Gaussian 09 GINC-KIMIK2028 CBGUSER 000137482 EM64L-G09RevD.01 11-Jul-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 154.10179999999997 0 1 AuxInfo=1/0/N:12,10,8,11,7,6,4,5,9,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,11.1/rA:25OO1NC3C3C3C3CC3CCCHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s4;s1s2s5;s6;s1;s11;s3;s7;s8;s8;s8;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25861.inp" -scrdir="/scratch/" chk=000137482.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 000137482 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 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 1 1 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 3 4 4 5 5 6 6 7 8 8 8 10 10 10 11 11 11 12 12 12 9 11 9 4 6 13 5 8 7 9 7 10 14 15 16 17 18 19 20 12 21 22 23 24 25 1.3809 1.4322 1.2435 1.3703 1.3705 1.0111 1.3775 1.4761 1.4168 1.435 1.3773 1.4745 1.0819 1.0952 1.0948 1.0949 1.0948 1.0948 1.0949 1.5138 1.0955 1.0955 1.0935 1.095 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A42 A43 9 4 4 6 3 3 5 4 4 7 3 3 7 5 5 6 4 4 4 15 15 16 1 1 2 6 6 6 18 18 19 1 1 1 12 12 21 11 11 11 23 23 24 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 6 13 13 5 8 8 7 9 9 7 10 10 6 14 14 15 16 17 16 17 17 2 5 5 18 19 20 19 20 20 12 21 22 21 22 22 23 24 25 24 25 25 117.1115 109.5771 125.3139 125.109 107.8364 120.9603 131.2033 107.372 125.0115 127.6164 107.8389 121.3257 130.8352 107.3755 127.3392 125.2853 111.8268 110.6292 110.6249 107.5829 107.5781 108.4583 121.6628 114.185 124.1523 111.1565 110.7188 110.7204 107.8829 107.8779 108.3659 109.0119 109.365 109.3599 109.8254 109.828 109.4347 110.9576 110.5963 110.5987 108.8592 108.8567 106.8585 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 9 9 9 6 6 13 13 4 4 13 13 3 3 8 8 3 3 3 5 5 5 4 4 9 9 4 4 7 7 3 3 10 10 3 3 3 7 7 7 1 1 1 21 21 21 22 22 22 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 9 9 11 11 11 4 4 4 4 6 6 6 6 5 5 5 5 8 8 8 8 8 8 7 7 7 7 9 9 9 9 7 7 7 7 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 2 5 12 21 22 5 8 5 8 7 10 7 10 7 9 7 9 15 16 17 15 16 17 6 14 6 14 1 2 1 2 5 14 5 14 18 19 20 18 19 20 23 24 25 23 24 25 23 24 25 -0.0018 179.9792 -179.9979 -59.9094 59.9134 -0.0326 179.9091 -179.999 -0.0574 0.046 179.9427 -179.9875 -0.0908 0.0067 -179.9913 -179.9268 0.0751 0.0215 119.9213 -119.8693 179.9477 -60.1525 60.0569 0.0211 -179.9807 -179.9809 0.0173 -179.9752 0.0053 0.0271 -179.9924 -0.0408 179.961 -179.9241 0.0777 179.8689 -60.236 59.9791 -0.2611 119.634 -120.1509 179.9981 -59.0903 59.088 60.1941 -178.8943 -60.716 -60.2025 60.7091 178.8874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 150 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= 4851 NPrTT= 24601 LenC2= 4512 LenP2D= 15408. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.10D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00583 0.01082 0.01101 0.01266 0.01626 0.01665 0.01703 0.01930 0.01945 0.02083 0.02098 0.02176 0.02243 0.03967 0.05464 0.05547 0.05799 0.05963 0.07089 0.07250 0.07289 0.07513 0.10274 0.13567 0.14543 0.15365 0.16000 0.16000 0.16000 0.16000 0.16000 0.16008 0.16035 0.16072 0.16206 0.18349 0.22224 0.24043 0.24349 0.24941 0.25000 0.25046 0.25178 0.27420 0.29771 0.31692 0.33839 0.34188 0.34230 0.34237 0.34252 0.34259 0.34260 0.34266 0.34305 0.34443 0.35003 0.35301 0.35789 0.37221 0.39951 0.41232 0.44485 0.45972 0.47995 0.49408 0.50379 0.52101 0.84065 RFO step: Lambda=-9.11635887D-07. 1 2 3 0.00130482 0.00000179 0.00000000 0.00000105 0.00000082 0.00000082 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 A42 A43 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 2.66377 2.81558 2.38836 2.62581 2.66785 1.92687 2.67244 2.83695 2.73645 2.75895 2.63343 2.83858 2.05499 2.08900 2.08653 2.08653 2.08254 2.09325 2.09324 2.88369 2.08913 2.08913 2.08916 2.08547 2.08547 2.01411 1.94300 2.16467 2.17552 1.85409 2.13938 2.28972 1.88359 2.16244 2.23715 1.85976 2.12503 2.29840 1.88434 2.18906 2.20979 1.94459 1.93673 1.93672 1.89775 1.89776 1.84715 2.12914 1.94827 2.20577 1.91385 1.96000 1.95999 1.87401 1.87401 1.87796 1.86210 1.89618 1.89623 1.96262 1.96260 1.88231 1.91880 1.93492 1.93491 1.89145 1.89145 1.89112 -0.00185 -3.13965 3.14156 -1.02175 1.02168 0.00012 3.14156 -3.14137 0.00007 0.00007 3.14138 3.14156 -0.00031 -0.00025 3.14140 3.14151 -0.00003 0.00007 2.11741 -2.11727 3.14148 -1.02437 1.02413 0.00030 -3.14153 -3.14136 0.00000 3.13954 