Gaussian 09 GINC-KIMIK2075 CBGUSER 000076758 EM64L-G09RevD.01 10-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 160.0865 0 1 AuxInfo=1/0/N:11,10,8,12,9,6,7,5,4,1,2,3/E:(11,12)/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,8.1,11.1,12.1/rA:16OO1O1NN1C3C3C3C3C3C3C2HHHH/rB:;;s2s3;;s4;s1s6;s6;s8;s7;s9s10;s5s9;s8;s10;s11;s1;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26049.inp" -scrdir="/scratch/" chk=000076758.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 000076758 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 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 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 1 1 2 3 4 5 6 6 7 8 8 9 9 10 10 11 7 16 4 4 6 12 7 8 10 9 13 11 12 11 14 15 1.3634 0.9726 1.2538 1.2536 1.4222 1.1621 1.3948 1.3949 1.3948 1.3949 1.0884 1.3948 1.4288 1.3949 1.0868 1.0875 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 7 2 2 3 4 4 7 1 1 6 6 6 9 8 8 11 7 7 11 9 9 10 1 4 4 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 16 3 6 6 7 8 8 6 10 10 9 13 13 11 12 12 11 14 14 10 15 15 109.1141 122.2026 118.8933 118.9041 120.7298 119.2679 120.0023 121.0843 118.9137 120.002 119.9949 121.3452 118.66 120.0029 120.036 119.9611 120.0011 120.8145 119.1844 119.9969 120.8602 119.1429 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 A23 A24 5 5 12 12 9 9 13 13 -1 -2 179.9951 estimate D2E/DX2|estimate D2E/DX2 179.992 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 16 16 2 2 3 3 4 4 8 8 4 4 7 7 1 1 6 6 6 6 13 13 8 8 12 12 7 7 14 14 1 1 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 7 7 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 11 11 11 11 6 10 7 8 7 8 1 10 1 10 9 13 9 13 11 14 11 14 11 12 11 12 10 15 10 15 9 15 9 15 -179.9944 -0.0087 -179.9908 -0.0098 0.0016 179.9827 -0.0288 179.9857 179.9903 0.0047 -179.9859 -0.0006 -0.0047 179.9806 -179.9811 0.0136 0.0047 179.9994 -0.0047 179.9533 -179.9905 -0.0324 0.0142 179.9879 -179.9439 0.0298 -0.0142 -179.9883 179.991 0.0169 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 80 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17284 LenC2= 3033 LenP2D= 11086. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 4.95D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01398 0.01707 0.01754 0.01925 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02160 0.02161 0.02176 0.07658 0.12496 0.15989 0.16001 0.16699 0.20509 0.22802 0.23701 0.24921 0.24970 0.25318 0.25660 0.34939 0.35110 0.35169 0.37303 0.40169 0.41412 0.42436 0.44003 0.46180 0.46473 0.48455 0.52044 0.52751 0.55026 0.76933 0.79913 1.22724 RFO step: Lambda=-4.36781369D-06. 1 2 3 0.00254290 0.00001384 0.00000000 0.00001421 0.00000729 0.00000729 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 2.61411 1.87643 2.44781 2.42983 2.81002 2.25965 2.69955 2.66563 2.68972 2.66984 2.06560 2.69224 2.71769 2.64540 2.07333 2.06708 1.93331 2.16223 2.04154 2.07939 2.14874 2.03272 2.10172 2.10911 2.11238 2.06169 2.10819 2.05749 2.11750 2.07882 2.10422 2.10014 2.11987 2.07675 2.08657 2.09607 2.08950 2.09761 3.14992 3.14164 3.14159 0.00000 3.13784 -0.00371 0.00318 -3.13837 -0.00008 3.14151 3.14147 -0.00012 -3.14150 -0.00001 0.00013 -3.14156 -3.14154 0.00004 0.00005 -3.14155 -0.00007 3.14152 -3.14156 0.00003 0.00000 3.14159 -3.14159 0.00000 0.00001 -3.14158 -3.14157 0.00003 -0.00017 -0.00012 -0.00002 -0.00052 0.00021 -0.00022 -0.00007 0.00007 0.00017 0.00002 -0.00002 0.00005 0.00000 0.00002 -0.00002 0.00002 -0.00004 0.00012 -0.00010 -0.00001 -0.00004 -0.00001 0.00005 0.00004 -0.00003 -0.00001 -0.00003 0.00000 0.00003 0.00001 0.00007 -0.00008 -0.00004 0.00006 -0.00003 0.00002 -0.00002 0.00000 0.00011 -0.00001 0.00000 0.00000 0.00035 0.00035 -0.00033 -0.00033 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00001 0.00013 0.00112 -0.00093 0.00046 0.00094 -0.00019 -0.00017 -0.00008 0.00028 0.00003 0.00004 0.00016 0.00006 -0.00001 -0.00213 0.00066 -0.00058 -0.00007 0.00169 -0.00068 -0.00100 -0.00020 -0.00019 0.00040 0.00069 0.00043 -0.00112 0.00016 -0.00089 0.00073 0.00022 -0.00037 0.00015 -0.00047 0.00073 -0.00026 0.00270 -0.00003 -0.00001 0.00000 0.00292 0.00291 -0.00277 -0.00278 0.00008 0.00007 0.00009 0.00008 -0.00008 0.00003 -0.00009 0.00002 -0.00005 -0.00003 -0.00005 -0.00003 0.00006 0.00013 -0.00005 0.00002 -0.00003 0.00003 -0.00010 -0.00004 0.00003 -0.00003 0.00000 -0.00005 -0.00032 -0.00008 -0.00013 -0.00180 0.00162 -0.00069 -0.00145 0.00021 0.00030 0.00004 -0.00037 0.00004 -0.00012 -0.00029 -0.00009 0.00003 0.00265 -0.00066 0.00052 0.00021 -0.00236 0.00071 0.00165 0.00034 0.00032 -0.00066 -0.00111 -0.00077 0.00188 -0.00025 0.00133 -0.00108 -0.00039 0.00054 -0.00015 0.00076 -0.00116 0.00040 0.00183 -0.00008 0.00006 0.00002 0.00584 0.00575 -0.00536 -0.00545 0.00007 0.00011 0.00016 0.00020 -0.00013 -0.00002 -0.00021 -0.00011 -0.00004 0.00000 -0.00008 -0.00005 0.00009 -0.00001 -0.00002 -0.00012 0.00003 -0.00008 0.00013 0.00002 -0.00004 0.00007 -0.00007 0.00004 -0.00023 -0.00007 0.00000 -0.00068 0.00070 -0.00023 -0.00051 0.00002 0.00013 -0.00004 -0.00009 0.00007 -0.00008 -0.00012 -0.00003 0.00002 0.00053 -0.00004 -0.00009 0.00010 -0.00068 0.00003 0.00065 0.00014 0.00013 -0.00026 -0.00042 -0.00033 0.00076 -0.00009 0.00044 -0.00035 -0.00016 0.00017 -0.00001 0.00029 -0.00043 0.00014 0.00453 -0.00011 0.00006 0.00001 0.00876 0.00866 -0.00813 -0.00823 0.00014 0.00018 0.00025 0.00029 -0.00021 0.00001 -0.00030 -0.00009 -0.00009 -0.00004 -0.00013 -0.00008 0.00016 0.00013 -0.00007 -0.00009 0.00000 -0.00005 0.00003 -0.00002 -0.00001 0.00004 -0.00007 -0.00002 2.61388 1.87636 2.44781 2.42915 2.81072 2.25942 2.69904 2.66565 2.68985 2.66980 2.06552 2.69231 2.71761 2.64528 2.07329 2.06710 1.93384 2.16220 2.04145 2.07949 2.14807 2.03275 2.10237 2.10925 2.11251 2.06143 2.10777 2.05715 2.11826 2.07874 2.10467 2.09978 2.11971 2.07692 2.08656 2.09636 2.08907 2.09775 3.15446 3.14154 -3.14154 0.00002 -3.13659 0.00495 -0.00495 3.13658 0.00007 -3.14149 -3.14147 0.00016 3.14148 0.00000 -0.00017 3.14154 3.14155 0.00000 -0.00008 3.14155 0.00009 -3.14154 3.14156 -0.00006 0.00000 3.14154 -3.14156 -0.00002 0.00000 -3.14154 3.14155 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000520 0.000118 0.009316 0.002542 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.939763e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 2 3 4 5 6 6 7 8 8 9 9 10 10 11 7 16 4 4 6 12 7 8 10 9 13 11 12 11 14 15 1.3833 0.993 1.2953 1.2858 1.487 1.1958 1.4285 1.4106 1.4233 1.4128 1.0931 1.4247 1.4381 1.3999 1.0972 1.0939 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 7 2 2 3 4 4 7 1 1 6 6 6 9 8 8 11 7 7 11 9 9 10 1 4 4 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 16 3 6 6 7 8 8 6 10 10 9 13 13 11 12 12 11 14 14 10 15 15 110.7705 123.8868 116.9718 119.1401 123.114 116.4663 120.4197 120.8433 121.0305 118.1262 120.7905 117.8854 121.3241 119.1078 120.5632 120.329 121.4596 118.9887 119.5517 120.0961 119.7198 120.1841 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A23 5 12 9 13 -1 180.4774 -DE/DX|=|0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 16 16 2 2 3 3 4 4 8 8 4 4 7 7 1 1 6 6 6 6 13 13 8 8 12 12 7 7 14 1 1 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 7 7 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 11 11 11 6 10 7 8 7 8 1 10 1 10 9 13 9 13 11 14 11 14 11 12 11 12 10 15 10 15 9 15 9 -180.0 0.0001 -180.2151 -0.2126 0.1822 180.1847 -0.0044 -180.0045 -180.007 -0.0071 180.0053 -0.0004 0.0077 180.002 180.003 0.002 0.0031 180.0022 -0.004 -180.0041 180.0019 0.0018 0.0 179.9999 -179.9999 0.0 0.0004 -179.9995 180.0014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-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 0 160.0865 AuxInfo=1/0/N:11,10,8,12,9,6,7,5,4,1,2,3/E:(11,12)/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,8.1,11.1,12.1/rA:16OO1O1NN1C3C3C3C3C3C3C2HHHH/rB:;;s2s3;;s4;s1s6;s6;s8;s7;s9s10;s5s9;s8;s10;s11;s1;/rC:;;;;;;;;;;;;;;;; 