Gaussian 09 GINC-KIMIK2024 CBGUSER 000139601 EM64L-G09RevD.01 15-Jul-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 148.12040000000002 0 1 AuxInfo=1/0/N:9,12,10,11,7,8,6,4,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2/rA:22NN2C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:s1;;s1s3;s3;s2s3;s5;s5;s4;s7;s8;s10s11;s6;s1;s7;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29228.inp" -scrdir="/scratch/" chk=000139601.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000139601 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 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 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 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 (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 1 1 1 2 3 3 3 4 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 2 4 14 6 4 5 6 9 7 8 13 10 15 11 16 17 18 19 12 20 12 21 22 1.344 1.364 1.0127 1.3357 1.3707 1.4357 1.4046 1.4744 1.3949 1.395 1.081 1.3948 1.0875 1.3949 1.0875 1.095 1.0948 1.0949 1.3949 1.0861 1.3949 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 1 4 4 5 1 1 3 3 3 7 2 2 3 5 5 10 5 5 11 4 4 4 17 17 18 7 7 12 8 8 12 10 10 11 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 4 14 14 6 5 6 6 3 9 9 7 8 8 3 13 13 10 15 15 11 16 16 17 18 19 18 19 19 12 20 20 12 21 21 11 22 22 113.8341 118.1332 128.0327 103.1144 124.4477 104.793 130.7593 105.6949 121.5879 132.7172 120.0032 120.0001 119.9967 112.5636 118.6672 128.7692 120.0071 120.9393 119.0537 119.9963 120.9437 119.0601 111.886 110.5464 110.5456 107.7517 107.7479 108.225 119.9948 120.0157 119.9895 119.9977 120.0123 119.99 120.0076 119.9959 119.9965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 14 2 2 14 14 1 1 5 5 6 6 4 4 6 6 4 4 5 5 1 1 1 3 3 3 3 3 8 8 3 3 7 7 5 5 15 15 5 5 16 16 7 7 20 20 8 8 21 21 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 2 2 4 4 4 4 6 6 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 6 6 3 9 3 9 3 13 1 9 1 9 7 8 7 8 2 13 2 13 17 18 19 17 18 19 10 15 10 15 11 16 11 16 12 20 12 20 12 21 12 21 11 22 11 22 10 22 10 22 0.0159 179.9882 -0.0262 179.9775 -179.9953 0.0085 0.0007 179.9785 -179.9581 0.0376 0.024 -179.9803 -90.025 89.9789 89.9978 -89.9983 -0.0161 -179.9911 179.9644 -0.0105 -0.0977 119.999 -120.1889 179.9073 -59.9961 59.816 -179.9873 0.0106 0.0088 -179.9933 179.9917 -0.0171 -0.0044 179.9868 -0.0091 179.9981 179.9929 0.0001 0.0003 179.9891 -179.991 -0.0022 0.0051 -179.9926 179.9979 0.0002 -0.0007 179.997 -179.9895 0.0082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 132 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 4078 LenP2D= 14556. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.04D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01104 0.01615 0.01726 0.01943 0.02001 0.02127 0.02129 0.02146 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02160 0.02235 0.02322 0.07333 0.07411 0.13384 0.15995 0.16000 0.16000 0.16000 0.16000 0.16000 0.16012 0.16153 0.16283 0.17783 0.22000 0.22018 0.23653 0.24111 0.24987 0.25000 0.32605 0.34256 0.34261 0.34353 0.35100 0.35119 0.35268 0.35278 0.35302 0.35756 0.36116 0.40115 0.42176 0.42471 0.42879 0.43600 0.45619 0.46468 0.46479 0.46576 0.48874 0.51041 0.52887 0.60437 RFO step: Lambda=-4.23117955D-07. 1 2 3 0.00149131 0.00000109 0.00000000 0.00000058 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.62630 2.62109 1.92406 2.58456 2.66879 2.81475 2.70892 2.84049 2.68526 2.68526 2.05726 2.67105 2.07127 2.67104 2.07127 2.08753 2.08782 2.08779 2.67237 2.07123 2.67237 2.07123 2.07090 1.98665 2.07024 2.22629 1.79918 2.21129 1.83596 2.23594 1.84150 2.14827 2.29341 2.10778 2.10779 2.06762 1.96149 2.08627 2.23543 2.10847 2.07789 2.09681 2.10847 2.07789 2.09680 1.94628 1.94008 1.93996 1.88312 1.88315 1.86805 2.09757 2.09081 2.09480 2.09757 2.09081 2.09479 2.08666 2.09826 2.09826 0.00007 -3.14159 -0.00005 -3.14155 -3.14157 0.00011 -0.00006 3.14158 -3.14159 -0.00010 0.00001 3.14150 -1.57177 1.57068 1.56982 -1.57092 0.00003 3.14157 -3.14155 -0.00001 -0.00197 2.10020 -2.10411 3.13975 -1.04127 1.03761 3.14058 -0.00702 -0.00185 3.13374 -3.14058 0.00704 0.00185 -3.13373 -0.00013 3.13949 -3.13566 0.00397 0.00013 -3.13948 3.13564 -0.00397 0.00214 3.14076 -3.13748 