0.00195 -0.00198 -3.13958 -0.00022 -3.14157 -3.14150 0.00034 3.13930 -1.06194 1.05735 -0.00265 2.07930 -2.08459 3.14157 -1.05060 1.05056 1.06442 -3.12775 -1.02659 -1.06443 1.02658 3.12774 -0.00021 -0.00024 0.00014 0.00012 -0.00003 0.00004 -0.00006 0.00001 0.00015 0.00015 0.00006 0.00005 0.00000 0.00010 0.00003 0.00003 0.00004 0.00007 0.00007 0.00007 0.00004 0.00004 0.00004 0.00006 0.00006 -0.00001 0.00007 -0.00006 -0.00001 -0.00006 0.00003 0.00002 0.00004 0.00001 -0.00006 -0.00002 0.00001 0.00001 -0.00003 0.00008 -0.00005 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00005 -0.00006 0.00001 -0.00002 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00004 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00011 -0.00012 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00013 -0.00012 0.00012 -0.00012 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00002 0.00002 0.00001 -0.00052 -0.00149 0.00022 0.00026 -0.00004 0.00009 0.00008 0.00000 0.00008 0.00026 0.00022 0.00008 0.00003 0.00014 0.00004 0.00004 0.00005 0.00009 0.00009 0.00031 0.00021 0.00020 0.00003 0.00008 0.00008 0.00059 -0.00009 -0.00019 0.00028 0.00000 -0.00012 0.00012 0.00007 -0.00001 -0.00006 0.00014 0.00008 -0.00022 -0.00012 0.00027 -0.00015 -0.00010 0.00000 0.00002 0.00002 0.00001 0.00006 0.00002 0.00006 -0.00008 -0.00021 0.00008 0.00008 0.00005 0.00005 -0.00004 0.00042 0.00056 0.00052 -0.00041 -0.00039 -0.00062 -0.00029 0.00003 0.00003 0.00010 0.00010 0.00003 0.00179 -0.00187 0.00003 0.00010 -0.00003 -0.00017 -0.00006 -0.00013 -0.00003 0.00003 -0.00001 0.00000 -0.00004 0.00023 0.00016 0.00011 0.00004 -0.00007 -0.00012 -0.00003 0.00007 0.00002 0.00011 -0.00022 -0.00007 -0.00015 0.00001 0.00201 -0.00184 0.00192 -0.00192 0.00012 -0.00004 0.00016 0.00001 -0.00006 -0.00009 -0.00003 -0.00011 -0.00014 -0.00009 0.00002 -0.00002 0.00006 -0.00069 -0.00074 -0.00066 0.00070 0.00066 0.00074 -0.00018 0.00015 -0.00003 0.00003 -0.00014 -0.00001 -0.00024 0.00001 0.00025 0.00012 -0.00005 0.00006 -0.00003 0.00015 0.00003 0.00003 0.00004 0.00010 0.00010 0.00000 -0.00003 -0.00003 0.00005 0.00009 0.00009 -0.00031 0.00034 -0.00018 -0.00016 -0.00025 0.00019 0.00005 0.00013 0.00008 -0.00021 -0.00019 0.00003 0.00016 -0.00003 0.00034 -0.00032 -0.00013 0.00013 0.00012 -0.00021 -0.00021 0.00030 0.00017 -0.00021 0.00004 0.00007 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00004 -0.00004 -0.00011 -0.00011 0.00033 0.00013 -0.00004 -0.00004 0.00009 0.00009 -0.00023 0.00007 -0.00007 0.00001 -0.00016 0.00019 0.00007 0.00007 -0.00003 -0.00003 -0.00017 -0.00007 -0.00007 0.00003 0.00005 0.00001 0.00005 0.00000 0.00000 -0.00026 0.00027 0.00000 -0.00026 0.00028 -0.00016 -0.00003 -0.00011 0.00002 0.00009 -0.00005 0.00003 -0.00011 0.00020 0.00007 0.00009 -0.00004 0.00013 0.00017 0.00011 0.00026 0.00029 0.00024 0.00000 0.00017 -0.00017 0.00014 0.00031 -0.00003 -0.00013 0.00004 -0.00030 -0.00069 -0.00134 0.00019 0.00028 -0.00018 0.00007 -0.00016 0.00001 0.00033 0.00038 0.00017 0.00014 -0.00001 0.00029 0.00008 0.00008 0.00009 0.00019 0.00019 0.00031 0.00018 0.00017 0.00008 0.00017 0.00017 0.00028 0.00025 -0.00036 0.00011 -0.00025 0.00007 0.00017 0.00020 0.00007 -0.00027 -0.00005 0.00011 -0.00006 -0.00015 0.00061 -0.00046 -0.00024 0.00013 0.00014 -0.00019 -0.00020 0.00036 0.00020 -0.00015 -0.00004 -0.00015 0.00008 0.00006 0.00004 0.00004 -0.00007 0.00039 0.00052 0.00048 -0.00052 -0.00050 -0.00028 -0.00015 -0.00001 -0.00001 0.00019 0.00019 -0.00020 0.00185 -0.00193 0.00005 -0.00006 0.00015 -0.00010 0.00001 -0.00016 -0.00005 -0.00014 -0.00008 -0.00007 -0.00001 0.00029 0.00017 0.00016 0.00005 -0.00007 -0.00038 0.00025 0.00007 -0.00024 0.00039 -0.00038 -0.00010 -0.00025 0.00003 0.00210 -0.00189 0.00196 -0.00203 0.00031 0.00003 0.00025 -0.00004 0.00007 0.00008 0.00008 0.00014 0.00015 0.00015 0.00002 0.00015 -0.00011 -0.00056 -0.00043 -0.00069 0.00057 0.00069 0.00043 2.66308 2.81424 2.38855 2.62609 2.66767 1.92694 2.67228 2.83696 2.73678 2.75933 2.63360 2.83872 2.05498 2.08929 2.08661 2.08661 2.08263 2.09344 2.09343 2.88400 2.08931 2.08931 2.08924 2.08564 2.08564 2.01439 1.94324 2.16431 2.17563 1.85385 2.13945 2.28989 1.88379 2.16252 2.23688 1.85971 2.12514 2.29834 1.88419 2.18967 2.20933 1.94435 1.93686 1.93686 1.89756 1.89756 1.84751 2.12933 1.94811 2.20574 1.91371 1.96008 1.96005 1.87405 1.87405 1.87788 1.86248 1.89670 1.89670 1.96210 1.96210 1.88203 1.91865 1.93490 