0/N:5,6,7,8,4,9,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.2,9.1/rA:13O1N2N1C3C3C3C3C3C3HHHH/rB:;s2;s2;s4;s4;s5;s6;s1s7s8;s5;s6;s7;s8;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24777.inp" -scrdir="/scratch/" chk=000079130.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000079130 1 2 3 4 5 6 7 8 9 10 11 12 13 16 14 14 12 12 12 12 12 12 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 2 4 4 5 5 6 6 7 7 8 8 9 3 4 5 6 7 10 8 11 9 12 9 13 1.2812 1.0925 1.3797 1.3948 1.3949 1.3949 1.0868 1.395 1.0868 1.395 1.0888 1.3949 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 5 4 4 7 4 4 8 5 5 9 6 6 9 1 1 7 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 5 6 6 7 10 10 8 11 11 9 12 12 9 13 13 7 8 8 119.9831 120.0068 120.0099 119.9956 120.4336 119.5707 119.9986 120.4265 119.5748 120.0016 118.5251 121.4732 119.993 118.5256 121.4814 119.9923 120.0064 120.0013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A19 A20 3 3 2 2 4 4 10 10 -1 -2 180.0135 estimate D2E/DX2|estimate D2E/DX2 179.9963 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2 2 6 6 2 2 5 5 4 4 10 10 4 4 11 11 5 5 12 12 6 6 13 13 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 7 10 7 10 8 11 8 11 9 12 9 12 9 13 9 13 1 8 1 8 1 7 1 7 179.8424 -0.1267 0.0095 -179.9596 -179.8328 0.122 0.0 179.9548 -0.0142 -179.9957 179.9551 -0.0264 -0.0047 179.9967 -179.9599 0.0415 179.9943 0.0095 -0.0247 179.9904 -179.9848 0.0 0.0137 179.9985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 67 100 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 13 13 13 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1953 NPrTT= 10354 LenC2= 1876 LenP2D= 7241. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 5.71D-04 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02134 0.02151 0.02155 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.03930 0.08158 0.13455 0.15301 0.16000 0.16009 0.20654 0.22051 0.23362 0.25000 0.25633 0.34827 0.34945 0.35187 0.35317 0.36550 0.42355 0.42795 0.46475 0.46488 0.46759 0.48734 0.68215 1.38060 RFO step: Lambda=-2.41454465D-07. 1 2 3 0.00066470 0.00000118 0.00000000 0.00000107 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2.42289 2.23147 2.53581 2.74540 2.74540 2.60355 2.07017 2.60355 2.07017 2.79356 2.06952 2.79355 2.06951 2.08821 2.08826 2.10671 2.08155 2.07901 2.12262 2.08156 2.07900 2.12262 2.13629 2.10932 2.03757 2.13628 2.10933 2.03757 2.12961 2.12961 2.02397 3.14340 3.13961 3.14153 -0.00013 0.00017 -3.14149 -3.14153 0.00013 -0.00017 3.14149 -0.00016 3.14145 3.14150 -0.00007 0.00016 -3.14145 -3.14150 0.00008 3.14149 0.00014 -0.00012 -3.14147 -3.14149 -0.00014 0.00012 3.14146 0.00007 0.00002 -0.00002 0.00003 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00004 -0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00016 0.00014 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00011 0.00011 0.00007 0.00012 0.00012 -0.00004 -0.00006 -0.00004 -0.00006 0.00024 0.00005 0.00024 0.00005 -0.00008 -0.00013 0.00021 -0.00012 0.00001 0.00011 -0.00013 0.00002 0.00011 0.00002 0.00027 -0.00029 0.00003 0.00026 -0.00029 0.00001 0.00000 -0.00001 -0.00159 0.00185 0.00010 0.00015 -0.00014 -0.00009 -0.00010 -0.00015 0.00014 0.00009 0.00015 0.00013 0.00011 0.00008 -0.00015 -0.00013 -0.00011 -0.00008 0.00020 -0.00016 0.00022 -0.00014 -0.00020 0.00016 -0.00022 0.00014 0.00022 -0.00012 -0.00005 -0.00007 -0.00006 0.00004 0.00004 0.00004 0.00004 -0.00022 -0.00001 -0.00022 -0.00001 0.00010 0.00009 -0.00019 0.00009 0.00006 -0.00015 0.00008 0.00006 -0.00015 0.00003 -0.00031 0.00028 0.00003 -0.00031 0.00028 