Gaussian 09 GINC-KIMIK2125 CBGUSER 000019954 EM64L-G09RevD.01 27-Apr-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 176.13379999999995 0 1 AuxInfo=1/0/N:12,9,10,7,8,5,13,14,6,11,4,1,2,3/E:(2,3)(4,5)(7,8)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.2,13.2,14.2/rA:24NN2N2N2CC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s5;s6;s6;s7;s8;s1s2s3;s9s10;s2s4;s3s4;s5;s5;s1;s7;s8;s9;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-506.inp" -scrdir="/scratch/" chk=000019954.chk nprocshared=8 mem=31GB #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 000019954 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 12 13 14 5 11 17 11 13 11 14 13 14 6 15 16 7 8 9 18 10 19 12 20 12 21 22 23 24 1.4604 1.3766 1.0138 1.3589 1.3427 1.3588 1.3427 1.3429 1.3427 1.4915 1.0972 1.0973 1.3949 1.3949 1.3949 1.0868 1.3949 1.0868 1.3948 1.086 1.3951 1.086 1.086 1.0828 1.0828 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 5 5 11 11 11 13 1 1 1 6 6 15 5 5 7 6 6 9 6 6 10 7 7 12 8 8 12 1 1 2 9 9 10 2 2 4 3 3 4 1 1 1 2 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 11 17 17 13 14 14 6 15 16 15 16 16 7 8 8 9 18 18 10 19 19 12 20 20 12 21 21 2 3 3 10 22 22 4 23 23 4 24 24 123.1429 119.7018 117.155 114.6854 114.6812 113.3649 109.3605 110.2121 110.2741 110.1106 109.9734 106.8846 119.995 120.0046 120.0003 120.0023 120.7169 119.2808 119.997 120.7255 119.2773 120.0014 120.0101 119.9886 119.9997 120.0122 119.988 117.9836 118.0148 124.0016 119.9993 120.0097 119.9911 126.6276 116.6739 116.6984 126.6392 116.6735 116.6872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 11 11 11 17 17 17 5 5 17 17 13 13 11 11 14 14 11 11 14 14 13 13 1 1 15 15 16 16 5 5 8 8 5 5 7 7 6 6 18 18 6 6 19 19 7 7 20 20 8 8 21 21 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 5 5 5 5 5 5 11 11 11 11 11 11 13 13 11 11 14 14 13 13 14 14 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 6 15 16 6 15 16 2 3 2 3 1 3 4 23 1 2 4 24 2 23 3 24 7 8 7 8 7 8 9 18 9 18 10 19 10 19 12 20 12 20 12 21 12 21 10 22 10 22 9 22 9 22 -178.7889 60.0314 -57.7401 1.3994 -119.7803 122.4483 -0.0032 -179.9914 179.8129 -0.1752 -179.9737 0.0136 -0.0031 179.9951 179.9684 -0.019 0.015 -179.9932 -0.0008 -179.999 -0.0057 -179.9975 -89.9747 90.0026 31.2666 -148.7562 148.7941 -31.2286 179.9925 0.0964 0.0152 -179.8809 -179.982 -0.104 -0.0047 179.8733 -0.0148 -179.976 179.8828 -0.0784 -0.0062 179.9628 -179.8859 0.0831 0.0039 -179.9736 179.9651 -0.0124 0.0066 179.9841 -179.9624 0.0151 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 144 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 24 24 24 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= 5460 NPrTT= 28290 LenC2= 4937 LenP2D= 16907. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.01D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00841 0.00891 0.01322 0.01633 0.02002 0.02138 0.02148 0.02155 0.02156 0.02156 0.02156 0.02157 0.02158 0.02160 0.02268 0.02401 0.02448 0.02449 0.02450 0.05297 0.06597 0.09269 0.13117 0.15209 0.16000 0.16000 0.16000 0.16000 0.16006 0.16052 0.16119 0.21921 0.21993 0.22000 0.22019 0.23097 0.23254 0.24057 0.24992 0.25010 0.25660 0.31705 0.33987 0.34047 0.35189 0.35213 0.35272 0.35276 0.35287 0.35633 0.35661 0.36231 0.42191 0.42428 0.44873 0.45378 0.46473 0.46479 0.46779 0.48758 0.50464 0.51234 0.53769 0.55297 0.56605 0.58542 RFO step: Lambda=-1.28725561D-06. 1 2 3 0.00289976 0.00000363 0.00000000 0.00000183 0.00000024 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.79738 2.57389 1.93176 2.61881 2.56884 2.62363 2.56161 2.58914 2.59723 2.87436 2.09060 2.08993 2.67984 2.67993 2.67070 2.07297 2.67050 2.07295 2.67274 2.07042 2.67285 2.07039 2.07058 2.06868 2.06836 2.15360 2.09020 2.03938 1.99400 1.99746 1.98322 1.92479 1.90189 1.89897 1.93942 1.94016 1.85680 2.10417 2.10320 2.07574 2.10487 2.08564 2.09267 2.10525 2.08515 2.09278 2.09539 2.09253 2.09525 2.09506 2.09260 2.09552 2.06565 2.04312 2.17441 2.09007 2.09643 2.09668 2.21037 2.03504 2.03777 2.20691 2.03804 2.03823 -3.11648 1.03348 -0.98423 0.02590 -2.10732 2.15815 0.00029 3.14122 3.14112 -0.00114 3.14003 -0.00084 0.00071 -3.14125 -3.14043 0.00044 0.00016 -3.14131 -0.00020 -3.14142 -0.00028 3.14119 -1.57234 1.55602 0.53861 -2.61621 2.60307 -0.55175 3.12610 -0.02043 -0.00247 3.13418 -3.12604 0.01998 0.00253 -3.13463 0.00074 3.13781 -3.13589 0.00118 -0.00087 -3.13761 3.13627 -0.00047 0.00096 3.13764 -3.13610 0.00058 -0.00089 -3.13758 3.13584 -0.00085 0.00032 -0.00005 -0.00004 -0.00026 0.00001 0.00030 -0.00043 -0.00021 0.00034 -0.00011 -0.00005 -0.00006 0.00004 0.00007 0.00006 -0.00005 0.00005 -0.00004 0.00000 -0.00002 0.00002 -0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00008 0.00007 0.00011 0.00005 0.00002 -0.00001 -0.00003 -0.00006 0.00004 0.00006 -0.00001 0.00002 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00006 0.00003 -0.00009 0.00001 -0.00001 -0.00001 -0.00005 0.00002 0.00003 -0.00005 0.00010 -0.00006 0.00001 -0.00001 0.00005 0.00001 -0.00001 0.00005 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00004 -0.00005 -0.00005 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00033 -0.00019 -0.00003 0.00038 0.00004 0.00073 -0.00026 0.00022 0.00054 -0.00049 -0.00011 -0.00011 -0.00015 -0.00014 -0.00025 -0.00006 -0.00025 -0.00006 -0.00020 -0.00007 -0.00020 -0.00007 -0.00008 0.00002 0.00000 0.00009 -0.00034 0.00026 -0.00016 -0.00015 -0.00019 -0.00014 -0.00036 -0.00038 0.00032 0.00035 0.00020 0.00000 -0.00001 0.00001 -0.00002 -0.00019 0.00022 -0.00002 -0.00020 0.00022 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00012 -0.00016 0.00005 0.00000 -0.00001 0.00001 0.00025 -0.00013 -0.00011 0.00021 0.00005 -0.00026 0.00031 0.00024 0.00041 0.00021 0.00014 0.00030 -0.00004 -0.00008 0.00007 0.00002 -0.00007 -0.00002 0.00001 -0.00003 0.00006 0.00001 -0.00001 0.00004 0.00000 0.00004 0.00000 -0.00004 -0.00035 -0.00075 -0.00070 -0.00109 -0.00002 -0.00041 -0.00051 -0.00049 -0.00012 -0.00010 0.00051 0.00050 0.00012 0.00012 0.00005 0.00008 0.00003 0.00007 -0.00005 -0.00007 -0.00004 -0.00006 0.00003 0.00010 -0.00001 0.00006 -0.00003 -0.00010 -0.00001 -0.00008 0.00090 -0.00017 -0.00006 -0.00071 0.00006 0.00034 -0.00070 -0.00052 0.00045 -0.00017 -0.00009 -0.00010 0.00021 0.00026 0.00026 -0.00009 0.00022 -0.00008 0.00013 -0.00001 0.00016 -0.00001 -0.00003 0.00001 0.00003 -0.00006 -0.00032 0.00039 0.00042 0.00022 -0.00002 -0.00003 -0.00019 -0.00047 0.00037 0.00046 -0.00018 0.00008 0.00001 -0.00009 0.00006 0.00000 -0.00006 0.00005 0.00001 -0.00006 -0.00003 0.00017 -0.00013 -0.00003 0.00016 -0.00013 0.00022 0.00016 -0.00037 0.00005 -0.00003 -0.00002 -0.00016 0.00010 0.00006 -0.00008 0.00059 -0.00051 0.00184 0.00152 0.00208 0.00180 0.00148 0.00204 -0.00036 0.00016 -0.00032 0.00020 0.00027 -0.00030 0.00000 0.00038 -0.00031 0.00025 0.00011 -0.00039 0.00030 -0.00008 -0.00036 0.00014 -0.00319 -0.00332 -0.00320 -0.00333 -0.00288 -0.00301 -0.00003 -0.00024 0.00010 -0.00011 0.00005 0.00034 -0.00008 0.00021 -0.00018 -0.00015 0.00003 0.00006 0.00013 0.00016 -0.00016 -0.00012 0.00023 0.00010 0.00020 0.00007 -0.00020 -0.00007 -0.00024 -0.00011 0.00123 -0.00036 -0.00009 -0.00034 0.00010 0.00107 -0.00096 -0.00030 0.00099 -0.00066 -0.00021 -0.00021 0.00006 0.00012 0.00001 -0.00014 -0.00003 -0.00013 -0.00008 -0.00008 -0.00004 -0.00008 -0.00011 0.00003 0.00003 0.00003 -0.00067 0.00064 0.00025 0.00007 -0.00021 -0.00018 -0.00055 -0.00084 0.00070 0.00081 0.00002 0.00008 0.00000 -0.00009 0.00003 -0.00019 0.00016 0.00003 -0.00019 0.00016 -0.00001 0.00015 -0.00014 -0.00001 0.00014 -0.00012 0.00033 -0.00001 -0.00033 0.00005 -0.00004 -0.00002 0.00008 -0.00003 -0.00005 0.00013 0.00064 -0.00077 0.00215 0.00176 0.00249 0.00201 0.00162 0.00235 -0.00040 0.00008 -0.00025 0.00022 0.00020 -0.00032 0.00002 0.00036 -0.00025 0.00026 0.00010 -0.00035 0.00029 -0.00005 -0.00036 0.00010 -0.00354 -0.00407 -0.00390 -0.00442 -0.00289 -0.00342 -0.00054 -0.00073 -0.00002 -0.00021 0.00056 0.00084 0.00005 0.00033 -0.00013 -0.00006 0.00006 0.00013 0.00008 0.00010 -0.00021 -0.00018 0.00026 0.00020 0.00019 0.00013 -0.00023 -0.00017 -0.00025 -0.00019 2.79861 2.57353 1.93167 2.61847 2.56893 2.62469 2.56065 2.58884 2.59822 2.87370 2.09040 2.08972 2.67990 2.68005 2.67071 2.07282 2.67047 2.07281 2.67266 2.07034 2.67281 2.07031 2.07047 2.06871 2.06839 2.15362 2.08954 2.04003 1.99425 1.99754 1.98301 1.92461 1.90134 1.89813 1.94011 1.94097 1.85683 2.10425 2.10320 2.07565 2.10490 2.08545 2.09282 2.10527 2.08496 2.09294 2.09538 2.09268 2.09511 2.09504 2.09274 2.09539 2.06599 2.04311 2.17408 2.09012 2.09639 2.09666 2.21045 2.03502 2.03772 2.20704 2.03868 2.03746 -3.11432 1.03524 -0.98174 0.02791 -2.10571 2.16050 -0.00010 3.14130 3.14086 -0.00092 3.14023 -0.00115 0.00073 -3.14090 -3.14068 0.00071 0.00027 3.14152 0.00010 -3.14146 -0.00064 3.14129 -1.57588 1.55196 0.53472 -2.62063 2.60018 -0.55517 3.12557 -0.02116 -0.00249 3.13397 -3.12548 0.02082 0.00258 -3.13430 0.00061 