1.93490 1.89164 1.89164 1.89092 0.00000 -3.14159 -3.14158 -1.02181 1.02183 0.00002 3.14158 -3.14154 0.00002 -0.00007 3.14130 3.14148 -0.00033 0.00004 3.14157 -3.14151 0.00002 0.00001 2.11703 -2.11703 3.14155 -1.02461 1.02452 -0.00008 3.14155 3.14157 0.00002 -3.14154 0.00006 -0.00002 3.14158 0.00009 -3.14154 -3.14125 0.00030 3.13937 -1.06186 1.05743 -0.00251 2.07945 -2.08444 3.14159 -1.05045 1.05045 1.06386 -3.12818 -1.02728 -1.06387 1.02728 3.12818 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000236 0.000056 0.005643 0.001305 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.321947e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 3 3 3 4 4 5 5 6 6 7 8 8 8 10 10 10 11 11 11 12 12 12 9 11 9 4 6 13 5 8 7 9 7 10 14 15 16 17 18 19 20 12 21 22 23 24 25 1.4096 1.4899 1.2639 1.3895 1.4118 1.0197 1.4142 1.5012 1.4481 1.46 1.3936 1.5021 1.0875 1.1055 1.1041 1.1041 1.102 1.1077 1.1077 1.526 1.1055 1.1055 1.1055 1.1036 1.1036 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 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 A42 A43 9 4 4 6 3 3 5 4 4 7 3 3 7 5 5 6 4 4 4 15 15 16 1 1 2 6 6 6 18 18 19 1 1 1 12 12 21 11 11 11 23 23 24 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 6 13 13 5 8 8 7 9 9 7 10 10 6 14 14 15 16 17 16 17 17 2 5 5 18 19 20 19 20 20 12 21 22 21 22 22 23 24 25 24 25 25 115.4 111.3254 124.0266 124.648 106.2317 122.5773 131.191 107.922 123.8988 128.1793 106.5564 121.7551 131.6885 107.9645 125.4238 126.6117 111.4166 110.9663 110.9657 108.7329 108.7336 105.8339 121.9907 111.6274 126.3815 109.6558 112.2998 112.2991 107.3728 107.373 107.599 106.6902 108.6433 108.6457 112.4497 112.4489 107.8485 109.9392 110.8625 110.8623 108.3723 108.3721 108.3529 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 11 11 9 9 9 6 6 13 13 4 4 13 13 3 3 8 8 3 3 3 5 5 5 4 4 9 9 4 4 7 7 3 3 10 10 3 3 3 7 7 7 1 1 1 21 21 21 22 22 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 9 9 11 11 11 4 4 4 4 6 6 6 6 5 5 5 5 8 8 8 8 8 8 7 7 7 7 9 9 9 9 7 7 7 7 10 10 10 10 10 10 12 12 12 12 12 12 12 12 2 5 12 21 22 5 8 5 8 7 10 7 10 7 9 7 9 15 16 17 15 16 17 6 14 6 14 1 2 1 2 5 14 5 14 18 19 20 18 19 20 23 24 25 23 24 25 23 24 -0.1061 -179.8888 -180.0019 -58.5421 58.5378 0.0068 179.9983 -179.9874 0.004 0.0037 179.9878 179.998 -0.0179 -0.0144 179.989 -180.0048 -0.0015 0.0042 121.3187 -121.3109 179.9934 -58.6921 58.6783 0.017 180.0034 180.0135 -0.0002 -180.1174 0.1115 -0.1133 180.1156 -0.0126 -179.9988 -179.9945 0.0193 179.8685 -60.8447 60.582 -0.1519 119.1349 -119.4384 179.9986 -60.1951 60.1926 60.987 -179.2067 -58.819 -60.9874 58.8189 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 154.10179999999997 AuxInfo=1/0/N:12,10,8,11,7,6,4,5,9,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,11.1/rA:25OO1NC3C3C3C3CC3CCCHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s4;s1s2s5;s6;s1;s11;s3;s7;s8;s8;s8;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.292520 0.000000 4.554684 4.243599 0.000000 3.673097 2.925031 1.370349 0.000000 2.364223 2.368276 2.220728 1.377470 0.000000 4.202762 4.605347 1.370506 2.239360 2.251579 0.000000 2.868749 3.689823 2.220735 2.251682 1.416781 1.377278 0.000000 4.533636 2.993772 2.477521 1.476141 2.599091 3.638889 3.708643 0.000000 1.380878 1.243457 3.607817 2.494936 1.434968 3.649543 2.558949 3.173814 0.000000 5.449192 6.070066 2.480694 3.639626 3.705747 1.474535 2.593652 4.942302 5.068143 0.000000 1.432218 2.694996 5.900509 4.886341 3.680815 5.630108 4.300962 5.490172 2.400138 6.878688 0.000000 2.399066 4.185014 6.908637 6.071944 4.753476 6.377782 5.000607 6.856360 3.688366 7.436554 1.513826 0.000000 5.548530 5.044144 1.011060 2.121766 3.195699 2.120002 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1.107703 7.657260 8.185084 2.927752 3.807306 5.314158 5.903409 6.164761 1.780580 0.000000 6.183504 6.754694 2.896074 4.153640 4.376297 2.178538 3.361531 5.361157 5.775788 1.107696 7.660398 8.189339 2.924590 3.809774 5.311848 6.163174 5.902536 1.780576 1.787727 0.000000 2.120195 2.670702 6.253561 5.158955 4.055642 6.128281 4.840332 5.591086 2.705386 7.452793 1.105521 2.199827 7.195204 4.713581 6.683384 5.521013 5.229742 7.443447 8.190098 7.995541 0.000000 2.120225 2.669345 6.251528 5.157018 4.054502 6.126723 4.839333 5.588876 2.705392 7.451175 1.105521 2.199818 7.192930 4.713275 6.680907 5.226003 5.520523 7.442828 7.990598 8.190854 1.787050 0.000000 3.393584 