0.00002 0.00002 -0.00004 -0.00039 0.00046 -0.00003 0.00002 -0.00009 -0.00004 0.00003 -0.00002 0.00009 0.00004 -0.00003 0.00002 -0.00008 -0.00003 0.00003 -0.00002 0.00008 0.00003 -0.00016 0.00014 -0.00021 0.00009 0.00016 -0.00014 0.00021 -0.00009 0.00011 -0.00001 0.00001 0.00005 0.00006 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00004 0.00002 0.00004 0.00002 -0.00004 0.00002 -0.00004 0.00007 -0.00004 -0.00005 0.00008 -0.00003 0.00005 -0.00004 -0.00001 0.00006 -0.00005 -0.00001 0.00003 0.00002 -0.00005 -0.00198 0.00231 0.00007 0.00016 -0.00023 -0.00013 -0.00007 -0.00016 0.00023 0.00013 0.00012 0.00015 0.00003 0.00005 -0.00012 -0.00015 -0.00003 -0.00005 0.00004 -0.00002 0.00002 -0.00005 -0.00004 0.00002 -0.00001 0.00005 2.42300 2.23146 2.53582 2.74546 2.74546 2.60355 2.07015 2.60355 2.07015 2.79357 2.06955 2.79357 2.06955 2.08823 2.08822 2.10673 2.08152 2.07908 2.12258 2.08152 2.07908 2.12259 2.13634 2.10929 2.03756 2.13634 2.10928 2.03756 2.12963 2.12963 2.02392 3.14142 3.14193 -3.14159 0.00003 -0.00006 3.14156 3.14159 -0.00003 0.00006 -3.14156 -0.00004 -3.14158 3.14153 -0.00002 0.00004 3.14159 -3.14153 0.00002 3.14153 0.00012 -0.00010 -3.14151 -3.14153 -0.00012 0.00010 3.14151 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000159 0.000032 0.003128 0.000665 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.661150e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 2 4 4 5 5 6 6 7 7 8 8 9 3 4 5 6 7 10 8 11 9 12 9 13 1.2821 1.1808 1.3419 1.4528 1.4528 1.3777 1.0955 1.3777 1.0955 1.4783 1.0951 1.4783 1.0951 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 5 4 4 7 4 4 8 5 5 9 6 6 9 1 1 7 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 5 6 6 7 10 10 8 11 11 9 12 12 9 13 13 7 8 8 119.6457 119.6485 120.7058 119.2641 119.1185 121.6174 119.2648 119.118 121.6171 122.4005 120.8553 116.7442 122.3999 120.856 116.7442 122.0174 122.0178 115.9648 -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 A19 3 2 4 10 -1 180.1036 -DE/DX|=|-0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 2 2 6 6 2 2 5 5 4 4 10 10 4 4 11 11 5 5 12 12 6 6 13 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 7 10 7 10 8 11 8 11 9 12 9 12 9 13 9 13 1 8 1 8 1 7 1 -180.0036 -0.0076 0.0099 180.0059 180.0036 0.0075 -0.0099 -180.006 -0.0092 -180.0083 179.9949 -0.0042 0.0092 180.0084 -179.9948 0.0044 179.9942 0.0082 -0.0067 -179.9927 -179.9942 -0.0082 0.0066 -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 0 116.077 AuxInfo=1/0/N:5,6,7,8,4,9,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.2,9.1/rA:13O1N2N1C3C3C3C3C3C3HHHH/rB:;s2;s2;s4;s4;s5;s6;s1s7s8;s5;s6;s7;s8;/rC:;;;;;;;;;;;;; 0.000000 5.450600 0.000000 6.543100 1.092501 0.000000 4.070901 1.379702 2.472203 0.000000 3.583316 2.402560 3.391774 1.394759 0.000000 3.583398 2.402934 3.392032 1.394859 2.416000 0.000000 2.318230 3.675924 4.721451 2.415862 1.394900 2.789754 0.000000 2.318339 3.676306 4.721767 2.416072 2.789918 1.395001 2.416100 0.000000 1.281200 4.169400 5.261900 2.789701 2.416109 2.416036 1.394959 1.394895 0.000000 4.463568 2.647367 3.401255 2.159196 1.086797 3.403763 2.150148 3.876693 3.398081 0.000000 4.463778 2.647809 3.401537 2.159211 3.403700 1.086797 3.876530 2.150281 3.398053 4.306400 0.000000 2.610176 4.540833 5.525850 3.392478 2.140544 3.878334 1.088839 3.412589 2.171981 2.451228 4.965131 0.000000 2.610533 4.541327 5.526257 3.392722 3.878543 2.140678 3.412696 1.088887 2.172048 4.965340 2.451427 4.329500 0.000000 5.6887398 1.0381226 0.8779150 -9.94384 -9.94380 -9.91557 -9.91553 -1.14713 -0.91331 -0.85908 -0.76284 -0.71393 -0.63028 -0.59859 -0.54052 -0.51524 -0.51186 -0.44690 -0.43992 -0.43054 -0.40542 -0.40304 -0.37511 -0.34153 -0.31694 -0.31245 -0.25708 -0.19648 -0.17245 -0.13422 -0.11746 -0.06137 -0.00505 0.05322 0.09030 0.10509 0.12206 0.12604 0.15462 0.15731 0.20384 0.20739 0.22712 0.24055 0.25575 0.28643 0.30314 0.30683 0.31835 0.33010 0.33758 0.36317 0.36517 0.37598 0.39170 0.40349 0.42003 0.42799 0.44490 0.44807 0.46554 0.47685 0.48248 0.52123 0.56835 0.62010 0.62622 0.63744 0.67898 0.69631 0.73476 0.77462 0.79147 0.84362 0.86105 0.90272 0.93252 0.93942 1.00899 1.03392 1.14584 1.14817 1.20160 1.28486 1.33623 1.43286 1.72004 22.22589 22.49231 22.54833 22.60618 22.66430 22.76477 31.18424 31.54187 41.59669 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 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 -18.71130 -14.19751 -14.15624 -10.00108 -9.95460 -9.94384 -9.94380 -9.91557 -9.91553 -1.14713 -0.91331 -0.85908 -0.76284 -0.71393 -0.63028 -0.59859 -0.54052 -0.51524 -0.51186 -0.44690 -0.43992 -0.43054 -0.40542 -0.40304 -0.37511 -0.34153 -0.31694 -0.31245 -0.25708 -0.19648 -0.17245 -0.13422 -0.11746 -0.06137 -0.00505 0.05322 0.09030 0.10509 0.12206 0.12604 0.15462 0.15731 0.20384 0.20739 0.22712 0.24055 0.25575 0.28643 0.30314 0.30683 0.31835 0.33010 0.33758 0.36317 0.36517 0.37598 0.39170 0.40349 0.42003 0.42799 0.44490 0.44807 0.46554 0.47685 0.48248 0.52123 0.56835 0.62010 0.62622 0.63744 0.67898 0.69631 0.73476 0.77462 0.79147 0.84362 0.86105 0.90272 0.93252 0.93942 1.00899 1.03392 1.14584 1.14817 1.20160 1.28486 1.33623 1.43286 1.72004 22.22589 22.49231 22.54833 22.60618 22.66430 22.76477 31.18424 31.54187 41.59669 0.58056 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.11208 0.02256 -0.03910 0.00000 -0.04279 0.00002 0.01461 0.00000 -0.00001 -0.01735 0.00004 -0.02645 0.00010 0.03244 -0.00004 0.00000 -0.05032 0.00017 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00510 -0.00394 0.00013 0.00006 -0.02116 -0.01759 0.00004 0.00005 0.01225 0.04421 -0.00001 0.00000 0.02124 -0.00014 -0.00002 -0.00001 0.03141 0.00004 0.01868 0.00016 0.00000 -0.00001 0.00689 0.00204 0.00001 -0.01993 -0.00002 -0.00001 -0.00019 -0.00280 0.02296 0.00002 0.00007 0.01501 -0.00002 0.00882 0.00001 0.00000 0.00000 -0.00529 0.00000 0.00716 -0.00822 0.00875 0.00031 0.00000 0.00001 0.00001 -0.00213 -0.01276 0.00002 -0.00539 0.00369 0.15365 -0.00249 0.00540 0.00000 -0.00188 0.00000 -0.00132 -0.00294 0.00125 -1.73066 0.45929 0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00007 -0.14888 0.03002 -0.05223 0.00000 -0.05725 0.00003 0.01960 0.00001 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5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.13252 0.85918 0.97211 0.86847 1.03599 1.35087 0.97738 0.23426 0.47741 0.37218 1.15946 0.83044 0.89579 0.50076 1.06014 0.95434 1.02919 0.01257 0.30204 0.30465 1.16038 0.82949 0.95411 0.81367 1.03283 0.71444 0.96335 0.14183 0.12306 0.20661 1.17414 0.81422 0.76065 0.23000 0.73005 0.98170 0.95693 -0.01160 -0.26664 0.21921 1.17435 0.81409 0.75519 0.52806 0.94070 0.91767 0.77555 0.11059 0.09157 0.25197 1.17435 0.81409 0.75519 0.52809 0.94064 0.91764 0.77553 0.11051 0.09160 0.25198 1.17438 0.81403 0.76005 0.52009 0.91321 0.95441 0.75968 0.05229 0.15620 0.23067 1.17438 0.81403 0.76005 0.52013 0.91316 0.95441 0.75969 0.05229 0.15615 0.23068 1.17440 0.81394 0.79246 0.23723 0.87959 0.95023 0.75270 0.05098 -0.03787 0.18205 0.51604 0.23408 0.51604 0.23410 0.51132 0.21692 0.51130 0.21696 -5.9548 0.0010 0.0020 5.9548 -68.7193 -42.4972 -52.4752 0.0030 0.0028 0.0003 -14.1554 12.0667 2.0887 0.0030 0.0028 0.0003 -54.5963 0.0018 -0.0117 -2.2125 0.0084 0.0631 -3.3073 -0.0007 -0.0048 0.0001 -1513.5333 -255.7120 -53.4689 0.0286 0.0058 0.0061 0.0008 0.0156 -0.0004 -222.2398 -201.8678 -66.0912 0.0010 -0.0040 -0.0004 0 0 0 0 0 0 0 0 0 0 0 0 0 116.077 AuxInfo=1/0/N:5,6,7,8,4,9,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.2,9.1/rA:13O1N2N1C3C3C3C3C3C3HHHH/rB:;s2;s2;s4;s4;s5;s6;s1s7s8;s5;s6;s7;s8;/rC:;;;;;;;;;;;;; 0.000000 5.504130 0.000000 6.684970 1.180843 0.000000 4.162239 1.341891 2.522732 0.000000 3.667778 2.416589 3.479357 1.452806 0.000000 3.667774 2.416623 3.477851 1.452805 2.525233 0.000000 2.416394 3.659565 4.786659 2.442478 1.377737 2.868529 0.000000 2.416397 3.659594 4.785577 2.442486 2.868543 1.377737 2.506833 0.000000 1.282137 4.221993 5.402833 2.880102 2.503227 2.503218 1.478286 1.478284 0.000000 4.574974 2.657879 3.463052 2.204465 1.095487 3.508227 2.163499 3.963256 3.505324 0.000000 4.574972 2.657927 3.460409 2.204459 3.508224 1.095486 3.963241 2.163495 3.505314 4.398626 0.000000 2.653112 4.565566 5.631102 3.448698 2.155261 3.962894 1.095141 3.489723 2.200392 2.513717 5.057942 0.000000 2.653116 4.565605 5.629494 3.448707 3.962908 2.155267 3.489723 1.095140 2.200390 5.057956 2.513723 4.379563 0.000000 5.2985216 1.0052911 0.8449739 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= 96 96 96 96 96 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1953 NPrTT= 10354 LenC2= 1871 LenP2D= 7207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 6.89D-04 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 96 96 96 96 96 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -414.801977961003 -414.300535860896 0.501442100108 -415.003033243503 -0.702497382607 -415.092954706920 -0.089921463417 -415.114681142920 -0.021726436000 -415.130112064672 -0.015430921751 -415.132798549410 -0.002686484738 -415.133111848837 -0.000313299428 -415.133158903607 -0.000047054769 -415.133168986136 -0.000010082529 -415.133188782639 -0.000019796503 -415.133200567486 -0.000011784847 -415.133201092721 -0.000000525235 -415.133157476850 0.000043615871 -415.133157629016 -0.000000152166 -415.133157579517 0.000000049499 -415.133157625634 -0.000000046117 -415.133157632122 -0.000000006488 -415.133157632580 -0.000000000458 -415.133157632648 -0.000000000069 -415.133157632655 -0.000000000007 -415.133157632651 0.000000000004 -415.133157633 22 4.140234574985e+02 -1.731322079782e+03 5.206263102677e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12736646. IVT= 48564 IEndB= 48564 NGot= 939524096 MDV= 927707007 LenX= 927707007 LenY= 927696962 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.34277948e+00 3.75427760e-04 7.71136015e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 8 7 7 6 6 6 6 6 6 1 1 1 1 0.028049812 0.000016003 -0.000044564 0.236077086 0.000046824 0.000417701 -0.219541671 0.000004650 -0.000336906 -0.047052110 0.000031071 -0.000101306 0.024752206 -0.039796608 -0.000034809 0.024731058 0.039731519 -0.000057159 -0.054623474 -0.040512837 0.000038485 -0.054702054 0.040570350 0.000065297 0.058922773 -0.000069144 0.000013937 -0.003796456 -0.005281109 0.000018802 -0.003787546 0.005287715 0.000023451 0.005494777 0.000200413 0.000001977 0.005475598 -0.000228849 -0.000004907 0.236077086 0.056432092 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -415.165824842685 -415.165878054212 -0.000053211527 -415.165875657911 0.000002396301 -415.165876500475 -0.000000842564 -415.165879451075 -0.000002950600 -415.165879929944 -0.000000478869 -415.165879941635 -0.000000011691 -415.165879943784 -0.000000002149 -415.165879944000 -0.000000000216 -415.165879944004 -0.000000000004 -415.165879944004 0.000000000000 -415.165879944 11 4.131829263368e+02 -1.713635038393e+03 5.123425126027e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12736646. IVT= 48564 IEndB= 48564 NGot= 939524096 MDV= 927707007 LenX= 927707007 LenY= 927696962 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= 4851 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 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 -18.735951 -14.179057 -14.141536 -10.005270 -9.979888 -9.953724 -9.953689 -9.926926 -9.926899 -1.072055 -0.925154 -0.850999 -0.758060 -0.716518 -0.620590 -0.587469 -0.537786 -0.483695 -0.475386 -0.443794 -0.432514 -0.419318 -0.413616 -0.402067 -0.366282 -0.338505 -0.335485 -0.309718 -0.264888 -0.209119 -0.192088 -0.148867 -0.125652 -0.062824 -0.021456 0.060516 0.081251 0.087048 0.117641 0.122095 0.153689 0.155232 0.175994 0.186857 0.208586 0.242333 0.260725 0.290831 0.304086 0.309144 0.313532 0.321107 0.340345 0.345404 0.352845 0.362652 0.372470 0.401343 0.412569 0.425178 0.431204 0.431407 0.448423 0.450806 0.469671 0.498148 0.571900 0.578112 0.591007 0.628991 0.633143 0.686797 0.725802 0.761307 0.770677 0.814396 0.835128 0.895622 0.923683 0.929686 0.985551 1.018872 1.133776 1.137279 1.220243 1.283269 1.315353 1.405769 1.701287 22.230199 22.494381 22.519884 22.553458 22.652993 22.714177 31.234634 31.468781 41.569974 29.117695 22.040225 22.048215 15.956047 15.957217 15.954698 15.956354 15.954207 15.955307 2.422774 2.586407 1.849276 1.731839 1.623134 1.925960 1.422261 1.373482 1.526568 1.571036 1.825503 1.796650 1.599804 1.198961 1.508744 1.173470 2.280483 1.398161 1.523128 1.142102 1.805079 2.366674 2.284077 2.086752 1.378953 2.039417 1.893099 1.947121 1.119331 1.297977 1.853770 1.347611 1.291995 1.934112 0.950060 1.646046 1.282108 1.257824 1.949231 1.300547 1.447167 1.438047 1.397433 2.343199 2.263005 1.522733 1.441923 1.510470 2.065540 1.971852 2.270593 1.956512 1.595476 1.881577 3.194088 1.558840 1.756828 1.964475 3.031317 1.929513 2.934305 3.467411 1.802019 2.053387 2.671592 2.695192 3.169251 2.670263 2.780086 2.961743 3.030262 2.986553 2.961913 2.723998 2.466917 3.838020 2.637657 3.810309 2.853733 5.209317 57.416143 57.416944 57.400942 57.382541 57.401212 57.380333 80.078258 80.057694 105.842756 4.131829263368D+02 PT323S 2017-06-12T11:01:55.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N C C C C C C H H H H -0.280370 -0.049390 0.060221 0.411340 -0.359738 -0.359624 -0.335005 -0.334969 0.204289 0.249884 0.249864 0.271757 0.271742 0.00000 -9.95372 -9.95369 -9.92693 -9.92690 -1.07206 -0.92515 -0.85100 -0.75806 -0.71652 -0.62059 -0.58747 -0.53779 -0.48369 -0.47539 -0.44379 -0.43251 -0.41932 -0.41362 -0.40207 -0.36628 -0.33850 -0.33548 -0.30972 -0.26489 -0.20912 -0.19209 -0.14887 -0.12565 -0.06282 -0.02146 0.06052 0.08125 0.08705 0.11764 0.12209 0.15369 0.15523 0.17599 0.18686 0.20859 0.24233 0.26072 0.29083 0.30409 0.30914 0.31353 0.32111 0.34034 0.34540 0.35285 0.36265 0.37247 0.40134 0.41257 0.42518 0.43120 0.43141 0.44842 0.45081 0.46967 0.49815 0.57190 0.57811 0.59101 0.62899 0.63314 0.68680 0.72580 0.76131 0.77068 0.81440 0.83513 0.89562 0.92368 0.92969 0.98555 1.01887 1.13378 1.13728 1.22024 1.28327 1.31535 1.40577 1.70129 22.23020 22.49438 22.51988 22.55346 22.65299 22.71418 31.23463 31.46878 41.56997 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 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 -18.73595 -14.17906 -14.14154 -10.00527 -9.97989 -9.95372 -9.95369 -9.92693 -9.92690 -1.07206 -0.92515 -0.85100 -0.75806 -0.71652 -0.62059 -0.58747 -0.53779 -0.48369 -0.47539 -0.44379 -0.43251 -0.41932 -0.41362 -0.40207 -0.36628 -0.33850 -0.33548 -0.30972 -0.26489 -0.20912 -0.19209 -0.14887 -0.12565 -0.06282 -0.02146 0.06052 0.08125 0.08705 0.11764 0.12209 0.15369 0.15523 0.17599 0.18686 0.20859 0.24233 0.26072 0.29083 0.30409 0.30914 0.31353 0.32111 0.34034 0.34540 0.35285 0.36265 0.37247 0.40134 0.41257 0.42518 0.43120 0.43141 0.44842 0.45081 0.46967 0.49815 0.57190 0.57811 0.59101 0.62899 0.63314 0.68680 0.72580 0.76131 0.77068 0.81440 0.83513 0.89562 0.92368 0.92969 0.98555 1.01887 1.13378 1.13728 1.22024 1.28327 1.31535 1.40577 1.70129 22.23020 22.49438 22.51988 22.55346 22.65299 22.71418 31.23463 31.46878 41.56997 0.58056 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00011 -0.11746 0.01313 -0.03120 0.00001 -0.04061 0.00002 -0.01616 0.00001 -0.00002 -0.03149 0.01911 -0.00001 -0.00001 0.02138 0.00000 -0.05137 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 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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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.13256 0.85914 0.97662 0.86970 1.03725 1.34752 0.96892 0.22774 0.46157 0.36697 1.15950 0.83056 0.89103 0.55224 1.03699 0.94284 1.02326 -0.03531 0.33477 0.32877 1.16061 0.82941 0.97040 0.86268 0.94921 0.67558 0.99513 0.14235 0.14852 0.25632 1.17419 0.81431 0.75612 0.30547 0.75742 0.95162 0.92695 -0.02267 -0.23242 0.21683 1.17441 0.81411 0.75748 0.53089 0.93607 0.89884 0.77191 0.10272 0.08664 0.24750 1.17441 0.81411 0.75749 0.53080 0.93606 0.89878 0.77195 0.10277 0.08653 0.24751 1.17444 0.81408 0.75853 0.54248 0.91712 0.93126 0.74935 0.01829 0.14257 0.23749 1.17444 0.81408 0.75854 0.54249 0.91709 0.93127 0.74934 0.01826 0.14259 0.23747 1.17456 0.81403 0.78891 0.33115 0.86262 0.91520 0.72041 0.05749 0.01360 0.18391 0.51107 0.24036 0.51107 0.24036 0.50891 0.22730 0.50890 0.22728 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N C C C C C C H H H H -0.247989 -0.064644 0.009798 0.352159 -0.320575 -0.320411 -0.285605 -0.285574 0.138106 0.248567 0.248565 0.263792 0.263812 0.00000 -1.80110414e+00 -2.62832079e-04 6.70234706e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5779 -0.0007 0.0017 4.5780 -69.9630 -42.3863 -53.0484 0.0050 -0.0006 0.0001 -14.8305 12.7463 2.0842 0.0050 -0.0006 0.0001 -41.3456 -0.0103 -0.0097 -1.9112 -0.0319 0.0214 -1.9781 -0.0034 -0.0010 0.0000 -1576.6955 -272.1264 -54.4803 0.1998 0.0413 0.0816 -0.0004 0.0429 -0.0011 -231.6785 -211.9539 -69.6384 -0.0001 0.0119 0.0307 0 -415.1658799 4.942E-9 4.661E-5 -11.0260921,9.4765383,1.5495539,0.0037523,-0.0004739,0.0000628 C01 [X(C6H4N2O1)] -1.8011041 -0.0002628 0.0006702 @ 0.000068588 0.000002928 -0.000011187 0.000039497 0.000159068 -0.000125734 -0.000021306 -0.000071479 0.000074170 -0.000048932 -0.000105487 -0.000002774 0.000020047 -0.000026457 0.000029235 -0.000003158 0.000056246 0.000029104 -0.000016559 0.000022454 -0.000011646 -0.000017909 -0.000036084 -0.000011422 -0.000040665 -0.000007926 0.000039221 0.000009629 0.000000593 0.000003544 0.000008566 0.000002015 0.000003621 0.000002584 -0.000011508 -0.000007998 -0.000000382 0.000015638 -0.000008135 116.077 AuxInfo=1/0/N:5,6,7,8,4,9,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.2,9.1/rA:13O1N2N1C3C3C3C3C3C3HHHH/rB:;s2;s2;s4;s4;s5;s6;s1s7s8;s5;s6;s7;s8;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000079130 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C6H4N2O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 116.077 0 1 