Gaussian 09 GINC-KIMIK2023 CBGUSER 000235045 EM64L-G09RevD.01 17-Dec-2017 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 186.10059999999993 0 1 AuxInfo=1/0/N:14,10,13,9,7,6,8,12,11,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1/rA:25OO1OO1NC3C3C3C3CC3C3CCHHHHHHHHHHH/rB:;;;;;s6;s5s6;s5s7;s7;s1s2s6;s3s4s8;s1;s13;s9;s5;s10;s10;s10;s13;s13;s14;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6142.inp" -scrdir="/scratch/" chk=000235045.chk nprocshared=4 mem=7GB #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 000235045 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 3 3 4 5 5 5 6 6 6 7 7 8 9 10 10 10 13 13 13 14 14 14 11 13 11 12 25 12 8 9 16 7 8 11 9 10 12 15 17 18 19 14 20 21 22 23 24 1.3725 1.4641 1.2104 1.3928 0.9933 1.2036 1.3953 1.3876 1.0079 1.4247 1.4104 1.4708 1.409 1.4746 1.4622 1.0758 1.1011 1.0984 1.1061 1.5144 1.1044 1.1057 1.0959 1.0973 1.1007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 8 8 9 7 7 8 6 6 9 5 5 6 5 5 7 7 7 7 17 17 18 1 1 2 3 3 4 1 1 1 14 14 20 13 13 13 22 22 23 1 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 25 9 16 16 8 11 11 9 10 10 6 12 12 7 15 15 17 18 19 18 19 19 2 6 6 4 8 8 14 20 21 20 21 21 22 23 24 23 24 24 117.9905 112.2028 109.1886 124.0155 126.7956 107.6758 124.2094 128.1146 107.1383 126.2392 126.6224 107.681 122.2688 130.0194 108.3118 123.1451 128.5427 111.4524 112.4734 111.2483 107.4803 106.8921 106.9996 122.4992 109.4774 127.9916 119.1236 108.8272 132.0249 109.9522 108.4957 100.5176 112.8043 113.4565 110.8337 111.4655 111.5257 111.0018 107.8889 107.5448 107.2101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 11 11 11 25 25 9 9 16 16 8 8 16 16 8 8 11 11 7 7 11 11 7 7 8 8 6 6 10 10 6 6 6 9 9 9 5 5 6 6 1 1 1 20 20 20 21 21 21 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 13 13 13 13 13 13 11 11 13 13 13 12 12 8 8 8 8 9 9 9 9 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 14 2 6 14 20 21 4 8 6 12 6 12 7 15 7 15 9 10 9 10 5 12 5 12 1 2 1 2 5 15 5 15 17 18 19 17 18 19 3 4 3 4 22 23 24 22 23 24 22 23 24 4.4883 -177.4133 -78.1893 45.606 161.9361 -1.405 -179.8236 -0.4391 177.7309 179.3653 -2.4647 0.0329 -179.7396 -179.7645 0.463 -0.6466 179.489 179.1937 -0.6706 0.6688 -177.3105 -179.1634 2.8573 -128.1507 49.8142 51.656 -130.3791 0.381 -179.8625 -179.7553 0.0012 88.6554 -150.56 -30.5386 -91.1831 29.6015 149.6229 11.7336 -166.4066 -170.5434 11.3164 -171.3896 -50.7318 68.7477 67.3626 -171.9796 -52.5001 -59.7228 60.9349 -179.5856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 126 150 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 25 25 25 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= 5671 NPrTT= 29247 LenC2= 5265 LenP2D= 17897. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 8.65D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00329 0.00568 0.00796 0.01158 0.01528 0.01566 0.01652 0.01735 0.01799 0.01915 0.02096 0.02751 0.03594 0.05168 0.05498 0.05666 0.05839 0.05931 0.06580 0.07385 0.07421 0.11609 0.13756 0.15019 0.15794 0.15908 0.15999 0.16003 0.16021 0.16052 0.16179 0.16292 0.21712 0.22851 0.22861 0.23893 0.24662 0.24987 0.25144 0.25250 0.26071 0.26823 0.29284 0.30889 0.33040 0.33086 0.33217 0.33598 0.33699 0.33876 0.34061 0.34158 0.35490 0.35958 0.36489 0.36914 0.38274 0.39983 0.40774 0.43718 0.43962 0.45161 0.46489 0.46801 0.49027 0.50735 0.84696 1.00880 RFO step: Lambda=-2.14896197D-07. 1 2 3 0.00256316 0.00000559 0.00000000 0.00000421 0.00000043 0.00000043 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 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 2.62541 2.82183 2.38167 2.70621 1.87625 2.36147 2.63815 2.61261 1.92849 2.72522 2.68797 2.79432 2.65937 2.84529 2.76386 2.05562 2.08935 2.08573 2.08442 2.89436 2.08672 2.08156 2.09014 2.08580 2.08399 2.04013 1.88791 1.92357 2.12866 2.23076 1.88185 2.15393 2.24732 1.86011 2.22346 2.19946 1.86295 2.07721 2.33935 1.89620 2.12853 2.25845 1.94510 1.93612 1.93540 1.88618 1.85632 1.90212 2.15635 1.95184 2.17455 2.11042 1.90213 2.27017 1.93210 1.89551 1.80352 1.94228 1.95972 1.92519 1.91479 1.93431 1.93276 1.88868 1.89002 1.90217 0.11118 -3.06122 -1.56266 0.57461 2.61900 0.00590 -3.10568 -0.00747 3.05471 -3.12959 -0.06741 -0.00116 -3.13869 3.11952 -0.01801 -0.01369 -3.13699 3.11502 -0.00827 0.01299 -3.03196 -3.11482 0.12342 -2.57877 0.53163 0.54710 -2.62568 0.00918 -3.13688 3.13280 -0.01326 1.07881 -3.10182 -0.98561 -2.04109 0.06146 2.17767 0.17884 -2.92910 -3.06862 0.10662 -3.04657 -0.96196 1.15131 1.12687 -3.07171 -0.95843 -1.04089 1.04372 -3.12619 -0.00005 0.00003 0.00010 0.00005 -0.00001 -0.00007 -0.00002 0.00000 0.00002 0.00001 0.00002 0.00013 -0.00001 0.00004 0.00013 0.00003 0.00006 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00002 0.00002 -0.00001 0.00004 0.00001 -0.00001 0.00000 0.00000 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00001 0.00005 0.00001 -0.00003 0.00002 0.00005 -0.00002 -0.00004 -0.00005 0.00001 0.00002 0.00002 0.00002 -0.00002 0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00003 -0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 0.00003 0.00001 0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00002 0.00001 -0.00002 0.00003 0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00036 0.00023 0.00003 -0.00031 -0.00001 0.00000 0.00004 -0.00002 -0.00002 0.00004 0.00003 0.00021 -0.00005 -0.00006 0.00008 -0.00002 0.00013 -0.00005 -0.00010 -0.00009 -0.00001 -0.00003 -0.00003 0.00000 -0.00001 0.00026 0.00025 -0.00006 0.00006 -0.00002 -0.00006 0.00044 -0.00037 0.00002 0.00002 -0.00005 0.00005 -0.00005 -0.00005 0.00005 0.00005 -0.00010 -0.00007 -0.00008 -0.00005 -0.00038 -0.00002 0.00060 -0.00005 -0.00009 0.00015 -0.00009 0.00016 -0.00006 -0.00016 -0.00003 -0.00018 0.00015 0.00014 0.00006 0.00014 0.00009 -0.00019 -0.00002 0.00001 -0.00004 -0.00029 0.00005 -0.00155 -0.00149 -0.00153 -0.00023 -0.00042 -0.00015 -0.00072 0.00095 0.00038 0.00004 -0.00024 -0.00114 -0.00142 -0.00018 0.00044 0.00013 0.00074 0.00020 0.00089 -0.00014 0.00056 0.00203 0.00238 0.00241 0.00275 0.00008 0.00040 -0.00052 -0.00021 0.00192 0.00134 0.00203 0.00265 0.00207 0.00275 -0.00022 -0.00043 -0.00098 -0.00118 -0.00064 -0.00051 -0.00062 -0.00060 -0.00047 -0.00058 -0.00089 -0.00076 -0.00087 0.00005 0.00005 0.00006 0.00002 -0.00002 0.00004 -0.00002 0.00005 0.00004 -0.00017 -0.00012 0.00020 0.00007 0.00019 0.00009 0.00007 0.00010 0.00000 0.00008 0.00004 0.00001 -0.00001 0.00004 0.00003 0.00006 -0.00023 0.00004 -0.00001 0.00002 -0.00002 0.00012 0.00009 -0.00021 -0.00004 -0.00024 0.00028 -0.00003 0.00028 -0.00029 -0.00004 0.00002 0.00002 -0.00012 0.00026 -0.00006 -0.00016 0.00011 -0.00003 0.00026 -0.00012 -0.00015 0.00041 -0.00001 -0.00038 -0.00021 -0.00002 0.00021 0.00004 0.00012 -0.00015 0.00003 -0.00002 0.00001 0.00008 -0.00006 -0.00003 0.00092 0.00078 -0.00154 -0.00163 -0.00170 0.00024 0.00000 0.00058 0.00012 0.00081 0.00036 -0.00067 -0.00037 -0.00093 -0.00062 -0.00014 -0.00018 0.00008 0.00004 -0.00026 0.00025 -0.00050 0.00001 0.00274 0.00261 0.00301 0.00288 0.00049 0.00015 0.00052 0.00019 0.00141 0.00130 0.00140 0.00137 0.00125 0.00135 0.00025 -0.00005 -0.00033 -0.00062 -0.00095 -0.00084 -0.00089 -0.00081 -0.00070 -0.00076 -0.00074 -0.00063 -0.00068 -0.00031 0.00028 0.00009 -0.00029 -0.00003 0.00004 0.00002 0.00003 0.00002 -0.00013 -0.00009 0.00041 0.00002 0.00013 0.00017 0.00006 0.00022 -0.00004 -0.00001 -0.00004 0.00000 -0.00004 0.00001 0.00003 0.00005 0.00003 0.00030 -0.00007 0.00008 -0.00004 0.00006 0.00053 -0.00058 -0.00002 -0.00022 0.00023 0.00002 0.00022 -0.00034 0.00002 0.00007 -0.00009 -0.00020 0.00018 -0.00011 -0.00054 0.00009 0.00058 0.00021 -0.00021 0.00001 0.00031 0.00014 -0.00044 -0.00037 -0.00005 0.00003 0.00019 0.00026 -0.00009 0.00017 0.00007 -0.00018 0.00007 -0.00005 -0.00007 0.00063 0.00083 -0.00309 -0.00312 -0.00323 0.00001 -0.00042 0.00043 -0.00060 0.00176 0.00074 -0.00063 -0.00061 -0.00207 -0.00205 -0.00031 0.00026 0.00021 0.00079 -0.00006 0.00114 -0.00063 0.00057 0.00477 0.00498 0.00542 0.00563 0.00057 0.00055 0.00000 -0.00002 0.00333 0.00264 0.00342 0.00402 0.00333 0.00410 0.00003 -0.00048 -0.00130 -0.00181 -0.00159 -0.00135 -0.00152 -0.00141 -0.00117 -0.00134 -0.00163 -0.00139 -0.00156 2.62510 2.82211 2.38176 2.70592 1.87622 2.36151 2.63817 2.61263 1.92851 2.72509 2.68788 2.79473 2.65940 2.84542 2.76403 2.05568 2.08957 2.08569 2.08440 2.89432 2.08672 2.08152 2.09016 2.08583 2.08404 2.04016 1.88820 1.92350 2.12874 2.23073 1.88191 2.15446 2.24674 1.86008 2.22324 2.19969 1.86297 2.07744 2.33901 1.89621 2.12860 2.25837 1.94490 1.93630 1.93529 1.88564 1.85641 1.90270 2.15656 1.95163 2.17456 2.11073 1.90227 2.26972 1.93173 1.89546 1.80355 1.94247 1.95998 1.92510 1.91496 1.93438 1.93258 1.88875 1.88997 1.90211 0.11181 -3.06039 -1.56574 