3.13775 -3.13583 0.00131 -0.00079 -3.13751 3.13607 -0.00065 0.00121 3.13784 -3.13591 0.00071 -0.00112 -3.13775 3.13559 -0.00104 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000435 0.000080 0.009203 0.002900 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.561892e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 12 13 14 5 11 17 11 13 11 14 13 14 6 15 16 7 8 9 18 10 19 12 20 12 21 22 23 24 1.4803 1.362 1.0222 1.3858 1.3594 1.3884 1.3555 1.3701 1.3744 1.521 1.1063 1.1059 1.4181 1.4182 1.4133 1.097 1.4132 1.097 1.4144 1.0956 1.4144 1.0956 1.0957 1.0947 1.0945 -DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 5 5 11 11 11 13 1 1 1 6 6 15 5 5 7 6 6 9 6 6 10 7 7 12 8 8 12 1 1 2 9 9 10 2 2 4 3 3 4 1 1 1 2 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 11 17 17 13 14 14 6 15 16 15 16 16 7 8 8 9 18 18 10 19 19 12 20 20 12 21 21 2 3 3 10 22 22 4 23 23 4 24 24 123.3919 119.7599 116.8481 114.2476 114.4462 113.63 110.2821 108.9702 108.8029 111.1205 111.1631 106.387 120.5602 120.5046 118.9309 120.6 119.4984 119.901 120.6217 119.4703 119.9076 120.0572 119.8932 120.049 120.0379 119.8972 120.0643 118.3532 117.0622 124.5846 119.7521 120.1165 120.1307 126.6449 116.5994 116.7558 126.4468 116.7714 116.7819 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 11 11 11 17 17 17 5 5 17 17 13 13 11 11 14 14 11 11 14 14 13 13 1 1 15 15 16 16 5 5 8 8 5 5 7 7 6 6 18 18 6 6 19 19 7 7 20 20 8 8 21 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 5 5 5 5 5 5 11 11 11 11 11 11 13 13 11 11 14 14 13 13 14 14 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 6 15 16 6 15 16 2 3 2 3 1 3 4 23 1 2 4 24 2 23 3 24 7 8 7 8 7 8 9 18 9 18 10 19 10 19 12 20 12 20 12 21 12 21 10 22 10 22 9 22 9 -178.561 59.2141 -56.3922 1.4842 -120.7407 123.653 0.0168 179.9785 179.9728 -0.0655 179.9105 -0.048 0.0407 -179.9805 -179.9335 0.0255 0.0092 180.016 -0.0112 -179.99 -0.0162 179.977 -90.0886 89.1536 30.8603 -149.8976 149.1451 -31.6128 179.1124 -1.1706 -0.1416 179.5755 -179.1091 1.1447 0.1452 -179.601 0.0426 179.7833 -179.6733 0.0674 -0.0499 -179.7719 179.6952 -0.0268 0.0548 179.7737 -179.6854 0.0335 -0.0512 -179.7701 179.6703 -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 = -0.0001|-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|-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 0 0 0 0 176.13379999999995 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.15913 0.83116 0.82692 0.69412 0.95483 0.98400 1.18167 0.11039 0.13709 0.46476 1.15969 0.83037 0.88931 0.70611 1.00861 1.07567 0.87508 0.01020 0.17806 0.30403 1.15970 0.83037 0.88905 0.70700 0.97566 1.10463 0.87356 -0.02380 0.23724 0.29614 1.15976 0.83034 0.89676 0.70587 1.15330 0.93544 0.85858 0.27994 -0.12123 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3.6153 -86.0424 -83.9636 -75.8957 2.7000 -0.1498 0.3838 -4.0752 -1.9964 6.0715 2.7000 -0.1498 0.3838 -112.7170 2.7499 -0.0097 18.7835 -20.8649 0.6391 -15.1448 0.9043 0.0325 -1.4452 -4923.7481 -374.5883 -306.0846 56.2299 -5.6245 -2.5045 -0.6771 -0.8242 1.8987 -807.2914 -788.3301 -124.0022 1.0940 1.0042 2.8454 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.13379999999995 AuxInfo=1/0/N:12,9,10,7,8,5,13,14,6,11,4,1,2,3/E:(2,3)(4,5)(7,8)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.2,13.2,14.2/rA:24NN2N2N2CC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s5;s6;s6;s7;s8;s1s2s3;s9s10;s2s4;s3s4;s5;s5;s1;s7;s8;s9;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.359756 0.000000 2.345929 2.456066 0.000000 4.113140 2.438926 2.437226 0.000000 1.480310 2.834931 3.741578 5.088428 0.000000 2.462907 4.328529 4.788205 6.475092 1.521046 0.000000 3.318977 5.202285 5.508141 7.270582 2.553049 1.418112 0.000000 3.309932 5.170748 5.485137 7.233242 2.552384 1.418160 2.442947 0.000000 4.555242 6.570131 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3.818528 2.888125 2.899730 0.000000 3.403291 5.025670 5.404210 7.018668 2.754690 2.178612 1.096966 3.437212 2.178610 3.921067 4.504466 3.442673 6.272174 6.557733 2.509025 3.740254 3.441123 0.000000 3.386920 4.966849 5.361745 6.949068 2.753065 2.178341 3.437004 1.096956 3.920623 2.178580 4.461170 3.442513 6.202022 6.500452 3.743008 2.513679 3.446298 4.343275 0.000000 5.369808 7.335122 7.393793 9.299534 4.729158 3.449601 2.177412 3.919283 1.095618 3.440625 6.645908 2.180059 8.623511 8.667628 4.806754 5.550239 5.074512 2.506153 5.016222 0.000000 5.359816 7.295151 7.363191 9.247367 4.728477 3.449765 