AuxInfo=1/0/N:5,6,7,8,4,9,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.2,9.1/rA:13O1N2N1C3C3C3C3C3C3HHHH/rB:;s2;s2;s4;s4;s5;s6;s1s7s8;s5;s6;s7;s8;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14402.inp" -scrdir="/scratch/" chk=000079130-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 000079130 1 2 3 4 5 6 7 8 9 10 11 12 13 16 14 14 12 12 12 12 12 12 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 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 (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| 0.000159 0.000047 0.002864 0.000721 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.053727e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 372.9437107521 98 232 98 31 31 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 116.077 AuxInfo=1/0/N:5,6,7,8,4,9,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.2,9.1/rA:13O1N2N1C3C3C3C3C3C3HHHH/rB:;s2;s2;s4;s4;s5;s6;s1s7s8;s5;s6;s7;s8;/rC:;;;;;;;;;;;;; 0.000000 5.504129 0.000000 6.684970 1.180844 0.000000 4.162239 1.341890 2.522732 0.000000 3.667778 2.416588 3.479357 1.452805 0.000000 3.667774 2.416623 3.477851 1.452805 2.525233 0.000000 2.416394 3.659565 4.786660 2.442479 1.377737 2.868529 0.000000 2.416397 3.659593 4.785577 2.442486 2.868542 1.377737 2.506833 0.000000 1.282137 4.221992 5.402833 2.880102 2.503227 2.503218 1.478286 1.478284 0.000000 4.574974 2.657879 3.463052 2.204464 1.095487 3.508227 2.163499 3.963256 3.505324 0.000000 4.574971 2.657927 3.460410 2.204460 3.508224 1.095486 3.963242 2.163495 3.505314 4.398626 0.000000 2.653112 4.565566 5.631103 3.448698 2.155262 3.962895 1.095141 3.489723 2.200393 2.513718 5.057942 0.000000 2.653116 4.565605 5.629495 3.448707 3.962907 2.155268 3.489722 1.095140 2.200389 5.057956 2.513722 4.379563 0.000000 C6H4N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 116.077 AuxInfo=1/0/N:5,6,7,8,4,9,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.2,9.1/rA:13O1N2N1C3C3C3C3C3C3HHHH/rB:;s2;s2;s4;s4;s5;s6;s1s7s8;s5;s6;s7;s8;/rC:;;;;;;;;;;;;; 5.2985222 1.0052910 0.8449739 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1953 NPrTT= 10354 LenC2= 1871 LenP2D= 7207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 6.89D-04 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 96 96 96 96 96 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -414.857938721458 -414.326257171159 0.531681550299 -414.871784045684 -0.545526874526 -412.666763475462 2.205020570222 -415.101290858098 -2.434527382636 -415.098332208756 0.002958649341 -415.148610891812 -0.050278683055 -415.164850145054 -0.016239253242 -415.165771962969 -0.000921817915 -415.165844209986 -0.000072247018 -415.165864508570 -0.000020298584 -415.165876025035 -0.000011516464 -415.165896119864 -0.000020094829 -415.165901755647 -0.000005635783 -415.165879810124 0.000021945523 -415.165879891457 -0.000000081334 -415.165879467441 0.000000424016 -415.165879925242 -0.000000457801 -415.165879943510 -0.000000018268 -415.165879944278 -0.000000000767 -415.165879944411 -0.000000000133 -415.165879944416 -0.000000000005 -415.165879944420 -0.000000000004 -415.165879944 23 4.131829247429e+02 -1.713635024189e+03 5.123425087496e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=12736806. IVT= 48724 IEndB= 48724 NGot= 402653184 MDV= 390835935 LenX= 390835935 LenY= 390825890 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= 4851 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= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 402652952 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=12726071. 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 4.95D-15 2.38D-09 XBig12= 2.07D+03 4.40D+01. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 4.95D-15 2.38D-09 XBig12= 7.21D+02 5.02D+00. 39 vectors produced by pass 2 Test12= 4.95D-15 2.38D-09 XBig12= 4.04D+00 5.21D-01. 39 vectors produced by pass 3 Test12= 4.95D-15 2.38D-09 XBig12= 5.56D-03 2.91D-02. 34 vectors produced by pass 4 Test12= 4.95D-15 2.38D-09 XBig12= 1.40D-06 2.47D-04. 10 vectors produced by pass 5 Test12= 4.95D-15 2.38D-09 XBig12= 4.03D-10 3.19D-06. 1 vectors produced by pass 6 Test12= 4.95D-15 2.38D-09 XBig12= 1.15D-13 5.65D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 201 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.337 -0.010 68.316 0.001 0.000 30.896 803.651 -0.034 114.414 -0.010 0.000 43.547 (Enter /mnt/data/applications/G09/g09/l716.exe) PT223.500S 2017-06-12T11:02:53.000+02:00 -18.73595 -14.17906 -14.14154 -10.00527 -9.97989 -9.95372 -9.95369 -9.92693 -9.92690 -1.07205 -0.92515 -0.85100 -0.75806 -0.71652 -0.62059 -0.58747 -0.53779 -0.48369 -0.47539 -0.44379 -0.43251 -0.41932 -0.41362 -0.40207 -0.36628 -0.33850 -0.33548 -0.30972 -0.26489 -0.20912 -0.19209 -0.14887 -0.12565 -0.06282 -0.02146 0.06052 0.08125 0.08705 0.11764 0.12209 0.15369 0.15523 0.17599 0.18686 0.20859 0.24233 0.26072 0.29083 0.30409 0.30914 0.31353 0.32111 0.34034 0.34540 0.35285 0.36265 0.37247 0.40134 0.41257 0.42518 0.43120 0.43141 0.44842 0.45081 0.46967 0.49815 0.57190 0.57811 0.59101 0.62899 0.63314 0.68680 0.72580 0.76131 0.77068 0.81440 0.83513 0.89562 0.92368 0.92969 0.98555 1.01887 1.13378 1.13728 1.22024 1.28327 1.31535 1.40577 1.70129 22.23020 22.49438 22.51988 22.55346 22.65299 22.71418 31.23463 31.46878 41.56997 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N C C C C C C H H H H -0.247989 -0.064644 0.009797 0.352159 -0.320574 -0.320412 -0.285606 -0.285574 0.138107 0.248567 0.248565 0.263792 0.263813 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O N N C C C C C C -0.247989 -0.064644 0.009797 0.352159 -0.072007 -0.071847 -0.021814 -0.021761 0.138107 0.00000 1.80110196e+00 6.00883924e-04 6.69493836e-04 1.76336926e+02 -9.75723027e-03 6.83156623e+01 1.16105805e-03 -2.51960645e-04 3.08962404e+01 -13.0667 -6.6745 0.0003 0.0008 0.0010 9.5004 88.7310 159.3631 222.8755 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 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 88.7310 159.3613 222.8754 386.6922 400.3226 420.3962 424.0762 482.6574 538.3246 626.9025 702.0598 709.1954 767.8974 779.6551 846.6061 946.6235 965.2820 966.6055 1083.6185 1162.4490 1237.0562 1252.3017 1320.3554 1380.6502 1424.4723 1528.6318 1543.4890 1599.4697 2027.8171 3140.8613 3141.7896 3167.4208 3171.1970 9.6018 8.7914 6.6188 3.2642 11.7941 5.0679 6.7519 3.5775 7.6522 7.5032 5.7366 2.9757 1.2440 6.2910 2.0261 3.1019 1.2993 1.2944 1.5248 1.1434 3.4201 1.6714 2.0235 2.1871 4.6839 6.9027 7.3939 6.4381 13.8319 1.0878 1.0878 1.0979 1.0994 0.0445 0.1315 0.1937 0.2876 1.1136 0.5277 0.7154 0.4910 1.3066 1.7374 1.6659 0.8818 0.4322 2.2531 0.8556 1.6377 0.7133 0.7125 1.0549 0.9104 3.0837 1.5443 2.0784 2.4563 5.5998 9.5033 10.3784 9.7043 33.5112 6.3226 6.3266 6.4896 6.5138 5.9568 4.5222 1.5394 0.0000 4.8945 2.0005 7.3761 16.4199 0.4569 1.8711 18.9375 12.0772 0.0000 5.8349 86.7502 0.0062 0.0033 0.0000 25.9036 27.0255 16.7394 5.6253 0.0357 20.7719 9.7359 115.4585 0.3249 225.3341 704.9159 2.7896 0.2729 11.0192 0.0904 8 7 7 6 6 6 6 6 6 1 1 1 1 0.00 0.00 0.46 0.00 0.00 0.08 0.00 0.00 0.42 0.00 0.00 -0.21 0.00 0.00 -0.28 0.00 0.00 -0.28 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 0.04 0.00 0.00 -0.35 0.00 0.00 -0.35 0.00 0.00 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