0.57149 2.61578 0.00591 -3.10610 -0.00704 3.05411 -3.12782 -0.06667 -0.00180 -3.13930 3.11745 -0.02006 -0.01400 -3.13673 3.11523 -0.00749 0.01293 -3.03082 -3.11545 0.12399 -2.57399 0.53662 0.55252 -2.62005 0.00975 -3.13633 3.13280 -0.01328 1.08215 -3.09918 -0.98219 -2.03708 0.06478 2.18177 0.17887 -2.92958 -3.06992 0.10481 -3.04816 -0.96332 1.14979 1.12546 -3.07288 -0.95977 -1.04252 1.04232 -3.12775 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000028 0.009836 0.002564 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.775880e-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 R25 1 1 2 3 3 4 5 5 5 6 6 6 7 7 8 9 10 10 10 13 13 13 14 14 14 11 13 11 12 25 12 8 9 16 7 8 11 9 10 12 15 17 18 19 14 20 21 22 23 24 1.3893 1.4933 1.2603 1.4321 0.9929 1.2496 1.396 1.3825 1.0205 1.4421 1.4224 1.4787 1.4073 1.5057 1.4626 1.0878 1.1056 1.1037 1.103 1.5316 1.1042 1.1015 1.1061 1.1038 1.1028 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 8 8 9 7 7 8 6 6 9 5 5 6 5 5 7 7 7 7 17 17 18 1 1 2 3 3 4 1 1 1 14 14 20 13 13 13 22 22 23 1 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 25 9 16 16 8 11 11 9 10 10 6 12 12 7 15 15 17 18 19 18 19 19 2 6 6 4 8 8 14 20 21 20 21 21 22 23 24 23 24 24 116.8907 108.1692 110.2123 121.9633 127.8134 107.8222 123.4113 128.7618 106.5763 127.3948 126.0198 106.739 119.0156 134.0347 108.644 121.9557 129.3998 111.4459 110.9315 110.89 108.0699 106.3593 108.9835 123.5497 111.8321 124.5926 120.918 108.9838 130.0709 110.701 108.6045 103.3341 111.2847 112.2839 110.3053 109.7096 110.8281 110.7391 108.2132 108.2902 108.9866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 13 11 11 11 25 25 9 9 16 16 8 8 16 16 8 8 11 11 7 7 11 11 7 7 8 8 6 6 10 10 6 6 6 9 9 9 5 5 6 6 1 1 1 20 20 20 21 21 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 13 13 13 13 13 11 11 13 13 13 12 12 8 8 8 8 9 9 9 9 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 2 6 14 20 21 4 8 6 12 6 12 7 15 7 15 9 10 9 10 5 12 5 12 1 2 1 2 5 15 5 15 17 18 19 17 18 19 3 4 3 4 22 23 24 22 23 24 22 23 6.3701 -175.3951 -89.5336 32.9229 150.0578 0.338 -177.9423 -0.4278 175.0221 -179.312 -3.8622 -0.0667 -179.8336 178.7351 -1.0318 -0.7846 -179.7361 178.4775 -0.474 0.7441 -173.7183 -178.466 7.0716 -147.7524 30.4604 31.3466 -150.4405 0.526 -179.7299 179.4961 -0.7599 61.8115 -177.7212 -56.4715 -116.9459 3.5214 124.771 10.2468 -167.8252 -175.8191 6.1088 -174.5557 -55.1163 65.9653 64.5647 -175.996 -54.9143 -59.6387 59.8006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 186.10059999999993 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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|25 H 1S|2S 1.13236 0.85930 0.95057 0.88217 1.13925 1.12551 1.17405 0.33451 0.30090 0.34348 1.13244 0.85922 0.97111 0.84678 1.16157 1.14222 1.10972 0.31633 0.40193 0.27884 1.13228 0.85951 0.94350 0.88350 1.09727 1.13084 1.24425 0.32861 0.36641 0.49276 1.13244 0.85922 0.97325 0.83763 1.21845 1.12339 1.07200 0.38403 0.23206 0.36701 1.15917 0.83111 0.83572 0.71140 1.02548 0.98357 1.10741 0.18732 0.10957 0.41602 1.17422 0.81384 0.74816 0.47298 0.89593 0.91199 0.84194 -0.04385 -0.05021 0.20186 1.17432 0.81395 0.75417 0.36282 0.89887 0.90193 0.80994 -0.08295 -0.12670 0.19252 1.17424 0.81402 0.75084 0.37441 0.87261 0.85342 0.88840 -0.01439 -0.04035 0.20701 1.17433 0.81420 0.75432 0.49290 0.89871 0.87107 0.83688 0.11336 0.17038 0.24015 1.17412 0.81434 0.72048 0.72205 0.91433 0.91540 0.93252 0.20818 0.20284 0.21888 1.17448 0.81374 0.80000 0.24942 0.89251 0.79694 0.81274 0.09622 0.12441 0.08289 1.17451 0.81387 0.80317 0.16777 0.78970 0.93836 0.76869 0.10705 0.15240 0.14942 1.17442 0.81421 0.75344 0.58881 0.75840 0.84524 0.98534 0.03752 0.11264 0.18252 1.17419 0.81438 0.72795 0.66941 0.88561 0.91298 0.93686 0.14673 0.19663 0.22490 0.51773 0.20436 0.48971 0.16699 0.50978 0.25353 0.51169 0.26266 0.50474 0.22689 0.51144 0.26082 0.51483 0.26305 0.51141 0.26669 0.51105 0.26196 0.50887 0.23406 0.46995 0.14448 2.3824 1.8426 2.1181 3.6820 -65.4638 -72.4784 -86.5996 3.4583 -2.2116 -2.6720 9.3835 2.3689 -11.7523 3.4583 -2.2116 -2.6720 88.2289 -8.5903 9.9842 34.7197 -29.9381 23.5783 28.3585 -17.2341 6.2874 -3.5057 -1936.0354 -1324.6650 -300.4046 -71.0301 -36.1715 -78.2791 90.9401 -46.6969 128.8633 -464.3933 -420.7057 -272.5982 22.1888 12.9422 -40.4408 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.10059999999993 