Gaussian 09 GINC-KIMIK2073 CBGUSER 000296865 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 178.12649999999996 0 1 AuxInfo=1/0/N:12,10,11,7,8,9,14,5,6,13,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,14.1/rA:23O1NNN2C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2;s2s3;s5;s5;s6;s7;s8;s10s11;s1s3s4;s4s9;s2;s7;s8;s3;s9;s10;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32124.inp" -scrdir="/scratch/" chk=000296865.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000296865 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 14 13 5 6 15 6 13 18 13 14 7 8 9 10 16 11 17 14 19 12 20 12 21 22 23 1.2053 1.4388 1.398 1.022 1.3871 1.4918 1.026 1.3939 1.3333 1.4064 1.4047 1.4013 1.3963 1.0885 1.3971 1.09 1.4144 1.0817 1.3992 1.0908 1.3984 1.0912 1.0892 1.1017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 6 13 13 2 2 7 2 2 3 5 5 10 5 5 11 6 6 14 7 7 12 8 8 12 10 10 11 1 1 3 4 4 9 2 2 2 3 3 3 4 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 6 15 15 13 18 18 14 7 8 8 3 9 9 10 16 16 11 17 17 14 19 19 12 20 20 12 21 21 11 22 22 3 4 4 9 23 23 125.5764 116.7232 117.6771 121.3891 121.3467 117.2443 120.7178 118.1471 120.8914 120.9241 120.9175 120.2684 118.8031 119.0613 120.779 120.1578 119.0547 120.9332 119.996 118.5138 121.5236 119.9594 120.4768 119.6047 119.9178 120.503 119.5185 119.9776 119.9737 120.0057 120.0205 114.4188 129.1761 116.405 124.1641 116.124 119.7117 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 15 15 5 5 15 15 13 13 18 18 6 6 18 18 14 14 13 13 2 2 8 8 2 2 7 7 2 2 3 3 5 5 16 16 5 5 17 17 6 6 19 19 7 7 20 20 8 8 21 21 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 5 5 5 5 6 6 6 6 6 6 6 6 13 13 13 13 13 13 14 14 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 12 12 12 12 7 8 7 8 3 9 3 9 2 9 2 9 1 4 1 4 1 3 9 23 10 16 10 16 11 17 11 17 14 19 14 19 12 20 12 20 12 21 12 21 4 23 4 23 11 22 11 22 10 22 10 22 134.901 -47.3041 -43.2917 134.5032 -9.3913 171.8273 168.7858 -9.9956 -179.5233 -0.7244 -1.1904 177.6085 -179.1364 0.9512 2.465 -177.4474 179.655 -0.4479 -0.2618 179.9182 178.2611 -2.2363 0.467 179.9696 -178.6314 -0.0905 -0.898 177.6429 178.8171 -1.8252 0.0101 179.3679 0.2508 179.944 -179.2549 0.4383 0.6172 -179.7259 -177.9376 1.7192 0.5119 -179.6742 -178.8562 0.9577 -0.5271 179.5889 179.7806 -0.1034 0.0858 179.9698 -179.5695 0.3145 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 138 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 23 23 23 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= 5253 NPrTT= 27349 LenC2= 4845 LenP2D= 16801. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 8.97D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00382 0.01017 0.01285 0.01395 0.01680 0.01808 0.01930 0.01968 0.01995 0.02046 0.02074 0.02087 0.02104 0.02112 0.02114 0.02122 0.02138 0.02187 0.02864 0.06166 0.15503 0.15811 0.15980 0.15997 0.15999 0.16001 0.16009 0.16028 0.16051 0.19178 0.21869 0.21937 0.22037 0.23119 0.23400 0.23603 0.24538 0.26523 0.29663 0.32727 0.33533 0.34680 0.34738 0.34870 0.34915 0.34996 0.35964 0.39643 0.41224 0.41581 0.41995 0.42929 0.43591 0.44039 0.44886 0.45433 0.45763 0.45910 0.46293 0.47756 0.52230 0.56389 0.83546 RFO step: Lambda=-1.46476565D-07. 