0.00113 -0.00215 -3.14076 3.13747 -0.00114 0.00008 -0.00015 -0.00004 -0.00019 -0.00006 -0.00010 0.00015 0.00004 0.00002 0.00002 -0.00001 0.00006 -0.00001 0.00006 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00009 0.00007 -0.00003 0.00017 -0.00007 -0.00010 0.00004 0.00004 -0.00008 0.00000 0.00000 -0.00001 0.00004 -0.00005 0.00002 0.00001 0.00005 -0.00007 0.00001 0.00005 -0.00007 0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00001 0.00002 -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 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00059 -0.00043 -0.00008 -0.00004 -0.00020 -0.00018 -0.00020 0.00026 0.00001 0.00001 -0.00002 0.00011 -0.00010 0.00011 -0.00010 -0.00020 -0.00009 -0.00009 -0.00006 -0.00004 -0.00006 -0.00004 -0.00005 0.00002 -0.00041 0.00038 -0.00036 0.00079 -0.00006 -0.00072 0.00015 0.00022 -0.00037 0.00001 0.00002 -0.00002 0.00025 -0.00021 -0.00004 0.00000 -0.00007 0.00007 0.00000 -0.00007 0.00007 0.00024 0.00003 0.00003 -0.00013 -0.00013 -0.00006 0.00001 0.00013 -0.00014 0.00001 0.00013 -0.00014 0.00001 0.00000 0.00000 0.00003 0.00002 -0.00003 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00029 0.00024 -0.00031 0.00022 0.00000 0.00000 0.00002 0.00002 -0.00004 -0.00002 -0.00006 -0.00002 0.00000 -0.00004 0.00067 0.00066 0.00016 0.00014 -0.00067 -0.00066 -0.00016 -0.00014 -0.00008 -0.00001 -0.00006 0.00001 0.00007 0.00001 0.00006 -0.00001 -0.00001 0.00010 -0.00007 0.00003 0.00001 -0.00010 0.00008 -0.00003 -0.00002 -0.00011 -0.00001 -0.00025 0.00007 -0.00014 0.00046 -0.00013 0.00002 0.00002 0.00002 -0.00002 0.00007 -0.00002 0.00007 0.00018 0.00007 0.00007 0.00010 0.00003 0.00010 0.00003 0.00005 -0.00012 -0.00023 0.00035 0.00019 0.00041 -0.00022 -0.00019 0.00020 0.00002 -0.00022 -0.00001 -0.00001 0.00002 -0.00005 -0.00010 0.00014 0.00004 0.00039 -0.00043 0.00004 0.00039 -0.00043 -0.00006 -0.00002 -0.00004 -0.00002 -0.00003 0.00018 -0.00011 0.00006 0.00004 -0.00011 0.00006 0.00004 0.00012 -0.00006 -0.00006 -0.00024 -0.00011 0.00019 0.00013 0.00005 -0.00001 0.00019 0.00010 -0.00008 -0.00002 -0.00006 0.00000 -0.00050 0.00019 -0.00052 0.00017 -0.00009 0.00002 -0.00007 0.00004 -0.00007 -0.00016 0.00003 -0.00015 -0.00023 -0.00005 0.00065 0.00085 -0.00003 0.00017 -0.00065 -0.00083 0.00002 -0.00016 0.00017 -0.00007 -0.00003 -0.00027 -0.00016 0.00007 0.00003 0.00026 -0.00031 -0.00043 -0.00007 -0.00019 0.00030 0.00043 0.00006 0.00019 0.00058 -0.00055 -0.00009 -0.00029 -0.00013 -0.00032 0.00027 0.00013 0.00003 0.00003 0.00001 0.00009 -0.00003 0.00010 -0.00003 -0.00002 -0.00002 -0.00002 0.00004 -0.00001 0.00004 -0.00001 0.00000 -0.00010 -0.00064 0.00073 -0.00017 0.00120 -0.00029 -0.00092 0.00035 0.00024 -0.00059 0.00000 0.00001 0.00000 0.00020 -0.00031 0.00010 0.00004 0.00033 -0.00036 0.00004 0.00033 -0.00036 0.00017 0.00001 -0.00001 -0.00015 -0.00016 0.00012 -0.00010 0.00019 -0.00010 -0.00010 0.00019 -0.00009 0.00013 -0.00006 -0.00006 -0.00021 -0.00009 0.00017 0.00012 0.00004 -0.00001 0.00017 0.00008 -0.00008 -0.00004 -0.00005 0.00000 -0.00079 0.00043 -0.00083 0.00039 -0.00008 0.00002 -0.00004 0.00006 -0.00011 -0.00018 -0.00003 -0.00017 -0.00024 -0.00008 0.00132 0.00150 0.00013 0.00031 -0.00132 -0.00149 -0.00013 -0.00030 0.00009 -0.00008 -0.00010 -0.00027 -0.00009 0.00008 0.00009 0.00026 -0.00031 -0.00033 -0.00014 -0.00016 0.00031 0.00033 0.00014 0.00016 2.62688 2.62055 1.92396 2.58427 2.66866 2.81443 2.70919 2.84062 2.68529 2.68529 2.05727 2.67114 2.07124 2.67114 2.07124 2.08751 2.08780 2.08776 2.67241 2.07121 2.67241 2.07121 2.07090 1.98656 2.06960 2.22703 1.79901 2.21249 1.83567 2.23502 1.84185 2.14851 2.29282 2.10778 2.10779 2.06761 1.96169 2.08596 2.23553 2.10851 2.07822 2.09645 2.10851 2.07822 2.09644 1.94646 1.94009 1.93996 1.88296 1.88299 1.86817 2.09748 2.09100 2.09470 2.09748 2.09101 2.09470 2.08678 2.09820 2.09820 -0.00014 3.14150 0.00012 -3.14142 -3.14154 0.00011 0.00011 -3.14153 3.14151 -0.00014 -0.00004 3.14150 -1.57255 1.57111 1.56899 -1.57053 -0.00005 -3.14159 3.14159 0.00005 -0.00208 2.10002 -2.10413 3.13958 -1.04150 1.03753 -3.14129 -0.00551 -0.00172 3.13406 3.14129 0.00554 0.00172 -3.13403 -0.00004 3.13941 -3.13576 0.00370 0.00005 -3.13940 3.13573 -0.00372 0.00183 3.14042 -3.13762 0.00097 -0.00183 -3.14042 3.13761 -0.00098 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000189 0.000044 0.006636 0.001491 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.171537e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 3 3 3 4 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 2 4 14 6 4 5 6 9 7 8 13 10 15 11 16 17 18 19 12 20 12 21 22 1.3898 1.387 1.0182 1.3677 1.4123 1.4895 1.4335 1.5031 1.421 1.421 1.0887 1.4135 1.0961 1.4135 1.0961 1.1047 1.1048 1.1048 1.4142 1.096 1.4142 1.096 1.0959 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0|-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 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 2 2 4 1 4 4 5 1 1 3 3 3 7 2 2 3 5 5 10 5 5 11 4 4 4 17 17 18 7 7 12 8 8 12 10 10 11 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 4 14 14 6 5 6 6 3 9 9 7 8 8 3 13 13 10 15 15 11 16 16 17 18 19 18 19 19 12 20 20 12 21 21 11 22 22 113.8269 118.6158 127.5573 103.0855 126.6974 105.1926 128.1099 105.51 123.087 131.403 120.767 120.7673 118.4657 112.385 119.5345 128.0805 120.8065 119.0544 120.1382 120.8065 119.0546 120.138 111.5139 111.1585 111.1518 107.8946 107.8966 107.0312 120.1822 119.7947 120.0231 120.1822 119.7948 120.0229 119.5568 120.2215 120.2216 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 4 14 2 2 14 14 1 1 5 5 6 6 4 4 6 6 4 4 5 5 1 1 1 3 3 3 3 3 8 8 3 3 7 7 5 5 15 15 5 5 16 16 7 7 20 20 8 8 21 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 2 2 4 4 4 4 6 6 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 6 6 3 9 3 9 3 13 1 9 1 9 7 8 7 8 2 13 2 13 17 18 19 17 18 19 10 15 10 15 11 16 11 16 12 20 12 20 12 21 12 21 11 22 11 22 10 22 10 0.0039 180.0003 -0.0029 -179.9974 -179.9989 0.0066 -0.0034 -180.0008 180.0002 -0.0059 0.0006 179.9944 -90.0555 89.9933 89.944 -90.0072 0.0018 -180.0011 180.0022 -0.0007 -0.1129 120.3327 -120.5564 179.8942 -59.6602 59.4506 -180.0582 -0.4021 -0.1059 179.5502 180.0582 0.4031 0.1059 -179.5492 -0.0077 179.8797 -179.6601 0.2273 0.0077 -179.8791 179.6591 -0.2277 0.1229 179.9521 -179.7643 0.065 -0.1229 -179.9521 179.7637 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.12040000000002 AuxInfo=1/0/N:9,12,10,11,7,8,6,4,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2/rA:22NN2C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:s1;;s1s3;s3;s2s3;s5;s5;s4;s7;s8;s10s11;s6;s1;s7;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.344041 0.000000 2.179636 2.279657 0.000000 1.363954 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0.04810 0.69428 3.53636 0.99574 -0.00162 -0.16090 -0.25438 2.24103 -0.07832 -0.10118 -0.00006 0.04290 -0.10274 0.03706 0.00234 0.07622 -0.05946 -0.01253 0.01016 0.00085 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 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 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.15919 0.83103 0.84165 0.70231 1.01673 0.94984 1.14370 0.19621 0.11843 0.43799 1.15993 0.83019 0.90520 0.76619 1.09969 0.85379 0.91690 0.18555 -0.00290 0.29707 1.17414 0.81391 0.74722 0.41108 0.93297 0.90678 0.85960 -0.12497 -0.05652 0.27596 1.17430 0.81403 0.76092 0.27782 0.82508 0.93847 0.84451 -0.03292 -0.05924 0.20463 1.17427 0.81383 0.75657 0.40942 0.92827 0.78168 0.93349 -0.15223 0.20922 -0.20621 1.17430 0.81409 0.76390 0.50761 0.84675 0.96826 0.82466 0.11831 0.20888 0.24101 1.17437 0.81395 0.75353 0.53745 0.92896 0.76356 0.93807 0.08422 0.24445 0.18332 1.17437 0.81395 0.75353 0.53758 0.92891 0.76353 0.93802 0.08433 0.24446 0.18323 1.17411 0.81434 0.72419 0.68994 0.94258 0.88065 0.94529 0.22412 0.14869 0.23190 1.17438 0.81412 0.75682 0.49995 0.92918 0.75609 0.93963 0.01219 0.24176 0.09647 1.17438 0.81412 0.75683 0.49994 0.92914 0.75608 0.93966 0.01215 0.24179 0.09657 1.17438 0.81414 0.75543 0.51580 0.94441 0.76142 0.91982 0.15254 0.24217 -0.02976 0.51814 0.20912 0.49719 0.18074 0.51916 0.22905 0.51914 0.22910 0.51350 0.26986 0.51060 0.23352 0.51057 0.23356 0.52088 0.24733 0.52093 0.24722 0.52070 0.24590 -0.6479 -3.0041 0.0001 3.0732 -65.7286 -70.3684 -66.3308 -10.1876 0.0012 -0.0026 1.7473 -2.8924 1.1451 -10.1876 0.0012 -0.0026 -15.8242 7.0801 0.0067 9.5227 -38.8175 0.0010 -12.6372 1.6760 -0.0032 0.0028 -1889.4161 -451.9386 -300.4594 -127.9927 0.0206 -0.5389 0.0053 