0.000000 4.078592 0.000000 2.468852 2.195143 0.000000 2.825983 1.253759 1.253613 0.000000 6.743791 5.883009 7.067499 5.910359 0.000000 2.401675 2.305996 2.306001 1.422186 4.836883 0.000000 1.363415 3.575756 2.742720 2.448538 5.380577 1.394798 0.000000 3.669101 2.712538 3.563733 2.430634 3.503767 1.394871 2.415952 0.000000 4.152913 4.106995 4.720997 3.710319 2.590915 2.415956 2.789663 1.394907 0.000000 2.375528 4.721726 4.136344 3.721984 4.836074 2.415859 1.394767 2.789708 2.415932 0.000000 3.652073 4.933143 4.949018 4.211803 3.502584 2.789694 2.415956 2.415990 1.394798 1.394923 0.000000 5.581727 4.999195 5.990205 4.876360 1.162076 3.722872 4.218501 2.445937 1.428839 3.722249 2.444921 0.000000 4.566516 2.423584 3.921658 2.674492 3.462184 2.170184 3.411182 1.088380 2.141638 3.877874 3.393106 2.647157 0.000000 2.623620 5.692082 4.811250 4.608250 5.641098 3.406175 2.163229 3.876443 3.395269 1.086814 2.146035 4.589010 4.964504 0.000000 4.519505 6.000161 6.012340 5.299270 3.501385 3.877122 3.395643 3.407267 2.164323 2.146167 1.087517 2.683529 4.295573 2.454488 0.000000 0.972627 5.034695 3.416210 3.785633 7.108411 3.199491 1.916602 4.332543 4.554187 2.375523 3.765279 5.958866 5.312436 2.192986 4.452801 0.000000 1.7194959 0.6854324 0.4900763 -10.03215 -9.99768 -9.98170 -9.96878 -9.96773 -9.96403 -9.96218 -1.15388 -1.04470 -0.98171 -0.87500 -0.85693 -0.79058 -0.75145 -0.68317 -0.64568 -0.60258 -0.55770 -0.52268 -0.50266 -0.49770 -0.48411 -0.45186 -0.44625 -0.42210 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13232 0.85933 0.95834 0.88519 1.12615 1.05077 1.28617 0.33239 0.21914 0.49687 1.13267 0.85889 0.98495 0.92028 1.36686 0.90568 1.05006 0.43619 0.17914 0.36460 1.13270 0.85882 0.99043 0.92215 0.97040 1.31695 1.02470 0.21324 0.37552 0.35326 1.15951 0.83052 0.89624 0.58544 0.99985 0.98508 0.99104 0.12387 0.10381 0.30542 1.16039 0.82963 0.94981 0.75118 1.04709 0.85358 0.82946 0.15542 0.19220 0.21357 1.17420 0.81394 0.76408 0.29054 0.87238 0.88819 0.88871 -0.08399 -0.11508 0.22274 1.17438 0.81391 0.78231 0.26673 0.82802 0.94263 0.79798 0.02927 -0.03326 0.17412 1.17435 0.81390 0.75616 0.59631 0.91026 0.98448 0.73192 0.13450 0.20507 0.19011 1.17422 0.81405 0.75404 0.36451 0.89237 0.93254 0.84442 -0.14857 -0.31494 0.21801 1.17427 0.81410 0.74773 0.53120 0.91630 0.93693 0.80974 0.03994 0.14353 0.26224 1.17439 0.81396 0.75949 0.55892 0.95240 0.93168 0.73103 0.16191 0.09382 0.20512 1.17452 0.81363 0.78309 0.29526 0.93916 0.82973 0.80592 0.16690 0.24905 0.20278 0.50499 0.17322 0.51452 0.24174 0.51454 0.21233 0.49189 0.14122 0.3770 6.5347 -0.0012 6.5455 -95.4407 -58.2681 -67.3279 -2.0424 -0.0039 0.0041 -21.7618 15.4108 6.3510 -2.0424 -0.0039 0.0041 -43.4906 55.1419 0.0044 -4.9924 46.0843 -0.0331 -4.1920 -6.1975 0.0077 0.0031 -2348.5082 -661.2630 -64.7319 92.9142 -0.0794 -76.8594 0.0231 0.0029 -0.0029 -429.7435 -306.9701 -142.8323 0.0392 -0.0198 2.9074 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.0865 AuxInfo=1/0/N:11,10,8,12,9,6,7,5,4,1,2,3/E:(11,12)/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,8.1,11.1,12.1/rA:16OO1O1NN1C3C3C3C3C3C3C2HHHH/rB:;;s2s3;;s4;s1s6;s6;s8;s7;s9s10;s5s9;s8;s10;s11;s1;/rC:;;;;;;;;;;;;;;;; 0.000000 4.238771 0.000000 2.638081 2.277815 0.000000 2.950684 1.295324 1.285812 0.000000 6.874352 5.878340 7.202163 5.996909 0.000000 2.445532 2.374077 2.393024 1.486999 4.919619 0.000000 1.383329 3.698313 2.894476 2.563759 5.491032 1.428540 0.000000 3.730082 2.705330 3.634490 2.463853 3.569580 1.410593 2.463960 0.000000 4.240515 4.117565 4.841396 3.781102 2.633871 2.454827 2.857187 1.412819 0.000000 2.443247 4.818486 4.311785 3.838332 4.905730 2.446156 1.423339 2.814018 2.447355 0.000000 3.725828 4.992820 5.104706 4.313150 3.568208 2.828135 2.462792 2.446229 1.424674 1.399885 0.000000 5.678650 4.980549 6.100446 4.937557 1.195755 3.770672 4.295323 2.476010 1.438139 3.762105 2.483377 0.000000 4.593982 2.293899 3.892221 2.610187 3.584468 2.151014 