1 2 3 0.00149173 0.00000213 0.00000000 0.00000069 0.00000040 0.00000040 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 D51 D52 2.37877 2.70292 2.62445 1.92992 2.60313 2.76333 1.93738 2.64620 2.54803 2.68207 2.68546 2.65942 2.66551 2.07199 2.66809 2.06923 2.68931 2.06312 2.67299 2.06972 2.67141 2.06966 2.06853 2.07458 2.23859 2.03538 2.00851 2.17342 2.11173 1.99718 2.06389 2.06801 2.12577 2.08834 2.09763 2.13696 2.04813 2.09585 2.08958 2.09765 2.08908 2.10407 2.08900 2.04615 2.11635 2.12055 2.10171 2.08522 2.09615 2.10693 2.08008 2.09598 2.08403 2.09959 2.09954 2.04830 2.20311 2.03177 2.20287 2.01153 2.06875 2.51871 -0.67268 -0.58039 2.51139 -0.20669 2.96873 2.89297 -0.21480 -3.12652 -0.01706 -0.03205 3.07740 -3.13144 0.01481 0.05452 -3.08242 -3.13631 0.00016 -0.01240 3.13884 3.09897 -0.05825 0.00609 3.13205 -3.11772 -0.02504 -0.02650 3.06618 3.11348 -0.04612 0.00481 3.12839 0.01712 -3.13945 -3.10877 0.01784 0.02409 -3.13842 -3.06901 0.05166 0.01011 -3.14142 -3.11343 0.01823 -0.01966 3.12846 3.13701 0.00195 -0.00104 3.13402 -3.12152 0.01353 0.00014 -0.00003 0.00001 0.00000 -0.00009 0.00010 0.00002 -0.00013 0.00002 0.00000 0.00003 0.00007 -0.00001 0.00001 -0.00002 0.00000 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00008 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00016 0.00010 0.00002 -0.00011 0.00045 0.00005 -0.00003 -0.00002 0.00003 0.00008 0.00013 0.00000 0.00005 0.00003 0.00002 0.00005 0.00000 0.00005 0.00001 0.00003 0.00001 0.00002 0.00003 0.00013 -0.00002 -0.00008 0.00020 -0.00016 -0.00004 0.00010 0.00000 0.00008 -0.00008 -0.00008 0.00009 -0.00002 0.00007 -0.00011 0.00004 0.00004 -0.00001 -0.00002 -0.00016 0.00006 0.00009 -0.00001 -0.00001 0.00002 0.00001 -0.00005 0.00005 -0.00002 -0.00001 0.00003 0.00009 0.00021 -0.00030 0.00017 0.00000 -0.00018 0.00115 0.00127 0.00032 0.00044 -0.00164 -0.00146 -0.00082 -0.00063 -0.00004 -0.00021 -0.00001 -0.00019 0.00020 0.00037 0.00018 0.00035 -0.00006 -0.00025 0.00001 0.00001 -0.00001 -0.00002 -0.00013 -0.00015 0.00002 0.00009 0.00014 0.00021 -0.00023 -0.00036 -0.00005 -0.00018 0.00003 0.00011 0.00004 0.00013 -0.00005 0.00001 -0.00012 -0.00006 0.00016 0.00016 0.00028 0.00029 0.00006 0.00002 -0.00002 -0.00006 -0.00005 -0.00002 -0.00011 -0.00008 0.00004 -0.00001 -0.00006 -0.00001 -0.00012 0.00002 -0.00001 -0.00026 0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00004 -0.00001 -0.00010 -0.00002 -0.00004 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00008 -0.00006 -0.00011 0.00015 -0.00004 -0.00004 -0.00003 0.00007 -0.00005 0.00006 -0.00007 0.00001 0.00004 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00033 0.00019 0.00014 -0.00003 -0.00003 0.00005 0.00157 0.00123 0.00061 0.00027 -0.00135 -0.00114 -0.00039 -0.00019 0.00007 -0.00013 0.00027 0.00008 0.00036 0.00026 0.00017 0.00006 -0.00028 -0.00016 -0.00004 0.00005 -0.00026 -0.00024 0.00007 0.00009 0.00021 0.00023 -0.00014 -0.00011 -0.00028 -0.00035 -0.00008 -0.00015 0.00006 -0.00008 0.00004 -0.00010 0.00008 -0.00003 0.00006 -0.00006 0.00018 0.00008 0.00025 0.00015 -0.00011 0.00000 0.00003 0.00015 0.00004 -0.00007 0.00016 0.00005 0.00011 -0.00017 0.00004 0.00001 -0.00023 0.00047 0.00004 -0.00029 0.00000 0.00005 0.00010 0.00016 -0.00002 0.00004 -0.00001 0.00001 -0.00005 -0.00002 0.00002 0.00000 0.00002 0.00001 0.00001 0.00002 0.00014 0.00005 -0.00014 0.00009 0.00000 -0.00008 0.00006 -0.00003 0.00015 -0.00014 -0.00002 0.00002 -0.00001 0.00011 -0.00015 0.00004 0.00004 -0.00001 -0.00002 -0.00013 0.00005 0.00008 -0.00002 0.00000 0.00002 0.00004 -0.00007 0.00003 -0.00004 0.00000 0.00004 -0.00024 0.00039 -0.00016 0.00015 -0.00002 -0.00012 0.00272 0.00250 0.00093 0.00071 -0.00299 -0.00260 -0.00121 -0.00083 0.00003 -0.00034 0.00025 -0.00011 0.00056 0.00063 0.00035 0.00041 -0.00034 -0.00042 -0.00004 0.00005 -0.00027 -0.00027 -0.00007 -0.00006 0.00022 0.00032 0.00000 0.00010 -0.00051 -0.00070 -0.00013 -0.00033 0.00009 0.00003 0.00008 0.00002 0.00004 -0.00002 -0.00006 -0.00012 0.00034 0.00024 0.00053 0.00044 -0.00005 0.00003 0.00001 0.00009 -0.00002 -0.00009 0.00005 -0.00003 2.37888 2.70275 2.62449 1.92993 2.60290 2.76380 1.93742 2.64591 2.54802 2.68212 2.68556 2.65958 2.66549 2.07204 2.66809 