4.863384 7.972083 7.077699 5.765549 7.493447 6.100688 7.755560 4.588234 8.595638 2.168284 1.105534 8.978054 5.558003 8.844814 7.585159 7.587340 8.290817 9.280101 9.284548 2.549584 2.549576 0.000000 2.673044 4.654018 6.950902 6.257715 4.882773 6.294641 4.928634 7.171409 4.007825 7.269193 2.178529 1.103583 7.962799 4.258864 8.203283 7.020671 7.243525 6.884703 7.862776 8.068090 3.113765 2.548988 1.791423 0.000000 2.673020 4.654802 6.952737 6.259319 4.883724 6.296162 4.929618 7.173140 4.007824 7.270856 2.178526 1.103584 7.964861 4.259203 8.205310 7.243268 7.024121 6.885374 8.065728 7.869444 2.548997 3.113758 1.791422 1.789623 0.000000 1.5075956 0.5310395 0.3966541 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= 144 144 144 144 144 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 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= 4851 NPrTT= 24601 LenC2= 4504 LenP2D= 15306. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.24D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -554.948909984544 -554.960117151864 -0.011207167320 -555.142174785730 -0.182057633867 -554.527987072247 0.614187713483 -555.198414821757 -0.670427749510 -555.252540090329 -0.054125268572 -555.253984189600 -0.001444099270 -555.254065440534 -0.000081250934 -555.254080763333 -0.000015322800 -555.254082272748 -0.000001509414 -555.254038302306 0.000043970442 -555.254038376904 -0.000000074598 -555.254038463232 -0.000000086328 -555.254038510632 -0.000000047400 -555.254038523821 -0.000000013189 -555.254038524176 -0.000000000355 -555.254038524230 -0.000000000053 -555.254038524238 -0.000000000008 -555.254038524 18 5.534474658200e+02 -2.690756732748e+03 8.848736730151e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 939524096 MDV= 881857251 LenX= 881857251 LenY= 881835494 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.23681894e+00 -4.37678511e-01 4.44072645e-04 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 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.017979402 -0.025218077 0.000001654 -0.013101385 0.030829424 -0.000020202 0.005603610 0.010311077 0.000065821 0.012509019 0.029523512 0.000017405 -0.015674432 -0.012322151 -0.000038930 0.001210707 -0.026912882 -0.000113185 -0.002164532 -0.022630270 0.000053532 0.000690322 0.009091537 0.000000599 0.003185419 -0.000333501 0.000041481 0.004599231 -0.005994769 0.000066061 -0.022588664 0.005007765 0.000003845 0.005895094 -0.007959578 0.000022697 0.005489940 0.004027390 0.000013381 -0.003492797 -0.002033960 0.000009882 0.007542390 0.001247796 -0.000000443 -0.005291736 0.004677173 -0.002057905 -0.005272344 0.004648838 0.002030185 -0.001759526 -0.003449275 0.000006481 0.007025893 -0.002107719 -0.005909150 0.007031964 -0.002088924 0.005841179 -0.001354954 0.007750965 0.003455206 -0.001370061 0.007752119 -0.003465195 -0.006377554 0.002277032 -0.000000750 -0.000157197 -0.003059300 -0.005926768 -0.000157810 -0.003034223 0.005903116 0.030829424 0.009218751 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -555.264935448284 -555.264963061539 -0.000027613255 -555.264959907301 0.000003154238 -555.264963538109 -0.000003630808 -555.264963628400 -0.000000090291 -555.264963644539 -0.000000016139 -555.264963645385 -0.000000000846 -555.264963645446 -0.000000000061 -555.264963645451 -0.000000000005 -555.264963645 9 5.525643345281e+02 -2.666691920954e+03 8.734533987870e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 939524096 MDV= 881857251 LenX= 881857251 LenY= 881835494 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= 10731 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 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 -18.780611 -18.732931 -14.046296 -10.006149 -9.941803 -9.940412 -9.933179 -9.904220 -9.896544 -9.896416 -9.886349 -9.884884 -0.978518 -0.901999 -0.899016 -0.719047 -0.711190 -0.685313 -0.658956 -0.605306 -0.577469 -0.539105 -0.524009 -0.483363 -0.447401 -0.418361 -0.414955 -0.396663 -0.389524 -0.376475 -0.372129 -0.370294 -0.353310 -0.352105 -0.342892 -0.338816 -0.332230 -0.324819 -0.319098 -0.304567 -0.282253 -0.233025 -0.216253 -0.204974 -0.179615 -0.045406 0.006978 0.049699 0.076758 0.081156 0.084024 0.099317 0.110032 0.117706 0.132580 0.138596 0.148191 0.157444 0.165436 0.170575 0.173463 0.176906 0.187258 0.188623 0.192504 0.201678 0.207390 0.217763 0.233373 0.243612 0.255151 0.258506 0.265223 0.276574 0.281457 0.281742 0.295296 0.310136 