Gaussian 09 GINC-KIMIK2022 CBGUSER 000227255 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 152.06119999999999 0 1 AuxInfo=1/0/N:8,9,6,7,10,11,2,4,3,5,1/E:(1,2)(3,4)(5,6)(7,9)(8,10)/CRV:5.3,6.3,8.1,10.1/rA:21OOOO1O1CCCCC3C3HHHHHHHHHH/rB:;;;;s1;s1;s6;s7;s2s4s6;s3s5s7;s6;s7;s8;s8;s8;s9;s9;s9;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8704.inp" -scrdir="/scratch/" chk=000227255.chk nprocshared=4 mem=7500MB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000227255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 6 7 10 20 11 21 10 11 8 10 12 9 11 13 14 15 16 17 18 19 1.4198 1.4218 1.358 0.9809 1.3579 0.9809 1.2241 1.2241 1.5187 1.5142 1.0968 1.5187 1.5142 1.0976 1.096 1.0944 1.0953 1.0962 1.0946 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 10 11 1 1 1 8 8 10 1 1 1 9 9 11 6 6 6 14 14 15 7 7 7 17 17 18 2 2 4 3 3 5 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 7 20 21 8 10 12 10 12 12 9 11 13 11 13 13 14 15 16 15 16 16 17 18 19 18 19 19 4 6 6 5 7 7 111.5922 111.8762 111.8878 107.9938 108.4648 111.3925 111.2774 109.1357 108.5925 107.9995 108.4638 111.0897 111.2728 111.3124 106.6902 110.9233 111.7014 110.507 108.0428 106.9093 108.5907 110.7721 111.5252 111.4922 106.7641 107.8743 108.2144 122.9726 112.2582 124.762 122.9663 112.2643 124.762 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 6 6 6 20 20 21 21 1 1 1 10 10 10 12 12 12 1 1 8 8 12 12 1 1 1 11 11 11 13 13 13 1 1 9 9 13 13 1 1 1 1 1 1 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 6 6 6 7 7 7 10 10 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 8 10 12 9 11 13 4 6 5 7 14 15 16 14 15 16 14 15 16 2 4 2 4 2 4 17 18 19 17 18 19 17 18 19 3 5 3 5 3 5 -150.5102 88.7787 -30.6817 90.5153 -148.7765 -31.8215 -0.3223 -179.3899 -0.3871 -179.4399 -60.8563 178.5434 57.533 58.0814 -62.519 176.4706 177.9026 57.3022 -63.7082 -178.7148 2.2374 62.6298 -116.4181 -57.513 123.4391 59.3102 -59.4547 179.4527 -59.6271 -178.392 60.5155 -178.4898 62.7453 -58.3472 176.7894 -2.2432 -64.5516 116.4157 57.0436 -121.989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 103 126 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 21 21 21 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= 3741 NPrTT= 19176 LenC2= 3538 LenP2D= 12419. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 3.86D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00184 0.00242 0.00522 0.00669 0.01781 0.02205 0.02243 0.03311 0.04086 0.05100 0.05510 0.05667 0.05693 0.05754 0.05803 0.05956 0.06191 0.07948 0.08783 0.14748 0.15287 0.15687 0.15993 0.16017 0.16029 0.16208 0.16703 0.17679 0.19006 0.19229 0.20740 0.22745 0.24798 0.25296 0.26015 0.29701 0.29980 0.30526 0.31566 0.33573 0.33980 0.34129 0.34168 0.34224 0.34308 0.34317 0.34492 0.38446 0.41018 0.44847 0.50812 0.51221 0.52149 0.52942 0.92136 0.93112 RFO step: Lambda=-5.20072234D-09. 