2.06923 2.68926 2.06310 2.67301 2.06972 2.67142 2.06966 2.06854 2.07460 2.23873 2.03544 2.00837 2.17350 2.11173 1.99710 2.06395 2.06798 2.12593 2.08820 2.09761 2.13698 2.04812 2.09596 2.08944 2.09769 2.08912 2.10405 2.08898 2.04601 2.11640 2.12062 2.10169 2.08522 2.09617 2.10697 2.08001 2.09601 2.08400 2.09959 2.09958 2.04806 2.20350 2.03161 2.20301 2.01150 2.06863 2.52144 -0.67018 -0.57947 2.51210 -0.20968 2.96613 2.89176 -0.21562 -3.12649 -0.01740 -0.03180 3.07729 -3.13088 0.01544 0.05487 -3.08200 -3.13665 -0.00026 -0.01244 3.13889 3.09870 -0.05852 0.00602 3.13199 -3.11750 -0.02472 -0.02650 3.06628 3.11297 -0.04683 0.00467 3.12806 0.01721 -3.13943 -3.10868 0.01787 0.02413 -3.13844 -3.06907 0.05154 0.01044 -3.14117 -3.11289 0.01868 -0.01971 3.12849 3.13702 0.00203 -0.00106 3.13392 -3.12148 0.01351 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000136 0.000027 0.006166 0.001492 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.994257e-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 R24 1 2 2 2 3 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 14 13 5 6 15 6 13 18 13 14 7 8 9 10 16 11 17 14 19 12 20 12 21 22 23 1.2588 1.4303 1.3888 1.0213 1.3775 1.4623 1.0252 1.4003 1.3484 1.4193 1.4211 1.4073 1.4105 1.0965 1.4119 1.095 1.4231 1.0918 1.4145 1.0952 1.4136 1.0952 1.0946 1.0978 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 5 5 6 6 6 13 13 2 2 7 2 2 3 5 5 10 5 5 11 6 6 14 7 7 12 8 8 12 10 10 11 1 1 3 4 4 9 2 2 2 3 3 3 4 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 6 15 15 13 18 18 14 7 8 8 3 9 9 10 16 16 11 17 17 14 19 19 12 20 20 12 21 21 11 22 22 3 4 4 9 23 23 128.2618 116.619 115.0792 124.5275 120.9933 114.4298 118.2521 118.4882 121.7979 119.6528 120.1852 122.4387 117.3491 120.0831 119.7243 120.1865 119.6957 120.5541 119.6912 117.2356 121.2578 121.4983 120.4191 119.4745 120.1008 120.7184 119.18 120.0907 119.4063 120.2976 120.295 117.359 126.2288 116.4116 126.2149 115.2521 118.5308 -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 = -0.0001|-DE/DX = 0.0001|-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 D50 D51 6 6 15 15 5 5 15 15 13 13 18 18 6 6 18 18 14 14 13 13 2 2 8 8 2 2 7 7 2 2 3 3 5 5 16 16 5 5 17 17 6 6 19 19 7 7 20 20 8 8 21 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 5 5 5 5 6 6 6 6 6 6 6 6 13 13 13 13 13 13 14 14 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 12 12 12 7 8 7 8 3 9 3 9 2 9 2 9 1 4 1 4 1 3 9 23 10 16 10 16 11 17 11 17 14 19 14 19 12 20 12 20 12 21 12 21 4 23 4 23 11 22 11 22 10 22 10 144.3115 -38.542 -33.2542 143.8923 -11.8423 170.0958 165.7549 -12.3069 -179.1362 -0.9777 -1.8364 176.3221 -179.4182 0.8483 3.124 -176.6095 -179.6975 0.009 -0.7104 179.8424 177.558 -3.3376 0.3487 179.453 -178.6325 -1.4349 -1.5185 175.6791 178.3892 -2.6428 0.2754 179.2434 0.981 -179.8774 -178.1192 1.0224 1.3805 -179.8182 -175.8415 2.9598 0.5793 -179.9899 -178.3861 1.0447 -1.1267 179.2477 179.7372 0.1115 -0.0598 179.5659 -178.8502 -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|-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 0 178.12649999999996 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 1.13242 0.85927 0.97266 0.82127 1.30783 1.06938 1.04344 0.42017 0.20324 0.36058 1.15905 0.83122 0.81068 0.76192 0.94391 0.97828 1.21120 0.11514 0.19070 0.49695 1.15924 0.83099 0.83228 0.75935 0.99236 0.97565 1.12424 0.23442 0.13262 0.43859 1.15970 0.83041 0.88568 0.71564 1.11256 0.94227 0.89556 0.26408 -0.07932 0.28835 1.17438 0.81411 0.76205 0.32737 0.83132 0.87324 0.87529 -0.05573 -0.02586 -0.01171 1.17446 0.81422 0.78096 0.20174 0.88185 0.86428 0.78742 -0.05657 -0.05290 0.15284 1.17434 0.81407 0.75171 0.53820 0.90458 0.89396 0.83678 0.08996 0.23844 