3.919701 2.177349 3.440704 1.095602 6.616955 2.180261 8.572813 8.624704 5.552461 4.809183 5.078502 5.016648 2.506212 4.347795 0.000000 6.121738 8.239493 8.201407 10.233969 5.460215 3.939250 3.442792 3.442667 2.180854 2.181058 7.483495 1.095704 9.568933 9.535600 5.953550 5.953543 5.725543 4.348015 4.348112 2.512754 2.513290 0.000000 4.443239 2.092569 3.828533 2.103809 4.821285 6.340167 7.184786 7.144151 8.576053 8.541961 3.298207 9.180314 1.094699 3.290773 4.595907 4.550821 5.308930 6.903012 6.827047 9.302035 9.245928 10.275323 0.000000 4.429645 3.832055 2.090956 2.107756 5.779607 6.878827 7.561108 7.531325 8.724757 8.698871 3.300612 9.242154 3.290007 1.094529 6.024331 6.005674 4.513520 7.372316 7.317214 9.377634 9.334743 10.219799 4.191945 0.000000 2.5164793 0.2669127 0.2646667 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= 157 157 157 157 157 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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= 5460 NPrTT= 28290 LenC2= 4920 LenP2D= 16786. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.14D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 157 157 157 157 157 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -605.071077539436 -605.120278677626 -0.049201138190 -605.239831523113 -0.119552845488 -605.243415624046 -0.003584100933 -605.253463726753 -0.010048102707 -605.254926813564 -0.001463086811 -605.255009144042 -0.000082330478 -605.255020354077 -0.000011210034 -605.255083310592 -0.000062956516 -605.255083245284 0.000000065309 -605.255083555419 -0.000000310135 -605.255083602953 -0.000000047534 -605.255083619033 -0.000000016080 -605.255083619795 -0.000000000762 -605.255083619847 -0.000000000053 -605.255083619843 0.000000000005 -605.255083620 16 6.031906356019e+02 -2.979107275536e+03 9.852305037104e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137838. IVT= 97638 IEndB= 97638 NGot= 4160749568 MDV= 4077698291 LenX= 4077698291 LenY= 4077672250 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.42176375e+00 -4.16250612e-02 -6.46056528e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.020942237 -0.000222679 0.000355253 -0.006143566 0.019560438 -0.000736032 -0.002758610 -0.020458924 0.000644203 0.023262505 0.003887885 0.000036313 0.003806146 0.005194394 -0.000107670 0.006929172 0.004991315 -0.000461132 -0.001335674 -0.001371829 -0.010429420 -0.001180549 -0.000423004 0.010504863 -0.005472880 -0.002786254 -0.010392550 -0.005395829 -0.001829723 0.010585037 -0.030782491 -0.000692609 -0.000292770 -0.012391616 -0.004093810 0.000509582 0.000006419 0.020140637 -0.000639956 0.000647585 -0.022808129 0.000812379 0.003883037 0.003343584 -0.004196976 0.004308437 0.003394590 0.003601765 -0.001925601 -0.006630192 0.000246817 0.004580028 0.001774475 -0.004888921 0.004680860 0.002202207 0.004579126 -0.003283061 -0.001167797 -0.005629186 -0.003171323 -0.000612840 0.005732193 -0.006428007 -0.001888400 0.000119750 0.003078540 0.008201351 -0.000249928 0.004144241 -0.007704685 0.000297261 0.030782491 0.008361301 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -605.262687743058 -605.262731968074 -0.000044225016 -605.262729234962 0.000002733111 -605.262733336238 -0.000004101276 -605.262733511874 -0.000000175636 -605.262733530718 -0.000000018844 -605.262733533476 -0.000000002758 -605.262733533820 -0.000000000344 -605.262733533842 -0.000000000023 -605.262733533850 -0.000000000008 -605.262733534 10 6.023803656173e+02 -2.957243919138e+03 9.748277708603e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137838. IVT= 97638 IEndB= 97638 NGot= 4160749568 MDV= 4077698291 LenX= 4077698291 LenY= 4077672250 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= 12880 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 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 V V V V V V V V V V V V V V V V V V V V V V V V -14.041834 -14.016066 -14.014644 -14.006732 -10.018975 -9.978385 -9.978220 -9.950211 -9.931525 -9.920761 -9.920696 -9.920485 -9.920265 -9.920087 -0.952512 -0.882140 -0.832388 -0.809977 -0.788281 -0.713014 -0.688276 -0.647965 -0.624003 -0.594778 -0.560407 -0.546804 -0.520234 -0.497950 -0.473450 -0.436924 -0.434624 -0.421609 -0.414324 -0.410993 -0.387431 -0.379567 -0.375122 -0.372621 -0.336019 -0.318074 -0.316549 -0.309570 -0.307676 -0.295945 -0.240978 -0.239837 -0.217516 -0.215809 -0.214528 -0.084213 -0.062920 -0.055557 -0.050003 0.056193 0.069386 0.072758 0.083144 0.093104 0.115584 0.124584 0.127405 