1 2 0.00070544 0.00000021 0.00000015 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.75250 2.78041 2.65177 1.88184 2.66210 1.88075 2.35822 2.34827 2.91148 2.90652 2.09809 2.92396 2.88974 2.09270 2.08385 2.08274 2.08285 2.08609 2.08643 2.08444 2.03358 1.91158 1.90395 1.84598 1.96485 1.94613 1.93211 1.90651 1.86858 1.98246 1.83603 1.91933 1.92492 1.92219 1.87430 1.92205 1.92994 1.89785 1.91264 1.88971 1.91111 1.92962 1.93862 1.91218 1.89914 1.90201 1.88128 2.13661 1.91594 2.23063 2.13935 1.89910 2.24460 -3.10093 1.07020 -1.03040 1.08217 -3.09423 -1.08091 0.02633 -3.11881 0.00152 3.12678 -1.05150 3.11530 1.01646 1.08166 -1.03473 -3.13357 3.13503 1.01864 -1.08020 -3.00798 0.12982 1.21316 -1.93222 -0.86329 2.27451 0.93736 -1.17285 3.03388 -1.11863 3.05435 0.97789 3.09889 0.98868 -1.08778 2.89709 -0.26212 -1.24190 1.88207 0.85289 -2.30632 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00004 0.00000 -0.00004 0.00000 0.00001 0.00001 -0.00003 0.00009 -0.00001 -0.00004 0.00004 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00005 0.00002 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00015 -0.00009 -0.00006 0.00003 0.00001 -0.00005 -0.00003 -0.00002 0.00002 0.00002 0.00002 -0.00002 0.00004 0.00009 -0.00010 0.00000 -0.00002 -0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00002 -0.00001 -0.00006 -0.00003 -0.00004 -0.00078 -0.00072 -0.00085 0.00003 0.00004 0.00007 0.00021 0.00024 0.00024 0.00026 0.00022 0.00022 0.00024 0.00021 0.00021 0.00022 0.00011 0.00013 0.00013 0.00014 0.00014 0.00016 -0.00014 -0.00023 -0.00021 -0.00014 -0.00023 -0.00021 -0.00010 -0.00019 -0.00017 0.00055 0.00070 0.00069 0.00084 0.00069 0.00084 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00003 -0.00002 0.00002 0.00002 -0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00004 0.00005 -0.00002 -0.00006 -0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00005 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00001 -0.00014 -0.00010 -0.00012 0.00017 0.00022 0.00017 0.00002 0.00000 0.00004 0.00002 0.00005 0.00004 0.00003 0.00005 0.00003 0.00003 0.00003 0.00002 0.00001 0.00022 0.00020 0.00025 0.00024 0.00025 0.00023 -0.00001 0.00001 0.00003 -0.00003 -0.00001 0.00001 0.00002 0.00004 0.00007 0.00043 0.00041 0.00045 0.00042 0.00041 0.00039 -0.00001 -0.00002 -0.00003 0.00001 -0.00004 0.00000 0.00000 0.00001 -0.00004 0.00008 -0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00003 0.00000 -0.00002 0.00001 0.00005 -0.00005 0.00002 -0.00001 0.00014 -0.00009 -0.00001 0.00008 -0.00001 -0.00011 -0.00005 0.00000 0.00003 0.00003 0.00001 -0.00003 0.00006 0.00005 -0.00009 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00019 -0.00012 -0.00015 -0.00061 -0.00050 -0.00069 0.00005 0.00004 0.00011 0.00023 0.00029 0.00028 0.00029 0.00027 0.00026 0.00026 0.00024 0.00023 0.00024 0.00033 0.00033 0.00038 0.00038 0.00039 0.00039 -0.00015 -0.00022 -0.00018 -0.00017 -0.00024 -0.00020 -0.00007 -0.00015 -0.00010 0.00098 0.00111 0.00114 0.00127 0.00110 0.00123 2.75249 2.78039 2.65174 1.88185 2.66206 1.88075 2.35822 2.34827 2.91144 2.90660 2.09808 2.92395 2.88975 2.09272 2.08384 2.08275 2.08285 2.08609 2.08642 2.08443 2.03358 1.91161 1.90395 1.84596 1.96487 1.94618 1.93206 1.90653 1.86857 1.98260 1.83594 1.91932 1.92500 1.92218 1.87419 1.92201 1.92994 1.89788 1.91267 1.88972 1.91109 1.92968 