Gaussian 09 GINC-KIMIK2019 CBGUSER 000068944 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 174.09319999999997 0 1 AuxInfo=1/0/N:13,8,7,11,12,9,10,5,4,6,1,2,3/E:(12,13)/CRV:5.3,6.3,7.3,8.2,12.1,13.1/rA:24OO1O1NN2NCCC3C3CC3CHHHHHHHHHHH/rB:;;;;s2s3;s4;s7;s4s5;s4s6;s1s8;s5s10;s9;s7;s7;s8;s8;s11;s11;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19136.inp" -scrdir="/scratch/" chk=000068944.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 000068944 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 3 4 4 4 5 5 6 7 7 7 8 8 8 9 10 11 11 12 13 13 13 11 24 6 6 7 9 10 9 12 10 8 14 15 11 16 17 13 12 18 19 20 21 22 23 1.4218 0.9724 1.2649 1.2651 1.458 1.3601 1.3592 1.3145 1.3725 1.3991 1.5282 1.0912 1.0976 1.5236 1.0976 1.0973 1.4772 1.3751 1.0945 1.0944 1.081 1.0938 1.095 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 11 7 7 9 9 2 2 3 4 4 4 8 8 14 7 7 7 11 11 16 4 4 5 4 4 6 1 1 1 8 8 18 5 5 10 9 9 9 21 21 22 1 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 24 9 10 10 12 3 10 10 8 14 15 14 15 15 11 16 17 16 17 17 5 13 13 6 12 12 8 18 19 18 19 19 10 20 20 21 22 23 22 23 23 107.0224 125.6409 126.0896 108.2695 104.7499 120.3744 119.8138 119.8118 113.7937 110.921 106.4303 113.9266 108.0486 102.794 113.3691 110.2473 110.1635 108.9414 109.0207 104.7303 111.3898 122.6135 125.9967 124.1613 104.4225 131.4162 108.7146 108.6094 108.6801 110.7926 110.8527 109.1355 111.1684 120.9074 127.9242 111.5625 110.2277 111.0083 107.405 109.0092 107.4747 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D53 24 24 24 9 9 9 10 10 10 7 7 10 10 7 7 9 9 12 12 9 9 2 2 3 3 4 4 4 14 14 14 15 15 15 7 7 7 16 16 16 17 17 17 4 4 4 5 5 5 4 4 6 6 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 7 7 7 7 7 7 9 9 9 9 10 10 10 10 9 9 12 12 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 8 18 19 8 14 15 8 14 15 5 13 5 13 6 12 6 12 4 13 10 20 4 12 4 12 11 16 17 11 16 17 11 16 17 1 18 19 1 18 19 1 18 19 21 22 23 21 22 23 5 20 5 20 -179.985 -59.3512 59.2665 -89.8775 140.1008 29.0068 90.0046 -40.0171 -151.1111 179.8849 -0.0271 -0.0148 -179.9268 0.0398 -179.9093 179.9389 -0.0102 0.0329 179.9413 -0.0399 -179.986 -179.9338 0.0005 0.0462 179.9804 177.5103 55.0793 -60.0182 -53.9856 -176.4166 68.486 59.554 -62.877 -177.9744 179.0543 59.7771 -61.5456 -57.7932 -177.0704 61.607 55.9512 -63.326 175.3513 55.3522 174.5866 -66.4458 -124.5465 -5.3121 113.6555 0.0311 179.9726 -179.9127 0.0287 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 25957 LenC2= 4707 LenP2D= 16330. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.15D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00147 0.00318 0.00411 0.00952 0.01100 0.01491 0.01697 0.01810 0.02072 0.02310 0.03130 0.03703 0.04304 0.04521 0.05146 0.05218 0.05564 0.06004 0.07202 0.07694 0.08132 0.09511 0.10258 0.11108 0.11896 0.12732 0.13456 0.15763 0.15999 0.16012 0.16047 0.16228 0.21924 0.22042 0.22630 0.24213 0.24716 0.25008 0.25066 0.25187 0.27789 0.29679 0.30127 0.33930 0.33983 0.34075 0.34238 0.34286 0.34312 0.34367 0.34586 0.35018 0.35077 0.35927 0.37861 0.38586 0.42577 0.44682 0.46583 0.50122 0.52697 0.54418 0.57315 0.64714 0.75530 0.77944 RFO step: Lambda=-7.78726949D-08. 1 2 3 0.00110583 0.00000117 0.00000000 0.00000079 0.00000006 0.00000006 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 A38 A39 A40 A41 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 D53 2.77712 1.87081 2.44742 2.46641 2.80257 2.62950 2.66795 2.58431 2.61273 2.70087 2.91721 2.08016 2.08765 2.89610 2.09049 2.08596 2.82702 2.65756 2.09979 2.10418 2.05299 2.08844 2.07916 2.09064 1.91432 2.18593 2.24743 1.84854 1.84965 2.15803 2.04463 2.08052 1.95669 1.88942 1.86831 1.92157 1.92981 1.89612 1.94282 1.92811 1.91627 1.89503 1.89773 1.88255 1.94736 2.16899 2.16682 2.19512 1.86119 2.22680 1.85124 1.94214 1.93142 1.91898 1.92754 1.89271 1.91800 2.14246 2.22272 1.95865 1.88237 1.95735 1.89450 1.88158 1.88737 -3.01824 -0.93168 1.17397 -1.63501 2.52518 0.48408 1.44433 -0.67867 -2.71977 3.09814 -0.04957 0.00702 -3.14070 0.05625 -3.09728 -3.13820 -0.00855 -0.00249 -3.13797 -0.00315 3.14106 3.10934 -0.01781 -0.03380 3.12223 -3.09631 1.08008 -0.99404 -0.99184 -3.09864 1.11043 1.10351 -1.00329 -3.07741 -3.03538 1.14615 -0.94188 -0.90926 -3.01092 1.18424 1.13465 -0.96701 -3.05503 0.98575 3.07158 -1.13536 -2.16272 -0.07689 1.99935 0.00741 -3.13695 3.13678 -0.00758 0.00002 -0.00001 -0.00005 -0.00004 0.00005 -0.00007 -0.00008 -0.00003 0.00000 -0.00007 0.00005 -0.00003 -0.00003 0.00001 -0.00003 -0.00002 0.00000 -0.00005 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00002 0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00008 0.00000 0.00006 -0.00006 -0.00005 0.00016 0.00000 -0.00009 0.00005 0.00015 -0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00011 0.00004 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00007 0.00004 -0.00008 0.00000 0.00003 -0.00008 0.00005 0.00004 -0.00001 0.00001 -0.00014 0.00002 0.00008 -0.00002 0.00004 -0.00001 0.00008 -0.00018 0.00009 0.00001 -0.00009 0.00008 -0.00001 0.00006 -0.00005 -0.00003 0.00007 0.00005 -0.00006 0.00005 -0.00008 0.00000 0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00005 -0.00002 0.00002 -0.00053 -0.00058 -0.00061 -0.00040 -0.00024 -0.00034 0.00013 0.00029 0.00019 0.00058 0.00046 0.00015 0.00002 -0.00068 -0.00036 -0.00023 0.00010 -0.00034 -0.00021 0.00040 0.00014 0.00042 0.00003 0.00043 0.00003 -0.00050 -0.00062 -0.00075 -0.00058 -0.00070 -0.00083 -0.00056 -0.00067 -0.00080 -0.00145 -0.00148 -0.00137 -0.00136 -0.00139 -0.00128 -0.00130 -0.00134 -0.00123 0.00001 0.00005 0.00006 -0.00013 -0.00010 -0.00008 -0.00031 -0.00003 0.00002 0.00030 0.00005 -0.00001 -0.00005 -0.00004 0.00011 -0.00012 -0.00010 -0.00002 0.00002 -0.00012 0.00016 -0.00005 -0.00005 0.00007 -0.00005 -0.00004 0.00001 -0.00002 -0.00002 -0.00005 0.00000 0.00001 -0.00003 0.00000 0.00003 -0.00007 0.00002 0.00005 0.00003 -0.00003 0.00005 -0.00002 -0.00004 0.00006 -0.00005 0.00000 -0.00012 0.00016 -0.00012 -0.00005 -0.00002 0.00004 0.00002 0.00013 -0.00003 0.00002 0.00001 -0.00007 0.00003 0.00004 0.00010 -0.00004 -0.00012 0.00002 -0.00004 0.00008 -0.00008 0.00005 0.00002 -0.00002 0.00004 0.00002 -0.00004 -0.00001 0.00001 0.00169 0.00176 0.00175 0.00023 0.00022 0.00002 0.00012 0.00011 -0.00009 0.00024 0.00020 0.00033 0.00029 -0.00006 -0.00018 -0.00015 -0.00027 -0.00025 -0.00021 0.00007 0.00012 0.00034 0.00049 0.00030 0.00044 -0.00051 -0.00045 -0.00057 -0.00046 -0.00040 -0.00052 -0.00034 -0.00028 -0.00040 -0.00027 -0.00029 -0.00037 -0.00037 -0.00040 -0.00048 -0.00018 -0.00020 -0.00029 0.00078 0.00074 0.00079 0.00073 0.00069 0.00074 0.00013 0.00007 0.00000 -0.00005 -0.00003 -0.00001 0.00000 -0.00011 0.00007 0.00004 -0.00010 -0.00011 0.00007 0.00003 0.00015 -0.00004 -0.00007 0.00007 -0.00007 -0.00004 0.00001 -0.00013 0.00002 -0.00004 0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00000 0.00005 -0.00004 0.00003 0.00000 -0.00003 0.00003 0.00000 0.00005 -0.00004 -0.00014 -0.00010 0.00025 -0.00013 -0.00001 -0.00004 0.00012 -0.00015 0.00022 -0.00002 -0.00007 0.00009 -0.00008 0.00009 -0.00001 0.00007 0.00003 -0.00007 -0.00004 0.00001 -0.00001 -0.00007 0.00006 0.00002 -0.00005 0.00003 0.00002 0.00001 -0.00003 0.00003 0.00117 0.00118 0.00115 -0.00017 -0.00003 -0.00032 0.00026 0.00040 0.00011 0.00083 0.00066 0.00048 0.00031 -0.00074 -0.00053 -0.00038 -0.00017 -0.00059 -0.00042 0.00047 0.00026 0.00076 0.00051 0.00072 0.00048 -0.00101 -0.00107 -0.00131 -0.00105 -0.00110 -0.00135 -0.00089 -0.00095 -0.00120 -0.00171 -0.00177 -0.00175 -0.00173 -0.00179 -0.00176 -0.00148 -0.00154 -0.00152 0.00079 0.00079 0.00085 0.00060 0.00060 0.00066 -0.00018 0.00004 0.00003 0.00025 2.77709 1.87080 2.44743 2.46630 2.80264 2.62954 2.66785 2.58420 2.61280 2.70090 2.91736 2.08012 2.08758 2.89617 2.09042 2.08592 2.82703 2.65743 2.09980 2.10414 2.05299 2.08844 2.07914 2.09063 1.91435 2.18593 2.24749 1.84850 1.84968 2.15803 2.04460 2.08056 1.95669 1.88947 1.86827 1.92143 1.92970 1.89637 1.94268 1.92810 1.91624 1.89515 1.89757 1.88278 1.94734 2.16892 2.16691 2.19504 1.86128 2.22679 1.85131 1.94217 1.93135 1.91894 1.92755 1.89271 1.91793 2.14252 2.22274 1.95861 1.88240 1.95737 1.89451 1.88155 1.88739 -3.01708 -0.93050 1.17512 -1.63517 2.52515 0.48376 1.44459 -0.67827 -2.71966 3.09897 -0.04891 0.00749 -3.14039 0.05551 -3.09782 -3.13858 -0.00872 -0.00308 -3.13839 -0.00268 3.14132 3.11011 -0.01729 -0.03308 3.12271 -3.09732 1.07901 -0.99536 -0.99289 -3.09974 1.10908 1.10262 -1.00424 -3.07860 -3.03710 1.14437 -0.94363 -0.91099 -3.01270 1.18248 1.13316 -0.96855 -3.05655 0.98654 3.07237 -1.13450 -2.16213 -0.07630 2.00002 0.00723 -3.13691 3.13680 -0.00734 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000019 0.004854 0.001106 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.621768e-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 1 2 3 4 4 4 5 5 6 7 7 7 8 8 8 9 10 11 11 12 13 13 13 11 24 6 6 7 9 10 9 12 10 8 14 15 11 16 17 13 12 18 19 20 21 22 23 1.4696 0.99 1.2951 1.3052 1.4831 1.3915 1.4118 1.3676 1.3826 1.4292 1.5437 1.1008 1.1047 1.5326 1.1062 1.1038 1.496 1.4063 1.1112 1.1135 1.0864 1.1052 1.1002 1.1063 -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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 11 7 7 9 9 2 2 3 4 4 4 8 8 14 7 7 7 11 11 16 4 4 5 4 4 6 1 1 1 8 8 18 5 5 10 9 9 9 21 21 22 1 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 24 9 10 10 12 3 10 10 8 14 15 14 15 15 11 16 17 16 17 17 5 13 13 6 12 12 8 18 19 18 19 19 10 20 20 21 22 23 22 23 23 109.6823 125.2446 128.7684 105.9135 105.977 123.6463 117.1484 119.2053 112.1101 108.2556 107.0463 110.0978 110.5697 108.6396 111.3153 110.4726 109.7944 108.5771 108.7317 107.8623 111.5754 124.2738 124.1497 125.7713 106.6384 127.5863 106.0683 111.2763 110.6623 109.9497 110.44 108.4443 109.8933 122.7541 127.3525 112.2226 107.8519 112.148 108.547 107.8064 108.1382 -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 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 24 24 24 9 9 9 10 10 10 7 7 10 10 7 7 9 9 12 12 9 9 2 2 3 3 4 4 4 14 14 14 15 15 15 7 7 7 16 16 16 17 17 17 4 4 4 5 5 5 4 4 6 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 7 7 7 7 7 7 9 9 9 9 10 10 10 10 9 9 12 12 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 8 18 19 8 14 15 8 14 15 5 13 5 13 6 12 6 12 4 13 10 20 4 12 4 12 11 16 17 11 16 17 11 16 17 1 18 19 1 18 19 1 18 19 21 22 23 21 22 23 5 20 5 -172.9325 -53.3813 67.2637 -93.679 144.682 27.7356 82.754 -38.885 -155.8315 177.5106 -2.8403 0.4019 -179.9489 3.223 -177.4613 -179.8057 -0.49 -0.1427 -179.7923 -0.1803 179.9697 178.1523 -1.0203 -1.9366 178.8908 -177.4054 61.8838 -56.9545 -56.8282 -177.539 63.6227 63.2265 -57.4842 -176.3226 -173.9146 65.6694 -53.9657 -52.0967 -172.5128 67.8521 65.0106 -55.4055 -175.0406 56.4793 175.9886 -65.0512 -123.915 -4.4057 114.5546 0.4248 -179.7339 179.7242 -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|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.09319999999997 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1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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|23 H 1S|2S|24 H 1S|2S 1.13230 0.85952 0.94392 0.90274 0.99327 1.35594 1.11465 0.20628 0.51521 0.40172 1.13271 0.85885 0.98795 0.92628 1.07333 1.17386 1.06123 0.28845 0.33918 0.35664 1.13266 0.85890 0.98198 0.92790 0.97214 1.30741 1.04654 0.22201 0.41499 0.35717 1.15913 0.83096 0.83574 0.67771 1.01881 0.99898 1.10978 0.13600 0.03953 0.35616 1.15977 0.83028 0.89278 0.73911 1.00052 1.04373 0.89356 0.11265 0.10206 0.26768 1.15950 0.83057 0.89543 0.57290 0.97041 1.01110 0.99301 0.06846 0.17870 0.26983 1.17422 0.81424 0.73146 0.65113 0.76836 0.99095 0.91314 0.04104 0.16828 0.15618 1.17423 0.81421 0.72939 0.59216 0.85662 0.94785 0.88597 0.04250 0.19106 0.12713 1.17433 0.81415 0.78275 0.22059 0.88673 0.86888 0.83054 0.09110 -0.05274 0.18126 1.17409 0.81422 0.76410 0.16970 0.90962 0.81181 0.94203 -0.02335 -0.06518 0.18047 1.17433 0.81426 0.74506 0.59498 0.83812 0.96303 0.81739 0.08813 0.22303 0.09234 1.17432 0.81410 0.76546 0.51173 0.95593 0.85175 0.81792 0.18992 0.11138 0.20059 1.17410 0.81432 0.72502 0.69833 0.93675 0.89735 0.93905 0.20735 0.18066 0.19917 0.51109 0.20777 0.51955 0.26726 0.51501 0.27069 0.51217 0.23292 0.52238 0.27024 0.52423 0.29044 0.51266 0.19766 0.51078 0.24461 0.50608 0.21559 0.50982 0.24768 0.49879 0.15093 4.0091 3.7954 2.8315 6.2045 -72.0643 -86.5692 -77.0309 0.5069 6.6712 2.3073 6.4905 -8.0144 1.5239 0.5069 6.6712 2.3073 61.0903 33.9974 2.1455 21.1573 -20.0630 29.4732 -16.0353 -5.7743 3.5216 -3.3500 -1563.9655 -1253.4316 -192.0479 -38.2857 103.1182 -24.0137 6.3244 -0.9397 -2.3004 -622.3640 -416.3398 -229.9658 -4.2647 -17.6963 9.3817 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.09319999999997 AuxInfo=1/0/N:13,8,7,11,12,9,10,5,4,6,1,2,3/E:(12,13)/CRV:5.3,6.3,7.3,8.2,12.1,13.1/rA:24OO1O1NN2NCCC3C3CC3CHHHHHHHHHHH/rB:;;;;s2s3;s4;s7;s4s5;s4s6;s1s8;s5s10;s9;s7;s7;s8;s8;s11;s11;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.925907 0.000000 5.036626 2.292143 0.000000 4.909258 3.657295 2.891627 0.000000 6.804926 4.220131 4.620422 2.281650 0.000000 5.798071 1.295120 1.305168 2.528833 3.670477 0.000000 3.788606 4.461089 2.880637 1.483057 3.704814 3.176601 0.000000 2.398989 4.975184 3.282807 2.511165 4.505554 3.751642 1.543719 0.000000 5.719124 4.537386 4.226056 1.391473 1.367560 3.626216 2.552914 3.430096 0.000000 5.712698 2.325792 2.359363 1.411816 2.283097 1.429240 2.610528 3.398754 2.237565 0.000000 1.469586 6.116437 4.086857 3.862109 5.961569 4.890918 2.540028 1.532552 4.793522 4.767924 0.000000 6.795643 2.878314 3.691559 2.260080 1.382597 2.544101 3.713563 4.478991 2.196060 1.406320 5.941153 0.000000 5.803283 6.008071 5.428132 2.553182 2.530838 5.020600 3.090462 3.824161 1.495995 3.687593 4.940782 3.645265 0.000000 4.129012 4.191114 2.312437 2.105695 4.345681 2.925099 1.100774 2.182338 3.353252 2.804921 2.763627 4.084134 4.029016 0.000000 4.104967 5.423036 3.908546 2.092958 3.977346 4.161278 1.104738 2.191321 2.663404 3.419052 2.823584 4.305916 2.666502 1.791506 0.000000 2.554689 5.577321 4.189168 2.795379 4.359586 4.417253 2.191215 1.106240 3.284328 3.789841 2.157014 4.594451 3.403201 3.100704 2.523533 0.000000 2.664815 4.322379 2.733279 2.745814 4.616737 3.217226 2.180746 1.103840 3.799822 3.170075 2.157246 4.300538 4.504901 2.542431 3.099796 1.786431 0.000000 2.139962 5.893317 3.684367 4.181775 6.412556 4.715275 2.834823 2.178402 5.313298 4.886958 1.111159 6.192179 5.648449 2.607605 3.261237 3.080335 2.465636 0.000000 2.134088 6.842933 4.823440 4.153309 6.189930 5.568978 2.748543 2.186423 4.902511 5.268772 1.113482 6.366033 4.750540 3.035243 2.576332 2.556089 3.087781 1.804829 0.000000 7.697943 2.785863 4.229053 3.318341 2.171900 2.949529 4.740199 5.439825 3.236232 2.238727 6.901149 1.086396 4.632704 5.012334 5.375930 5.565363 5.124813 7.092289 7.391036 0.000000 5.023479 6.423516 5.593985 2.889024 3.287996 5.355619 3.045427 3.350481 2.170240 4.128757 4.348432 4.278757 1.105153 4.102299 2.602384 2.693320 4.124499 5.208600 4.129526 5.288793 0.000000 6.735053 6.581047 6.302573 3.416071 2.603690 5.732651 4.152687 4.815312 2.111325 4.327087 5.974151 3.930577 1.100243 5.078550 3.764022 4.279308 5.417293 6.718041 5.787179 4.771016 1.790372 0.000000 6.089975 6.432185 5.670333 2.941132 3.237470 5.392411 3.187774 4.172572 2.170218 4.151419 5.060340 4.252482 1.106318 3.961828 2.459866 3.931642 4.982000 5.678109 4.675982 5.247980 1.786920 1.786712 0.000000 0.989991 7.679658 5.675482 5.769413 7.739194 6.559757 4.543283 3.274566 6.618597 6.573267 2.029725 7.710673 6.647200 4.740447 4.779397 3.506073 3.534166 2.378445 2.454740 8.613291 5.859364 7.598685 6.838358 0.000000 0.9535942 0.5650922 0.3808590 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= 150 150 150 150 150 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 25957 LenC2= 4690 LenP2D= 16192. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.45D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -661.953860589766 -661.965428623184 -0.011568033417 -659.554108161372 2.411320461812 -661.973958779569 -2.419850618197 -662.276878976634 -0.302920197065 -662.046634618241 0.230244358393 -662.240250410513 -0.193615792272 -662.273846997590 -0.033596587077 -662.326362012258 -0.052515014668 -662.332244425895 -0.005882413637 -662.332501100959 -0.000256675064 -662.332540087320 -0.000038986361 -662.332546039066 -0.000005951746 -662.332548480111 -0.000002441044 -662.332549704061 -0.000001223950 -662.332684436643 -0.000134732582 -662.332684600477 -0.000000163834 -662.332684389626 0.000000210850 -662.332684640604 -0.000000250978 -662.332684677551 -0.000000036946 -662.332684678402 -0.000000000851 -662.332684678483 -0.000000000080 -662.332684678504 -0.000000000022 -662.332684679 