0.134511 0.141258 0.143180 0.148590 0.157108 0.160291 0.174287 0.195368 0.205321 0.208260 0.231111 0.232857 0.247011 0.254792 0.260656 0.266058 0.273810 0.278325 0.288563 0.293733 0.299502 0.317936 0.320622 0.324482 0.328147 0.341483 0.342282 0.350738 0.358198 0.369727 0.383990 0.384182 0.386146 0.396595 0.403401 0.414628 0.423308 0.438084 0.451619 0.469870 0.480044 0.495601 0.519954 0.543497 0.552300 0.566940 0.588816 0.599069 0.606547 0.608738 0.625159 0.639693 0.650994 0.652126 0.674388 0.685977 0.704815 0.729880 0.747691 0.767103 0.790573 0.804904 0.847886 0.870011 0.894325 0.905028 0.917137 0.949725 0.970335 1.014967 1.043181 1.090358 1.096804 1.099043 1.140037 1.149700 1.190254 1.221063 1.253910 1.287809 1.344004 1.366489 1.421602 1.451928 1.497514 22.315083 22.394728 22.442771 22.450871 22.517614 22.538222 22.600881 22.646436 22.652115 22.763204 31.449915 31.467815 31.496821 31.518449 22.045254 22.045759 22.045645 22.046386 15.957346 15.955791 15.955833 15.957832 15.955130 15.954846 15.955528 15.955330 15.956339 15.956323 1.806335 1.908300 2.104698 2.006500 1.602080 1.622390 1.606552 1.679067 1.742224 1.747147 1.433709 1.483258 1.456117 1.537583 1.135886 1.170269 1.485690 1.457857 1.355735 1.256210 1.190611 1.419293 1.326121 1.267532 0.994537 1.369495 1.512910 1.962319 1.376994 1.466587 1.138087 1.214896 1.774690 1.920407 1.914753 1.750710 1.781361 1.468207 1.499505 2.211928 1.364661 1.570000 1.248151 1.336333 1.240934 1.368631 1.171485 1.612739 1.342013 1.654611 1.477396 1.508527 1.336724 1.397722 1.313109 1.590898 0.896184 1.172927 1.258843 1.181651 1.173982 2.205897 1.868256 1.217188 1.941354 1.292725 1.739407 1.457216 1.239055 1.306519 1.711026 1.195223 1.775473 1.868244 1.800604 1.736760 1.695689 1.593733 1.860230 1.867493 2.387736 1.961275 2.342175 1.915502 2.807460 2.101339 1.903209 3.448309 1.900527 2.507534 3.724516 2.075582 2.070482 1.919394 2.123940 2.164038 2.801433 2.389178 2.155514 1.889697 2.064120 2.137496 2.077779 2.228618 2.719940 2.519577 2.395912 2.724575 2.665262 2.558341 2.514161 2.969346 2.980296 2.839511 2.712760 3.020139 3.060822 2.826290 2.674091 2.701421 2.590007 2.867497 2.555037 2.637210 2.739823 3.541870 2.652796 3.708432 3.323935 3.912808 3.418534 3.273483 57.406794 57.397131 57.399496 57.399891 57.410018 57.406700 57.401131 57.385650 57.394915 57.381412 80.071899 80.073697 80.075039 80.070445 6.023803656173D+02 PT526.500S 2017-04-27T04:51:25.000+02:00 Mulliken charges: 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 N N N N C C C C C C C C C C H H H H H H H H H H -0.344079 -0.037124 -0.049550 0.002067 -0.468176 0.405860 -0.401892 -0.402014 -0.228238 -0.228296 0.094452 -0.237094 -0.324431 -0.326801 0.241371 0.242097 0.344518 0.247376 0.247298 0.235669 0.235690 0.237914 0.256998 0.256385 0.00000 -9.97838 -9.97822 -9.95021 -9.93153 -9.92076 -9.92070 -9.92049 -9.92026 -9.92009 -0.95251 -0.88214 -0.83239 -0.80998 -0.78828 -0.71301 -0.68828 -0.64797 -0.62400 -0.59478 -0.56041 -0.54680 -0.52023 -0.49795 -0.47345 -0.43692 -0.43462 -0.42161 -0.41432 -0.41099 -0.38743 -0.37957 -0.37512 -0.37262 -0.33602 -0.31807 -0.31655 -0.30957 -0.30768 -0.29595 -0.24098 -0.23984 -0.21752 -0.21581 -0.21453 -0.08421 -0.06292 -0.05556 -0.05000 0.05619 0.06939 0.07276 0.08314 0.09310 0.11558 0.12458 0.12740 0.13451 0.14126 0.14318 0.14859 0.15711 0.16029 0.17429 0.19537 0.20532 0.20826 0.23111 0.23286 0.24701 0.25479 0.26066 0.26606 0.27381 0.27833 0.28856 0.29373 0.29950 0.31794 0.32062 0.32448 0.32815 0.34148 0.34228 0.35074 0.35820 0.36973 0.38399 0.38418 0.38615 0.39660 0.40340 0.41463 0.42331 0.43808 0.45162 0.46987 0.48004 0.49560 0.51995 0.54350 0.55230 0.56694 0.58882 0.59907 0.60655 0.60874 0.62516 0.63969 0.65099 0.65213 0.67439 0.68598 0.70481 0.72988 0.74769 0.76710 0.79057 0.80490 0.84789 0.87001 0.89432 0.90503 0.91714 0.94972 0.97034 1.01497 1.04318 1.09036 1.09680 1.09904 1.14004 1.14970 1.19025 1.22106 1.25391 1.28781 1.34400 1.36649 1.42160 1.45193 1.49751 22.31508 22.39473 22.44277 22.45087 22.51761 22.53822 22.60088 22.64644 22.65212 22.76320 31.44992 31.46782 31.49682 31.51845 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.04183 -14.01607 -14.01464 -14.00673 -10.01898 -9.97838 -9.97822 -9.95021 -9.93153 -9.92076 -9.92070 -9.92049 -9.92026 -9.92009 -0.95251 -0.88214 -0.83239 -0.80998 -0.78828 -0.71301 -0.68828 -0.64797 -0.62400 -0.59478 -0.56041 -0.54680 -0.52023 -0.49795 -0.47345 -0.43692 -0.43462 -0.42161 -0.41432 -0.41099 -0.38743 -0.37957 -0.37512 -0.37262 -0.33602 -0.31807 -0.31655 -0.30957 -0.30768 -0.29595 -0.24098 -0.23984 -0.21752 -0.21581 -0.21453 -0.08421 -0.06292 -0.05556 -0.05000 0.05619 0.06939 0.07276 0.08314 0.09310 0.11558 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0.24508 0.51519 0.24497 0.51549 0.25376 0.51549 0.25367 0.51535 0.25144 0.51520 0.23319 0.51495 0.23373 Mulliken charges: 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 N N N N C C C C C C C C C C H H H H H H H H H H -0.341361 -0.059629 -0.071149 -0.032480 -0.468345 0.387220 -0.384426 -0.383687 -0.222471 -0.222521 0.111406 -0.231571 -0.295680 -0.298161 0.243655 0.245100 0.346826 0.239704 0.239837 0.230748 0.230842 0.233206 0.251611 0.251325 0.00000 -1.54789878e+00 -4.26939793e-02 -8.26144034e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9344 -0.1085 -0.0210 3.9359 -86.6876 -84.0625 -76.1969 2.8486 -0.1634 0.3344 -4.3719 -1.7468 6.1188 2.8486 -0.1634 0.3344 -123.2397 2.4630 -0.1304 20.7660 -22.4225 0.4311 -17.0689 0.9925 0.0774 -1.4802 -5060.2535 -386.5496 -312.3324 62.1804 -8.4951 -7.3062 0.3002 -2.5276 2.7029 -826.2036 -811.4658 -127.7673 0.6310 0.7229 1.9692 0 -605.2627335 5.858E-9 1.821E-4 -3.2504269,-1.298722,4.5491489,2.1178467,-0.1214675,0.2486285 C01 [X(C10H10N4)] -1.5478988 -0.042694 -0.0082614 @ 0.000352766 -0.000324774 0.000040577 -0.000026177 -0.000351537 0.000000973 0.000633975 -0.000088885 0.000005117 -0.000002027 0.000438752 -0.000005771 -0.000460093 0.000295898 -0.000001359 0.000190264 0.000055439 -0.000024690 0.000029927 0.000028071 -0.000053704 0.000033143 -0.000044136 0.000076828 -0.000051534 -0.000013454 -0.000039846 -0.000026924 -0.000006568 0.000054974 -0.000252322 0.000540568 0.000029876 -0.000035117 -0.000015654 -0.000010796 0.000173270 -0.000081736 -0.000008322 -0.000651138 -0.000458331 -0.000010720 0.000042914 -0.000066904 0.000033954 0.000067890 -0.000025492 -0.000071005 -0.000055746 0.000068997 -0.000030913 -0.000020412 0.000002253 0.000044353 -0.000020617 0.000001794 -0.000040287 -0.000011306 0.000000181 0.000030726 -0.000009654 -0.000002461 -0.000027000 0.000028360 0.000002341 0.000000377 -0.000000709 0.000012705 0.000003476 0.000071266 0.000032934 0.000003183 176.13379999999995 AuxInfo=1/0/N:12,9,10,7,8,5,13,14,6,11,4,1,2,3/E:(2,3)(4,5)(7,8)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.2,13.2,14.2/rA:24NN2N2N2CC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s5;s6;s6;s7;s8;s1s2s3;s9s10;s2s4;s3s4;s5;s5;s1;s7;s8;s9;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000019954 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H10N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.13379999999995 0 1 AuxInfo=1/0/N:12,9,10,7,8,5,13,14,6,11,4,1,2,3/E:(2,3)(4,5)(7,8)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.2,13.2,14.2/rA:24NN2N2N2CC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s5;s6;s6;s7;s8;s1s2s3;s9s10;s2s4;s3s4;s5;s5;s1;s7;s8;s9;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1118.inp" -scrdir="/scratch/" chk=000019954-Freq.chk nprocshared=8 mem=31GB #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 000019954 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 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 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| 0.000646 0.000183 0.070801 0.027478 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.417386e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 774.7730295753 160 376 160 49 49 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 24 24 24 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 0 0 0 0 176.13379999999995 AuxInfo=1/0/N:12,9,10,7,8,5,13,14,6,11,4,1,2,3/E:(2,3)(4,5)(7,8)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.2,13.2,14.2/rA:24NN2N2N2CC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s5;s6;s6;s7;s8;s1s2s3;s9s10;s2s4;s3s4;s5;s5;s1;s7;s8;s9;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.359756 0.000000 2.345930 2.456066 0.000000 4.113140 2.438927 2.437226 0.000000 1.480309 2.834930 3.741577 5.088428 0.000000 2.462907 4.328530 4.788205 6.475092 1.521046 0.000000 3.318978 5.202286 5.508142 7.270583 2.553050 1.418112 0.000000 3.309932 5.170747 5.485137 7.233241 2.552383 1.418159 2.442947 0.000000 4.555242 6.570130 6.686279 8.594028 3.854184 2.459430 1.413271 2.823677 0.000000 4.548679 6.545145 6.667291 8.562372 3.853823 2.459648 2.824113 1.413170 2.446714 0.000000 1.362045 1.385813 1.388364 2.751160 