3.439204 1.093071 2.190107 3.906724 3.449167 2.729408 0.000000 2.677688 5.806389 4.999092 4.733710 5.723894 3.440261 2.177911 3.911176 3.440113 1.097158 2.162976 4.643904 5.003860 0.000000 4.607941 6.056174 6.181742 5.406773 3.546562 3.921988 3.451771 3.437495 2.184349 2.167020 1.093854 2.708883 4.358214 2.490996 0.000000 0.992965 5.216487 3.599824 3.934592 7.283088 3.276291 1.968198 4.431818 4.684974 2.486298 3.880775 6.100636 5.383695 2.287236 4.585926 0.000000 1.6085220 0.6669471 0.4714630 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= 126 126 126 126 126 MxSgAt= 16 MxSgA2= 16. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17284 LenC2= 3025 LenP2D= 10984. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 5.34D-04 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= 126 126 126 126 126 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -603.160413203173 -603.257717958897 -0.097304755725 -603.378291364600 -0.120573405703 -602.475231714685 0.903059649915 -603.330883520498 -0.855651805813 -603.446091743485 -0.115208222987 -603.451586216889 -0.005494473404 -603.451887819520 -0.000301602631 -603.451919828491 -0.000032008971 -603.451935740933 -0.000015912442 -603.452018623689 -0.000082882756 -603.452018253380 0.000000370309 -603.452018667255 -0.000000413875 -603.452018740208 -0.000000072952 -603.452018820873 -0.000000080665 -603.452018828746 -0.000000007873 -603.452018829260 -0.000000000514 -603.452018829279 -0.000000000019 -603.452018829292 -0.000000000013 -603.452018829 19 6.016998006172e+02 -2.686058969563e+03 8.435314792471e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227446. IVT= 69270 IEndB= 69270 NGot= 402653184 MDV= 368499019 LenX= 368499019 LenY= 368482194 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. 1.48333219e-01 2.57093614e+00 -4.69821632e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 -0.016328664 -0.005986689 0.000010465 0.017195062 -0.052884589 -0.000018954 -0.044130276 0.019178442 0.000018791 -0.003641600 0.000831585 0.000003039 0.067202324 -0.028553222 0.000042820 0.016989788 -0.000170355 0.000000120 -0.008793585 0.016068310 -0.000022820 0.003428411 -0.011847886 0.000003062 0.012531380 -0.010271277 0.000024926 0.020379157 0.002985098 -0.000022794 -0.001305634 0.022901552 0.000035044 -0.058430037 0.024282887 -0.000067989 -0.005516374 -0.003566611 -0.000002483 -0.002089556 0.006249513 0.000000777 0.004615261 0.001061649 -0.000007633 -0.002105654 0.019721592 0.000003626 0.067202324 0.019121859 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -603.464253014034 -603.466306834957 -0.002053820923 -603.466322318535 -0.000015483577 -603.466280301067 0.000042017467 -603.466321018194 -0.000040717127 -603.466345774071 -0.000024755877 -603.466353937567 -0.000008163496 -603.466408183144 -0.000054245576 -603.466408274389 -0.000000091246 -603.466408186369 0.000000088021 -603.466408296489 -0.000000110120 -603.466408318439 -0.000000021950 -603.466408320806 -0.000000002367 -603.466408321067 -0.000000000261 -603.466408321086 -0.000000000019 -603.466408321082 0.000000000004 -603.466408321 16 6.007772628862e+02 -2.658067416685e+03 8.301864704704e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227446. IVT= 69270 IEndB= 69270 NGot= 402653184 MDV= 368499019 LenX= 368499019 LenY= 368482194 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 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 -18.848499 -18.810675 -18.808162 -14.224773 -14.037806 -10.039915 -10.004698 -9.986850 -9.973124 -9.969896 -9.969465 -9.967608 -1.121202 -1.033437 -0.964274 -0.861778 -0.843030 -0.773919 -0.745655 -0.672411 -0.640928 -0.597387 -0.553987 -0.526075 -0.491141 -0.482331 -0.481259 -0.451423 -0.442924 -0.420876 -0.414387 -0.385121 -0.373954 -0.355134 -0.321396 -0.318994 -0.318665 -0.290512 -0.275894 -0.265466 -0.252650 -0.244046 -0.150150 -0.106568 -0.079575 -0.036885 -0.012820 0.005714 0.023942 0.071708 0.073901 0.083062 0.104821 