1.93866 1.91209 1.89914 1.90200 1.88127 2.13661 1.91594 2.23063 2.13934 1.89912 2.24460 -3.10112 1.07008 -1.03056 1.08156 -3.09473 -1.08160 0.02638 -3.11876 0.00163 3.12701 -1.05121 3.11558 1.01675 1.08192 -1.03447 -3.13331 3.13526 1.01887 -1.07997 -3.00765 0.13015 1.21354 -1.93184 -0.86290 2.27490 0.93721 -1.17307 3.03370 -1.11880 3.05411 0.97769 3.09881 0.98854 -1.08788 2.89807 -0.26101 -1.24077 1.88334 0.85399 -2.30509 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000005 0.002441 0.000705 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.683518e-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 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 6 7 10 20 11 21 10 11 8 10 12 9 11 13 14 15 16 17 18 19 1.4566 1.4713 1.4033 0.9958 1.4087 0.9953 1.2479 1.2426 1.5407 1.5381 1.1103 1.5473 1.5292 1.1074 1.1027 1.1021 1.1022 1.1039 1.1041 1.103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 10 11 1 1 1 8 8 10 1 1 1 9 9 11 6 6 6 14 14 15 7 7 7 17 17 18 2 2 4 3 3 5 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 7 20 21 8 10 12 10 12 12 9 11 13 11 13 13 14 15 16 15 16 16 17 18 19 18 19 19 4 6 6 5 7 7 116.5153 109.5253 109.0882 105.7669 112.5779 111.5053 110.7018 109.2351 107.0617 113.5864 105.197 109.9696 110.29 110.1334 107.3897 110.1256 110.5772 108.7388 109.5859 108.2725 109.4987 110.5589 111.0746 109.5599 108.8126 108.9774 107.7895 122.4187 109.7752 127.8057 122.5754 108.8105 128.6063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 6 6 6 20 20 21 21 1 1 1 10 10 10 12 12 12 1 1 8 8 12 12 1 1 1 11 11 11 13 13 13 1 1 9 9 13 1 1 1 1 1 1 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 6 6 6 7 7 7 10 10 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 8 10 12 9 11 13 4 6 5 7 14 15 16 14 15 16 14 15 16 2 4 2 4 2 4 17 18 19 17 18 19 17 18 19 3 5 3 5 3 -177.6701 61.318 -59.0376 62.0038 -177.2862 -61.9319 1.5087 -178.6946 0.0871 179.1512 -60.2466 178.4933 58.2386 61.9745 -59.2857 -179.5404 179.6237 58.3636 -61.8911 -172.3445 7.4383 69.5091 -110.7081 -49.4627 130.32 53.7066 -67.1992 173.8284 -64.0927 175.0015 56.0291 177.5532 56.6474 -62.325 165.9909 -15.0183 -71.1559 107.8349 48.8668 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.06119999999999 AuxInfo=1/0/N:8,9,6,7,10,11,2,4,3,5,1/E:(1,2)(3,4)(5,6)(7,9)(8,10)/CRV:5.3,6.3,8.1,10.1/rA:21OOOO1O1CCCCC3C3HHHHHHHHHH/rB:;;;;s1;s1;s6;s7;s2s4s6;s3s5s7;s6;s7;s8;s8;s8;s9;s9;s9;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.594331 0.000000 3.595475 6.197811 0.000000 2.683979 2.269824 4.637090 0.000000 2.684841 5.639096 2.269691 3.747861 0.000000 1.419754 2.386400 4.657777 2.430021 3.994476 0.000000 1.421761 4.264411 2.386402 3.227100 2.430040 2.350053 0.000000 2.377912 2.932929 5.933871 3.452008 4.935116 1.518742 3.602330 0.000000 2.379586 5.232823 2.951048 4.632224 3.451939 3.112630 1.518735 4.043158 0.000000 2.381253 1.358021 5.002761 1.224106 4.285326 1.514223 3.098116 2.503699 4.250041 0.000000 2.382837 5.305882 1.357923 3.681048 1.224132 3.594886 1.514219 4.760039 2.503621 4.015673 0.000000 2.086799 2.629301 4.725373 3.131681 4.571833 1.096824 