0.0070 -0.0211 -463.2962 -385.6988 -141.8440 -0.0267 -0.0073 3.9611 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.12040000000002 AuxInfo=1/0/N:9,12,10,11,7,8,6,4,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2/rA:22NN2C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:s1;;s1s3;s3;s2s3;s5;s5;s4;s7;s8;s10s11;s6;s1;s7;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.389780 0.000000 2.228438 2.327828 0.000000 1.387024 2.326536 1.412263 0.000000 3.681212 3.767602 1.489501 2.593692 0.000000 2.159341 1.367689 1.433499 2.260641 2.628517 0.000000 4.565580 4.645173 2.530459 3.484460 1.420978 3.518127 0.000000 4.565399 4.645424 2.530464 3.484034 1.420979 3.518564 2.441961 0.000000 2.541560 3.751271 2.657387 1.503124 3.297143 3.747542 3.979768 3.978832 0.000000 5.928786 6.005660 3.830017 4.773915 2.464609 4.811114 1.413457 2.822371 5.060390 0.000000 5.928645 6.005853 3.830019 4.773602 2.464608 4.811432 2.822371 1.413455 5.059653 2.443904 0.000000 6.509288 6.586864 4.341667 5.307247 2.852166 5.347266 2.451030 2.451030 5.525847 1.414157 1.414158 0.000000 3.196563 2.126897 2.272694 3.324690 3.040593 1.088658 3.785893 3.786681 4.789147 4.936658 4.937262 5.427029 0.000000 1.018166 2.079317 3.223319 2.163827 4.644145 3.120611 5.488886 5.488615 2.864154 6.847852 6.847634 7.439745 4.106435 0.000000 4.424011 4.495901 2.734229 3.507359 2.175616 3.529567 1.096070 3.433955 4.045107 2.180583 3.918424 3.444505 3.831940 5.282438 0.000000 4.423685 4.496361 2.734239 3.506615 2.175619 3.530337 3.433956 1.096070 4.043485 3.918424 2.180581 3.444505 3.833316 5.281944 4.336958 0.000000 2.668817 4.038084 3.526179 2.167383 4.357784 4.376870 5.029406 5.029447 1.104672 6.137515 6.137547 6.626522 5.460246 2.572655 4.980844 4.980930 0.000000 3.269911 4.377897 3.020510 2.163069 3.342315 4.217866 4.177435 3.619322 1.104824 5.054611 4.603711 5.240203 5.193549 3.628622 4.507388 3.548011 1.786325 0.000000 3.271056 4.378559 3.019257 2.162972 3.339704 4.217477 3.618058 4.173196 1.104808 4.601699 5.050178 5.236730 5.192921 3.630542 3.548659 4.502749 1.786335 1.776586 0.000000 6.704861 6.777460 4.705830 5.584879 3.453930 5.619473 2.176871 3.918405 5.803434 1.096047 3.438734 2.179959 5.702044 7.592611 2.508403 5.014449 6.836990 5.888295 5.187870 0.000000 6.704644 6.777766 4.705835 5.584409 3.453931 5.619959 3.918404 2.176872 5.802298 3.438733 1.096047 2.179958 5.702972 7.592265 5.014449 2.508402 6.837049 5.189024 5.883320 4.346967 0.000000 7.600764 7.676476 5.437539 6.382240 3.948038 6.422574 3.444781 3.444782 6.513164 2.181942 2.181945 1.095872 6.445126 8.523972 4.350996 4.350996 7.603807 6.168445 6.164904 2.514163 2.514164 0.000000 2.1197590 0.5592770 0.5277386 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= 139 139 139 139 139 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 4059 LenP2D= 14431. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.16D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -495.679190481290 -495.737372567138 -0.058182085848 -495.836560682622 -0.099188115483 -495.601241631773 0.235319050848 -495.845344296382 -0.244102664609 -495.871261515823 -0.025917219441 -495.871575587125 -0.000314071302 -495.871604555881 -0.000028968756 -495.871606263597 -0.000001707716 -495.871488362933 0.000117900664 -495.871488530763 -0.000000167830 -495.871488578659 -0.000000047895 -495.871488674031 -0.000000095373 -495.871488689239 -0.000000015208 -495.871488689432 -0.000000000193 -495.871488689510 -0.000000000078 -495.871488689522 -0.000000000012 -495.871488690 17 4.943295959830e+02 -2.433312551555e+03 8.030257949649e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.54903818e-01 -1.18190058e+00 4.92117040e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.025537718 -0.023037093 -0.000038160 0.026028178 0.024486466 0.000022322 -0.000224086 0.005556633 -0.000021958 0.014407872 -0.024232432 0.000025601 -0.004548508 0.005295464 0.000036439 -0.015163981 0.034529874 0.000028776 -0.004410571 -0.000641071 -0.012972955 -0.004462217 -0.000669211 0.012907997 -0.003884143 -0.008501340 -0.000019523 -0.006015720 -0.000690432 -0.009588210 -0.005895405 -0.000688131 0.009510064 -0.013829420 -0.001035323 0.000031223 -0.003622872 0.004764961 -0.000010290 0.003021450 -0.004637028 -0.000003386 0.005379250 0.000810462 -0.003201888 0.005360286 0.000811632 0.003176607 0.005343605 -0.002947819 -0.000004818 -0.004548557 -0.004178661 0.003791235 -0.004537115 -0.004148128 -0.003749778 -0.003505479 -0.000212766 -0.005844353 -0.003551907 -0.000213685 0.005920989 -0.006878379 -0.000422372 0.000004065 0.034529874 0.009609700 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -495.883530358814 -495.883557893081 -0.000027534267 -495.883547735498 0.000010157583 -495.883559586087 -0.000011850589 -495.883560043719 -0.000000457632 -495.883560053594 -0.000000009875 -495.883560054789 -0.000000001195 -495.883560054854 -0.000000000065 -495.883560054869 -0.000000000015 -495.883560054850 0.000000000019 -495.883560055 10 4.933578305475e+02 -2.404517751037e+03 7.892500120528e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 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 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 -14.063246 -14.013975 -9.946089 -9.918524 -9.911922 -9.910591 -9.907134 -9.906919 -9.906706 -9.905167 -9.905156 -9.901897 -0.951929 -0.778131 -0.751978 -0.726310 -0.675140 -0.673331 -0.640657 -0.564999 -0.544132 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22.466709 22.552138 22.560368 22.592648 22.621372 22.667054 22.670248 22.719452 22.776941 31.426330 31.494449 22.045275 22.049471 15.956287 15.954973 15.954274 15.956237 15.956278 15.955485 15.956531 15.954454 15.955353 15.953605 1.912172 1.497778 1.911232 1.657118 1.639317 1.607290 1.600782 1.535634 1.554142 1.450099 1.514818 1.259329 1.287626 1.406819 1.203419 1.217258 1.452469 1.194164 1.186854 1.374398 1.218798 1.241811 1.051373 1.479130 1.351255 1.704322 1.189626 1.415303 1.446146 1.470212 1.378263 1.452350 1.935568 1.648215 1.330287 1.150909 1.697774 1.145675 1.047063 1.164781 1.233590 1.126639 1.827244 1.258594 1.269260 1.129939 1.052319 1.093332 1.677796 1.273930 0.843764 1.510964 1.150018 1.193256 1.665651 1.317686 1.300735 1.403112 1.642942 2.053607 1.681185 1.391352 1.915902 1.603507 2.069135 1.812765 1.929596 1.591663 1.407675 1.632556 1.739362 2.074059 1.805182 2.494907 1.847101 1.863653 2.170009 2.212150 2.071409 2.619790 1.986447 2.320106 2.013350 1.953568 1.702932 2.215262 3.107345 2.073551 1.998578 3.224759 2.227981 2.700840 2.177875 2.639937 2.720307 2.872839 2.970523 2.978779 2.985103 2.970646 2.913606 2.966963 2.827592 2.621893 2.736243 2.671417 2.651001 2.944394 2.533404 2.982195 2.657357 2.696728 2.662974 3.665653 3.662109 2.941505 57.413472 57.409915 57.406559 57.409100 57.402725 57.389193 57.396769 57.395282 57.387456 57.382025 80.094306 80.047989 4.933578305475D+02 PT540.900S 2017-07-15T06:05:07.000+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 N N C C C C C C C C C C H H H H H H H H H H -0.397081 -0.011610 0.059821 0.252403 0.351673 -0.467785 -0.421882 -0.421904 -0.775820 -0.220591 -0.220659 -0.250334 0.272740 0.322071 0.251783 0.251755 0.216638 0.255875 0.255870 0.231792 0.231845 0.233403 0.00000 -9.91059 -9.90713 -9.90692 -9.90671 -9.90517 -9.90516 -9.90190 -0.95193 -0.77813 -0.75198 -0.72631 -0.67514 -0.67333 -0.64066 -0.56500 -0.54413 -0.54389 -0.50984 -0.46344 -0.45291 -0.40972 -0.40785 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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 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 -14.06325 -14.01397 -9.94609 -9.91852 -9.91192 -9.91059 -9.90713 -9.90692 -9.90671 -9.90517 -9.90516 -9.90190 -0.95193 -0.77813 -0.75198 -0.72631 -0.67514 -0.67333 -0.64066 -0.56500 -0.54413 -0.54389 -0.50984 -0.46344 -0.45291 -0.40972 -0.40785 -0.39194 -0.38975 -0.37974 -0.37184 -0.36656 -0.35513 -0.34480 -0.31906 -0.30592 -0.30165 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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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.15926 0.83104 0.83916 0.73034 1.00447 0.93364 1.13688 0.19794 0.14027 0.44761 1.16009 0.83007 0.91242 0.79884 1.07542 0.82540 0.91363 0.19156 0.01853 0.30845 1.17425 0.81402 0.74298 0.46847 0.90504 0.88539 0.84942 -0.12235 -0.05501 0.28391 1.17439 0.81411 0.75883 0.33029 0.81245 0.91981 0.82832 -0.03623 -0.07373 0.21030 1.17437 0.81391 0.75235 0.46774 0.90211 0.77241 