Gaussian 09 GINC-KIMIK2025 CBGUSER 000014567 EM64L-G09RevD.01 20-Apr-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 182.11189999999993 0 1 AuxInfo=1/0/N:9,12,10,11,7,8,13,6,5,14,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.2,13.1/rA:25OOO1N2C3C3C3C3CC3C3C3CC3HHHHHHHHHHH/rB:;;s1;;s4s5;s5;s5;s6;s7;s8;s10s11;s1;s2s3s13;s7;s8;s9;s9;s9;s10;s11;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17114.inp" -scrdir="/scratch/" chk=000014567.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 000014567 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 14 12 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 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 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 2 3 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 13 13 13 4 13 14 25 14 6 6 7 8 9 10 15 11 16 17 18 19 12 20 12 21 22 14 23 24 1.4004 1.4193 1.3569 0.981 1.2219 1.3168 1.4542 1.3949 1.3949 1.5325 1.3949 1.0863 1.3948 1.087 1.0926 1.0942 1.0937 1.3948 1.0861 1.3949 1.0862 1.0861 1.5035 1.0954 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 14 1 6 6 7 4 4 5 5 5 10 5 5 11 6 6 6 17 17 18 7 7 12 8 8 12 10 10 11 1 1 1 14 14 23 2 2 3 1 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 13 25 6 7 8 8 5 9 9 10 15 15 11 16 16 17 18 19 18 19 19 12 20 20 12 21 21 11 22 22 14 23 24 23 24 24 3 13 13 108.1144 111.9118 112.775 119.9932 120.0079 119.9988 119.8477 120.7727 119.3773 120.0029 121.8226 118.1578 119.9945 121.3592 118.6447 111.9435 110.0279 109.1563 106.7843 109.4959 109.3855 119.9991 120.0245 119.9755 120.0067 120.0191 119.9742 119.998 120.0013 120.0007 109.7905 109.372 109.4801 108.7158 108.6917 110.7739 123.9815 110.1995 125.819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 4 4 4 25 25 1 1 7 7 8 8 6 6 8 8 6 6 7 7 4 4 4 5 5 5 5 5 15 15 5 5 16 16 7 7 20 20 8 8 21 21 1 1 23 23 24 24 1 1 1 1 2 2 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 4 13 13 13 14 14 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 6 14 23 24 3 13 5 9 4 9 4 9 10 15 10 15 11 16 11 16 17 18 19 17 18 19 12 20 12 20 12 21 12 21 11 22 11 22 10 22 10 22 2 3 2 3 2 3 179.9999 179.9954 -60.7953 60.7496 -0.0242 -179.9664 178.7174 -0.7202 -149.4417 30.0038 30.5269 -150.0277 179.9834 1.4961 0.0148 -178.4725 -179.9848 0.4839 -0.0162 -179.5475 -163.3535 -44.7842 75.2571 17.2063 135.7756 -104.183 -0.0134 -179.6623 178.5287 -1.1201 0.0162 -179.9049 179.5602 -0.361 0.0134 -179.9414 179.6624 -0.2924 -0.0148 179.94 179.9063 -0.1388 178.6014 -1.3395 58.9903 -120.9506 -61.6704 118.3887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 150 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= 5020 LenP2D= 16940. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 9.18D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00094 0.00596 0.01290 0.01759 0.02014 0.02023 0.02148 0.02156 0.02157 0.02157 0.02159 0.02162 0.02224 0.02231 0.02271 0.04154 0.04402 0.06641 0.06792 0.07297 0.07596 0.11134 0.14123 0.15190 0.15760 0.15824 0.16000 0.16006 0.16032 0.16084 0.16092 0.16457 0.19958 0.21957 0.22069 0.22222 0.23450 0.24420 0.24847 0.25116 0.25483 0.27432 0.29403 0.30770 0.33226 0.34180 0.34221 0.34309 0.34548 0.35174 0.35242 0.35263 0.35282 0.35368 0.37281 0.38932 0.41856 0.42228 0.42803 0.44970 0.46305 0.46514 0.46828 0.49890 0.51102 0.52107 0.69302 0.91973 RFO step: Lambda=-2.31102803D-08. 1 2 3 0.00219508 0.00000244 0.00000000 0.00000124 0.00000001 0.00000001 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 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 2.77541 2.76060 2.65565 1.88068 2.34972 2.50144 2.81995 2.68706 2.69505 2.86220 2.66914 2.06852 2.65949 2.06736 2.08903 2.07631 2.08894 2.66890 2.07056 2.67785 2.07082 2.07048 2.87007 2.09131 2.09129 1.85860 1.90849 1.94213 2.10127 2.11511 2.06680 2.01559 2.16875 2.09884 2.10795 2.09748 2.07776 2.10605 2.07169 2.10544 1.92826 1.93460 1.92800 1.89725 1.87634 1.89802 2.09936 2.08870 2.09512 2.10171 2.08890 2.09257 2.08449 2.09940 2.09930 1.88047 1.93882 1.93912 1.91128 1.91146 1.88268 2.14903 1.89281 2.24134 3.14016 -3.13851 -1.04509 1.05085 0.00044 -3.14081 3.14149 -0.00050 3.13618 -0.00504 -0.00544 3.13653 -3.14126 0.00020 0.00035 -3.14137 3.14126 -0.00045 -0.00036 3.14113 -2.10406 0.00019 2.10523 1.03713 3.14137 -1.03677 -0.00010 3.14145 -3.14156 -0.00002 0.00010 3.14147 -3.14138 -0.00001 -0.00017 -3.14154 3.14147 0.00010 0.00016 3.14154 -3.14121 0.00017 -3.13880 0.00316 1.03362 -2.10760 -1.02757 2.11439 0.00003 0.00001 0.00001 0.00001 0.00004 0.00002 0.00004 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00032 -0.00011 -0.00006 0.00001 0.00002 -0.00006 0.00012 -0.00002 0.00005 0.00002 0.00004 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00004 0.00001 0.00000 0.00015 0.00000 0.00005 0.00002 0.00009 -0.00006 0.00007 -0.00004 -0.00003 -0.00005 0.00016 -0.00011 0.00001 0.00003 -0.00003 0.00003 -0.00005 0.00002 -0.00019 0.00000 0.00002 0.00014 0.00006 -0.00003 0.00002 -0.00007 0.00004 0.00000 -0.00003 0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00017 0.00005 -0.00002 -0.00014 -0.00005 0.00005 -0.00004 -0.00001 0.00006 -0.00119 -0.00112 -0.00104 -0.00034 -0.00049 -0.00013 0.00014 0.00219 0.00193 0.00227 0.00201 -0.00003 -0.00002 -0.00010 -0.00010 0.00003 0.00006 0.00010 0.00013 -0.00019 -0.00013 -0.00015 0.00010 0.00015 0.00013 0.00003 0.00005 0.00002 0.00004 -0.00003 0.00005 -0.00006 0.00002 0.00004 -0.00002 0.00003 -0.00004 -0.00005 0.00002 -0.00012 -0.00006 -0.00221 -0.00237 -0.00240 -0.00256 -0.00224 -0.00240 -0.00007 0.00004 0.00001 0.00001 0.00003 0.00004 0.00003 0.00003 0.00001 -0.00007 -0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00006 0.00000 0.00001 -0.00003 -0.00007 0.00001 -0.00006 0.00006 0.00000 -0.00003 -0.00002 0.00005 0.00001 -0.00005 0.00005 -0.00001 -0.00004 0.00005 0.00007 -0.00001 0.00003 0.00008 -0.00005 -0.00013 -0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00005 0.00006 0.00002 -0.00003 -0.00004 0.00004 0.00000 0.00015 -0.00040 -0.00032 -0.00038 -0.00011 -0.00019 0.00022 0.00000 0.00049 0.00070 0.00049 0.00070 -0.00001 0.00002 -0.00001 0.00002 0.00001 0.00003 0.00001 0.00003 -0.00023 -0.00009 -0.00023 -0.00046 -0.00032 -0.00046 0.00000 0.00001 -0.00003 -0.00002 -0.00001 0.00004 -0.00003 0.00001 0.00000 -0.00002 -0.00001 -0.00003 0.00001 0.00003 -0.00004 -0.00002 -0.00068 -0.00077 -0.00073 -0.00083 -0.00074 -0.00083 0.00025 -0.00007 -0.00004 0.00002 0.00005 -0.00001 0.00015 0.00001 0.00006 -0.00005 0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00003 0.00001 0.00001 0.00009 0.00000 0.00006 -0.00001 0.00002 -0.00005 0.00001 0.00002 -0.00003 -0.00007 0.00014 -0.00007 0.00001 -0.00002 0.00001 0.00001 -0.00009 0.00007 -0.00011 0.00000 0.00005 0.00022 0.00000 -0.00016 0.00001 -0.00004 0.00003 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00001 -0.00004 0.00020 0.00000 0.00004 -0.00012 -0.00008 0.00001 0.00000 -0.00001 0.00021 -0.00159 -0.00144 -0.00142 -0.00044 -0.00068 0.00008 0.00014 0.00269 0.00264 0.00276 0.00271 -0.00004 0.00000 -0.00011 -0.00007 0.00004 0.00009 0.00011 0.00016 -0.00042 -0.00022 -0.00039 -0.00037 -0.00017 -0.00033 0.00003 0.00006 -0.00001 0.00002 -0.00004 0.00008 -0.00009 0.00003 0.00004 -0.00004 0.00002 -0.00007 -0.00004 0.00004 -0.00016 -0.00008 -0.00289 -0.00314 -0.00313 -0.00338 -0.00298 -0.00323 2.77566 2.76053 2.65561 1.88071 2.34978 2.50143 2.82011 2.68706 2.69511 2.86215 2.66915 2.06854 2.65947 2.06737 2.08902 2.07631 2.08894 2.66889 2.07058 2.67788 2.07083 2.07049 2.87016 2.09132 2.09135 1.85859 1.90851 1.94208 2.10128 2.11513 2.06677 2.01552 2.16889 2.09878 2.10796 2.09746 2.07777 2.10606 2.07161 2.10551 1.92815 1.93459 1.92805 1.89747 1.87635 1.89786 2.09938 2.08866 2.09515 2.10172 2.08887 2.09259 2.08448 2.09940 2.09931 1.88043 1.93902 1.93912 1.91132 1.91134 1.88260 2.14904 1.89281 2.24133 3.14037 -3.14010 -1.04653 1.04943 -0.00001 -3.14149 3.14157 -0.00036 3.13886 -0.00241 -0.00268 3.13924 -3.14130 0.00020 0.00024 -3.14144 3.14130 -0.00035 -0.00024 3.14129 -2.10448 -0.00003 2.10484 1.03676 3.14121 -1.03710 -0.00006 3.14151 -3.14157 0.00001 0.00006 3.14155 -3.14147 0.00002 -0.00012 -3.14158 3.14149 0.00003 0.00012 3.14159 -3.14137 0.00009 3.14150 0.00002 1.03049 -2.11098 -1.03055 2.11116 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000010 