AuxInfo=1/0/N:14,10,13,9,7,6,8,12,11,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1/rA:25OO1OO1NC3C3C3C3CC3C3CCHHHHHHHHHHH/rB:;;;;;s6;s5s6;s5s7;s7;s1s2s6;s3s4s8;s1;s13;s9;s5;s10;s10;s10;s13;s13;s14;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335378 0.000000 4.539225 5.878276 0.000000 2.903127 4.533197 2.334819 0.000000 4.259007 4.656966 2.619070 3.654499 0.000000 2.375855 2.427149 3.761828 3.258098 2.261872 0.000000 3.676886 3.049999 4.558343 4.578190 2.266231 1.442127 0.000000 2.962876 3.718115 2.356396 2.460447 1.396049 1.422414 2.314875 0.000000 4.592804 4.372241 3.996164 4.726424 1.382532 2.284328 1.407279 2.279043 0.000000 4.423132 3.079116 6.061021 5.892463 3.723986 2.642746 1.505664 3.781381 2.596064 0.000000 1.389308 1.260325 4.711569 3.445861 3.709796 1.478691 2.571908 2.616005 3.706138 3.171002 0.000000 3.176666 4.533831 1.432062 1.249637 2.463500 2.656031 3.762601 1.462572 3.646624 5.199756 3.369092 0.000000 1.493250 2.778635 5.822061 3.857828 5.737285 3.760082 4.977724 4.420234 6.017501 5.462252 2.456949 4.453058 0.000000 2.488501 3.362847 6.894275 5.156984 6.559649 4.545547 5.525428 5.369027 6.650238 5.731552 3.263580 5.594617 1.531632 0.000000 5.658486 5.294975 4.718777 5.730294 2.164855 3.352093 2.259874 3.308001 1.087788 3.006943 4.735775 4.595801 7.072705 7.633342 0.000000 5.046552 5.633897 2.258907 3.918976 1.020515 3.235280 3.258800 2.121037 2.163992 4.677111 4.642750 2.678715 6.518512 7.385817 2.586609 0.000000 4.296805 3.071467 6.512928 6.199817 4.324236 3.003004 2.169509 4.227087 3.303022 1.105636 3.212469 5.589457 5.203012 5.182946 3.740728 5.287165 0.000000 5.476337 4.162590 6.587912 6.728130 4.059003 3.527142 2.161624 4.453226 2.730465 1.103723 4.243381 5.909228 6.557793 6.792449 2.715497 4.893201 1.788202 0.000000 4.505048 2.670992 6.515782 6.056514 4.339368 2.961382 2.160575 4.206179 3.336087 1.103027 3.144252 5.525782 5.351122 5.705404 3.799312 5.306210 1.768076 1.796365 0.000000 2.121621 2.456758 6.293523 4.246189 6.064744 3.976260 5.116573 4.768597 6.246040 5.458806 2.563947 4.873097 1.104246 2.189325 7.287456 6.887690 5.306253 6.558979 5.126677 0.000000 2.049833 3.762496 5.693356 3.577026 6.098483 4.372769 5.709344 4.725874 6.594708 6.374052 3.260293 4.408580 1.101513 2.199708 7.671933 6.758257 6.169427 7.454951 6.306960 1.810216 0.000000 3.442132 4.178168 7.806173 5.918756 7.616006 5.581593 6.577584 6.385162 7.726746 6.717584 4.235099 6.499235 2.170695 1.106056 8.715846 8.429476 6.155372 7.781452 6.596890 2.556936 2.538402 0.000000 2.716461 4.034222 6.708842 5.185597 6.488108 4.702465 5.661697 5.361792 6.650919 5.978465 3.661109 5.536612 2.183204 1.103759 7.605260 7.245232 5.356691 6.986849 6.148198 3.105803 2.555236 1.790191 0.000000 2.800684 2.902125 7.251010 5.676653 6.505630 4.387929 5.127195 5.440634 6.365486 5.063671 3.104397 5.937312 2.181358 1.102802 7.280559 7.411638 4.417919 6.094712 4.993529 2.509724 3.111191 1.790286 1.796245 0.000000 4.982015 6.507091 0.992871 2.387219 3.605111 4.567805 5.481936 3.213634 4.979762 6.975906 5.341674 1.980740 6.115207 7.251096 5.702112 3.206054 7.404690 7.545001 7.374265 6.596674 5.810426 8.080174 7.053238 7.730902 0.000000 0.8300407 0.5703724 0.3607461 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= 159 159 159 159 159 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5671 NPrTT= 29247 LenC2= 5248 LenP2D= 17732. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.03D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 159 159 159 159 159 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -704.018616837370 -703.913670016573 0.104946820797 -704.207047083105 -0.293377066532 -704.277364542876 -0.070317459771 -704.350573880745 -0.073209337869 -704.354283173703 -0.003709292957 -704.354817213697 -0.000534039994 -704.354959927327 -0.000142713630 -704.354971767518 -0.000011840191 -704.354973974664 -0.000002207147 -704.355057856245 -0.000083881580 -704.355058031537 -0.000000175293 -704.355058024296 0.000000007241 -704.355058086327 -0.000000062030 -704.355058089300 -0.000000002973 -704.355058089510 -0.000000000210 -704.355058089556 -0.000000000046 -704.355058089565 -0.000000000010 -704.355058090 18 7.018716231622e+02 -3.464297300381e+03 1.150447411006e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 939524096 MDV= 852258615 LenX= 852258615 LenY= 852231930 