2.503162 3.764953 4.594340 4.570892 5.880412 5.862082 0.000000 5.061271 7.148297 7.197233 9.172606 4.364512 2.843550 2.449500 2.449222 1.414352 1.414409 6.422157 0.000000 3.557694 1.359371 2.733848 1.370112 4.192306 5.676594 6.518865 6.481338 7.890003 7.858955 2.305574 8.481605 0.000000 3.547866 2.737543 1.355547 1.374397 4.810081 6.009822 6.747445 6.716576 7.978189 7.952022 2.307107 8.517642 2.296902 0.000000 2.116589 2.805027 4.094701 5.116206 1.106300 2.179485 2.714029 3.421539 4.104553 4.603874 2.806371 4.877922 4.104918 5.015791 0.000000 2.114183 2.765626 4.081012 5.083270 1.105942 2.179750 3.419636 2.716776 4.602265 4.106309 2.785808 4.877897 4.064969 4.993435 1.771261 0.000000 1.022244 3.271601 2.476690 4.658414 2.176818 2.572317 3.250694 3.254172 4.291544 4.294221 2.039066 4.730502 4.343562 3.818528 2.888126 2.899730 0.000000 3.403291 5.025670 5.404210 7.018668 2.754690 2.178612 1.096966 3.437211 2.178609 3.921067 4.504466 3.442672 6.272174 6.557733 2.509024 3.740254 3.441123 0.000000 3.386920 4.966850 5.361745 6.949068 2.753065 2.178342 3.437005 1.096956 3.920623 2.178580 4.461170 3.442514 6.202022 6.500452 3.743009 2.513680 3.446298 4.343275 0.000000 5.369808 7.335122 7.393793 9.299534 4.729159 3.449601 2.177412 3.919283 1.095618 3.440625 6.645908 2.180058 8.623511 8.667628 4.806754 5.550239 5.074512 2.506153 5.016222 0.000000 5.359815 7.295151 7.363191 9.247367 4.728476 3.449765 3.919701 2.177349 3.440704 1.095601 6.616954 2.180261 8.572813 8.624704 5.552460 4.809183 5.078501 5.016647 2.506212 4.347795 0.000000 6.121738 8.239492 8.201407 10.233969 5.460215 3.939250 3.442792 3.442667 2.180855 2.181058 7.483495 1.095704 9.568933 9.535599 5.953550 5.953543 5.725543 4.348014 4.348113 2.512754 2.513290 0.000000 4.443239 2.092569 3.828534 2.103810 4.821285 6.340167 7.184786 7.144150 8.576053 8.541961 3.298207 9.180313 1.094699 3.290774 4.595907 4.550820 5.308931 6.903012 6.827047 9.302035 9.245928 10.275323 0.000000 4.429645 3.832055 2.090956 2.107756 5.779606 6.878827 7.561109 7.531324 8.724756 8.698871 3.300611 9.242153 3.290006 1.094528 6.024331 6.005673 4.513520 7.372316 7.317214 9.377634 9.334742 10.219798 4.191946 0.000000 C10H10N4 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 0 0 0 0 176.13379999999995 AuxInfo=1/0/N:12,9,10,7,8,5,13,14,6,11,4,1,2,3/E:(2,3)(4,5)(7,8)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.2,13.2,14.2/rA:24NN2N2N2CC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s5;s6;s6;s7;s8;s1s2s3;s9s10;s2s4;s3s4;s5;s5;s1;s7;s8;s9;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.5164788 0.2669127 0.2646667 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= 5460 NPrTT= 28290 LenC2= 4920 LenP2D= 16786. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.14D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 157 157 157 157 157 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -605.092897706562 -605.130593496284 -0.037695789722 -605.241977544981 -0.111384048697 -605.242521213696 -0.000543668715 -605.260752720360 -0.018231506663 -605.262516467631 -0.001763747271 -605.262665411206 -0.000148943575 -605.262683086977 -0.000017675771 -605.262684641489 -0.000001554512 -605.262732090516 -0.000047449028 -605.262732206141 -0.000000115625 -605.262732252486 -0.000000046345 -605.262732350645 -0.000000098159 -605.262732353832 -0.000000003186 -605.262732354262 -0.000000000430 -605.262732354295 -0.000000000033 -605.262732354294 0.000000000001 -605.262732354 17 6.023803750466e+02 -2.957243903399e+03 9.748277664224e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85138102. IVT= 97902 IEndB= 97902 NGot= 4160749568 MDV= 4077698027 LenX= 4077698027 LenY= 4077671986 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= 12880 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 4160749164 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047457. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.25D-15 1.33D-09 XBig12= 3.93D+02 1.28D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.25D-15 1.33D-09 XBig12= 1.42D+02 2.80D+00. 72 vectors produced by pass 2 Test12= 7.25D-15 1.33D-09 XBig12= 1.04D+00 1.80D-01. 72 vectors produced by pass 3 Test12= 7.25D-15 1.33D-09 XBig12= 1.73D-03 9.94D-03. 54 vectors produced by pass 4 Test12= 7.25D-15 1.33D-09 XBig12= 4.00D-07 9.57D-05. 11 vectors produced by pass 5 Test12= 7.25D-15 1.33D-09 XBig12= 3.19D-11 9.75D-07. 2 vectors produced by pass 6 Test12= 7.25D-15 1.33D-09 XBig12= 3.68D-15 7.