0.91922 -0.14133 0.21637 -0.19575 1.17439 0.81414 0.76588 0.52116 0.83457 0.95697 0.80833 0.10018 0.19544 0.25125 1.17442 0.81399 0.75352 0.55640 0.91931 0.75517 0.92852 0.07435 0.25082 0.17438 1.17442 0.81399 0.75352 0.55643 0.91931 0.75517 0.92852 0.07440 0.25081 0.17437 1.17416 0.81436 0.72314 0.70439 0.93646 0.86516 0.93994 0.22279 0.14887 0.23400 1.17442 0.81416 0.75625 0.51442 0.91805 0.75293 0.93144 0.01511 0.24743 0.09179 1.17442 0.81416 0.75625 0.51442 0.91805 0.75294 0.93144 0.01509 0.24744 0.09181 1.17442 0.81418 0.75535 0.53159 0.93710 0.75473 0.90956 0.14712 0.24655 -0.02745 0.51331 0.21780 0.49355 0.18486 0.51513 0.24029 0.51513 0.24030 0.50943 0.27573 0.50636 0.23960 0.50635 0.23958 0.51609 0.25766 0.51609 0.25766 0.51598 0.25541 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 N N C C C C C C C C C C H H H H H H H H H H -0.420605 -0.034412 0.053867 0.261472 0.318611 -0.422315 -0.400890 -0.400940 -0.763283 -0.216026 -0.216028 -0.243149 0.268892 0.321589 0.244586 0.244573 0.214835 0.254043 0.254070 0.226252 0.226251 0.228608 0.00000 -2.59565774e-01 -1.19107334e+00 8.87688820e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6598 -3.0274 0.0002 3.0985 -65.1852 -70.3496 -66.8744 -10.6960 0.0008 -0.0043 2.2845 -2.8798 0.5953 -10.6960 0.0008 -0.0043 -15.9935 4.9301 0.0189 10.3577 -40.6810 -0.0003 -13.9015 1.5696 0.0029 0.0134 -1972.4365 -469.8828 -307.1582 -130.9784 0.0150 7.1457 0.0882 0.0417 0.0323 -491.3209 -406.6239 -147.3769 0.0177 0.0088 6.6872 0 -495.8835601 2.718E-9 9.25E-5 1.698475,-2.1410852,0.4426102,-7.9521876,0.0006297,-0.0031914 C01 [X(C10H10N2)] -0.2595658 -1.1910733 0.0000888 @ -0.000191418 -0.000254237 -0.000005197 -0.000120399 0.000165815 0.000008268 -0.000247478 -0.000313234 0.000000089 0.000248731 0.000249746 0.000005491 0.000093342 0.000029786 0.000000126 0.000226109 0.000030287 -0.000007824 0.000110840 0.000041412 0.000048473 0.000111803 0.000036462 -0.000049243 -0.000071260 0.000009789 0.000001320 -0.000042553 -0.000004863 -0.000086655 -0.000043479 -0.000004767 0.000086373 0.000005790 -0.000000719 0.000000163 0.000033895 0.000004483 -0.000000134 0.000004360 0.000091096 -0.000001403 -0.000052787 -0.000024164 -0.000020766 -0.000053018 -0.000023822 0.000021006 -0.000011836 -0.000019432 -0.000001382 0.000017618 -0.000012861 0.000004576 0.000016058 -0.000011380 -0.000003483 -0.000015451 -0.000000135 0.000012354 -0.000015159 -0.000000237 -0.000012304 -0.000003708 0.000010976 0.000000153 148.12040000000002 AuxInfo=1/0/N:9,12,10,11,7,8,6,4,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2/rA:22NN2C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:s1;;s1s3;s3;s2s3;s5;s5;s4;s7;s8;s10s11;s6;s1;s7;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000139601 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C10H10N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.12040000000002 0 1 AuxInfo=1/0/N:9,12,10,11,7,8,6,4,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2/rA:22NN2C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:s1;;s1s3;s3;s2s3;s5;s5;s4;s7;s8;s10s11;s6;s1;s7;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16154.inp" -scrdir="/scratch/" chk=000139601-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 000139601 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 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 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 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 (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| 0.000352 0.000103 0.017181 0.005193 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.571242e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 626.0263585778 140 328 140 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 22 22 22 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 0 148.12040000000002 AuxInfo=1/0/N:9,12,10,11,7,8,6,4,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2/rA:22NN2C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:s1;;s1s3;s3;s2s3;s5;s5;s4;s7;s8;s10s11;s6;s1;s7;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.389779 0.000000 2.228438 2.327827 0.000000 1.387024 2.326536 1.412263 0.000000 3.681213 3.767602 1.489501 2.593692 0.000000 2.159341 1.367688 