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.37296300e-01 7.24948662e-01 8.33310246e-01 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 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.013108479 -0.001563408 0.015725761 -0.038368710 0.011943367 -0.058411681 0.029910265 0.009153274 0.014003568 -0.047740340 -0.058969643 -0.021450010 -0.012918305 0.004389970 -0.002862049 0.008744613 0.003436235 -0.002359876 0.014655323 -0.001068252 -0.000886735 -0.003951114 -0.006065417 0.001559313 -0.005790929 -0.009477024 -0.000327896 -0.016328089 0.009464927 -0.006808505 0.033028983 -0.008602098 0.042864239 0.030290672 0.049912254 0.012335084 0.003118006 -0.009926415 0.003853547 -0.008641770 0.006178473 -0.002160588 0.005783803 0.006636044 0.000635859 0.009591673 -0.003710626 0.002587658 -0.002556363 0.002249065 0.002869660 0.002386643 0.003180304 -0.000391941 0.001305297 0.000125965 0.001101167 -0.002507650 -0.001204188 0.000468124 -0.006656431 -0.002103810 -0.003342636 -0.004262447 -0.004891099 0.000677940 0.001919531 0.000210967 0.005227666 0.000178800 -0.000155297 -0.002225562 -0.004299940 0.000856432 -0.002682105 0.058969643 0.016785302 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -704.368687192974 -704.368843794045 -0.000156601071 -704.368838670575 0.000005123471 -704.368844237266 -0.000005566691 -704.368915894313 -0.000071657047 -704.368916077086 -0.000000182773 -704.368916061412 0.000000015674 -704.368916171497 -0.000000110085 -704.368916197680 -0.000000026183 -704.368916197948 -0.000000000269 -704.368916198032 -0.000000000083 -704.368916198019 0.000000000012 -704.368916198007 0.000000000013 -704.368916198 13 7.011665306206e+02 -3.440345861370e+03 1.138964994735e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 939524096 MDV= 852258615 LenX= 852258615 LenY= 852231930 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= 13203 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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 O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.809627 -18.792679 -18.765124 -18.749569 -14.067570 -10.041954 -10.024082 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13242 0.85925 0.95276 0.90157 1.13338 1.09557 1.18355 0.33550 0.26950 0.38668 1.13253 0.85916 0.97306 0.86940 1.15189 1.16184 1.06152 0.32685 0.40959 0.31771 1.13235 0.85944 0.94750 0.89782 1.07685 1.12258 1.24677 0.33404 0.36565 0.50193 1.13255 0.85913 0.97889 0.85742 1.20364 1.10575 1.06079 0.38625 0.24921 0.38112 1.15918 0.83110 0.83626 0.71848 1.02362 0.99076 1.09765 0.19901 0.11421 0.40328 1.17427 0.81388 0.74559 0.50622 0.88740 0.90068 0.84146 -0.04095 -0.03215 0.18815 1.17437 0.81397 0.75371 0.39347 0.89131 0.89369 0.80200 -0.07223 -0.14052 0.17170 1.17427 0.81400 0.75215 0.38264 0.86660 0.85278 0.88343 -0.02679 -0.06746 0.19591 1.17434 0.81421 0.75558 0.49409 0.91130 0.86200 0.82850 0.12270 0.17036 0.23303 1.17417 0.81434 0.72249 0.72394 0.91054 0.89511 0.93444 0.19554 0.18906 0.23152 1.17458 0.81376 0.79865 0.27728 0.89027 0.78570 0.78191 0.09527 0.10244 0.10738 1.17460 0.81389 0.79938 0.23874 0.77497 0.92117 0.75490 0.10486 0.14171 0.16618 1.17444 0.81420 0.75144 0.60453 0.74131 0.86421 0.96908 0.04927 0.13994 0.14651 1.17423 0.81440 0.72803 0.67433 0.88404 0.92177 0.91107 0.15301 0.21407 0.19313 0.51266 0.21469 0.48221 0.16309 0.50680 0.25796 0.51115 0.27630 0.50484 0.23080 0.51060 0.25936 0.51534 0.25227 0.50743 0.27749 0.50875 0.26448 0.50875 0.24390 0.47170 0.14107 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 25 O O O O N C C C C C C C C C H H H H H H H H H H H -0.250177 -0.263549 -0.484918 -0.214735 -0.373531 0.015462 0.318520 0.172464 -0.366103 -0.791159 0.172761 0.109607 -0.254929 -0.668080 0.272649 0.354697 0.235246 0.212555 0.264358 0.230047 0.232390 0.215079 0.226767 0.247344 0.387236 0.00000 1.06645943e+00 5.75511060e-01 6.30038998e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7107 1.4628 1.6014 3.4716 -66.6256 -73.4191 -85.3076 5.7098 -2.0975 -1.5608 8.4918 1.6983 -10.1901 5.7098 -2.0975 -1.5608 93.6218 -15.3724 0.4920 35.3429 -38.0877 22.5925 29.1738 -21.0945 -0.2024 -7.3695 -1986.6756 -1388.2992 -332.4916 -77.5612 -47.0870 -99.9882 150.8168 -47.0453 186.2217 -477.4034 -434.0117 -294.9902 45.1515 7.8530 -50.7551 0 -704.3689162 4.257E-9 5.02E-5 6.3134765,1.2626436,-7.5761202,4.2450785,-1.5594362,-1.1604506 C01 [X(C9H11N1O4)] 