0.009131 0.002195 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.654773e-08 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 2 3 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 13 13 13 4 13 14 25 14 6 6 7 8 9 10 15 11 16 17 18 19 12 20 12 21 22 14 23 24 1.4687 1.4608 1.4053 0.9952 1.2434 1.3237 1.4923 1.4219 1.4262 1.5146 1.4124 1.0946 1.4073 1.094 1.1055 1.0987 1.1054 1.4123 1.0957 1.4171 1.0958 1.0957 1.5188 1.1067 1.1067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 14 1 6 6 7 4 4 5 5 5 10 5 5 11 6 6 6 17 17 18 7 7 12 8 8 12 10 10 11 1 1 1 14 14 23 2 2 3 1 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 13 25 6 7 8 8 5 9 9 10 15 15 11 16 16 17 18 19 18 19 19 12 20 20 12 21 21 11 22 22 14 23 24 23 24 24 3 13 13 106.49 109.3485 111.2759 120.3939 121.187 118.4191 115.4847 124.2605 120.2548 120.7764 120.1768 119.0468 120.6679 118.6993 120.6328 110.4811 110.8441 110.4662 108.7042 107.5065 108.7483 120.2847 119.6739 120.0414 120.4192 119.6851 119.8957 119.4327 120.2865 120.2808 107.7429 111.0864 111.1035 109.5083 109.5185 107.8698 123.1306 108.4499 128.4194 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 4 4 4 25 25 1 1 7 7 8 8 6 6 8 8 6 6 7 7 4 4 4 5 5 5 5 5 15 15 5 5 16 16 7 7 20 20 8 8 21 21 1 1 23 23 24 1 1 1 1 2 2 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 4 13 13 13 14 14 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 6 14 23 24 3 13 5 9 4 9 4 9 10 15 10 15 11 16 11 16 17 18 19 17 18 19 12 20 12 20 12 21 12 21 11 22 11 22 10 22 10 22 2 3 2 3 2 179.918 -179.8235 -59.8791 60.2093 0.025 -179.9552 179.994 -0.0284 179.6897 -0.2889 -0.3115 179.7099 -179.981 0.0117 0.0202 -179.9871 179.9808 -0.0255 -0.0204 179.9733 -120.5537 0.0108 120.6207 59.4229 179.9874 -59.4027 -0.0055 179.9918 -179.9983 -0.001 0.0058 179.993 -179.9877 -0.0005 -0.0095 -179.9973 179.9933 0.0055 0.0093 179.9971 -179.9779 0.0099 180.16 0.1811 59.2223 -120.7566 -58.8755 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 182.11189999999993 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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 0.85920 0.95651 0.92804 0.91845 1.14940 1.33409 0.14986 0.32826 0.46641 1.13228 0.85946 0.95065 0.86597 1.01269 1.20004 1.26821 0.19861 0.40677 0.50566 1.13251 0.85917 0.97923 0.83626 1.30117 1.07888 1.01019 0.42533 0.21711 0.35944 1.16006 0.82990 0.91724 0.80342 0.78135 1.11769 0.91278 -0.04521 0.23611 0.29489 1.17430 0.81386 0.75999 0.39588 0.90812 0.92635 0.80575 -0.12111 -0.18179 0.15284 1.17439 0.81395 0.77058 0.37576 0.90905 0.88731 0.77062 -0.00695 0.07387 0.20962 1.17434 0.81400 0.75276 0.53938 0.92336 0.92999 0.78367 0.03546 0.19033 0.23041 1.17435 0.81399 0.75463 0.53620 0.93969 0.91359 0.77793 0.12851 0.12420 0.22272 1.17416 0.81429 0.72652 0.70266 0.95177 0.86032 0.93440 0.20232 0.15790 0.23620 1.17437 0.81410 0.75562 0.50702 0.93091 0.91794 0.77797 0.07652 0.06017 0.22948 1.17438 0.81411 0.75602 0.50835 0.92248 0.92874 0.77432 -0.02489 0.15630 0.22143 1.17439 0.81413 0.75743 0.50796 0.94206 0.90873 0.77253 0.14405 0.00979 0.20706 1.17427 0.81413 0.75499 0.57496 0.81101 0.84712 0.99320 0.07721 0.08239 0.18852 1.17457 0.81402 0.81109 0.19460 0.89401 0.84430 0.73393 0.12726 0.08407 0.16756 0.52070 0.23348 0.51692 0.22086 0.51411 0.25441 0.50738 0.22721 0.50904 0.24154 0.52055 0.24627 0.52048 0.24581 0.52039 0.24462 0.51112 0.24362 0.51072 0.24059 0.47558 0.13497 -0.3091 1.0035 0.1308 1.0582 -62.6629 -79.4280 -82.2807 9.0012 0.4790 -3.1658 12.1276 -4.6374 -7.4902 9.0012 0.4790 -3.1658 73.2454 1.7560 0.9986 -31.8964 47.3261 16.5619 15.8818 -0.3177 -2.4624 3.7471 -3732.9109 -633.6158 -141.2522 182.4884 -1.8687 -31.7655 -16.2339 4.7929 4.1686 -983.4241 -877.3440 -128.3317 -43.1281 -0.3938 2.0388 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11189999999993 AuxInfo=1/0/N:9,12,10,11,7,8,13,6,5,14,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.2,13.1/rA:25OOO1N2C3C3C3C3CC3C3C3CC3HHHHHHHHHHH/rB:;;s1;;s4s5;s5;s5;s6;s7;s8;s10s11;s1;s2s3s13;s7;s8;s9;s9;s9;s10;s11;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.636538 0.000000 2.768255 2.330464 0.000000 1.468682 4.720172 