2.440946 2.145160 2.829897 2.134235 3.898760 0.000000 2.085491 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 H 1S|2S|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 1.13231 0.85938 0.94112 0.91881 0.95328 1.36893 1.12682 0.13452 0.46917 0.32290 1.13228 0.85945 0.94990 0.86671 1.09551 1.15399 1.23149 0.29536 0.35392 0.46538 1.13227 0.85947 0.94917 0.86641 1.06215 1.21005 1.21078 0.26208 0.43695 0.42209 1.13251 0.85917 0.97818 0.83957 1.20876 1.13504 1.04708 0.38557 0.24731 0.35933 1.13252 0.85916 0.98011 0.83750 1.24640 1.06845 1.07256 0.42012 0.34113 0.22624 1.17433 0.81402 0.74877 0.52500 0.77554 0.90126 0.92498 -0.00895 0.08068 0.11353 1.17432 0.81403 0.75059 0.52500 0.82672 0.92089 0.85481 0.03577 0.05388 0.09136 1.17419 0.81428 0.72760 0.69207 0.91767 0.91368 0.90546 0.18293 0.20716 0.17769 1.17420 0.81430 0.72889 0.67965 0.93055 0.86344 0.94231 0.20456 0.12359 0.23812 1.17459 0.81391 0.81424 0.19425 0.79102 0.93752 0.73750 0.10459 0.11273 0.17301 1.17457 0.81391 0.81055 0.19854 0.83426 0.79764 0.83532 0.13135 0.16909 0.09476 0.51901 0.25944 0.51790 0.25331 0.51013 0.24647 0.51050 0.25660 0.51081 0.25073 0.51019 0.24625 0.51462 0.26564 0.51032 0.24894 0.47635 0.13914 0.47577 0.13635 -1.0015 -1.7189 3.3154 3.8665 -49.9538 -62.7902 -68.9571 -1.2033 1.9738 4.0678 10.6132 -2.2232 -8.3900 -1.2033 1.9738 4.0678 23.5119 10.9903 -0.8713 -1.2548 40.6132 3.1804 -13.3244 3.4508 6.3819 -3.5378 -1347.8035 -560.5843 -272.5941 -11.2567 -24.7883 -3.5611 12.3948 -9.0371 3.2784 -286.1058 -339.9314 -135.0111 42.9517 -14.6929 -19.5746 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.06119999999999 AuxInfo=1/0/N:8,9,6,7,10,11,2,4,3,5,1/E:(1,2)(3,4)(5,6)(7,9)(8,10)/CRV:5.3,6.3,8.1,10.1/rA:21OOOO1O1CCCCC3C3HHHHHHHHHH/rB:;;;;s1;s1;s6;s7;s2s4s6;s3s5s7;s6;s7;s8;s8;s8;s9;s9;s9;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.699777 0.000000 3.616769 6.470887 0.000000 2.888537 2.324653 4.796234 0.000000 2.744639 6.360676 2.326736 4.949256 0.000000 1.456561 2.407324 4.845298 2.505203 4.199835 0.000000 1.471329 4.271917 2.390000 3.087180 2.500790 2.489956 0.000000 2.390576 3.004839 6.002118 3.487599 4.830552 1.540689 3.774137 0.000000 2.526023 4.654834 2.997415 4.077361 3.461849 3.079920 1.547295 4.431016 0.000000 2.491482 1.403255 5.188850 1.247917 5.037600 1.538065 3.044139 2.532736 3.759718 0.000000 2.383863 5.691600 1.408723 4.206373 1.242649 3.752549 1.529185 4.743569 2.524584 4.376267 0.000000 2.130709 2.552914 5.154470 3.219233 4.702449 1.110264 2.784524 2.175657 2.767113 2.144852 4.158927 0.000000 2.122284 3.976080 2.529300 2.395418 3.222254 2.784679 1.107409 4.163460 2.190906 2.730432 2.139390 3.181791 0.000000 2.638144 3.449076 6.060849 3.428074 4.754509 2.181485 4.049584 1.102726 5.015711 2.795103 4.799724 3.093045 4.323291 0.000000 3.364752 2.702272 6.949542 3.866595 5.910997 2.186793 4.640438 1.102140 5.128418 2.779899 5.747165 2.508086 4.918426 1.801539 0.000000 2.600138 3.972842 6.110074 4.419503 4.659561 2.163244 3.989493 1.102195 4.481485 3.479808 4.767878 2.503474 4.627101 1.786896 1.800138 0.000000 2.757819 5.233201 3.486305 