0.319791 0.327137 0.327505 0.343501 0.364729 0.370964 0.371519 0.396366 0.403233 0.409586 0.427563 0.455871 0.464015 0.469912 0.503624 0.510285 0.519135 0.539934 0.548498 0.564911 0.598810 0.653385 0.677666 0.721488 0.748151 0.768749 0.804597 0.816799 0.851432 0.851848 0.867147 0.878179 0.913460 0.925965 0.970640 0.978313 0.999436 1.024677 1.052552 1.056476 1.067385 1.073055 1.081560 1.084967 1.094844 1.110928 1.136659 1.149620 1.254440 1.261611 1.286710 1.317167 1.327482 1.410850 1.705620 1.772597 22.345878 22.470226 22.508041 22.581102 22.622139 22.629647 22.644186 22.693658 22.764170 31.478092 41.540824 41.579901 29.115853 29.117366 22.045005 15.956098 15.956411 15.959818 15.957389 15.956379 15.955949 15.953316 15.954423 15.956658 2.470108 2.506289 2.122328 1.676800 1.542359 1.553166 1.400637 1.626121 1.589478 1.559131 1.511436 1.709682 1.387410 1.084967 1.613918 0.996386 1.528372 1.892756 0.973948 1.192382 1.411334 1.328641 1.289545 1.311964 1.483677 1.218634 1.461063 1.246990 2.142537 2.260047 1.505274 2.455993 1.344130 2.051430 1.693502 1.310120 2.146407 1.792608 1.020013 1.133045 1.189152 1.114033 1.245573 0.972415 1.115692 1.119310 1.436288 1.403600 1.064109 1.001656 1.517498 1.026151 1.524251 1.257094 1.564919 1.651501 1.469128 1.285610 1.285176 1.472246 1.544265 1.100451 1.471949 1.285468 1.694442 1.692009 1.725571 1.799831 1.277727 1.901958 2.162660 1.380433 2.311395 2.525495 1.425929 2.745993 2.005958 2.442338 2.155539 1.473942 1.727566 2.498424 1.574508 3.222227 2.073177 2.080676 2.746900 2.805107 2.719722 2.142701 2.656968 2.550437 2.679717 3.014531 2.742252 2.762979 2.722815 2.985177 3.157719 2.824717 2.879134 2.941792 2.971443 2.910100 2.779567 2.531836 2.473678 2.577450 2.560037 2.621545 2.607311 2.695614 2.841593 2.786613 3.036956 2.631479 2.746675 2.751725 2.808852 3.753551 5.091078 5.390605 57.409045 57.412413 57.405015 57.406104 57.391195 57.383623 57.388266 57.396741 57.384722 80.073418 105.848707 105.840540 5.525643345281D+02 PT673.400S 2017-07-11T23:14:54.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O N C C C C C C C C C H H H H H H H H H H H H H -0.260029 -0.270345 -0.424058 0.274676 0.059645 0.351386 -0.501787 -0.771162 0.144551 -0.816776 -0.215131 -0.685499 0.306110 0.276443 0.195853 0.258342 0.258292 0.254053 0.230856 0.230601 0.219111 0.219122 0.210935 0.227410 0.227398 0.00000 -9.94041 -9.93318 -9.90422 -9.89654 -9.89642 -9.88635 -9.88488 -0.97852 -0.90200 -0.89902 -0.71905 -0.71119 -0.68531 -0.65896 -0.60531 -0.57747 -0.53911 -0.52401 -0.48336 -0.44740 -0.41836 -0.41495 -0.39666 -0.38952 -0.37647 -0.37213 -0.37029 -0.35331 -0.35210 -0.34289 -0.33882 -0.33223 -0.32482 -0.31910 -0.30457 -0.28225 -0.23302 -0.21625 -0.20497 -0.17961 -0.04541 0.00698 0.04970 0.07676 0.08116 0.08402 0.09932 0.11003 0.11771 0.13258 0.13860 0.14819 0.15744 0.16544 0.17058 0.17346 0.17691 0.18726 0.18862 0.19250 0.20168 0.20739 0.21776 0.23337 0.24361 0.25515 0.25851 0.26522 0.27657 0.28146 0.28174 0.29530 0.31014 0.31979 0.32714 0.32751 0.34350 0.36473 0.37096 0.37152 0.39637 0.40323 0.40959 0.42756 0.45587 0.46402 0.46991 0.50362 0.51028 0.51914 0.53993 0.54850 0.56491 0.59881 0.65338 0.67767 0.72149 0.74815 0.76875 0.80460 0.81680 0.85143 0.85185 0.86715 0.87818 0.91346 0.92597 0.97064 0.97831 0.99944 1.02468 1.05255 1.05648 1.06739 1.07305 1.08156 1.08497 1.09484 1.11093 1.13666 1.14962 1.25444 1.26161 1.28671 1.31717 1.32748 1.41085 1.70562 1.77260 22.34588 22.47023 22.50804 22.58110 22.62214 22.62965 22.64419 22.69366 22.76417 31.47809 41.54082 41.57990 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 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 -18.78061 -18.73293 -14.04630 -10.00615 -9.94180 -9.94041 -9.93318 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13241 0.85926 0.95013 0.90662 0.98473 1.15992 1.26589 0.18501 0.36644 0.47484 1.13251 0.85919 0.97127 0.86481 1.27919 1.06371 1.03658 0.42551 0.24774 0.39977 1.15919 0.83109 0.83268 0.73822 0.99344 0.98905 1.12694 0.17864 0.14151 0.46413 1.17438 0.81407 0.75926 0.31576 0.83266 0.90779 0.81262 0.01842 -0.09846 0.19025 1.17423 0.81403 0.74323 0.44722 0.88526 0.89718 0.86746 -0.01321 -0.13987 0.25580 1.17436 0.81423 0.75636 0.29896 0.92417 0.78809 0.85309 -0.05451 -0.13919 0.22728 1.17432 0.81409 0.74254 0.56529 0.90132 0.92256 0.80990 0.07577 0.20508 0.26149 1.17417 0.81436 0.72429 0.70629 0.93353 0.86369 0.94451 