0.132422 0.138357 0.147852 0.157079 0.193444 0.207027 0.220248 0.227702 0.243774 0.256719 0.263917 0.285752 0.289783 0.292880 0.317002 0.338388 0.344314 0.345607 0.347272 0.366829 0.367320 0.376086 0.403564 0.414855 0.439488 0.443228 0.454081 0.472373 0.499692 0.514912 0.523091 0.561658 0.576048 0.602362 0.603043 0.621530 0.641287 0.658735 0.683947 0.685559 0.692952 0.726731 0.729428 0.782214 0.792424 0.828323 0.849738 0.877601 0.928578 0.929514 0.972563 1.025651 1.043907 1.074298 1.110001 1.129993 1.267236 1.313824 1.348183 1.385700 1.555803 1.679603 1.747027 22.190122 22.471820 22.516069 22.574530 22.616248 22.645745 22.717970 31.326930 31.461985 41.441579 41.467690 41.546775 29.115985 29.116425 29.116753 22.047072 22.048117 15.956797 15.954340 15.954995 15.954727 15.947656 15.953287 15.954246 2.493270 2.585140 2.818988 2.041392 1.798690 1.829462 1.753797 1.998555 1.712114 1.671967 1.682823 2.115558 1.560557 1.662135 2.035723 2.173214 1.393862 1.855378 1.373357 1.575357 1.361474 2.168015 1.993580 1.584162 1.509109 1.299923 2.451156 2.413514 1.726227 2.629734 2.421035 1.708205 1.814318 1.894246 1.635807 2.019978 2.231137 2.061235 1.880594 1.859761 1.861770 2.167425 1.830967 1.973367 2.457998 2.062142 1.731679 1.276901 2.037174 1.387726 1.139001 1.378281 1.345116 1.402113 2.361805 2.077623 1.352691 2.768288 1.439821 1.497157 1.815651 2.390058 2.108022 1.570049 2.042102 1.667746 1.824801 1.501196 2.343033 2.408909 2.066103 2.729607 3.013192 2.493066 2.022740 2.101527 2.451681 2.393493 2.579231 2.388950 2.158842 2.643401 2.187751 2.260386 2.720627 2.380694 3.298018 3.527981 2.658654 3.001471 2.760207 2.949379 3.224820 3.043133 2.991557 2.677908 2.757085 2.699680 3.886048 3.611358 3.290863 4.894689 5.110341 5.318148 57.412692 57.414046 57.405997 57.406583 57.393538 57.398191 57.381698 80.066545 80.059472 105.850971 105.845884 105.838753 6.007772628862D+02 PT468.400S 2017-06-10T02:32:31.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O N N C C C C C C C H H H H -0.346666 -0.199322 -0.158182 0.019226 0.017651 0.284295 0.223904 -0.497076 0.469353 -0.375978 -0.382726 -0.260033 0.321794 0.243741 0.273135 0.366883 0.00000 -10.03992 -10.00470 -9.98685 -9.97312 -9.96990 -9.96946 -9.96761 -1.12120 -1.03344 -0.96427 -0.86178 -0.84303 -0.77392 -0.74566 -0.67241 -0.64093 -0.59739 -0.55399 -0.52607 -0.49114 -0.48233 -0.48126 -0.45142 -0.44292 -0.42088 -0.41439 -0.38512 -0.37395 -0.35513 -0.32140 -0.31899 -0.31866 -0.29051 -0.27589 -0.26547 -0.25265 -0.24405 -0.15015 -0.10657 -0.07958 -0.03688 -0.01282 0.00571 0.02394 0.07171 0.07390 0.08306 0.10482 0.13242 0.13836 0.14785 0.15708 0.19344 0.20703 0.22025 0.22770 0.24377 0.25672 0.26392 0.28575 0.28978 0.29288 0.31700 0.33839 0.34431 0.34561 0.34727 0.36683 0.36732 0.37609 0.40356 0.41486 0.43949 0.44323 0.45408 0.47237 0.49969 0.51491 0.52309 0.56166 0.57605 0.60236 0.60304 0.62153 0.64129 0.65873 0.68395 0.68556 0.69295 0.72673 0.72943 0.78221 0.79242 0.82832 0.84974 0.87760 0.92858 0.92951 0.97256 1.02565 1.04391 1.07430 1.11000 1.12999 1.26724 1.31382 1.34818 1.38570 1.55580 1.67960 1.74703 22.19012 22.47182 22.51607 22.57453 22.61625 22.64575 22.71797 31.32693 31.46199 41.44158 41.46769 41.54677 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|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 -18.84850 -18.81067 -18.80816 -14.22477 -14.03781 -10.03992 -10.00470 -9.98685 -9.97312 -9.96990 -9.96946 -9.96761 -1.12120 -1.03344 -0.96427 -0.86178 -0.84303 -0.77392 -0.74566 -0.67241 -0.64093 -0.59739 -0.55399 -0.52607 -0.49114 -0.48233 -0.48126 -0.45142 -0.44292 -0.42088 -0.41439 -0.38512 -0.37395 -0.35513 -0.32140 -0.31899 -0.31866 -0.29051 -0.27589 -0.26547 -0.25265 -0.24405 -0.15015 -0.10657 -0.07958 -0.03688 -0.01282 0.00571 0.02394 0.07171 0.07390 0.08306 0.10482 0.13242 0.13836 0.14785 0.15708 0.19344 0.20703 0.22025 0.22770 0.24377 0.25672 0.26392 0.28575 0.28978 0.29288 0.31700 0.33839 0.34431 0.34561 0.34727 