23 6.605704462477e+02 -3.199006583560e+03 1.050974401239e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 939524096 MDV= 871823357 LenX= 871823357 LenY= 871799812 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.57730963e+00 1.49323261e+00 1.11398683e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.004866115 0.000190777 -0.029294958 -0.037996912 -0.012619099 -0.013891592 0.043549596 -0.011951438 0.016132180 0.044919421 -0.006239421 0.019038388 -0.040476106 0.001988477 -0.015832976 -0.009051999 -0.004940681 -0.003415746 0.016327494 0.017840162 0.017185794 -0.001274986 -0.006342184 -0.007861798 0.032593080 0.022367550 0.009762868 -0.010551680 -0.004284604 -0.005226173 -0.013349741 0.000471654 0.011004373 -0.044389961 -0.004314471 -0.016600256 0.000138971 0.008575838 -0.000637015 -0.000681578 -0.009095065 -0.004371804 0.001620714 0.008944432 0.001465274 0.001015649 0.007237004 -0.001614106 -0.000066501 -0.007173827 -0.000459903 -0.005666207 -0.007360474 0.010710060 -0.002098964 0.009619697 0.011392616 -0.003268815 -0.003208485 -0.001172051 0.007390604 0.000456345 -0.001261393 -0.004216198 0.000791181 -0.001529783 0.003715740 0.002287946 0.006959831 0.016952267 -0.003241315 -0.000481829 0.044919421 0.014922123 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -662.353827471772 -662.353834067804 -0.000006596032 -662.353833434426 0.000000633378 -662.353834097395 -0.000000662968 -662.353834146178 -0.000000048784 -662.353834150729 -0.000000004551 -662.353834151919 -0.000000001190 -662.353834151949 -0.000000000030 -662.353834151951 -0.000000000002 -662.353834152 9 6.594849621176e+02 -3.165954067391e+03 1.035280486929e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 939524096 MDV= 871823357 LenX= 871823357 LenY= 871799812 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 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 -18.798039 -18.797771 -18.770827 -14.217600 -14.096669 -14.015871 -10.002087 -9.997788 -9.968167 -9.961816 -9.955150 -9.927417 -9.916336 -1.108250 -0.975532 -0.950138 -0.936796 -0.848160 -0.773775 -0.732484 -0.705987 -0.653932 -0.626679 -0.568914 -0.563103 -0.526539 -0.499533 -0.478962 -0.469696 -0.462446 -0.447792 -0.444891 -0.428593 -0.417587 -0.392536 -0.388189 -0.384938 -0.372878 -0.360370 -0.351439 -0.322027 -0.291813 -0.271606 -0.265531 -0.260731 -0.243401 -0.238473 -0.235187 -0.230212 -0.136332 -0.036616 0.001217 0.021347 0.053149 0.055441 0.064364 0.082338 0.090105 0.098520 0.105728 0.116814 0.127817 0.133441 0.139613 0.151917 0.156831 0.157987 0.171233 0.181971 0.183978 0.194657 0.204627 0.226352 0.231053 0.238551 0.253610 0.269304 0.271008 0.274367 0.289425 0.298997 0.314434 0.331818 0.339506 0.348112 0.355476 0.360126 0.368656 0.389616 0.403223 0.407138 0.422503 0.447105 0.473960 0.481406 0.511426 0.523093 0.532911 0.550793 0.584358 0.589974 0.612453 0.638049 0.657107 0.661755 0.665661 0.699028 0.748229 0.751956 0.766467 0.798309 0.817352 0.822549 0.853117 0.868809 0.884968 0.889659 0.909454 0.943050 0.972217 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1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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|23 H 1S|2S|24 H 1S|2S 1.13237 0.85948 0.94623 0.91747 1.00393 1.33399 1.09401 0.23727 0.51103 0.41060 1.13277 0.85881 0.99199 0.93446 1.01397 1.21204 1.05597 0.27487 0.36985 0.36282 1.13275 0.85885 0.98746 0.93526 0.94792 1.29745 1.04335 0.24157 0.42683 0.36795 1.15924 0.83095 0.83298 0.71839 1.00101 0.97665 1.09539 0.15518 0.06046 0.36216 1.15987 0.83023 0.89587 0.77193 0.97597 1.03314 0.88624 0.14041 0.11854 0.27764 1.15962 0.83053 0.89215 0.62594 0.95408 0.99270 0.97751 0.07258 0.17334 0.27545 1.17430 0.81424 0.73346 0.66526 0.74968 0.98321 0.90822 0.04478 0.17220 0.14113 1.17427 0.81422 0.72966 0.59868 0.85208 0.94314 0.87690 0.04279 0.20085 0.11647 1.17445 0.81420 0.78303 0.26016 0.85895 0.85815 0.81215 0.07693 -0.06676 0.18554 1.17424 0.81425 0.76415 0.23118 0.88493 0.78735 0.92646 -0.01143 -0.08069 0.18438 1.17442 0.81427 0.74215 0.61759 0.82218 0.95336 0.80200 0.08908 0.22106 0.09233 1.17438 0.81413 0.76796 0.52030 0.93909 0.84920 0.80804 0.17554 0.10653 0.20197 1.17415 0.81436 0.72410 