4.222557 0.000000 3.690288 7.102486 6.427129 2.383035 0.000000 2.306532 5.877807 4.978860 1.323705 1.492256 0.000000 4.835375 8.380962 7.463876 3.687602 1.421928 2.528993 0.000000 4.267115 7.242932 7.021000 2.800439 1.426159 2.542607 2.446637 0.000000 2.711802 6.284171 4.831104 2.510691 2.607381 1.514609 2.975931 3.918673 0.000000 6.116662 9.566306 8.805016 4.847221 2.464192 3.829039 1.412448 2.823691 4.387818 0.000000 5.673600 8.583334 8.428263 4.207626 2.462117 3.833145 2.820994 1.407343 5.069386 2.443281 0.000000 6.474271 9.663143 9.237435 5.062219 2.852262 4.344491 2.449822 2.451157 5.267266 1.412321 1.417057 0.000000 1.460847 2.373290 2.489943 2.347147 4.729197 3.539228 6.018551 4.937970 4.165042 7.193053 6.312935 7.325739 0.000000 2.406870 1.405309 1.243421 3.691633 6.045797 4.710174 7.238747 6.403229 4.948462 8.497034 7.793454 8.746517 1.518774 0.000000 4.941986 8.572929 7.369806 4.052390 2.187426 2.748377 1.094613 3.445243 2.588143 2.166681 3.915500 3.433991 6.270208 7.328785 0.000000 3.869723 6.443387 6.520421 2.452111 2.174684 2.742632 3.434021 1.094002 4.248721 3.917658 2.178635 3.445941 4.242267 5.753076 4.346284 0.000000 3.479823 6.976701 5.462446 3.228881 2.900992 2.165133 2.935552 4.250059 1.105465 4.274019 5.259023 5.277367 4.899554 5.642064 2.363948 4.710442 0.000000 2.223666 5.534364 3.854861 2.651607 3.524913 2.164615 4.059930 4.705870 1.098735 5.472218 5.961822 6.289792 3.650753 4.148216 3.674497 4.828138 1.791168 0.000000 3.480053 6.978381 5.466483 3.229027 2.900597 2.164908 2.938838 4.247098 1.105418 4.276319 5.256672 5.277183 4.900663 5.644513 2.371629 4.705831 1.783029 1.791623 0.000000 7.008600 10.531537 9.628853 5.817052 3.452614 4.702101 2.174371 3.919378 5.001893 1.095695 3.438711 2.178212 8.161631 9.410007 2.486352 5.013329 4.753908 6.100546 4.757796 0.000000 6.314466 8.901991 9.012978 4.854659 3.451892 4.710826 3.916820 2.170013 6.042931 3.437097 1.095829 2.181019 6.746619 8.259685 5.011328 2.507487 6.271617 6.871429 6.268197 4.345998 0.000000 7.557125 10.685833 10.322981 6.132863 3.947913 5.440140 3.443541 3.443586 6.333860 2.180801 2.185008 1.095651 8.367301 9.806593 4.337430 4.352142 6.296424 7.369736 6.296279 2.513418 2.515714 0.000000 2.126521 2.624001 3.187102 2.601850 4.850974 3.836594 6.184046 4.868413 4.638472 7.266180 6.181917 7.272739 1.106676 2.157308 6.538577 4.080838 5.202335 4.247608 5.501219 8.267443 6.516140 8.275974 0.000000 2.126723 2.621402 3.189074 2.604888 4.854996 3.839732 6.189916 4.870475 4.640735 7.272263 6.184821 7.277589 1.106664 2.157432 6.545233 4.079932 5.502756 4.248822 5.205695 8.274386 6.517716 8.280966 1.789150 0.000000 4.369633 0.995215 2.416794 5.574094 7.953090 6.662331 9.186412 8.174510 6.907777 10.415021 9.530716 10.576130 3.251513 1.972838 9.300902 7.406461 7.574250 6.059082 7.576689 11.352081 9.877787 11.612237 3.541573 3.540047 0.000000 2.1187329 0.2465426 0.2214673 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 156 156 156 156 156 MxSgAt= 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 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= 4994 LenP2D= 16818. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 9.41D-04 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= 156 156 156 156 156 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -666.915098504499 -666.879285296216 0.035813208283 -667.092161394114 -0.212876097898 -666.958296359547 0.133865034567 -667.158863769885 -0.200567410338 -667.183899945523 -0.025036175638 -667.184927541219 -0.001027595696 -667.185054531230 -0.000126990011 -667.185072940907 -0.000018409677 -667.185076672522 -0.000003731615 -667.185108807721 -0.000032135199 -667.185108742158 0.000000065563 -667.185108974814 -0.000000232656 -667.185108989704 -0.000000014890 -667.185109006570 -0.000000016866 -667.185109007288 -0.000000000718 -667.185109007294 -0.000000000007 -667.185109007307 -0.000000000013 -667.185109007 18 6.649150685075e+02 -3.191164058951e+03 1.043251933543e+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. -1.21610927e-01 3.94816453e-01 5.14585841e-02 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 