4.887133 3.414749 3.371411 2.193718 4.462745 1.103913 4.398592 2.812025 2.947934 3.108260 5.125229 5.188155 4.241252 0.000000 2.866908 3.969138 3.944121 3.851028 4.436128 2.868512 2.200393 4.286026 1.104091 3.355071 3.490888 2.277584 2.524379 5.007759 4.770403 4.469939 1.795471 0.000000 3.458597 5.470007 2.653970 4.678767 3.787193 4.103637 2.180278 5.497689 1.103039 4.573811 2.731052 3.814837 2.537168 6.020176 6.196495 5.568431 1.796460 1.783220 0.000000 4.448201 0.995826 6.901033 2.407979 6.993896 3.283827 4.871934 3.879228 5.313999 1.973545 6.257861 3.492090 4.372465 4.151613 3.551436 4.898748 6.009349 4.614102 6.012999 0.000000 4.338508 7.386432 0.995251 5.640363 2.405613 5.662551 3.265445 6.699283 3.867895 6.069460 1.972821 6.017377 3.467353 6.675601 7.698321 6.725547 4.188052 4.870486 3.489128 7.820468 0.000000 1.8922223 0.5970085 0.5489203 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= 129 129 129 129 129 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3741 NPrTT= 19176 LenC2= 3525 LenP2D= 12340. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 4.17D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 129 129 129 129 129 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -609.689129144531 -609.786168448371 -0.097039303840 -609.851469865543 -0.065301417171 -609.339864436511 0.511605429031 -609.982923869417 -0.643059432906 -610.007357611400 -0.024433741983 -610.021297562920 -0.013939951520 -610.021521997961 -0.000224435041 -610.021527288173 -0.000005290213 -610.021538162808 -0.000010874634 -610.021594421816 -0.000056259008 -610.021594434912 -0.000000013097 -610.021594566684 -0.000000131772 -610.021594628585 -0.000000061901 -610.021594632587 -0.000000004003 -610.021594632713 -0.000000000126 -610.021594632719 -0.000000000005 -610.021594633 17 6.081440732771e+02 -2.754247579873e+03 8.750638220739e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 983040000 MDV= 946712279 LenX= 946712279 LenY= 946694938 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.94039749e-01 -6.76271098e-01 1.30438221e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.000429080 -0.000857025 -0.021233931 -0.024607939 -0.016213288 0.013578391 0.013065654 -0.005812203 0.031772815 0.016058809 0.033655679 -0.007058102 0.004244549 0.012880179 -0.032030139 -0.012877509 -0.006308245 -0.003173838 0.015274777 -0.000943664 0.008056722 -0.007718681 -0.005056491 -0.006890684 0.010767663 -0.009548774 0.007592271 0.004366583 -0.010789926 -0.001859839 -0.018417927 -0.004610697 -0.004510477 -0.001655723 -0.004363994 0.009208903 -0.001233628 0.002981152 0.008431595 0.000643692 0.003622217 -0.004070429 -0.004726518 0.000197101 0.003230130 0.003611411 -0.004119248 0.001131534 0.001315925 0.000041459 -0.005391641 -0.006105159 -0.002085064 0.003344652 0.004242688 -0.000099599 0.005041953 -0.003401602 0.011061625 0.000649783 0.006723854 0.006368806 -0.005819671 0.033655679 0.010884795 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -610.035821299460 -610.035851668131 -0.000030368671 -610.035851592612 0.000000075519 -610.035851865493 -0.000000272881 -610.035851953251 -0.000000087758 -610.035851972525 -0.000000019274 -610.035851972887 -0.000000000362 -610.035851972895 -0.000000000008 -610.035851972900 -0.000000000005 -610.035851973 9 6.073665641579e+02 -2.724457668882e+03 8.606414554023e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 983040000 MDV= 946712279 LenX= 946712279 LenY= 946694938 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= 8515 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 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 -18.825553 -18.813070 -18.784433 -18.778864 -18.771093 -10.050147 -10.039815 -9.982643 -9.974178 -9.905767 -9.900328 -1.032516 -1.019694 -0.958848 -0.948500 -0.938593 -0.741982 -0.695450 -0.621242 -0.618440 -0.563074 -0.525495 -0.473375 -0.463567 -0.453856 -0.429076 -0.416237 -0.410391 -0.409273 -0.375083 -0.366499 -0.363128 -0.355184 -0.348579 -0.342816 -0.334407 -0.328516 -0.292276 -0.279402 -0.278791 -0.251678 -0.234155 -0.222993 -0.068866 -0.054283 0.021399 0.032124 0.054010 0.084841 0.100561 0.109376 0.116809 0.128305 0.130863 0.141262 0.156237 0.160715 0.164310 0.170967 0.183438 0.191563 0.208467 0.235487 0.247353 0.252468 0.265888 0.272672 0.288644 0.310072 0.316041 0.329224 0.352661 0.365494 0.373664 0.380952 0.392199 0.412606 0.423819 0.445401 0.458777 0.473392 0.491169 0.530494 0.578817 0.593511 0.625040 0.631877 0.642721 0.675959 0.685685 0.733956 0.751439 0.767101 0.790454 0.794726 0.828536 0.849617 0.881589 0.921039 0.937413 0.951195 0.976231 0.993772 1.014503 1.051815 1.078474 1.098295 1.104015 1.130092 1.143133 1.161545 1.246809 1.279291 1.290713 1.560222 1.590045 1.664466 1.693984 1.774753 22.349083 22.394018 22.536018 22.573269 22.615921 22.623167 41.435286 41.448768 41.509544 41.521563 41.549263 29.116113 29.116325 29.116988 29.117099 29.116997 15.957071 15.956883 15.958912 15.958614 15.956308 15.955874 2.504381 2.506137 2.614626 2.757603 2.841745 1.561769 1.660587 1.554558 1.656769 1.877220 1.842941 1.288922 1.401892 1.695212 2.234516 1.717875 2.184479 1.650145 1.295187 1.942122 1.573470 1.542724 1.506059 1.310606 1.871758 1.582250 2.406942 2.254581 2.353012 2.429751 2.440941 2.295321 2.285586 2.311211 1.733455 1.714512 1.831912 1.524724 1.324533 1.820523 1.937977 1.163555 1.813708 1.985985 1.373956 1.319474 1.467940 1.496858 1.523632 1.388501 1.379507 1.619971 1.889844 1.844490 1.587587 1.702912 1.702502 1.646397 1.657221 1.680654 2.226998 2.267213 1.751030 1.477889 1.719025 1.715160 2.193722 1.785617 2.106053 3.350010 3.297895 2.109348 2.865763 2.685168 2.359332 2.325686 2.639442 2.311734 2.383950 2.819843 2.888888 2.726167 2.650618 2.680802 2.808321 3.033905 2.994366 2.854678 2.871506 3.064347 2.954053 2.859429 2.788635 2.765837 2.666503 2.684464 2.685759 2.731372 2.787724 2.795644 2.873910 2.941217 2.806436 4.832326 4.859168 5.146909 5.202691 5.212479 57.407614 57.405178 57.395654 57.403983 57.381112 57.382772 105.855449 105.854638 105.843805 105.842199 105.843571 6.073665641579D+02 PT1595.300S Mon Jan 8 02:47:35 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O C C C C C C H H H H H H H H H