0.71024 0.93730 0.87983 0.93430 0.21168 0.16843 0.20239 0.50745 0.22931 0.51486 0.27071 0.51040 0.27037 0.50942 0.23771 0.51410 0.27902 0.51551 0.30314 0.50812 0.20108 0.50578 0.25164 0.50347 0.21878 0.50480 0.25453 0.48889 0.16190 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O N N N C C C C C C C H H H H H H H H H H H -0.446378 -0.207563 -0.239391 -0.192399 -0.089848 0.046091 -0.386486 -0.349055 0.243201 0.325176 -0.328437 -0.357138 -0.756776 0.263240 0.214424 0.219225 0.252871 0.206876 0.181355 0.290801 0.242583 0.277747 0.240672 0.349208 0.00000 1.62275301e+00 1.46503002e+00 1.09136302e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1246 3.7237 2.7740 6.2108 -72.1453 -85.6764 -77.5339 -1.4805 6.2794 3.0168 6.3066 -7.2245 0.9179 -1.4805 6.2794 3.0168 61.1696 37.8002 2.2337 22.4946 -29.3051 24.3986 -14.9110 -5.5003 4.1291 -1.8754 -1619.7390 -1297.3357 -206.5985 -83.0549 71.9528 -26.2501 5.0898 -4.1087 -5.2924 -630.6968 -422.7896 -240.4790 4.0576 -20.5585 10.6289 0 -662.3538342 9.155E-9 3.567E-5 4.6888033,-5.3712761,0.6824728,-1.1007427,4.6686161,2.2429195 C01 [X(C7H11N3O3)] 1.622753 1.46503 1.091363 @ 0.000029681 0.000009338 -0.000007640 0.000043027 0.000024436 -0.000002581 -0.000026680 0.000022037 -0.000016970 -0.000129943 0.000001745 -0.000059594 0.000014375 -0.000007262 0.000082942 -0.000000194 0.000021340 0.000003046 0.000006200 -0.000007894 0.000158406 0.000019841 0.000022453 -0.000114574 0.000034793 -0.000056925 -0.000037044 -0.000000398 0.000026489 0.000017573 -0.000004298 0.000005813 0.000050686 0.000028979 -0.000033834 -0.000033033 -0.000009857 0.000008083 -0.000004180 0.000005108 0.000003147 -0.000041193 0.000000498 -0.000017542 -0.000029303 -0.000007462 -0.000010532 0.000036415 0.000011313 0.000002707 0.000021267 0.000001053 0.000009058 -0.000007132 -0.000005051 -0.000003484 -0.000028462 0.000002209 -0.000009167 -0.000002247 -0.000008432 0.000003791 0.000004796 0.000004234 -0.000006889 0.000015557 0.000000913 -0.000008357 -0.000001785 -0.000009910 0.000001449 -0.000004951 174.09319999999997 AuxInfo=1/0/N:13,8,7,11,12,9,10,5,4,6,1,2,3/E:(12,13)/CRV:5.3,6.3,7.3,8.2,12.1,13.1/rA:24OO1O1NN2NCCC3C3CC3CHHHHHHHHHHH/rB:;;;;s2s3;s4;s7;s4s5;s4s6;s1s8;s5s10;s9;s7;s7;s8;s8;s11;s11;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000068944 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C7H11N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.09319999999997 0 1 AuxInfo=1/0/N:13,8,7,11,12,9,10,5,4,6,1,2,3/E:(12,13)/CRV:5.3,6.3,7.3,8.2,12.1,13.1/rA:24OO1O1NN2NCCC3C3CC3CHHHHHHHHHHH/rB:;;;;s2s3;s4;s7;s4s5;s4s6;s1s8;s5s10;s9;s7;s7;s8;s8;s11;s11;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22506.inp" -scrdir="/scratch/" chk=000068944-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000068944 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000161 0.000038 0.010036 0.003329 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.288465e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 808.8347718231 152 356 152 49 49 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.09319999999997 AuxInfo=1/0/N:13,8,7,11,12,9,10,5,4,6,1,2,3/E:(12,13)/CRV:5.3,6.3,7.3,8.2,12.1,13.1/rA:24OO1O1NN2NCCC3C3CC3CHHHHHHHHHHH/rB:;;;;s2s3;s4;s7;s4s5;s4s6;s1s8;s5s10;s9;s7;s7;s8;s8;s11;s11;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.925907 0.000000 5.036626 2.292143 0.000000 4.909259 3.657296 2.891627 0.000000 6.804926 4.220132 4.620421 2.281650 0.000000 5.798071 1.295120 1.305167 2.528834 3.670477 0.000000 3.788606 4.461090 2.880637 1.483057 3.704814 3.176601 0.000000 2.398990 4.975184 3.282806 2.511165 4.505554 3.751642 1.543719 0.000000 5.719124 4.537387 4.226056 1.391473 1.367561 3.626217 2.552914 3.430095 0.000000 5.712699 2.325792 2.359363 1.411817 2.283097 1.429241 2.610528 3.398754 2.237566 0.000000 1.469586 6.116438 4.086857 3.862109 5.961570 4.890918 2.540028 1.532553 4.793522 4.767924 0.000000 6.795644 2.878315 3.691558 2.260080 1.382597 2.544102 3.713563 4.478990 2.196061 1.406320 5.941153 0.000000 5.803283 6.008072 5.428131 2.553181 2.530838 5.020601 3.090462 3.824160 1.495994 3.687593 4.940781 3.645265 0.000000 4.129012 4.191114 2.312437 2.105696 4.345681 2.925100 1.100774 