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.012147181 -0.036280349 -0.008203966 0.009141322 0.030039462 0.005259193 0.011952286 -0.037470689 -0.006418814 -0.031902899 0.024623293 0.005299730 0.015058124 0.002954473 -0.000956196 0.022518338 -0.027991881 -0.006778951 -0.009273269 -0.012420687 0.004643029 -0.003529783 0.018933562 -0.004246331 -0.005766508 0.010247770 -0.000778509 -0.006208587 -0.006764047 0.003497209 -0.000258149 0.009481133 -0.002460471 -0.014268239 0.003689467 0.001150590 0.007407537 0.014787113 0.002405329 -0.022094297 0.001509094 -0.000179117 0.004340294 -0.004855177 0.000475975 0.006696247 -0.000080384 -0.000909456 -0.006348152 -0.001504519 0.000431926 0.007947301 -0.000055107 0.000223479 0.005284251 -0.006132681 0.003850340 -0.004306790 -0.004296853 0.002185129 -0.001597869 0.005984473 -0.001885609 -0.006564787 0.001786615 0.000215507 0.000156229 0.010056698 -0.000711043 -0.000314645 0.008840031 0.004597825 0.009784865 -0.005080810 -0.000706798 0.037470689 0.011579452 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -667.198607458679 -667.198625997991 -0.000018539312 -667.198626127625 -0.000000129633 -667.198626089498 0.000000038127 -667.198626176290 -0.000000086792 -667.198626177855 -0.000000001565 -667.198626177924 -0.000000000068 -667.198626177937 -0.000000000013 -667.198626178 8 6.640626797282e+02 -3.165594880494e+03 1.031035973824e+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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.820799 -18.809932 -18.779843 -14.046739 -10.050927 -9.971825 -9.953048 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13257 0.85908 0.96489 0.94309 0.89928 1.10014 1.34828 0.19369 0.33752 0.48176 1.13237 0.85938 0.95417 0.88921 1.00461 1.16948 1.26911 0.21975 0.40520 0.51880 1.13257 0.85912 0.98237 0.84751 1.28620 1.07437 1.00750 0.41946 0.22802 0.36848 1.16021 0.82973 0.92530 0.84209 0.75913 1.10547 0.89629 -0.01091 0.23485 0.30576 1.17438 0.81391 0.75532 0.46432 0.89130 0.92319 0.78168 -0.11873 -0.22422 0.21986 1.17444 0.81396 0.77385 0.37180 0.89708 0.89858 0.75190 -0.03780 0.03424 0.21303 1.17438 0.81401 0.75137 0.57170 0.91717 0.93894 0.75612 0.00870 0.16875 0.25666 1.17439 0.81404 0.75400 0.55325 0.94354 0.92217 0.74317 0.11340 0.10636 0.22630 1.17415 0.81432 0.72219 0.72534 0.96659 0.85719 0.92369 0.27305 0.14593 0.19811 1.17441 0.81413 0.75490 0.52368 0.92760 0.92491 0.75380 0.08604 0.03545 0.24539 1.17442 0.81414 0.75494 0.52526 0.91512 0.93880 0.75112 -0.03691 0.14165 0.24872 1.17443 0.81417 0.75727 0.52586 0.93697 0.91390 0.74771 0.12836 -0.00901 0.24398 1.17434 0.81415 0.75146 0.60454 0.79743 0.82794 0.99018 0.07387 0.07924 0.19551 1.17469 0.81401 0.81223 0.23374 0.88272 0.82812 0.71228 0.12121 0.06937 0.17695 0.51789 0.24257 0.51279 0.21980 0.50552 0.25597 0.50428 0.20072 0.50551 0.25575 0.51603 0.25719 0.51590 0.25628 0.51569 0.25379 0.50545 0.24325 0.50548 0.24332 0.47170 0.14292 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 N C C C C C C C C C C H H H H H H H H H H H -0.260296 -0.422091 -0.205599 -0.047931 0.318982 0.108910 -0.357812 -0.350623 -0.800569 -0.240315 -0.227247 -0.233626 -0.308671 0.174684 0.239542 0.267408 0.238509 0.295004 0.238741 0.226784 0.227822 0.230518 0.251297 0.251196 0.385382 0.00000 -3.27054300e-01 3.51272249e-01 4.56608721e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8313 0.8928 0.0116 1.2200 -65.1368 -77.6858 -84.1201 9.5287 -0.2665 -0.1519 10.5108 -2.0382 -8.4725 9.5287 -0.2665 -0.1519 51.0800 -0.9227 4.6553 -35.3670 46.8460 0.9273 18.1050 -0.0805 2.2628 -1.0721 -3917.1563 -694.1186 -99.0560 185.9064 16.9662 -61.5480 1.0823 39.0101 0.0326 -1010.3417 -913.1101 -139.4495 -4.0565 14.1259 -3.8369 0 -667.1986262 9.657E-9 1.645E-5 7.8144946,-1.515388,-6.2991066,7.0843326,-0.1981425,-0.112913 C01 [X(C10H11N1O3)] -0.3270543 0.3512722 0.0045661 @ 0.000029233 -0.000009353 -0.000002487 -0.000006348 0.000017366 -0.000004955 0.000016784 -0.000032715 0.000005671 -0.000028616 0.000025015 0.000010229 0.000000111 0.000013000 0.000009187 0.000043097 -0.000062636 -0.000021140 -0.000024796 -0.000009045 0.000009153 -0.000035299 0.000034102 -0.000007623 0.000004907 