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 355 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.915 11.531 95.287 -0.578 -0.039 100.090 355.074 32.611 186.775 -1.793 -0.250 196.905 (Enter /mnt/data/applications/G09/g09/l716.exe) PT669.300S 2017-04-27T04:53:12.000+02:00 -14.04183 -14.01607 -14.01464 -14.00673 -10.01898 -9.97839 -9.97822 -9.95021 -9.93153 -9.92076 -9.92069 -9.92048 -9.92026 -9.92009 -0.95251 -0.88214 -0.83239 -0.80998 -0.78828 -0.71301 -0.68828 -0.64797 -0.62400 -0.59478 -0.56041 -0.54680 -0.52023 -0.49795 -0.47345 -0.43692 -0.43462 -0.42161 -0.41432 -0.41099 -0.38743 -0.37957 -0.37512 -0.37262 -0.33602 -0.31807 -0.31655 -0.30957 -0.30768 -0.29595 -0.24098 -0.23984 -0.21752 -0.21581 -0.21453 -0.08421 -0.06292 -0.05556 -0.05000 0.05619 0.06939 0.07276 0.08314 0.09310 0.11559 0.12459 0.12741 0.13451 0.14126 0.14318 0.14859 0.15711 0.16029 0.17429 0.19537 0.20532 0.20826 0.23111 0.23286 0.24701 0.25479 0.26066 0.26606 0.27382 0.27833 0.28857 0.29374 0.29950 0.31794 0.32062 0.32448 0.32814 0.34148 0.34228 0.35074 0.35819 0.36973 0.38399 0.38418 0.38614 0.39660 0.40341 0.41462 0.42331 0.43808 0.45162 0.46987 0.48004 0.49560 0.51995 0.54350 0.55230 0.56694 0.58882 0.59906 0.60654 0.60873 0.62516 0.63969 0.65100 0.65212 0.67438 0.68599 0.70482 0.72988 0.74769 0.76710 0.79058 0.80490 0.84789 0.87001 0.89432 0.90503 0.91714 0.94972 0.97034 1.01496 1.04318 1.09036 1.09681 1.09905 1.14004 1.14970 1.19025 1.22106 1.25391 1.28781 1.34401 1.36649 1.42160 1.45193 1.49751 22.31508 22.39473 22.44277 22.45087 22.51761 22.53822 22.60088 22.64644 22.65212 22.76320 31.44992 31.46782 31.49682 31.51845 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 21 22 23 24 N N N N C C C C C C C C C C H H H H H H H H H H -0.341378 -0.059617 -0.071142 -0.032477 -0.468313 0.387188 -0.384427 -0.383655 -0.222484 -0.222502 0.111393 -0.231582 -0.295682 -0.298162 0.243651 0.245096 0.346828 0.239701 0.239833 0.230758 0.230831 0.233210 0.251609 0.251323 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 N N N N C C C C C C C C C C 0.005449 -0.059617 -0.071142 -0.032477 0.020434 0.387188 -0.144726 -0.143822 0.008274 0.008329 0.111393 0.001628 -0.044073 -0.046839 0.00000 1.54814737e+00 3.26210597e-02 -8.67516009e-03 2.01915068e+02 1.15314018e+01 9.52869226e+01 -5.77572960e-01 -3.93686755e-02 1.00090112e+02 -24.2427 -6.3326 0.0008 0.0008 0.0009 4.9586 9.8232 23.2404 62.5480 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 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|A|A|A|A|A|A|A|A|A|A|A|A -23.7255 23.2172 62.5248 103.9350 153.8559 196.6046 243.7324 314.8084 356.0494 401.5535 416.5177 526.1860 532.4758 538.6633 580.8884 616.9549 635.5976 670.2775 705.3255 760.0909 803.6580 807.1426 856.1241 872.6752 917.7295 934.6722 935.4072 943.4169 979.0225 980.2807 990.5283 1000.0529 1025.7565 1079.3389 1087.7263 1100.6093 1130.5803 1174.3337 1187.8819 1210.9695 1219.6682 1247.8937 1322.7790 1324.8371 1355.1039 1375.2257 1384.0060 1393.2305 1439.7893 1463.8685 1483.0250 1488.6171 1494.5276 1563.6385 1594.7989 1616.0294 2995.0701 3042.7625 3122.4838 3123.4431 3137.1299 3149.6753 3155.6349 3162.0965 3166.2914 3557.2398 3.9779 4.6110 5.2482 6.0529 6.3282 6.0447 5.0555 2.2179 3.3409 2.8011 4.5996 3.4670 1.9676 6.7847 1.3768 6.3289 6.4579 9.0482 1.8389 1.8212 8.8058 4.7744 1.2448 4.1334 3.3536 1.5296 2.0875 1.6253 1.3906 1.4747 6.2946 1.3168 2.2318 5.7835 1.5244 4.0581 4.7919 1.0541 1.1172 1.1109 2.4461 4.8844 1.6471 1.2735 1.6425 1.4386 8.3798 1.5780 2.1708 2.9677 1.7133 1.3259 3.4448 7.3040 6.0872 6.1771 1.0594 1.1037 1.0859 1.0885 1.0915 1.0961 1.0915 1.0951 1.1016 1.0777 0.0013 0.0015 0.0121 0.0385 0.0883 0.1377 0.1769 0.1295 0.2495 0.2661 0.4701 0.5656 0.3287 1.1599 0.2737 1.4193 1.5371 2.3951 0.5390 0.6199 3.3509 1.8326 0.5375 1.8547 1.6641 0.7873 1.0762 0.8523 0.7853 0.8350 3.6387 0.7759 1.3835 3.9697 1.0626 2.8962 3.6088 0.8564 0.9288 0.9598 2.1440 4.4815 1.6980 1.3169 1.7771 1.6031 9.4571 1.8046 2.6514 3.7470 2.2202 1.7312 4.5334 10.5217 9.1217 9.5046 5.5991 6.0203 6.2381 6.2568 6.3292 6.4068 6.4037 6.4517 6.5070 8.0346 0.5197 0.1575 0.0091 1.6573 1.0463 0.2815 0.7923 1.7789 0.8188 0.0564 3.7731 36.9358 30.5685 7.8703 47.0855 0.2645 0.0416 6.3980 52.9119 52.0171 21.4305 2.0710 0.2538 0.1814 13.9617 11.1147 18.3012 3.3261 0.0315 0.0132 0.5638 0.2992 9.0080 16.0891 8.2375 3.6261 7.7034 0.0212 0.9850 0.3335 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