0.36683 0.36732 0.37609 0.40356 0.41486 0.43949 0.44323 0.45408 0.47237 0.49969 0.51491 0.52309 0.56166 0.57605 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13235 0.85934 0.95739 0.89638 1.11061 1.04603 1.28875 0.33685 0.22862 0.50046 1.13277 0.85882 0.99128 0.93172 1.34423 0.89250 1.04824 0.43610 0.19644 0.37510 1.13279 0.85876 0.99653 0.92932 0.93782 1.31780 1.02167 0.21066 0.39875 0.35895 1.15966 0.83048 0.89412 0.64511 0.97430 0.96511 0.96974 0.11872 0.10989 0.31163 1.16047 0.82959 0.95613 0.77024 1.02389 0.84536 0.82471 0.16392 0.20320 0.22593 1.17433 0.81399 0.76050 0.36772 0.85172 0.86267 0.87356 -0.09075 -0.13306 0.23231 1.17446 0.81397 0.77899 0.31180 0.81621 0.92039 0.78988 0.03027 -0.02776 0.18117 1.17439 0.81391 0.75616 0.61376 0.89918 0.98231 0.72669 0.12971 0.19087 0.19702 1.17426 0.81410 0.75214 0.39378 0.88362 0.91936 0.83806 -0.14581 -0.29296 0.22295 1.17432 0.81414 0.74791 0.53500 0.90359 0.93006 0.80549 0.01813 0.14111 0.26627 1.17443 0.81399 0.75992 0.56651 0.94705 0.91885 0.72899 0.15097 0.08867 0.20983 1.17457 0.81369 0.78534 0.32504 0.92589 0.81809 0.79389 0.15445 0.24761 0.20867 0.50135 0.18044 0.51035 0.25152 0.51114 0.21998 0.47958 0.14804 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O N N C C C C C C C H H H H -0.356791 -0.207191 -0.163044 0.021245 -0.003446 0.287018 0.210614 -0.484023 0.440497 -0.336007 -0.359219 -0.247243 0.318203 0.238133 0.268871 0.372383 0.00000 3.48451586e-02 2.65785333e+00 2.34943137e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0886 6.7556 0.0060 6.7562 -95.0557 -58.0330 -68.0483 -2.1446 -0.0118 -0.0164 -21.3434 15.6793 5.6640 -2.1446 -0.0118 -0.0164 -47.6028 61.3610 0.0040 -8.1929 49.7699 0.0412 -4.6266 -5.6902 0.0256 0.0216 -2409.6341 -699.2894 -66.1453 93.5250 -0.0307 -84.5830 -0.1559 0.0071 -0.0907 -442.7447 -317.7081 -151.7116 -0.1258 -0.0548 2.7946 0 -603.4664083 5.557E-9 2.206E-4 -15.8682644,11.6571821,4.2110824,-1.594466,-0.008747,-0.0121752 C01 [X(C7H4N2O3)] 0.0348452 2.6578533 0.0023494 @ 0.000145770 0.000065792 0.000016670 0.000075211 0.000043035 0.000320170 0.000502195 -0.000130700 0.000310960 -0.000777215 -0.000005715 -0.000898390 -0.000184025 0.000123148 0.000002892 0.000182501 0.000243867 0.000212491 -0.000310036 -0.000144618 0.000030516 0.000046725 -0.000091230 0.000049372 -0.000004892 -0.000052902 -0.000016366 0.000057632 0.000164200 -0.000021338 0.000006741 0.000021188 0.000004986 0.000190117 -0.000123481 -0.000007753 -0.000020885 0.000017572 -0.000003221 0.000049525 -0.000011806 -0.000000950 0.000021131 0.000000352 0.000002046 0.000019504 -0.000118703 -0.000002086 160.0865 AuxInfo=1/0/N:11,10,8,12,9,6,7,5,4,1,2,3/E:(11,12)/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,8.1,11.1,12.1/rA:16OO1O1NN1C3C3C3C3C3C3C2HHHH/rB:;;s2s3;;s4;s1s6;s6;s8;s7;s9s10;s5s9;s8;s10;s11;s1;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000076758 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C7H4N2O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.0865 0 1 AuxInfo=1/0/N:11,10,8,12,9,6,7,5,4,1,2,3/E:(11,12)/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,8.1,11.1,12.1/rA:16OO1O1NN1C3C3C3C3C3C3C2HHHH/rB:;;s2s3;;s4;s1s6;s6;s8;s7;s9s10;s5s9;s8;s10;s11;s1;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26453.inp" -scrdir="/scratch/" chk=000076758-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 000076758 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 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 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| 0.000898 0.000220 0.005023 0.001443 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.224516e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 623.6372905180 128 304 128 42 42 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.0865 AuxInfo=1/0/N:11,10,8,12,9,6,7,5,4,1,2,3/E:(11,12)/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,8.1,11.1,12.1/rA:16OO1O1NN1C3C3C3C3C3C3C2HHHH/rB:;;s2s3;;s4;s1s6;s6;s8;s7;s9s10;s5s9;s8;s10;s11;s1;/rC:;;;;;;;;;;;;;;;; 