1.433499 2.260641 2.628517 0.000000 4.565580 4.645173 2.530459 3.484460 1.420978 3.518127 0.000000 4.565400 4.645424 2.530464 3.484034 1.420979 3.518564 2.441961 0.000000 2.541560 3.751271 2.657388 1.503124 3.297143 3.747542 3.979768 3.978833 0.000000 5.928786 6.005660 3.830017 4.773914 2.464609 4.811114 1.413457 2.822371 5.060391 0.000000 5.928645 6.005852 3.830019 4.773602 2.464608 4.811432 2.822370 1.413455 5.059653 2.443903 0.000000 6.509288 6.586863 4.341667 5.307247 2.852166 5.347266 2.451030 2.451030 5.525847 1.414156 1.414158 0.000000 3.196563 2.126897 2.272695 3.324690 3.040593 1.088658 3.785894 3.786682 4.789148 4.936659 4.937262 5.427030 0.000000 1.018166 2.079317 3.223319 2.163827 4.644145 3.120610 5.488886 5.488615 2.864153 6.847852 6.847633 7.439744 4.106435 0.000000 4.424011 4.495901 2.734229 3.507359 2.175616 3.529567 1.096069 3.433955 4.045108 2.180583 3.918423 3.444505 3.831941 5.282438 0.000000 4.423685 4.496361 2.734239 3.506615 2.175619 3.530337 3.433956 1.096070 4.043485 3.918424 2.180581 3.444505 3.833316 5.281943 4.336958 0.000000 2.668817 4.038083 3.526179 2.167383 4.357784 4.376870 5.029406 5.029447 1.104671 6.137514 6.137547 6.626521 5.460246 2.572654 4.980844 4.980929 0.000000 3.269911 4.377897 3.020510 2.163068 3.342314 4.217866 4.177434 3.619321 1.104825 5.054611 4.603710 5.240203 5.193550 3.628622 4.507388 3.548011 1.786325 0.000000 3.271056 4.378558 3.019257 2.162972 3.339704 4.217477 3.618058 4.173196 1.104809 4.601699 5.050177 5.236730 5.192921 3.630542 3.548659 4.502748 1.786335 1.776586 0.000000 6.704862 6.777460 4.705830 5.584880 3.453930 5.619474 2.176872 3.918405 5.803435 1.096048 3.438735 2.179959 5.702045 7.592611 2.508403 5.014449 6.836990 5.888295 5.187870 0.000000 6.704644 6.777766 4.705835 5.584409 3.453931 5.619959 3.918405 2.176872 5.802298 3.438733 1.096048 2.179959 5.702973 7.592265 5.014448 2.508402 6.837049 5.189023 5.883319 4.346968 0.000000 7.600764 7.676475 5.437539 6.382239 3.948038 6.422574 3.444781 3.444781 6.513164 2.181942 2.181944 1.095871 6.445126 8.523971 4.350996 4.350996 7.603807 6.168444 6.164904 2.514164 2.514164 0.000000 C10H10N2 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 0 148.12040000000002 AuxInfo=1/0/N:9,12,10,11,7,8,6,4,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2/rA:22NN2C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:s1;;s1s3;s3;s2s3;s5;s5;s4;s7;s8;s10s11;s6;s1;s7;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.1197591 0.5592770 0.5277386 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= 4278 NPrTT= 22018 LenC2= 4059 LenP2D= 14431. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.16D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -495.713076784148 -495.761197665997 -0.048120881849 -495.847551878194 -0.086354212197 -495.585212641847 0.262339236347 -495.853828999536 -0.268616357688 -495.883405253075 -0.029576253540 -495.883648721157 -0.000243468082 -495.883705989228 -0.000057268071 -495.883709766303 -0.000003777075 -495.883564252900 0.000145513402 -495.883564208480 0.000000044420 -495.883564561523 -0.000000353042 -495.883564635569 -0.000000074047 -495.883564670915 -0.000000035346 -495.883564671804 -0.000000000889 -495.883564671933 -0.000000000129 -495.883564671953 -0.000000000020 -495.883564671955 -0.000000000002 -495.883564672 18 4.933578024203e+02 -2.404517689941e+03 7.892499642712e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194231. IVT= 79306 IEndB= 79306 NGot= 402653184 MDV= 353860494 LenX= 353860494 LenY= 353840453 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= 9870 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121511. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 5.97D-15 1.45D-09 XBig12= 2.67D+02 8.81D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.97D-15 1.45D-09 XBig12= 6.65D+01 2.18D+00. 66 vectors produced by pass 2 Test12= 5.97D-15 1.45D-09 XBig12= 3.35D-01 7.34D-02. 66 vectors produced by pass 3 Test12= 5.97D-15 1.45D-09 XBig12= 3.17D-04 2.74D-03. 49 vectors produced by pass 4 Test12= 5.97D-15 1.45D-09 XBig12= 4.64D-08 2.84D-05. 7 vectors produced by pass 5 Test12= 5.97D-15 1.45D-09 XBig12= 2.06D-12 1.54D-07. 3 vectors produced by pass 6 Test12= 5.97D-15 1.45D-09 XBig12= 5.27D-16 2.