1.0664594 0.5755111 0.630039 @ 0.000011244 0.000110737 0.000024376 -0.000053169 0.000004286 -0.000085632 0.000027958 0.000001681 0.000032616 0.000000039 0.000083115 0.000013982 -0.000037876 -0.000006232 0.000013689 0.000088530 0.000084025 0.000004033 0.000050931 -0.000019959 -0.000013965 -0.000055550 0.000101918 0.000028488 -0.000014278 -0.000027058 0.000010292 0.000068842 0.000029132 -0.000144185 -0.000067035 -0.000136487 0.000076830 0.000027357 -0.000209066 -0.000045067 -0.000004565 -0.000030070 -0.000004653 0.000012584 -0.000039573 0.000018993 0.000000967 0.000032578 0.000013615 0.000030506 -0.000012807 -0.000034487 -0.000049518 0.000019936 0.000033243 -0.000013519 0.000008058 0.000052758 -0.000027637 -0.000036823 0.000023769 -0.000007250 -0.000020765 -0.000007050 0.000004657 0.000008294 -0.000027797 -0.000022346 0.000011142 -0.000006798 0.000004481 0.000003589 0.000018782 0.000009244 0.000021638 -0.000004711 0.000015402 0.000018713 0.000008878 186.10059999999993 AuxInfo=1/0/N:14,10,13,9,7,6,8,12,11,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1/rA:25OO1OO1NC3C3C3C3CC3C3CCHHHHHHHHHHH/rB:;;;;;s6;s5s6;s5s7;s7;s1s2s6;s3s4s8;s1;s13;s9;s5;s10;s10;s10;s13;s13;s14;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000235045 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H11NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.10059999999993 0 1 AuxInfo=1/0/N:14,10,13,9,7,6,8,12,11,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1/rA:25OO1OO1NC3C3C3C3CC3C3CCHHHHHHHHHHH/rB:;;;;;s6;s5s6;s5s7;s7;s1s2s6;s3s4s8;s1;s13;s9;s5;s10;s10;s10;s13;s13;s14;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6934.inp" -scrdir="/scratch/" chk=000235045-Freq.chk nprocshared=4 mem=7GB #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 000235045 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 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 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| 0.000223 0.000060 0.026228 0.007261 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.532777e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 895.8454330086 162 380 162 52 52 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 25 25 25 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 0 186.10059999999993 AuxInfo=1/0/N:14,10,13,9,7,6,8,12,11,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1/rA:25OO1OO1NC3C3C3C3CC3C3CCHHHHHHHHHHH/rB:;;;;;s6;s5s6;s5s7;s7;s1s2s6;s3s4s8;s1;s13;s9;s5;s10;s10;s10;s13;s13;s14;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335378 0.000000 4.539224 5.878276 0.000000 2.903127 4.533197 2.334819 0.000000 4.259007 4.656966 2.619070 3.654498 0.000000 2.375855 2.427149 3.761828 3.258098 2.261871 0.000000 3.676886 3.049999 4.558343 4.578190 2.266231 1.442127 0.000000 2.962875 3.718114 2.356395 2.460446 1.396050 1.422414 2.314876 0.000000 4.592804 4.372241 3.996163 4.726423 1.382532 2.284328 1.407280 2.279044 0.000000 4.423132 3.079116 6.061021 5.892463 3.723985 2.642746 1.505664 3.781381 2.596065 0.000000 1.389308 1.260325 4.711569 3.445861 3.709796 1.478691 2.571908 2.616005 3.706138 3.171002 0.000000 3.176666 4.533831 1.432063 1.249636 2.463501 2.656031 3.762601 1.462572 3.646624 5.199756 3.369092 0.000000 1.493251 2.778636 5.822061 3.857829 5.737285 3.760082 4.977724 4.420235 6.017501 5.462252 2.456949 4.453058 0.000000 2.488501 3.362847 6.894275 5.156984 6.559649 4.545547 5.525428 5.369027 6.650238 5.731552 3.263580 5.594617 1.531631 0.000000 5.658486 5.294975 4.718777 5.730294 2.164855 3.352093 2.259874 3.308002 1.087788 3.006944 4.735775 4.595801 7.072705 7.633342 0.000000 5.046552 5.633896 2.258907 3.918975 1.020515 3.235280 3.258800 2.121037 2.163991 4.677110 4.642750 2.678715 6.518512 7.385816 2.586608 0.000000 4.296805 3.071467 6.512927 6.199816 4.324235 3.003003 2.169509 4.227087 3.303022 1.105635 3.212469 5.589457 5.203012 5.182946 3.740728 5.287164 0.000000 5.476337 4.162590 6.587912 6.728130 4.059003 3.527143 2.161624 4.453227 2.730466 1.103723 4.243381 5.909229 6.557794 6.792449 2.715498 4.893200 1.788201 0.000000 4.505048 2.670992 6.515782 6.056514 4.339367 2.961382 2.160575 4.206179 3.336088 1.103027 3.144252 5.525782 5.351122 5.705404 3.799312 5.306209 1.768076 1.796366 0.000000 2.121621 2.456758 6.293523 4.246189 6.064744 3.976260 5.116573 4.768597 6.246040 5.458806 2.563946 4.873097 1.104246 2.189325 7.287456 