0.19704 0.14739 0.25329 1.17460 0.81375 0.79796 0.27259 0.89300 0.81908 0.73890 0.07680 0.08874 0.18156 1.17417 0.81436 0.72138 0.71741 0.90619 0.90649 0.92626 0.21380 0.21435 0.21311 1.17443 0.81423 0.74970 0.59272 0.67485 0.92596 0.97516 0.02456 0.08560 0.19813 1.17422 0.81436 0.72623 0.68018 0.90712 0.87764 0.93323 0.18740 0.14225 0.23441 0.49524 0.20206 0.51198 0.21319 0.51064 0.29456 0.50419 0.23685 0.50420 0.23689 0.50828 0.24034 0.50789 0.26231 0.50789 0.26244 0.51341 0.26380 0.51340 0.26377 0.50796 0.28512 0.50909 0.26308 0.50909 0.26308 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 N C C C C C C C C C H H H H H H H H H H H H H -0.285258 -0.280288 -0.454902 0.273235 0.068648 0.357152 -0.472357 -0.758574 0.143014 -0.807530 -0.215342 -0.677053 0.302700 0.274834 0.194804 0.258959 0.258913 0.251379 0.229801 0.229665 0.222788 0.222836 0.206921 0.227831 0.227824 0.00000 1.23634384e+00 -4.44335780e-01 -1.47945927e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1425 -1.1294 -0.0038 3.3393 -50.5875 -71.5607 -73.3387 5.6045 -0.0059 -0.0039 14.5748 -6.3984 -8.1764 5.6045 -0.0059 -0.0039 20.8321 -6.8827 -0.1520 23.8179 -2.6935 -0.0785 -3.6188 4.6657 -0.0537 0.0049 -2253.0623 -968.4628 -99.7935 20.3422 0.0987 9.0628 -0.1735 0.1043 -0.0665 -593.8892 -453.0669 -178.2641 -0.0481 0.0628 -5.7974 0 -555.2649636 8.376E-9 1.084E-4 10.8359852,-4.757043,-6.0789422,4.166841,-0.0043736,-0.0028845 C01 [X(C9H13N1O2)] 1.2363438 -0.4443358 -0.0014795 @ -0.000061580 0.000180719 0.000131668 -0.000031333 0.000140009 0.000182135 -0.000020525 -0.000200352 -0.000010736 -0.000098450 0.000123254 0.000041558 0.000234635 0.000124648 0.000100758 0.000065301 0.000028815 -0.000015411 -0.000138126 -0.000111500 0.000049549 -0.000145830 -0.000043256 0.000004105 -0.000280686 -0.000227098 -0.000481570 -0.000020094 -0.000001037 -0.000007232 0.000379652 -0.000037421 0.000008156 -0.000080038 0.000009031 0.000006457 0.000022524 0.000039948 -0.000007152 0.000054312 -0.000035919 -0.000000160 0.000095155 0.000027870 0.000001531 0.000011329 0.000011351 -0.000040995 0.000015106 0.000017804 0.000039523 -0.000028839 -0.000027753 -0.000001336 0.000050742 0.000000438 -0.000048601 0.000045541 0.000000183 0.000050841 -0.000052097 0.000016915 0.000030776 -0.000038584 0.000016759 -0.000031487 -0.000036698 0.000024596 -0.000001013 0.000029401 -0.000039420 -0.000039684 0.000029182 -0.000038582 0.000038319 154.10179999999997 AuxInfo=1/0/N:12,10,8,11,7,6,4,5,9,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,11.1/rA:25OO1NC3C3C3C3CC3CCCHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s4;s1s2s5;s6;s1;s11;s3;s7;s8;s8;s8;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000137482 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 154.10179999999997 0 1 AuxInfo=1/0/N:12,10,8,11,7,6,4,5,9,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,11.1/rA:25OO1NC3C3C3C3CC3CCCHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s4;s1s2s5;s6;s1;s11;s3;s7;s8;s8;s8;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19259.inp" -scrdir="/scratch/" chk=000137482-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 000137482 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 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 1 1 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| 0.000482 0.000109 0.005915 0.002230 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.410391e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 685.4092209544 146 340 146 45 45 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 0 154.10179999999997 AuxInfo=1/0/N:12,10,8,11,7,6,4,5,9,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,11.1/rA:25OO1NC3C3C3C3CC3CCCHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s4;s1s2s5;s6;s1;s11;s3;s7;s8;s8;s8;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.339233 0.000000 4.582601 4.330509 0.000000 3.719461 3.002457 1.389518 0.000000 2.373931 2.432673 2.242602 1.414197 0.000000 4.233078 4.719422 1.411765 2.313141 2.298624 0.000000 2.879745 3.779803 2.248624 2.314560 1.448066 1.393553 0.000000 4.599687 3.066849 2.535915 1.501246 2.655196 3.742735 3.794925 0.000000 1.409606 1.263865 3.651005 2.536642 1.459977 3.721193 2.615728 3.218192 0.000000 5.507674 6.212249 2.545890 3.734241 3.782473 1.502114 2.642486 5.067373 5.171066 0.000000 1.489944 2.732042 5.982683 4.977205 3.741435 5.718640 4.369670 5.588484 2.451255 