0.000028271 -0.000032916 0.000005874 -0.000002678 -0.000002755 0.000009728 -0.000016477 0.000001871 -0.000004961 -0.000006739 0.000000403 0.000001367 -0.000003698 -0.000001726 -0.000019357 0.000040370 -0.000003193 0.000011887 -0.000004236 0.000000895 0.000006014 -0.000010827 -0.000001885 -0.000007389 0.000005960 0.000009888 -0.000000708 0.000001901 0.000021201 -0.000001666 -0.000016243 0.000006487 -0.000000079 -0.000008024 0.000000941 -0.000002524 -0.000001232 -0.000003858 -0.000002646 -0.000007245 -0.000001325 -0.000000190 0.000013937 0.000002076 -0.000005033 0.000010897 0.000003238 0.000010607 0.000000331 0.000002624 182.11189999999993 AuxInfo=1/0/N:9,12,10,11,7,8,13,6,5,14,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.2,13.1/rA:25OOO1N2C3C3C3C3CC3C3C3CC3HHHHHHHHHHH/rB:;;s1;;s4s5;s5;s5;s6;s7;s8;s10s11;s1;s2s3s13;s7;s8;s9;s9;s9;s10;s11;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000014567 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H11NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 182.11189999999993 0 1 AuxInfo=1/0/N:9,12,10,11,7,8,13,6,5,14,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.2,13.1/rA:25OOO1N2C3C3C3C3CC3C3C3CC3HHHHHHHHHHH/rB:;;s1;;s4s5;s5;s5;s6;s7;s8;s10s11;s1;s2s3s13;s7;s8;s9;s9;s9;s10;s11;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19134.inp" -scrdir="/scratch/" chk=000014567-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 000014567 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 14 12 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 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 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| 0.000073 0.000020 0.019536 0.005714 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.711558e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 803.2976339952 162 380 162 51 51 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 0 182.11189999999993 AuxInfo=1/0/N:9,12,10,11,7,8,13,6,5,14,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.2,13.1/rA:25OOO1N2C3C3C3C3CC3C3C3CC3HHHHHHHHHHH/rB:;;s1;;s4s5;s5;s5;s6;s7;s8;s10s11;s1;s2s3s13;s7;s8;s9;s9;s9;s10;s11;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.636538 0.000000 2.768254 2.330463 0.000000 1.468682 4.720171 4.222557 0.000000 3.690288 7.102486 6.427129 2.383035 0.000000 2.306532 5.877807 4.978860 1.323705 1.492255 0.000000 4.835375 8.380961 7.463876 3.687601 1.421928 2.528992 0.000000 4.267115 7.242931 7.021000 2.800439 1.426158 2.542607 2.446637 0.000000 2.711803 6.284171 4.831104 2.510691 2.607382 1.514609 2.975931 3.918673 0.000000 6.116663 9.566305 8.805017 4.847222 2.464192 3.829039 1.412448 2.823691 4.387818 0.000000 5.673600 8.583333 8.428263 4.207625 2.462117 3.833144 2.820994 1.407342 5.069386 2.443282 0.000000 6.474271 9.663143 9.237435 5.062219 2.852262 4.344490 2.449822 2.451156 5.267266 1.412321 1.417057 0.000000 1.460846 2.373290 2.489943 2.347147 4.729197 3.539228 6.018551 4.937970 4.165042 7.193053 6.312934 7.325738 0.000000 2.406870 1.405309 1.243420 3.691633 6.045797 4.710174 7.238747 6.403230 4.948462 8.497035 7.793454 8.746517 1.518774 0.000000 4.941987 8.572929 7.369806 4.052391 2.187426 2.748377 1.094613 3.445243 2.588144 2.166681 3.915500 3.433991 6.270208 7.328786 0.000000 3.869724 6.443387 6.520421 2.452112 2.174684 2.742632 3.434021 1.094003 4.248722 3.917658 2.178634 3.445941 4.242267 5.753077 4.346284 0.000000 3.479823 6.976700 5.462446 3.228881 2.900993 2.165133 2.935552 4.250059 1.105466 4.274019 5.259023 5.277367 4.899554 5.642064 2.363949 4.710443 0.000000 2.223667 5.534364 3.854861 2.651607 3.524913 2.164615 4.059930 4.705870 1.098734 5.472218 5.961821 6.289792 3.650754 4.148217 3.674497 4.828138 1.791168 0.000000 3.480053 6.978381 5.466483 3.229027 2.900598 2.164908 2.938838 4.247098 1.105417 4.276319 5.256672 5.277183 4.900663 5.644514 2.371629 4.705831 1.783029 1.791623 0.000000 7.008600 10.531537 9.628853 5.817051 3.452614 4.702100 2.174371 3.919377 5.001893 1.095694 3.438710 2.178212 8.161631 9.410007 2.486351 5.013329 4.753908 6.100545 4.757796 0.000000 6.314466 8.901991 9.012978 4.854659 3.451891 4.710825 3.916819 2.170013 6.042931 