6.887690 5.306252 6.558979 5.126676 0.000000 2.049833 3.762497 5.693355 3.577026 6.098483 4.372769 5.709344 4.725874 6.594708 6.374052 3.260293 4.408579 1.101513 2.199709 7.671933 6.758257 6.169427 7.454951 6.306960 1.810217 0.000000 3.442132 4.178168 7.806173 5.918756 7.616005 5.581593 6.577584 6.385162 7.726746 6.717584 4.235098 6.499234 2.170694 1.106056 8.715845 8.429476 6.155371 7.781452 6.596889 2.556936 2.538402 0.000000 2.716461 4.034222 6.708842 5.185596 6.488108 4.702465 5.661697 5.361792 6.650919 5.978465 3.661108 5.536611 2.183203 1.103759 7.605260 7.245232 5.356692 6.986850 6.148198 3.105803 2.555236 1.790191 0.000000 2.800684 2.902126 7.251010 5.676653 6.505630 4.387930 5.127195 5.440635 6.365487 5.063671 3.104398 5.937312 2.181358 1.102802 7.280560 7.411638 4.417920 6.094713 4.993529 2.509724 3.111192 1.790285 1.796245 0.000000 4.982015 6.507092 0.992871 2.387219 3.605112 4.567805 5.481936 3.213634 4.979761 6.975907 5.341674 1.980740 6.115208 7.251096 5.702112 3.206054 7.404690 7.545002 7.374264 6.596674 5.810426 8.080174 7.053238 7.730902 0.000000 C9H11NO4 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 0 186.10059999999993 AuxInfo=1/0/N:14,10,13,9,7,6,8,12,11,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1/rA:25OO1OO1NC3C3C3C3CC3C3CCHHHHHHHHHHH/rB:;;;;;s6;s5s6;s5s7;s7;s1s2s6;s3s4s8;s1;s13;s9;s5;s10;s10;s10;s13;s13;s14;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.8300408 0.5703724 0.3607461 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= 5671 NPrTT= 29247 LenC2= 5248 LenP2D= 17732. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.03D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 159 159 159 159 159 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -704.029206341952 -704.111051704547 -0.081845362595 -704.147540082347 -0.036488377800 -703.709491716418 0.438048365929 -704.345860147331 -0.636368430913 -704.365099929225 -0.019239781895 -704.368535065425 -0.003435136200 -704.368847721366 -0.000312655941 -704.368889111141 -0.000041389776 -704.368898006591 -0.000008895450 -704.368900942778 -0.000002936187 -704.368900832704 0.000000110074 -704.368901109632 -0.000000276928 -704.368901145554 -0.000000035922 -704.368901183915 -0.000000038360 -704.368901184253 -0.000000000339 -704.368901184343 -0.000000000089 -704.368901184355 -0.000000000013 -704.368901184355 0.000000000001 -704.368901184 19 7.011666473486e+02 -3.440346170129e+03 1.138965188588e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431042. IVT= 99544 IEndB= 99544 NGot= 939524096 MDV= 852258347 LenX= 852258347 LenY= 852231662 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= 13203 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89338994. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.33D-15 1.28D-09 XBig12= 3.84D+02 1.53D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.33D-15 1.28D-09 XBig12= 1.83D+02 2.60D+00. 75 vectors produced by pass 2 Test12= 7.33D-15 1.28D-09 XBig12= 8.42D-01 8.47D-02. 75 vectors produced by pass 3 Test12= 7.33D-15 1.28D-09 XBig12= 4.34D-04 1.96D-03. 52 vectors produced by pass 4 Test12= 7.33D-15 1.28D-09 XBig12= 5.17D-08 1.87D-05. 10 vectors produced by pass 5 Test12= 7.33D-15 1.28D-09 XBig12= 5.24D-12 1.97D-07. 2 vectors produced by pass 6 Test12= 7.33D-15 1.28D-09 XBig12= 7.70D-16 3.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 364 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 144.590 3.670 152.184 9.316 1.734 69.373 260.112 11.238 309.572 41.245 -0.590 119.544 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1059.400S 2017-12-18T00:07:34.000+01:00 -18.80963 -18.79267 -18.76511 -18.74956 -14.06757 -10.04195 -10.02408 -9.96181 -9.94734 -9.94591 -9.92724 -9.92414 -9.89188 -9.88644 -1.01188 -0.99591 -0.93462 -0.92171 -0.91770 -0.74693 -0.71437 -0.68984 -0.64854 -0.61518 -0.58941 -0.55569 -0.52725 -0.49875 -0.48166 -0.44484 -0.43611 -0.41540 -0.41310 -0.40749 -0.39399 -0.39000 -0.37870 -0.37468 -0.35835 -0.34959 -0.34771 -0.34427 -0.33426 -0.32744 -0.31363 -0.28439 -0.27580 -0.24746 -0.23503 -0.23118 -0.21791 -0.21301 -0.09393 -0.03429 0.00854 0.02986 0.05669 0.06369 0.07824 0.09619 0.10706 0.11277 0.11774 0.12524 0.13694 0.14962 0.16079 0.16228 0.17570 0.17718 0.17987 0.19301 0.20224 0.20564 0.22364 0.23359 0.23843 0.25044 0.25403 0.25766 0.27294 0.27810 0.28208 0.28947 0.30171 0.30964 0.32194 0.32993 