6.994265 0.000000 2.419610 4.226871 6.953734 6.138860 4.783457 6.413670 5.020131 6.942339 3.727692 7.493444 1.525982 0.000000 5.585315 5.135604 1.019653 2.134503 3.224998 2.160924 3.230202 2.800094 4.586668 2.816352 6.963552 7.967374 0.000000 2.711383 4.249858 3.306159 3.361332 2.259403 2.220833 1.087451 4.809623 2.992271 3.051288 4.127394 4.453127 4.256590 0.000000 5.636979 4.169534 2.656851 2.165115 3.525100 4.039907 4.435564 1.105450 4.281769 5.153379 6.680277 8.009162 2.493093 5.506211 0.000000 4.619577 2.858233 3.268403 2.158497 3.008492 4.365611 4.250451 1.104145 3.247952 5.719726 5.442035 6.846825 3.574265 5.189015 1.795869 0.000000 4.620431 2.859191 3.268354 2.158490 3.008408 4.365562 4.250465 1.104144 3.247765 5.719745 5.443604 6.848732 3.574160 5.189028 1.795878 1.761689 0.000000 5.466675 6.568322 3.442697 4.450415 4.165864 2.141135 2.799631 5.880283 5.414323 1.102033 6.911953 7.187070 3.865138 2.791384 6.096936 6.476908 6.476261 0.000000 6.180956 6.753736 2.897787 4.154474 4.375762 2.178553 3.360079 5.362636 5.774892 1.107703 7.657261 8.185084 2.927752 3.807305 5.314158 5.903410 6.164761 1.780580 0.000000 6.183504 6.754695 2.896074 4.153640 4.376297 2.178538 3.361531 5.361156 5.775788 1.107695 7.660398 8.189338 2.924590 3.809773 5.311847 6.163174 5.902536 1.780577 1.787728 0.000000 2.120194 2.670701 6.253561 5.158955 4.055642 6.128281 4.840332 5.591086 2.705386 7.452793 1.105521 2.199827 7.195204 4.713581 6.683384 5.521012 5.229742 7.443447 8.190097 7.995540 0.000000 2.120225 2.669344 6.251528 5.157017 4.054502 6.126723 4.839333 5.588875 2.705391 7.451175 1.105521 2.199819 7.192930 4.713275 6.680906 5.226002 5.520522 7.442828 7.990598 8.190853 1.787050 0.000000 3.393585 4.863384 7.972084 7.077699 5.765550 7.493448 6.100688 7.755560 4.588234 8.595638 2.168284 1.105535 8.978054 5.558003 8.844814 7.585158 7.587340 8.290817 9.280101 9.284548 2.549584 2.549577 0.000000 2.673044 4.654017 6.950901 6.257715 4.882773 6.294641 4.928634 7.171408 4.007824 7.269193 2.178528 1.103583 7.962799 4.258864 8.203282 7.020670 7.243525 6.884703 7.862776 8.068089 3.113764 2.548989 1.791423 0.000000 2.673020 4.654801 6.952738 6.259319 4.883724 6.296162 4.929618 7.173140 4.007824 7.270856 2.178526 1.103583 7.964861 4.259204 8.205310 7.243268 7.024121 6.885375 8.065728 7.869444 2.548997 3.113758 1.791422 1.789622 0.000000 C9H13NO2 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 0 154.10179999999997 AuxInfo=1/0/N:12,10,8,11,7,6,4,5,9,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,11.1/rA:25OO1NC3C3C3C3CC3CCCHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s4;s1s2s5;s6;s1;s11;s3;s7;s8;s8;s8;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.5075957 0.5310395 0.3966541 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= 4851 NPrTT= 24601 LenC2= 4504 LenP2D= 15306. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.24D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -554.977306993011 -554.960500600912 0.016806392099 -555.145776322982 -0.185275722070 -555.101565154991 0.044211167991 -555.236863144419 -0.135297989428 -555.263866894748 -0.027003750329 -555.264676866135 -0.000809971387 -555.264978331853 -0.000301465719 -555.264987885885 -0.000009554032 -555.264963687961 0.000024197924 -555.264963136251 0.000000551710 -555.264964019884 -0.000000883634 -555.264964024576 -0.000000004691 -555.264964044121 -0.000000019546 -555.264964047900 -0.000000003779 -555.264964048078 -0.000000000177 -555.264964048091 -0.000000000014 -555.264964048093 -0.000000000002 -555.264964048 18 5.525643203510e+02 -2.666691885922e+03 8.734533805682e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255278. IVT= 84544 IEndB= 84544 NGot= 939524096 MDV= 881857007 LenX= 881857007 LenY= 881835250 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= 10731 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= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59178142. 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= 10731 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= 5.83D-15 1.28D-09 XBig12= 2.50D+02 8.12D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.83D-15 1.28D-09 XBig12= 1.10D+02 3.30D+00. 75 vectors produced by pass 2 Test12= 5.83D-15 1.28D-09 XBig12= 3.44D-01 6.82D-02. 75 vectors produced by pass 3 Test12= 5.83D-15 1.28D-09 XBig12= 1.55D-04 1.37D-03. 42 vectors produced by pass 4 Test12= 5.83D-15 1.28D-09 XBig12= 1.28D-08 1.43D-05. 