3.437097 1.095828 2.181018 6.746619 8.259685 5.011327 2.507487 6.271617 6.871428 6.268197 4.345997 0.000000 7.557125 10.685832 10.322981 6.132863 3.947912 5.440140 3.443540 3.443585 6.333860 2.180801 2.185008 1.095651 8.367301 9.806593 4.337429 4.352141 6.296424 7.369735 6.296279 2.513418 2.515714 0.000000 2.126521 2.624001 3.187103 2.601851 4.850973 3.836595 6.184045 4.868413 4.638473 7.266180 6.181916 7.272739 1.106676 2.157309 6.538577 4.080837 5.202335 4.247608 5.501219 8.267442 6.516140 8.275973 0.000000 2.126723 2.621402 3.189074 2.604888 4.854995 3.839732 6.189916 4.870475 4.640735 7.272263 6.184820 7.277588 1.106664 2.157432 6.545233 4.079932 5.502756 4.248823 5.205695 8.274385 6.517715 8.280965 1.789150 0.000000 4.369632 0.995215 2.416793 5.574094 7.953090 6.662331 9.186412 8.174510 6.907777 10.415021 9.530715 10.576130 3.251514 1.972837 9.300903 7.406461 7.574250 6.059083 7.576689 11.352081 9.877787 11.612236 3.541574 3.540047 0.000000 C10H11NO3 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 0 182.11189999999993 AuxInfo=1/0/N:9,12,10,11,7,8,13,6,5,14,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.2,13.1/rA:25OOO1N2C3C3C3C3CC3C3C3CC3HHHHHHHHHHH/rB:;;s1;;s4s5;s5;s5;s6;s7;s8;s10s11;s1;s2s3s13;s7;s8;s9;s9;s9;s10;s11;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.1187331 0.2465426 0.2214673 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= 4994 LenP2D= 16818. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 9.41D-04 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= 156 156 156 156 156 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -666.939943534752 -666.878778335217 0.061165199534 -667.098882031999 -0.220103696782 -666.918007209381 0.180874822619 -667.175989857219 -0.257982647838 -667.195860398710 -0.019870541491 -667.198300601028 -0.002440202318 -667.198544661160 -0.000244060132 -667.198566703240 -0.000022042080 -667.198571289506 -0.000004586265 -667.198612472322 -0.000041182817 -667.198612212167 0.000000260156 -667.198612617703 -0.000000405536 -667.198612621389 -0.000000003686 -667.198612633606 -0.000000012217 -667.198612634695 -0.000000001090 -667.198612634748 -0.000000000053 -667.198612634758 -0.000000000010 -667.198612635 18 6.640627385497e+02 -3.165595024472e+03 1.031036039292e+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=89339022. 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= 7.26D-15 1.28D-09 XBig12= 4.93D+02 1.74D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.26D-15 1.28D-09 XBig12= 1.72D+02 3.56D+00. 75 vectors produced by pass 2 Test12= 7.26D-15 1.28D-09 XBig12= 5.71D-01 8.69D-02. 75 vectors produced by pass 3 Test12= 7.26D-15 1.28D-09 XBig12= 3.85D-04 3.55D-03. 56 vectors produced by pass 4 Test12= 7.26D-15 1.28D-09 XBig12= 6.72D-08 3.79D-05. 11 vectors produced by pass 5 Test12= 7.26D-15 1.28D-09 XBig12= 5.84D-12 2.77D-07. 2 vectors produced by pass 6 Test12= 7.26D-15 1.28D-09 XBig12= 1.00D-15 2.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 369 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.319 1.289 128.829 -0.122 -0.094 59.060 372.119 15.320 272.299 -0.342 -0.299 89.437 (Enter /mnt/data/applications/G09/g09/l716.exe) PT941S 2017-04-20T05:15:42.000+02:00 -18.82080 -18.80993 -18.77984 -14.04674 -10.05093 -9.97183 -9.95305 -9.92567 -9.91258 -9.91203 -9.91166 -9.91042 -9.90734 -9.89735 -1.02853 -0.98814 -0.94921 -0.82099 -0.77581 -0.70266 -0.68136 -0.67067 -0.65445 -0.57477 -0.55113 -0.54517 -0.50474 -0.47701 -0.44862 -0.44766 -0.43510 -0.42240 -0.40501 -0.40126 -0.39341 -0.38850 -0.37706 -0.37271 -0.36121 -0.34761 -0.33331 -0.32972 -0.31129 -0.31019 -0.30309 -0.28725 -0.24967 -0.24605 -0.23248 -0.23130 -0.19984 -0.07965 -0.05958 -0.04121 -0.00007 0.00941 0.03463 0.07971 0.09406 0.10579 0.10606 0.10878 0.12761 0.13584 0.14453 0.14657 0.15323 0.15935 0.17622 0.18163 0.18982 0.18998 0.20710 0.22192 0.23083 0.24184 0.24973 0.25779 0.27121 0.27908 0.27965 0.29335 0.30498 0.31190 0.32103 0.33216 0.33523 0.33780 0.34989 0.35342 0.36646 0.38564 0.38957 0.39655 0.40120 0.40859 0.41384 0.42254 0.43714 0.45932 0.46215 0.48318 0.48670 0.50893 0.51709 0.55653 0.58923 