0.34153 0.34936 0.35971 0.37442 0.38560 0.39630 0.42278 0.43427 0.43798 0.44471 0.45424 0.46406 0.47123 0.49182 0.49692 0.52627 0.54287 0.55811 0.56509 0.59993 0.62645 0.65583 0.67246 0.69408 0.71885 0.73791 0.75107 0.76136 0.78629 0.81872 0.82985 0.85672 0.86347 0.87593 0.88084 0.90700 0.91154 0.92907 0.95119 0.97123 1.00941 1.02986 1.04910 1.08156 1.09459 1.09747 1.10117 1.12036 1.13184 1.13419 1.16601 1.24832 1.27007 1.29692 1.33087 1.40725 1.60034 1.69541 1.70851 1.76071 22.27280 22.49056 22.50351 22.53204 22.60678 22.62191 22.62574 22.66904 22.75815 31.45847 41.45562 41.51874 41.54027 41.57119 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 25 O O O O N C C C C C C C C C H H H H H H H H H H H -0.250170 -0.263497 -0.484910 -0.214750 -0.373569 0.015214 0.318526 0.172444 -0.365968 -0.791141 0.172853 0.109691 -0.255048 -0.667986 0.272619 0.354687 0.235228 0.212550 0.264346 0.230086 0.232418 0.215062 0.226746 0.247335 0.387232 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 O O O N C C C C C C C C C -0.250170 -0.263497 -0.097678 -0.214750 -0.018882 0.015214 0.318526 0.172444 -0.093350 -0.079017 0.172853 0.109691 0.207456 0.021158 0.00000 1.18538369e+00 5.08978437e-02 6.76864167e-01 1.44589722e+02 3.66966645e+00 1.52183928e+02 9.31616486e+00 1.73416762e+00 6.93731574e+01 -7.3314 -4.4215 -2.3323 -0.0006 -0.0003 0.0004 27.1111 53.5718 57.1435 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 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|A|A|A 26.8696 53.5603 57.1333 71.4057 87.0193 110.7120 123.6759 172.6057 211.6684 219.3425 268.5436 293.0799 309.9958 356.0506 389.9372 413.4306 472.7433 530.6098 552.1480 610.3627 620.7022 628.3841 697.8574 709.5555 722.9136 751.9171 764.9278 803.4424 816.6083 827.2707 918.0112 987.5253 1000.8388 1048.3388 1053.0558 1063.1505 1095.6314 1122.5221 1157.6694 1186.4092 1252.3508 1276.7484 1281.8277 1334.7200 1353.6778 1388.6622 1402.9142 1411.8384 1432.6968 1455.3220 1457.5866 1462.0828 1477.3033 1484.9594 1507.4969 1556.1414 1613.9216 1681.8262 2989.8094 2991.4992 3028.6056 3072.1000 3086.7208 3093.2738 3096.5538 3119.4217 3233.1717 3555.0533 3584.0281 3.4439 6.4091 3.2180 5.1882 1.3297 2.8482 3.9156 3.8874 2.1885 1.8127 4.8255 3.9804 2.8611 5.1324 8.0992 4.3032 4.0027 1.2835 5.2054 3.8891 4.6091 3.7613 2.3687 1.6959 4.5887 3.7173 6.9350 1.3819 1.4297 3.6620 6.6786 1.7262 2.3981 1.4966 3.7951 2.9146 2.1277 1.6319 1.7029 1.7273 3.8007 1.1519 2.1063 3.5280 1.3467 1.2365 2.9639 1.5003 3.3813 1.1301 1.0467 1.0440 1.1810 1.0565 6.3142 4.5640 9.7494 9.0456 1.0376 1.0360 1.0597 1.0964 1.0973 1.1029 1.0999 1.1060 1.0990 1.0648 1.0816 0.0015 0.0108 0.0062 0.0156 0.0059 0.0206 0.0353 0.0682 0.0578 0.0514 0.2050 0.2014 0.1620 0.3834 0.7256 0.4334 0.5271 0.2129 0.9350 0.8536 1.0462 0.8751 0.6797 0.5031 1.4129 1.2383 2.3908 0.5256 0.5617 1.4766 3.3161 0.9918 1.4153 0.9691 2.4796 1.9410 1.5048 1.2115 1.3446 1.4325 3.5121 1.1064 2.0390 3.7031 1.4540 1.4049 3.4369 1.7620 4.0892 1.4102 1.3102 1.3149 1.5186 1.3726 8.4544 6.5116 14.9621 15.0747 5.4646 5.4624 5.7270 6.0969 6.1597 6.2175 6.2140 6.3410 6.7690 7.9287 8.1857 1.1189 4.8362 1.3755 1.4224 0.5911 0.2750 1.7641 1.7119 2.5066 0.9420 1.7426 1.8590 12.0766 6.5794 2.2617 8.3394 5.3259 109.4969 9.4162 39.9026 27.5622 30.3220 18.3944 101.2333 15.2005 6.5178 7.5251 12.8279 3.5438 0.8020 319.3505 0.9695 3.2120 8.0155 232.2043 189.2870 13.3843 20.9391 27.0865 39.6658 173.8034 10.0534 44.8220 44.0221 0.2487 27.8327 75.0743 1.0402 44.9969 31.2933 13.9518 12.4214 22.2552 12.6349 112.0378 49.5103 143.1722 384.0304 26.7966 24.3513 26.6770 19.6946 38.7197 1.1197 14.4888 28.7288 0.8593 53.3615 126.3140 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.02 -0.14 -0.03 0.15 0.16 -0.04 0.00 0.09 -0.02 -0.02 0.05 -0.01 -0.01 -0.02 0.00 0.02 -0.02 0.03 0.01 -0.05 -0.02 0.00 0.00 0.02 -0.01 -0.05 0.06 0.03 -0.09 -0.01 0.06 0.01 -0.03 -0.01 0.05 -0.01 0.03 -0.12 0.06 -0.23 0.08 0.04 -0.02 -0.06 -0.02 -0.03 0.00 -0.05 0.01 -0.20 0.07 0.01 0.05 0.20 0.08 -0.15 -0.09 0.26 -0.02 0.00 0.03 -0.38 0.05 -0.19 0.08 0.14 -0.46 -0.01 0.05 -0.21 0.35 -0.04 0.00 0.12 -0.03 -0.04 0.00 -0.03 0.07 0.20 0.15 0.06 -0.20 -0.03 -0.10 0.33 0.03 0.00 -0.13 -0.01 -0.02 0.08 0.00 -0.01 0.01 0.01 -0.01 0.00 0.03 0.00 -0.12 0.00 -0.01 0.05 -0.02 0.01 0.12 0.03 -0.02 0.07 -0.01 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