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 323 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.010 4.178 89.618 -0.005 0.031 95.466 277.132 14.306 159.623 -0.017 0.098 190.428 (Enter /mnt/data/applications/G09/g09/l716.exe) PT729.200S 2017-07-15T06:08:21.000+02:00 -14.06325 -14.01398 -9.94609 -9.91852 -9.91193 -9.91060 -9.90713 -9.90692 -9.90670 -9.90517 -9.90515 -9.90190 -0.95193 -0.77813 -0.75198 -0.72631 -0.67514 -0.67333 -0.64066 -0.56500 -0.54413 -0.54389 -0.50984 -0.46344 -0.45291 -0.40972 -0.40785 -0.39194 -0.38975 -0.37974 -0.37184 -0.36657 -0.35513 -0.34480 -0.31906 -0.30592 -0.30165 -0.23783 -0.22672 -0.22374 -0.21692 -0.20469 -0.03922 -0.03903 -0.01709 0.02664 0.05609 0.08844 0.09472 0.10201 0.12305 0.12885 0.13238 0.14136 0.14329 0.15394 0.15784 0.16147 0.17146 0.20025 0.20368 0.20687 0.21416 0.22511 0.23764 0.26719 0.27403 0.28672 0.29098 0.29414 0.29719 0.32585 0.33292 0.33496 0.35827 0.36299 0.36818 0.37249 0.37412 0.38002 0.39273 0.40133 0.40652 0.42107 0.43413 0.45774 0.46268 0.46398 0.47554 0.48553 0.50835 0.51360 0.53405 0.54626 0.57770 0.59481 0.59491 0.60244 0.61527 0.62734 0.66764 0.67468 0.71756 0.73968 0.77231 0.78871 0.83426 0.86622 0.91086 0.91817 0.93444 0.95059 0.96826 1.03062 1.03481 1.06193 1.07674 1.08937 1.12029 1.15650 1.15929 1.18242 1.24350 1.27462 1.31747 1.36101 1.44128 1.49510 22.28589 22.46671 22.55214 22.56036 22.59265 22.62137 22.66706 22.67025 22.71945 22.77694 31.42633 31.49445 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 N N C C C C C C C C C C H H H H H H H H H H -0.420597 -0.034413 0.053872 0.261419 0.318667 -0.422287 -0.400909 -0.400959 -0.763309 -0.216031 -0.216034 -0.243144 0.268905 0.321588 0.244579 0.244566 0.214849 0.254053 0.254080 0.226251 0.226249 0.228604 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N C C C C C C C C C C -0.099009 -0.034413 0.053872 0.261419 0.318667 -0.153382 -0.156330 -0.156393 -0.040326 0.010219 0.010215 -0.014540 0.00000 2.19254540e-01 1.19914888e+00 -1.20502090e-03 1.53009878e+02 4.17849769e+00 8.96183080e+01 -5.11515977e-03 3.09315176e-02 9.54664571e+01 -93.9608 -51.7260 -12.6812 -9.4449 -8.7424 -0.0004 0.0003 0.0008 78.3125 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 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 -93.9130 -51.6106 78.2971 99.5439 225.2252 233.3820 310.9221 384.4134 401.6610 404.1032 530.6556 596.2078 611.5408 653.2032 657.9805 689.4092 694.8581 706.3059 771.0634 847.2169 854.8564 909.3805 922.8871 976.7917 979.8467 987.6364 995.4158 1000.9736 1037.2549 1037.6085 1067.3194 1074.5025 1171.0513 1176.7114 1184.8936 1220.2949 1279.4371 1307.8714 1333.0979 1366.8129 1384.6055 1411.3373 1428.4978 1449.7289 1457.4916 1485.2608 1496.7031 1577.1810 1581.9612 1621.1487 2984.6800 3067.8894 3082.1521 3121.2055 3127.3088 3140.0993 3148.5489 3163.6202 3224.2900 3606.1845 1.0153 3.8287 4.0468 5.1308 3.4561 3.0884 5.4176 3.5051 3.0688 4.6843 3.2572 2.3216 6.3191 5.0347 1.7397 5.4323 4.1130 1.6863 1.9506 1.3160 1.2417 4.6897 1.4180 1.3825 1.6216 5.8228 1.3481 4.7119 1.4383 1.9145 4.0748 1.5970 1.0534 2.6447 1.1195 2.4993 2.1053 1.3768 5.4391 6.7159 2.0555 1.2892 2.2116 2.1274 1.0446 1.3254 2.7191 5.4592 6.0165 6.7244 1.0366 1.0983 1.0993 1.0843 1.0877 1.0925 1.0969 1.1018 1.0979 1.0820 0.0053 0.0060 0.0146 0.0300 0.1033 0.0991 0.3086 0.3052 0.2917 0.4507 0.5404 0.4862 1.3924 1.2657 0.4438 1.5212 1.1700 0.4956 0.6833 0.5565 0.5346 2.2850 0.7116 0.7772 0.9173 3.3464 0.7870 2.7816 0.9117 1.2144 2.7349 1.0863 0.8512 2.1575 0.9260 2.1928 2.0305 1.3875 5.6951 7.3922 2.3217 1.5130 2.6590 2.6344 1.3074 1.7226 3.5888 8.0010 8.8713 10.4124 5.4407 6.0907 6.1528 6.2239 6.2675 6.3469 6.4066 6.4971 6.7250 8.2906 0.0711 0.7207 1.3034 0.4135 0.8090 0.7818 0.2852 0.2207 0.2844 1.4668 13.4379 30.9110 1.1552 5.1870 59.8616 2.3085 9.7223 56.9335 42.1152 28.9648 0.1240 34.1499 2.1673 0.0051 7.9051 0.3053 0.5413 5.8024 3.1610 3.5853 23.4766 10.4782 0.0171 7.9572 0.2816 0.4165 12.6313 0.1608 13.5061 0.0038 0.4523 8.6618 5.3480 2.7100 19.0075 28.3941 15.6952 6.0187 1.8122 13.8173 26.7730 11.3362 23.8838 2.2054 0.5187 20.4404 41.5081 19.9463 2.2794 61.5582 7 7 6 6 6 6 6 6 6 6 6 6 1 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