0.000000 4.238771 0.000000 2.638081 2.277815 0.000000 2.950684 1.295324 1.285812 0.000000 6.874352 5.878341 7.202163 5.996909 0.000000 2.445532 2.374077 2.393023 1.486998 4.919619 0.000000 1.383329 3.698313 2.894476 2.563759 5.491031 1.428540 0.000000 3.730082 2.705330 3.634490 2.463853 3.569580 1.410592 2.463959 0.000000 4.240516 4.117565 4.841396 3.781103 2.633870 2.454827 2.857187 1.412819 0.000000 2.443247 4.818486 4.311785 3.838331 4.905730 2.446156 1.423339 2.814018 2.447355 0.000000 3.725828 4.992820 5.104706 4.313150 3.568208 2.828135 2.462791 2.446229 1.424675 1.399884 0.000000 5.678650 4.980548 6.100445 4.937556 1.195755 3.770672 4.295323 2.476010 1.438138 3.762105 2.483378 0.000000 4.593983 2.293899 3.892220 2.610187 3.584469 2.151014 3.439204 1.093071 2.190107 3.906725 3.449168 2.729408 0.000000 2.677688 5.806389 4.999092 4.733710 5.723893 3.440261 2.177911 3.911175 3.440113 1.097158 2.162975 4.643904 5.003860 0.000000 4.607940 6.056174 6.181742 5.406773 3.546562 3.921988 3.451770 3.437495 2.184349 2.167020 1.093854 2.708884 4.358215 2.490996 0.000000 0.992964 5.216487 3.599824 3.934591 7.283087 3.276291 1.968198 4.431817 4.684974 2.486298 3.880774 6.100635 5.383695 2.287236 4.585926 0.000000 C7H4N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.0865 AuxInfo=1/0/N:11,10,8,12,9,6,7,5,4,1,2,3/E:(11,12)/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,8.1,11.1,12.1/rA:16OO1O1NN1C3C3C3C3C3C3C2HHHH/rB:;;s2s3;;s4;s1s6;s6;s8;s7;s9s10;s5s9;s8;s10;s11;s1;/rC:;;;;;;;;;;;;;;;; 1.6085218 0.6669472 0.4714630 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= 3240 NPrTT= 17284 LenC2= 3025 LenP2D= 10984. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 5.34D-04 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= 126 126 126 126 126 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -603.159984656686 -603.256025109679 -0.096040452993 -603.410357737459 -0.154332627781 -602.984840427252 0.425517310207 -603.422488181727 -0.437647754475 -603.421575156992 0.000913024736 -603.450064658810 -0.028489501818 -603.465699704741 -0.015635045931 -603.466300749956 -0.000601045215 -603.466351699680 -0.000050949724 -603.466353656785 -0.000001957105 -603.466354659873 -0.000001003088 -603.466409782647 -0.000055122773 -603.466409876480 -0.000000093833 -603.466409813120 0.000000063360 -603.466409871491 -0.000000058371 -603.466409915638 -0.000000044148 -603.466409918408 -0.000000002769 -603.466409918577 -0.000000000170 -603.466409918608 -0.000000000031 -603.466409918605 0.000000000003 -603.466409919 21 6.007772583632e+02 -2.658067435558e+03 8.301864767583e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227654. IVT= 69478 IEndB= 69478 NGot= 402653184 MDV= 368498811 LenX= 368498811 LenY= 368481986 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652892 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35163181. 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 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 7.08D-15 1.96D-09 XBig12= 5.02D+02 1.55D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 7.08D-15 1.96D-09 XBig12= 4.08D+02 6.37D+00. 48 vectors produced by pass 2 Test12= 7.08D-15 1.96D-09 XBig12= 8.18D-01 2.56D-01. 48 vectors produced by pass 3 Test12= 7.08D-15 1.96D-09 XBig12= 8.16D-04 4.53D-03. 45 vectors produced by pass 4 Test12= 7.08D-15 1.96D-09 XBig12= 2.62D-07 9.61D-05. 15 vectors produced by pass 5 Test12= 7.08D-15 1.96D-09 XBig12= 3.11D-11 7.21D-07. 