0.18861 1.17433 0.81406 0.75115 0.53251 0.92348 0.87748 0.84012 0.16856 0.12828 0.20375 1.17417 0.81429 0.73793 0.49460 0.89067 0.92196 0.87867 -0.01486 0.19001 0.29403 1.17440 0.81413 0.75840 0.50853 0.91148 0.86937 0.83646 0.09942 0.04958 0.17261 1.17440 0.81411 0.75764 0.51747 0.89448 0.88548 0.83707 -0.01709 0.18066 0.16118 1.17438 0.81416 0.75579 0.52290 0.91882 0.87397 0.82961 0.13977 0.09705 0.11844 1.17451 0.81425 0.79598 0.20302 0.82015 0.89207 0.79291 0.25536 0.06947 0.16418 1.17447 0.81417 0.77643 0.46949 0.95507 0.89108 0.72445 0.15853 0.08887 0.20409 0.49103 0.18893 0.51665 0.22989 0.51531 0.19778 0.48282 0.16203 0.51573 0.25148 0.51722 0.24468 0.51654 0.24202 0.51735 0.24121 0.51364 0.24991 7.2137 5.0383 0.8888 8.8438 -93.1195 -78.0358 -81.5843 -15.9781 -5.6647 -4.5163 -8.8730 6.2108 2.6622 -15.9781 -5.6647 -4.5163 118.6780 38.7397 -4.7345 25.1609 38.2804 -3.3308 1.7582 -4.3259 10.0321 -7.7658 -3524.5760 -723.4299 -225.5742 -193.6785 -115.3227 -33.9254 -10.7492 -3.7251 -4.9345 -702.3314 -614.4423 -156.4017 -38.4639 -17.4743 22.8481 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12649999999996 AuxInfo=1/0/N:12,10,11,7,8,9,14,5,6,13,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,14.1/rA:23O1NNN2C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2;s2s3;s5;s5;s6;s7;s8;s10s11;s1s3s4;s4s9;s2;s7;s8;s3;s9;s10;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.722949 0.000000 2.326952 2.397936 0.000000 2.372547 4.256559 2.433276 0.000000 5.107684 1.430325 2.977491 5.245074 0.000000 3.610606 1.388797 1.377516 2.868487 2.536692 0.000000 6.289259 2.448833 4.211999 6.458148 1.419289 3.709424 0.000000 4.809207 2.491462 3.082763 5.405393 1.421086 3.134333 2.455522 0.000000 4.106890 2.450716 2.378923 2.471991 3.804909 1.407306 4.869224 4.459154 0.000000 7.063660 3.744865 5.208289 7.576290 2.451722 4.934293 1.410527 2.829442 6.178887 0.000000 5.778751 3.771491 4.341267 6.699031 2.449668 4.516080 2.822910 1.411895 5.861233 2.441877 0.000000 6.843651 4.267682 5.265759 7.685197 2.838229 5.267064 2.451684 2.455801 6.603577 1.414487 1.413648 0.000000 1.258792 3.771141 1.462290 1.400311 4.436716 2.513820 5.662436 4.396248 2.853313 6.626781 5.579111 6.594984 0.000000 3.549121 3.714808 2.691774 1.348357 4.950735 2.416385 6.092937 5.378791 1.423120 7.345027 6.763678 7.639730 2.359329 0.000000 5.590054 1.021271 3.275700 4.795484 2.097098 2.043070 2.657716 3.320617 2.599650 4.033279 4.497400 4.789770 4.544698 3.999674 0.000000 6.789360 2.663456 4.640181 6.683734 2.181692 3.930016 1.096452 3.448360 4.883312 2.178779 3.919206 3.445114 6.050763 6.165337 2.503377 0.000000 4.189018 2.745108 2.692847 4.793929 2.191014 2.942194 3.451356 1.094987 4.153339 3.922843 2.173476 3.442495 3.806889 4.879314 3.646268 4.358666 0.000000 2.472320 2.623720 1.025217 3.328269 2.676435 2.098348 3.833803 2.519238 3.322652 4.617025 3.592602 4.521897 2.104615 3.713583 3.610239 4.427517 2.266693 0.000000 5.198346 2.729650 3.383240 3.443775 4.149044 2.183328 5.039495 4.981564 1.091756 6.403833 6.360071 6.976074 3.943853 2.200168 2.456415 4.884128 4.786018 4.255469 0.000000 8.035383 4.617090 6.183583 8.519601 3.440864 5.851366 2.170121 3.924670 7.036494 1.095248 3.436946 2.180430 7.597632 8.239500 4.748636 2.500806 5.017883 5.604818 7.177283 0.000000 5.940271 4.655227 4.852181 7.095702 3.438147 5.217208 3.918076 2.168129 6.535396 3.436916 1.095214 2.179538 5.918457 7.301929 5.438605 5.014396 2.488739 4.061732 7.106561 4.346257 0.000000 7.688275 5.362245 6.268318 8.689905 3.932840 6.344922 3.443682 3.446905 7.690433 2.182016 2.181232 1.094618 7.547011 8.701485 5.865567 4.349573 4.344190 5.464171 8.068703 2.516007 2.514972 0.000000 4.432751 4.613018 3.789570 2.070321 5.923711 3.409647 7.017153 6.406876 2.173225 8.312909 7.804839 8.664219 3.332408 1.097818 4.728088 6.996380 5.894535 4.810921 2.518169 9.176442 8.345830 9.735611 0.000000 1.6398422 0.3746796 0.3202021 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= 156 156 156 156 156 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 5253 NPrTT= 27349 LenC2= 4839 LenP2D= 16753. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 9.49D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -624.854780302271 -624.623602750513 0.231177551758 -625.033205088098 -0.409602337585 -625.108353771652 -0.075148683554 -625.128226527805 -0.019872756153 -625.133971256937 -0.005744729132 -625.134415071402 -0.000443814466 -625.134437063038 -0.000021991636 -625.134443226444 -0.000006163405 -625.134378893275 0.000064333168 -625.134378565044 0.000000328231 -625.134379110166 -0.000000545122 -625.134379127897 -0.000000017731 -625.134379149079 -0.000000021182 -625.134379150132 -0.000000001053 -625.134379150155 -0.000000000023 -625.134379150161 -0.000000000006 -625.134379150162 -0.000000000001 -625.134379150 18 6.225607089643e+02 -3.064064662247e+03 1.012370573867e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 402653184 MDV= 323662160 LenX= 323662160 LenY= 323636755 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.83810705e+00 1.98222768e+00 3.49691447e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.015045848 -0.075959519 -0.016056376 -0.000907283 -0.010508851 -0.000653219 -0.005418751 0.024878366 0.005945625 -0.011180667 -0.014782677 -0.002766553 -0.014643713 0.013405596 -0.002251029 0.012454464 -0.000417286 -0.000022413 -0.000085293 0.002979019 -0.000890261 -0.005502045 -0.003201826 0.003890918 -0.005177792 0.002998143 0.000512022 0.009613414 0.004273978 -0.006172851 0.000992668 -0.010364563 0.005782216 0.010273650 -0.006298621 -0.000479445 0.020827634 0.064927656 0.013310890 0.003278107 0.003502710 0.000073149 -0.003591179 -0.001104203 -0.000871209 -0.002277688 0.003559333 -0.002567898 -0.002613131 0.000412058 0.002119667 -0.002602354 -0.000584833 -0.000103302 0.003454542 0.006755170 0.001626692 0.002317171 0.000852503 -0.001873210 0.000277037 -0.002052024 0.001761038 0.003326030 -0.001984068 -0.000096064 0.002231027 -0.001286062 -0.000218389 0.075959519 0.013987036 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -625.142305382464 -625.142341133649 -0.000035751185 -625.142338169299 0.000002964349 -625.142341634127 -0.000003464828 -625.142339405804 0.000002228323 -625.142339596979 -0.000000191175 -625.142339542781 0.000000054198 -625.142339644125 -0.000000101344 -625.142339655713 -0.000000011588 -625.142339655826 -0.000000000113 -625.142339655896 -0.000000000070 -625.142339655897 -0.000000000001 -625.142339656 12 6.221560132826e+02 -3.053236329893e+03 1.007110150985e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 402653184 MDV= 323662160 LenX= 323662160 LenY= 323636755 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 -18.727269 -14.071963 -14.060616 -13.989794 -10.027638 -10.018530 -9.985049 -9.954287 -9.936987 -9.935961 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 1.13253 0.85919 0.97559 0.84831 1.30472 1.03064 1.04237 0.43881 0.22322 0.38072 1.15904 0.83123 0.81227 0.75476 0.94922 0.98434 1.20717 0.10371 0.19112 0.49108 1.15919 0.83104 0.83146 0.74542 0.99825 0.98381 1.12943 0.22791 0.11331 0.43767 1.15979 0.83030 0.89287 0.73807 1.10639 0.93290 0.88112 0.25655 -0.07454 0.29018 1.17439 0.81414 0.76219 0.32953 0.83116 0.87600 0.86324 -0.06962 -0.04961 0.01877 1.17443 0.81424 0.78078 0.19341 0.88238 0.86790 0.79313 -0.05984 -0.05022 0.15461 1.17436 0.81410 0.74982 0.55241 0.90133 0.89444 0.82607 