2.182339 3.353252 2.804922 2.763627 4.084134 4.029016 0.000000 4.104968 5.423036 3.908545 2.092957 3.977346 4.161278 1.104737 2.191321 2.663403 3.419051 2.823584 4.305916 2.666502 1.791506 0.000000 2.554690 5.577321 4.189168 2.795378 4.359585 4.417253 2.191214 1.106240 3.284327 3.789841 2.157014 4.594450 3.403200 3.100704 2.523532 0.000000 2.664815 4.322379 2.733278 2.745815 4.616737 3.217226 2.180746 1.103840 3.799823 3.170075 2.157246 4.300538 4.504901 2.542431 3.099795 1.786431 0.000000 2.139962 5.893317 3.684367 4.181775 6.412555 4.715275 2.834823 2.178403 5.313298 4.886958 1.111159 6.192178 5.648449 2.607605 3.261237 3.080335 2.465636 0.000000 2.134088 6.842933 4.823440 4.153308 6.189930 5.568978 2.748543 2.186423 4.902511 5.268772 1.113481 6.366033 4.750540 3.035243 2.576332 2.556089 3.087781 1.804830 0.000000 7.697943 2.785864 4.229053 3.318341 2.171899 2.949529 4.740199 5.439825 3.236233 2.238727 6.901149 1.086396 4.632704 5.012335 5.375929 5.565362 5.124813 7.092289 7.391035 0.000000 5.023480 6.423516 5.593985 2.889024 3.287997 5.355619 3.045428 3.350481 2.170240 4.128758 4.348432 4.278757 1.105152 4.102299 2.602384 2.693319 4.124499 5.208600 4.129526 5.288793 0.000000 6.735054 6.581048 6.302573 3.416071 2.603690 5.732652 4.152687 4.815312 2.111325 4.327087 5.974151 3.930577 1.100243 5.078550 3.764022 4.279308 5.417294 6.718041 5.787179 4.771016 1.790372 0.000000 6.089975 6.432185 5.670332 2.941132 3.237470 5.392411 3.187773 4.172572 2.170217 4.151419 5.060340 4.252482 1.106318 3.961828 2.459866 3.931642 4.982000 5.678108 4.675982 5.247980 1.786919 1.786711 0.000000 0.989991 7.679658 5.675481 5.769412 7.739193 6.559756 4.543283 3.274566 6.618597 6.573266 2.029724 7.710672 6.647199 4.740446 4.779396 3.506073 3.534166 2.378444 2.454740 8.613291 5.859364 7.598685 6.838358 0.000000 C7H11N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.09319999999997 AuxInfo=1/0/N:13,8,7,11,12,9,10,5,4,6,1,2,3/E:(12,13)/CRV:5.3,6.3,7.3,8.2,12.1,13.1/rA:24OO1O1NN2NCCC3C3CC3CHHHHHHHHHHH/rB:;;;;s2s3;s4;s7;s4s5;s4s6;s1s8;s5s10;s9;s7;s7;s8;s8;s11;s11;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.9535941 0.5650922 0.3808590 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= 5050 NPrTT= 25957 LenC2= 4690 LenP2D= 16192. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.45D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -661.972280428823 -661.978716385603 -0.006435956780 -659.637795454414 2.340920931189 -661.937386957231 -2.299591502817 -662.292668274848 -0.355281317617 -662.092598122027 0.200070152820 -662.276567982677 -0.183969860650 -662.224112542653 0.052455440025 -662.350691165413 -0.126578622760 -662.353280561942 -0.002589396529 -662.353554019689 -0.000273457748 -662.353610575099 -0.000056555409 -662.353639565178 -0.000028990079 -662.353660484905 -0.000020919727 -662.353662605299 -0.000002120394 -662.353821185781 -0.000158580482 -662.353821337147 -0.000000151366 -662.353821271511 0.000000065636 -662.353821329065 -0.000000057554 -662.353821379107 -0.000000050043 -662.353821381073 -0.000000001966 -662.353821381169 -0.000000000095 -662.353821381186 -0.000000000017 -662.353821381192 -0.000000000006 -662.353821381 24 6.594849911901e+02 -3.165954028105e+03 1.035280443711e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69492008. IVT= 90290 IEndB= 90290 NGot= 4160749568 MDV= 4093048273 LenX= 4093048273 LenY= 4093024728 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749172 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69408889. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 6.73D-15 1.33D-09 XBig12= 4.64D+02 1.83D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.73D-15 1.33D-09 XBig12= 5.42D+02 8.51D+00. 72 vectors produced by pass 2 Test12= 6.73D-15 1.33D-09 XBig12= 1.11D+00 1.09D-01. 72 vectors produced by pass 3 Test12= 6.73D-15 1.33D-09 XBig12= 6.09D-04 3.26D-03. 47 vectors produced by pass 4 Test12= 6.73D-15 1.33D-09 XBig12= 9.86D-08 3.31D-05. 7 vectors produced by pass 5 Test12= 6.73D-15 1.33D-09 XBig12= 1.31D-11 8.94D-07. 