2 vectors produced by pass 6 Test12= 7.08D-15 1.96D-09 XBig12= 5.81D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 254 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.105 12.056 116.258 0.003 0.004 37.781 371.190 70.785 283.461 0.006 -0.006 53.933 (Enter /mnt/data/applications/G09/g09/l716.exe) PT422S 2017-06-10T02:34:20.000+02:00 -18.84850 -18.81068 -18.80816 -14.22477 -14.03781 -10.03992 -10.00470 -9.98685 -9.97312 -9.96990 -9.96946 -9.96761 -1.12120 -1.03344 -0.96427 -0.86178 -0.84303 -0.77392 -0.74566 -0.67241 -0.64093 -0.59739 -0.55399 -0.52607 -0.49114 -0.48233 -0.48126 -0.45142 -0.44292 -0.42088 -0.41439 -0.38512 -0.37395 -0.35513 -0.32140 -0.31899 -0.31866 -0.29051 -0.27589 -0.26547 -0.25265 -0.24405 -0.15015 -0.10657 -0.07958 -0.03688 -0.01282 0.00571 0.02394 0.07171 0.07390 0.08306 0.10482 0.13242 0.13836 0.14785 0.15708 0.19344 0.20703 0.22025 0.22770 0.24377 0.25672 0.26392 0.28575 0.28978 0.29288 0.31700 0.33839 0.34431 0.34561 0.34727 0.36682 0.36732 0.37609 0.40356 0.41485 0.43949 0.44323 0.45408 0.47237 0.49969 0.51491 0.52309 0.56166 0.57605 0.60236 0.60304 0.62153 0.64129 0.65873 0.68395 0.68556 0.69295 0.72673 0.72943 0.78221 0.79242 0.82832 0.84974 0.87760 0.92858 0.92951 0.97256 1.02565 1.04391 1.07430 1.11000 1.12999 1.26724 1.31382 1.34818 1.38570 1.55580 1.67960 1.74702 22.19012 22.47182 22.51607 22.57453 22.61625 22.64575 22.71797 31.32693 31.46199 41.44158 41.46769 41.54677 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O N N C C C C C C C H H H H -0.356788 -0.207192 -0.163044 0.021247 -0.003445 0.287021 0.210601 -0.484020 0.440502 -0.336006 -0.359220 -0.247246 0.318202 0.238133 0.268871 0.372383 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O N N C C C C C C C 0.015595 -0.207192 -0.163044 0.021247 -0.003445 0.287021 0.210601 -0.165818 0.440502 -0.097872 -0.090349 -0.247246 0.00000 -4.72717061e-02 2.65766121e+00 -1.59685565e-03 1.57105200e+02 1.20560519e+01 1.16257720e+02 3.38677290e-03 4.14032448e-03 3.77806428e+01 -22.1626 -4.0069 0.0008 0.0008 0.0011 6.6660 10.4056 96.0366 124.3925 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -21.8860 96.0361 124.3920 139.5492 247.0721 272.0453 349.9771 373.2765 404.6138 420.4049 453.5554 468.7725 499.7375 573.9577 581.4642 665.3749 688.6455 718.9682 733.3640 766.2848 821.7848 896.1752 953.3410 967.6489 1057.1148 1114.9355 1176.4898 1189.2895 1208.8485 1270.9993 1289.1457 1358.7185 1388.1589 1429.0664 1494.8842 1573.0547 1625.4337 2184.7783 3130.2035 3174.1528 3183.6963 3530.8792 13.7597 7.4898 11.5982 5.7757 9.2292 7.2178 8.4278 9.5497 11.2633 2.4590 1.4107 4.7832 8.0901 5.5529 4.1816 7.8045 5.5721 10.1558 5.2917 7.5768 1.4808 7.1802 1.4568 1.3500 2.8137 1.5629 1.2320 6.5437 3.8401 3.1203 1.4211 5.8730 6.0944 5.6469 2.9462 6.3987 6.8952 12.6264 1.0901 1.0961 1.0928 1.0658 0.0039 0.0407 0.1057 0.0663 0.3319 0.3147 0.6082 0.7840 1.0864 0.2561 0.1710 0.6193 1.1904 1.0778 0.8330 2.0358 1.5569 3.0930 1.6768 2.6213 0.5892 3.3976 0.7801 0.7448 1.8525 1.1447 1.0047 5.4532 3.3063 2.9699 1.3915 6.3880 6.9192 6.7946 3.8791 9.3289 10.7334 35.5096 6.2928 6.5068 6.5264 7.8290 0.6653 1.6365 5.2081 0.5443 0.0046 1.1562 3.9885 6.2186 1.4004 34.5302 88.1607 11.4369 6.0115 3.2733 32.0117 5.8923 0.0430 42.5019 0.8247 12.5706 52.0998 9.8506 21.5415 4.6969 61.6319 130.3199 8.3015 224.9291 72.2925 35.3888 40.1428 18.8196 114.5129 17.4760 79.8352 26.6423 67.7676 28.3030 6.8412 1.0241 11.1885 60.0085 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 0.00 0.00 0.21 0.00 0.00 0.56 0.00 0.00 -0.68 0.00 0.00 -0.03 0.00 0.00 -0.13 0.00 0.00 0.01 0.00 0.00 0.08 0.00 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 0.09 0.00 0.00 0.02 0.00 0.00 -0.09 0.00 0.00 -0.05 0.00 0.00 0.15 0.00 0.00 0.02 0.00 0.00 0.34 0.00 0.00 0.40 0.00 0.00 -0.09 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 0.36 0.00 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.09 0.00 0.00 -0.16 0.00 0.00 -0.22 0.00 0.00 -0.33 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 -0.29 0.00 0.00 -0.47 0.00 0.00 0.44 -0.09 0.00 0.00 0.30 0.00 0.00 0.08 0.18 0.00 0.14 0.03 0.00 -0.35 0.60 0.00 0.03 -0.10 0.00 -0.04 -0.09 0.00 0.05 -0.18 0.00 0.02 -0.22 0.00 -0.07 -0.14 0.00 -0.03 -0.21 0.00 -0.08 0.00 0.00 0.11 -0.18 0.00 -0.13 -0.14 0.00 -0.07 -0.26 0.00 -0.16 -0.01 0.00 0.00 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