0.08400 0.23315 0.20035 1.17435 0.81410 0.74940 0.54586 0.92418 0.87470 0.82830 0.17151 0.11857 0.20695 1.17420 0.81430 0.73738 0.50972 0.88543 0.91916 0.87200 -0.01049 0.18416 0.29334 1.17443 0.81416 0.75847 0.51831 0.91302 0.87090 0.81616 0.09457 0.04911 0.18325 1.17443 0.81413 0.75777 0.53026 0.89242 0.88892 0.81820 -0.02311 0.17487 0.17762 1.17441 0.81418 0.75531 0.53362 0.91924 0.87310 0.81315 0.13168 0.08602 0.14508 1.17454 0.81430 0.79469 0.21411 0.81703 0.88162 0.78435 0.26832 0.05819 0.17658 1.17449 0.81417 0.77704 0.47189 0.95103 0.89217 0.71994 0.16330 0.07739 0.21115 0.49238 0.18530 0.51390 0.24435 0.51356 0.20531 0.48315 0.15547 0.51080 0.25679 0.51491 0.24984 0.51449 0.24688 0.51454 0.24646 0.51503 0.24752 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 O N N N C C C C C C C C C C H H H H H H H H H -0.236094 -0.483953 -0.457487 -0.013633 0.449804 0.449179 -0.430031 -0.407918 -0.379214 -0.192378 -0.205508 -0.245778 0.016277 -0.252581 0.322312 0.241743 0.281132 0.361390 0.232410 0.235250 0.238637 0.238993 0.237448 0.00000 2.90233166e+00 2.17332475e+00 2.13441716e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.3770 5.5240 0.5425 9.2320 -94.1523 -78.6443 -82.4007 -17.0927 -4.6400 -4.6915 -9.0866 6.4215 2.6651 -17.0927 -4.6400 -4.6915 130.2878 43.1682 -7.3037 29.0185 44.3680 -6.6463 -0.4239 -4.3016 6.6679 -9.9099 -3602.2334 -755.2782 -202.5848 -208.9785 -81.3046 -52.2650 -3.2083 16.1148 8.4199 -728.5178 -631.8821 -157.2437 -33.4034 -9.0867 22.6933 0 -625.1423397 9.279E-9 5.866E-5 -6.7556483,4.7742119,1.9814364,-12.7080328,-3.449722,-3.4880184 C01 [X(C10H9N3O1)] 2.9023317 2.1733247 0.2134417 @ 0.000058080 -0.000140021 -0.000030265 0.000050010 -0.000019624 -0.000057758 0.000104680 0.000142476 -0.000008172 0.000105771 -0.000073720 -0.000028567 -0.000064343 0.000052957 0.000007070 0.000036812 -0.000146173 0.000018032 0.000034284 -0.000025793 0.000018808 0.000040334 -0.000036373 0.000015548 -0.000099717 0.000066256 0.000012779 -0.000000408 0.000006747 0.000009170 -0.000012155 0.000008848 -0.000000347 -0.000006433 0.000005743 -0.000002431 -0.000271810 0.000163070 0.000049377 0.000061263 0.000002572 -0.000004923 -0.000014891 0.000005415 -0.000002900 -0.000012970 0.000005942 -0.000000649 -0.000004024 0.000001263 -0.000001746 0.000002951 -0.000021307 -0.000007516 -0.000000734 -0.000014155 0.000006934 -0.000001362 0.000003397 0.000005397 -0.000003549 0.000003255 0.000003855 0.000003278 0.000005326 0.000005489 -0.000005067 0.000003900 -0.000007184 178.12649999999996 AuxInfo=1/0/N:12,10,11,7,8,9,14,5,6,13,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,14.1/rA:23O1NNN2C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2;s2s3;s5;s5;s6;s7;s8;s10s11;s1s3s4;s4s9;s2;s7;s8;s3;s9;s10;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000296865 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H9N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.12649999999996 0 1 AuxInfo=1/0/N:12,10,11,7,8,9,14,5,6,13,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,14.1/rA:23O1NNN2C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2;s2s3;s5;s5;s6;s7;s8;s10s11;s1s3s4;s4s9;s2;s7;s8;s3;s9;s10;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32699.inp" -scrdir="/scratch/" chk=000296865-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 000296865 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000251 0.000062 0.019235 0.006910 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.792532e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 798.8278075799 158 372 158 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 23 23 23 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 0 178.12649999999996 