2 vectors produced by pass 6 Test12= 6.73D-15 1.33D-09 XBig12= 3.55D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 344 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 128.056 0.935 137.022 14.548 -1.386 69.803 258.941 -5.797 306.976 56.300 -12.615 126.431 (Enter /mnt/data/applications/G09/g09/l716.exe) PT682.800S Sat Jun 3 16:14:29 2017 -18.79804 -18.79777 -18.77083 -14.21760 -14.09667 -14.01587 -10.00209 -9.99779 -9.96816 -9.96182 -9.95515 -9.92742 -9.91633 -1.10825 -0.97553 -0.95014 -0.93680 -0.84816 -0.77378 -0.73248 -0.70599 -0.65393 -0.62668 -0.56891 -0.56310 -0.52654 -0.49953 -0.47896 -0.46970 -0.46245 -0.44779 -0.44489 -0.42859 -0.41759 -0.39254 -0.38819 -0.38494 -0.37288 -0.36037 -0.35144 -0.32203 -0.29181 -0.27161 -0.26553 -0.26073 -0.24340 -0.23847 -0.23519 -0.23021 -0.13633 -0.03662 0.00122 0.02135 0.05315 0.05544 0.06436 0.08234 0.09010 0.09852 0.10572 0.11681 0.12782 0.13344 0.13962 0.15192 0.15683 0.15799 0.17123 0.18197 0.18398 0.19466 0.20463 0.22635 0.23105 0.23855 0.25361 0.26930 0.27102 0.27437 0.28943 0.29900 0.31443 0.33180 0.33950 0.34811 0.35547 0.36014 0.36866 0.38960 0.40322 0.40714 0.42250 0.44710 0.47396 0.48142 0.51142 0.52310 0.53291 0.55080 0.58436 0.58997 0.61245 0.63805 0.65711 0.66175 0.66566 0.69903 0.74823 0.75196 0.76647 0.79831 0.81735 0.82255 0.85311 0.86880 0.88497 0.88966 0.90946 0.94305 0.97222 0.97989 0.98246 1.01941 1.04441 1.07101 1.08343 1.10035 1.14039 1.17685 1.21013 1.22581 1.26271 1.32718 1.35725 1.43285 1.49865 1.57407 1.63643 1.74863 22.36743 22.40565 22.46952 22.55653 22.60508 22.60565 22.63324 31.33244 31.45578 31.51289 41.45425 41.46882 41.55447 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O N N N C C C C C C C H H H H H H H H H H H -0.446373 -0.207557 -0.239389 -0.192415 -0.089859 0.046105 -0.386442 -0.349037 0.243195 0.325167 -0.328451 -0.357140 -0.756764 0.263228 0.214406 0.219220 0.252860 0.206871 0.181354 0.290807 0.242583 0.277747 0.240672 0.349209 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O N N N C C C C C C C -0.097164 -0.207557 -0.239389 -0.192415 -0.089859 0.046105 0.091192 0.123043 0.243195 0.325167 0.059774 -0.066333 0.004239 0.00000 1.65222643e+00 1.45884000e+00 1.05481342e+00 1.28055636e+02 9.34917942e-01 1.37022466e+02 1.45479612e+01 -1.38558677e+00 6.98031020e+01 -8.6975 -4.6483 -0.0008 -0.0007 0.0004 7.8776 31.6202 47.2295 67.0947 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.4770 47.2069 67.0828 87.9535 114.1130 119.0209 142.0294 199.3939 234.1438 263.8216 278.8885 306.0507 321.6540 374.0540 419.8481 450.9173 545.1589 602.7652 661.0457 678.6491 692.7711 751.3587 757.1294 778.0468 866.5277 868.2585 939.5311 979.9491 983.1536 1022.0042 1045.8174 1057.5348 1113.1095 1137.5562 1172.2063 1190.3533 1216.1029 1221.5841 1267.7733 1282.9563 1300.9167 1308.2676 1330.8546 1349.8636 1369.3108 1399.4088 1409.9078 1421.8984 1454.6989 1465.1360 1469.4542 1474.0219 1483.6068 1487.5533 1491.2534 2926.1936 2981.6460 2986.4629 3013.0094 3030.0555 3063.2773 3079.8331 3106.0758 3125.3215 3253.0561 3573.6499 6.1409 6.6925 2.1968 5.0532 2.7740 4.4402 1.0465 4.3500 4.8312 1.1069 5.5494 4.2520 2.6381 5.1014 6.5070 3.7268 4.4421 4.9438 4.9846 5.2713 7.7388 8.0995 3.9830 1.2358 1.3924 1.4203 2.7191 5.9106 1.7614 2.7716 1.5285 2.9636 2.7091 1.8804 2.2035 1.7073 2.7588 1.4418 1.8398 1.1371 1.2707 4.6343 8.1073 2.0385 1.5131 1.2248 3.1184 1.4555 1.2186 4.3432 1.0898 1.1293 1.2130 3.1928 1.1517 1.0578 1.1033 1.0397 1.0608 1.0637 1.0974 1.0999 1.1029 1.0967 1.0995 1.0666 0.0036 0.0088 0.0058 0.0230 0.0213 0.0371 0.0124 0.1019 0.1561 0.0454 0.2543 0.2347 0.1608 0.4205 0.6758 0.4465 0.7778 1.0583 1.2834 1.4304 2.1883 2.6940 1.3452 0.4408 0.6160 0.6309 1.4141 3.3442 1.0031 1.7056 0.9850 1.9528 1.9776 1.4337 1.7839 1.4253 2.4039 1.2677 1.7422 1.1027 1.2670 4.6734 8.4603 2.1884 1.6716 1.4132 3.6523 1.7338 1.5193 5.4930 1.3865 1.4457 1.5731 4.1627 1.5090 5.3363 5.7792 5.4636 5.6740 5.7542 6.0672 6.1470 6.2692 6.3115 6.8552 8.0255 1.0155 1.6308 11.2882 0.4518 0.3503 0.4654 0.1908 3.3059 3.8882 147.7287 8.7135 3.5451 5.8806 2.3828 2.4632 27.1909 2.6383 1.2306 4.8562 7.4731 5.7001 7.7711 12.1663 1.7945 4.6007 19.5467 5.3975 76.0948 5.7934 8.1331 2.0716 12.8370 15.3833 10.6525 161.3238 62.1598 31.6764 33.6424 23.9938 4.1934 17.0074 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