0.60395 0.60611 0.61012 0.62501 0.62766 0.63575 0.66199 0.67273 0.69373 0.71783 0.74794 0.74986 0.75476 0.80642 0.83207 0.86459 0.88533 0.89601 0.91865 0.95090 0.95762 0.96555 0.98904 1.02555 1.05027 1.06398 1.06565 1.07867 1.11984 1.13073 1.16004 1.18691 1.23517 1.25294 1.30279 1.36876 1.42723 1.48397 1.55933 1.64842 1.75736 22.29336 22.35854 22.51095 22.54974 22.55363 22.59824 22.62746 22.68014 22.68183 22.77063 31.49854 41.43500 41.49235 41.51507 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 N C C C C C C C C C C H H H H H H H H H H H -0.260294 -0.422088 -0.205595 -0.047939 0.319027 0.108898 -0.357834 -0.350626 -0.800561 -0.240307 -0.227260 -0.233625 -0.308687 0.174685 0.239543 0.267414 0.238506 0.295010 0.238736 0.226779 0.227824 0.230515 0.251301 0.251198 0.385380 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 N C C C C C C C C C C -0.260294 -0.036708 -0.205595 -0.047939 0.319027 0.108898 -0.118291 -0.083211 -0.028309 -0.013528 0.000564 -0.003110 0.193813 0.174685 0.00000 3.19542728e-01 -3.58126866e-01 -5.37794863e-04 2.11319192e+02 1.28911972e+00 1.28828574e+02 -1.22392562e-01 -9.36902247e-02 5.90600437e+01 -8.5945 -0.4628 -0.0008 -0.0008 0.0005 4.6062 20.4805 27.4345 47.3518 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 20.3984 27.4156 47.3390 62.3954 105.3929 128.4287 147.5196 151.5839 256.6163 277.9661 282.5112 361.0346 401.2847 444.7593 452.9205 459.7696 499.4286 565.2891 584.8511 614.9007 627.1779 644.0860 697.0202 768.6259 774.3503 853.9898 854.0678 903.8763 931.3270 981.7083 984.5526 989.3825 999.8682 1002.5219 1007.2707 1024.0253 1038.1743 1071.6577 1086.4066 1099.6693 1173.8773 1178.9089 1192.4590 1254.6681 1313.8823 1323.7704 1365.7144 1381.0121 1388.4612 1433.1399 1448.6811 1457.7165 1482.1280 1486.2047 1554.6523 1590.9663 1613.1553 1695.0729 2991.6568 2993.0536 3048.6433 3068.6950 3126.3874 3133.9791 3136.5743 3151.7029 3162.2793 3171.3255 3524.2088 7.1837 4.1306 4.1061 5.9512 2.5280 3.1074 1.2697 6.6263 6.2884 6.1776 4.2706 4.6530 2.8277 3.5982 5.4627 5.2146 1.8168 2.8668 4.7497 6.3871 1.4354 6.1755 1.7809 4.3155 1.7901 4.6127 1.3152 5.6629 1.4115 2.4048 1.3749 5.4072 1.9443 1.3315 4.7234 2.3894 1.5895 2.7004 1.7603 2.3112 1.0544 1.0825 1.1218 1.6035 1.7591 2.4113 1.7930 5.2837 1.2834 2.3024 1.0835 1.1267 1.0480 2.3667 5.0091 6.4433 6.1168 9.0968 1.0412 1.0541 1.1039 1.0973 1.0848 1.0967 1.0891 1.0929 1.0957 1.0998 1.0642 0.0018 0.0018 0.0054 0.0137 0.0165 0.0302 0.0163 0.0897 0.2440 0.2812 0.2008 0.3573 0.2683 0.4194 0.6602 0.6495 0.2670 0.5397 0.9572 1.4229 0.3327 1.5094 0.5098 1.5021 0.6324 1.9820 0.5652 2.7259 0.7213 1.3655 0.7852 3.1185 1.1452 0.7884 2.8235 1.4763 1.0094 1.8272 1.2241 1.6467 0.8560 0.8864 0.9398 1.4872 1.7892 2.4895 1.9703 5.9372 1.4577 2.7862 1.3397 1.4106 1.3564 3.0799 7.1330 9.6090 9.3784 15.3998 5.4906 5.5638 6.0450 6.0880 6.2473 6.3462 6.3127 6.3964 6.4558 6.5168 7.7876 1.0258 0.0032 0.8090 1.1970 10.5823 0.0374 3.2976 6.5926 0.2963 0.2725 0.4150 0.5212 0.0350 3.0428 27.3794 16.2456 28.5644 8.6641 34.0003 0.0501 147.3493 12.0752 52.1563 17.4028 56.4025 45.1819 3.0404 110.1468 4.3992 10.4583 0.1238 0.1140 0.5273 0.3478 586.0169 7.0078 0.4513 29.0911 1.8559 4.4580 0.1078 0.3963 1.8657 31.2589 13.7508 24.3081 13.9376 3.1024 35.8908 13.6752 35.6584 19.8897 20.3397 9.6454 7.3281 2.0504 0.7637 214.0123 39.9086 42.4612 13.5842 12.9367 0.9676 5.5012 9.6762 26.8271 23.0428 13.2981 33.6286 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.09 0.00 0.00 -0.26 0.00 0.00 0.48 0.00 0.00 -0.07 0.00 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 -0.14 0.00 0.00 0.16 0.00 0.00 -0.07 0.00 0.00 -0.10 0.00 0.00 0.20 0.00 0.00 0.07 0.00 0.00 -0.17 0.00 0.00 0.06 0.00 0.00 -0.27 0.00 0.00 0.27 -0.07 -0.02 -0.12 0.00 0.00 0.01 0.07 0.02 -0.12 0.00 0.00 -0.20 0.00 0.00 0.34 0.00 0.00 0.11 -0.09 0.13 -0.27 0.09 -0.13 -0.27 0.00 0.00 -0.08 0.00 0.00 0.13 0.00 0.00 -0.12 0.00 0.00 -0.14 0.00 0.00 0.07 0.00 0.00 0.04 0.00 0.00 0.12 0.00 0.00 -0.16 0.00 0.00 0.17 0.00 0.00 0.22 0.00 0.00 -0.25 0.00 0.00 0.08 0.00 0.00 -0.13 0.00 0.00 0.05 0.00 0.00 -0.08 0.00 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