AuxInfo=1/0/N:12,10,11,7,8,9,14,5,6,13,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,14.1/rA:23O1NNN2C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2;s2s3;s5;s5;s6;s7;s8;s10s11;s1s3s4;s4s9;s2;s7;s8;s3;s9;s10;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.722950 0.000000 2.326952 2.397937 0.000000 2.372547 4.256559 2.433276 0.000000 5.107685 1.430325 2.977491 5.245074 0.000000 3.610607 1.388797 1.377516 2.868487 2.536692 0.000000 6.289260 2.448833 4.212000 6.458148 1.419289 3.709424 0.000000 4.809208 2.491462 3.082764 5.405393 1.421086 3.134333 2.455522 0.000000 4.106891 2.450716 2.378924 2.471990 3.804910 1.407307 4.869224 4.459154 0.000000 7.063660 3.744865 5.208289 7.576289 2.451721 4.934293 1.410527 2.829442 6.178887 0.000000 5.778752 3.771491 4.341268 6.699031 2.449668 4.516080 2.822910 1.411895 5.861234 2.441877 0.000000 6.843651 4.267682 5.265758 7.685196 2.838228 5.267063 2.451685 2.455800 6.603577 1.414487 1.413647 0.000000 1.258792 3.771141 1.462290 1.400311 4.436716 2.513820 5.662436 4.396248 2.853313 6.626781 5.579111 6.594984 0.000000 3.549122 3.714809 2.691774 1.348357 4.950736 2.416386 6.092938 5.378792 1.423121 7.345028 6.763679 7.639730 2.359328 0.000000 5.590055 1.021272 3.275701 4.795484 2.097097 2.043070 2.657716 3.320617 2.599650 4.033279 4.497400 4.789769 4.544698 3.999675 0.000000 6.789360 2.663456 4.640182 6.683733 2.181692 3.930016 1.096452 3.448360 4.883313 2.178779 3.919207 3.445114 6.050764 6.165338 2.503377 0.000000 4.189018 2.745108 2.692847 4.793929 2.191015 2.942193 3.451357 1.094988 4.153339 3.922843 2.173476 3.442495 3.806889 4.879314 3.646268 4.358667 0.000000 2.472320 2.623719 1.025216 3.328268 2.676435 2.098347 3.833804 2.519239 3.322652 4.617025 3.592603 4.521897 2.104614 3.713583 3.610239 4.427518 2.266693 0.000000 5.198346 2.729650 3.383240 3.443775 4.149044 2.183328 5.039495 4.981564 1.091756 6.403833 6.360072 6.976074 3.943853 2.200168 2.456416 4.884128 4.786017 4.255469 0.000000 8.035383 4.617090 6.183584 8.519601 3.440863 5.851366 2.170120 3.924670 7.036494 1.095248 3.436947 2.180431 7.597632 8.239501 4.748636 2.500805 5.017883 5.604819 7.177283 0.000000 5.940271 4.655227 4.852181 7.095702 3.438147 5.217208 3.918076 2.168129 6.535396 3.436915 1.095214 2.179537 5.918457 7.301929 5.438605 5.014396 2.488740 4.061732 7.106561 4.346257 0.000000 7.688275 5.362244 6.268318 8.689905 3.932840 6.344922 3.443682 3.446904 7.690433 2.182016 2.181231 1.094618 7.547011 8.701485 5.865567 4.349573 4.344190 5.464171 8.068703 2.516008 2.514972 0.000000 4.432752 4.613018 3.789570 2.070321 5.923711 3.409647 7.017153 6.406877 2.173225 8.312908 7.804839 8.664218 3.332408 1.097818 4.728088 6.996381 5.894535 4.810920 2.518169 9.176442 8.345830 9.735611 0.000000 C10H9N3O 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 0 178.12649999999996 AuxInfo=1/0/N:12,10,11,7,8,9,14,5,6,13,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,14.1/rA:23O1NNN2C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2;s2s3;s5;s5;s6;s7;s8;s10s11;s1s3s4;s4s9;s2;s7;s8;s3;s9;s10;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.6398420 0.3746796 0.3202021 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= 5253 NPrTT= 27349 LenC2= 4839 LenP2D= 16753. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 9.49D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -624.861436264025 -624.193799735289 0.667636528736 -624.780805153796 -0.587005418507 -625.052587161133 -0.271782007337 -625.104143781863 -0.051556620730 -625.137339335415 -0.033195553551 -625.141780092877 -0.004440757463 -625.142384906756 -0.000604813878 -625.142433530139 -0.000048623384 -625.142440387048 -0.000006856909 -625.142356258046 0.000084129002 -625.142356200528 0.000000057518 -625.142356490568 -0.000000290040 -625.142356587474 -0.000000096906 -625.142356618094 -0.000000030620 -625.142356619730 -0.000000001637 -625.142356619811 -0.000000000081 -625.142356619822 -0.000000000011 -625.142356619829 -0.000000000007 -625.142356620 19 6.221559212059e+02 -3.053236045450e+03 1.007109960045e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001045. IVT= 95644 IEndB= 95644 NGot= 402653184 MDV= 323661900 LenX= 323661900 LenY= 323636495 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= 12561 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80912349. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 7.42D-15 1.39D-09 XBig12= 5.71D+02 1.78D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.42D-15 1.39D-09 XBig12= 1.16D+02 2.00D+00. 69 vectors produced by pass 2 Test12= 7.42D-15 1.39D-09 XBig12= 5.26D-01 7.32D-02. 69 vectors produced by pass 3 Test12= 7.42D-15 1.39D-09 XBig12= 4.22D-04 2.06D-03. 57 vectors produced by pass 4 Test12= 7.42D-15 1.39D-09 XBig12= 1.23D-07 4.13D-05. 11 vectors produced by pass 5 Test12= 7.42D-15 1.39D-09 XBig12= 1.50D-11 3.62D-07. 2 vectors produced by pass 6 Test12= 7.42D-15 1.39D-09 XBig12= 1.48D-15 4.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 346 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.739 -7.168 137.155 9.936 5.020 68.286 393.351 -2.150 319.158 25.018 9.575 118.315 (Enter /mnt/data/applications/G09/g09/l716.exe) PT903.600S 2018-04-22T03:12:38.000+02:00 -18.72727 -14.07197 -14.06062 -13.98980 -10.02764 -10.01853 -9.98505 -9.95429 -9.93699 -9.93596 -9.93540 -9.93463 -9.92990 -9.91999 -0.96230 -0.92691 -0.87145 -0.83023 -0.79986 -0.73129 -0.70630 -0.69092 -0.62205 -0.60887 -0.58156 -0.57620 -0.52753 -0.51220 -0.49319 -0.47733 -0.45494 -0.43386 -0.42183 -0.41784 -0.40978 -0.40161 -0.38243 -0.36999 -0.34547 -0.34277 -0.33977 -0.33128 -0.29586 -0.28217 -0.25613 -0.23069 -0.21183 -0.20335 -0.19558 -0.08633 -0.06842 -0.05447 -0.02721 0.02778 0.05822 0.06600 0.07431 0.07808 0.10178 0.10868 0.11620 0.12147 0.12819 0.13658 0.14232 0.14941 0.16693 0.18782 0.19873 0.21068 0.22176 0.23253 0.24277 0.25191 0.25927 0.26060 0.27575 0.28545 0.29514 0.30806 0.31201 0.31533 0.33010 0.33153 0.33933 0.34604 0.35037 0.35627 0.36684 0.37230 0.37818 0.38254 0.38644 0.39435 0.41431 0.42198 0.42522 0.44371 0.45613 0.46128 0.49098 0.51643 0.52504 0.53896 0.54738 0.58144 0.58528 0.59349 0.59850 0.60140 0.63045 0.64218 0.66841 0.67957 0.69077 0.74369 0.77425 0.78410 0.79786 0.83328 0.84774 0.85593 0.87113 0.88280 0.89790 0.91434 0.93720 0.95945 0.96889 0.98006 1.01730 1.05423 1.08316 1.10978 1.14313 1.15330 1.22621 1.25484 1.29744 1.37415 1.41277 1.45928 1.50755 1.66687 22.25998 22.33553 22.41738 22.50440 22.50835 22.52842 22.60234 22.63670 22.66848 22.73986 31.44658 31.49793 31.52757 41.55310 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 O N N N C C C C C C C C C C H H H H H H H H H -0.236092 -0.483982 -0.457440 -0.013578 0.449812 0.449081 -0.430012 -0.407869 -0.379144 -0.192366 -0.205479 -0.245810 0.016230 -0.252647 0.322322 0.241733 0.281104 0.361385 0.232425 0.235244 0.238622 0.239003 0.237459 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 O N N N C C C C C C C C C C -0.236092 -0.161660 -0.096055 -0.013578 0.449812 0.449081 -0.188279 -0.126765 -0.146719 0.042878 0.033143 -0.006807 0.016230 -0.015188 0.00000 -2.84939309e+00 -2.22380788e+00 3.57792093e-01 2.13739301e+02 -7.16797443e+00 1.37155445e+02 9.93613892e+00 5.02008990e+00 6.82859236e+01 -10.2777 -3.7238 0.0007 0.0008 0.0009 7.6665 45.0612 50.8830 83.1844 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 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