7 vectors produced by pass 5 Test12= 5.83D-15 1.28D-09 XBig12= 1.44D-12 1.16D-07. 2 vectors produced by pass 6 Test12= 5.83D-15 1.28D-09 XBig12= 5.06D-16 2.44D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 351 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.506 3.400 122.452 -0.023 0.010 65.762 252.092 8.392 223.925 -0.065 0.057 102.264 (Enter /mnt/data/applications/G09/g09/l716.exe) PT851.800S 2017-07-11T23:18:43.000+02:00 -18.78061 -18.73293 -14.04630 -10.00615 -9.94180 -9.94041 -9.93318 -9.90422 -9.89655 -9.89642 -9.88635 -9.88488 -0.97852 -0.90200 -0.89902 -0.71905 -0.71119 -0.68531 -0.65896 -0.60531 -0.57747 -0.53911 -0.52401 -0.48336 -0.44740 -0.41836 -0.41496 -0.39666 -0.38952 -0.37647 -0.37213 -0.37029 -0.35331 -0.35211 -0.34289 -0.33882 -0.33223 -0.32482 -0.31910 -0.30457 -0.28225 -0.23302 -0.21625 -0.20498 -0.17961 -0.04541 0.00698 0.04970 0.07676 0.08116 0.08402 0.09932 0.11003 0.11771 0.13258 0.13860 0.14819 0.15744 0.16544 0.17057 0.17346 0.17691 0.18726 0.18862 0.19250 0.20168 0.20739 0.21776 0.23336 0.24361 0.25515 0.25850 0.26522 0.27657 0.28146 0.28174 0.29529 0.31014 0.31979 0.32713 0.32751 0.34350 0.36473 0.37095 0.37152 0.39637 0.40323 0.40958 0.42756 0.45587 0.46401 0.46991 0.50363 0.51029 0.51913 0.53993 0.54849 0.56491 0.59881 0.65338 0.67767 0.72149 0.74815 0.76875 0.80459 0.81680 0.85143 0.85185 0.86715 0.87818 0.91346 0.92596 0.97064 0.97831 0.99943 1.02467 1.05255 1.05648 1.06738 1.07305 1.08156 1.08496 1.09485 1.11093 1.13664 1.14962 1.25443 1.26161 1.28671 1.31717 1.32748 1.41085 1.70562 1.77260 22.34588 22.47023 22.50804 22.58110 22.62214 22.62965 22.64418 22.69366 22.76417 31.47809 41.54082 41.57990 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 N C C C C C C C C C H H H H H H H H H H H H H -0.285254 -0.280291 -0.454913 0.273217 0.068635 0.357159 -0.472348 -0.758584 0.143022 -0.807522 -0.215321 -0.677057 0.302704 0.274836 0.194810 0.258962 0.258916 0.251376 0.229800 0.229663 0.222784 0.222832 0.206921 0.227831 0.227824 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N C C C C C C C C C -0.285254 -0.280291 -0.152210 0.273217 0.068635 0.357159 -0.197512 -0.045896 0.143022 -0.096684 0.230295 -0.014481 0.00000 -1.22996413e+00 -4.61685237e-01 1.22047090e-03 1.54505860e+02 3.40041693e+00 1.22452492e+02 -2.31589119e-02 9.52890931e-03 6.57615643e+01 -67.4418 -8.5197 -5.8584 -0.7804 -0.0007 -0.0004 0.0003 47.0371 79.6389 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 -67.3883 46.4194 79.6048 87.9790 88.3532 105.7952 163.6014 208.0549 213.1348 240.1346 251.5803 313.1099 317.8554 372.0753 399.1504 507.6942 597.4192 606.7733 620.3420 635.8904 719.0616 740.2502 791.5602 799.9846 839.0734 840.7788 958.9305 988.5731 1001.1411 1018.8261 1034.7939 1046.8185 1047.3242 1111.6642 1135.8219 1144.5186 1208.0762 1247.1146 1252.4264 1329.0789 1356.3516 1375.5848 1400.5725 1406.6474 1412.9430 1442.3154 1445.1009 1463.3408 1469.2280 1474.5982 1475.3737 1485.0507 1488.0902 1538.7654 1605.0586 1616.3732 2965.3075 2985.8149 2993.8828 3004.6738 3033.5503 3061.1733 3073.5179 3082.7254 3089.8317 3096.8822 3104.9807 3235.9944 3582.9138 1.0211 2.6893 3.1048 3.5793 2.5709 1.1995 2.7145 3.8846 2.8560 2.7800 1.3516 4.0421 4.1281 3.6418 5.0455 3.5453 4.3763 1.5340 3.4518 2.7871 5.1819 5.5866 4.7817 1.1023 3.6396 1.3637 1.6295 3.6663 1.4348 2.5878 1.4458 1.4557 5.7614 2.1954 1.4632 1.4889 5.2536 1.1360 1.6154 2.7097 1.8651 3.2265 1.2763 1.2939 1.2607 2.3482 1.0435 1.0405 1.0438 1.0639 1.1409 1.3284 1.1015 6.8508 4.7762 11.0428 1.0392 1.0367 1.0360 1.0579 1.0984 1.1065 1.0972 1.0999 1.0984 1.0952 1.1022 1.0988 1.0804 0.0027 0.0034 0.0116 0.0163 0.0118 0.0079 0.0428 0.0991 0.0764 0.0945 0.0504 0.2335 0.2457 0.2970 0.4736 0.5384 0.9203 0.3328 0.7826 0.6640 1.5786 1.8037 1.7652 0.4156 1.5097 0.5680 0.8828 2.1110 0.8473 1.5827 0.9122 0.9399 3.7234 1.5985 1.1122 1.1491 4.5175 1.0410 1.4929 2.8202 2.0216 3.5971 1.4751 1.5085 1.4828 2.8781 1.2839 1.3128 1.3275 1.3630 1.4631 1.7261 1.4371 9.5573 7.2495 16.9986 5.3840 5.4455 5.4709 5.6274 5.9553 6.1093 6.1069 6.1585 6.1784 6.1886 6.2605 6.7790 8.1715 0.1111 1.6659 5.4178 1.8626 2.1242 1.2641 0.2383 4.0097 1.4300 0.3404 0.9899 0.3879 10.9522 4.5772 0.8860 0.3710 0.2267 43.7251 6.6746 32.5958 5.6797 20.2244 12.1165 2.1898 0.7980 35.3543 0.9680 32.1525 11.4558 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