H -0.227235 -0.403986 -0.411418 -0.192521 -0.184189 -0.049157 -0.047365 -0.712718 -0.699598 0.146646 0.140015 0.221544 0.228793 0.243401 0.232895 0.238457 0.243559 0.219738 0.240738 0.384513 0.387887 0.00000 -10.05015 -10.03982 -9.98264 -9.97418 -9.90577 -9.90033 -1.03252 -1.01969 -0.95885 -0.94850 -0.93859 -0.74198 -0.69545 -0.62124 -0.61844 -0.56307 -0.52549 -0.47338 -0.46357 -0.45386 -0.42908 -0.41624 -0.41039 -0.40927 -0.37508 -0.36650 -0.36313 -0.35518 -0.34858 -0.34282 -0.33441 -0.32852 -0.29228 -0.27940 -0.27879 -0.25168 -0.23416 -0.22299 -0.06887 -0.05428 0.02140 0.03212 0.05401 0.08484 0.10056 0.10938 0.11681 0.12830 0.13086 0.14126 0.15624 0.16072 0.16431 0.17097 0.18344 0.19156 0.20847 0.23549 0.24735 0.25247 0.26589 0.27267 0.28864 0.31007 0.31604 0.32922 0.35266 0.36549 0.37366 0.38095 0.39220 0.41261 0.42382 0.44540 0.45878 0.47339 0.49117 0.53049 0.57882 0.59351 0.62504 0.63188 0.64272 0.67596 0.68568 0.73396 0.75144 0.76710 0.79045 0.79473 0.82854 0.84962 0.88159 0.92104 0.93741 0.95120 0.97623 0.99377 1.01450 1.05182 1.07847 1.09830 1.10401 1.13009 1.14313 1.16155 1.24681 1.27929 1.29071 1.56022 1.59005 1.66447 1.69398 1.77475 22.34908 22.39402 22.53602 22.57327 22.61592 22.62317 41.43529 41.44877 41.50954 41.52156 41.54926 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 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 -18.82555 -18.81307 -18.78443 -18.77886 -18.77109 -10.05015 -10.03982 -9.98264 -9.97418 -9.90577 -9.90033 -1.03252 -1.01969 -0.95885 -0.94850 -0.93859 -0.74198 -0.69545 -0.62124 -0.61844 -0.56307 -0.52549 -0.47338 -0.46357 -0.45386 -0.42908 -0.41624 -0.41039 -0.40927 -0.37508 -0.36650 -0.36313 -0.35518 -0.34858 -0.34282 -0.33441 -0.32852 -0.29228 -0.27940 -0.27879 -0.25168 -0.23416 -0.22299 -0.06887 -0.05428 0.02140 0.03212 0.05401 0.08484 0.10056 0.10938 0.11681 0.12830 0.13086 0.14126 0.15624 0.16072 0.16431 0.17097 0.18344 0.19156 0.20847 0.23549 0.24735 0.25247 0.26589 0.27267 0.28864 0.31007 0.31604 0.32922 0.35266 0.36549 0.37366 0.38095 0.39220 0.41261 0.42382 0.44540 0.45878 0.47339 0.49117 0.53049 0.57882 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 H 1S|2S|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 1.13240 0.85931 0.94592 0.92851 0.95115 1.33936 1.11847 0.17903 0.45306 0.35405 1.13237 0.85937 0.95374 0.88941 1.08868 1.18009 1.17502 0.31801 0.40671 0.41547 1.13238 0.85938 0.95389 0.89020 1.03139 1.22206 1.18888 0.25544 0.47049 0.42703 1.13255 0.85914 0.97927 0.85233 1.19652 1.06632 1.10919 0.40301 0.22702 0.39411 1.13256 0.85912 0.98237 0.84608 1.25752 1.05600 1.05583 0.41863 0.37629 0.21047 1.17441 0.81405 0.74609 0.54887 0.75149 0.90276 0.90697 0.00103 0.09312 0.08923 1.17440 0.81405 0.74584 0.56296 0.78857 0.94022 0.83522 0.02850 0.09701 0.05389 1.17422 0.81429 0.72708 0.70485 0.91089 0.94007 0.86603 0.18311 0.23902 0.13781 1.17422 0.81436 0.72651 0.69175 0.93159 0.88384 0.90280 0.22661 0.15583 0.19685 1.17473 0.81391 0.81516 0.24993 0.77048 0.88230 0.75969 0.10704 0.09512 0.16862 1.17470 0.81389 0.81128 0.24671 0.84808 0.72422 0.84545 0.13493 0.16994 0.08390 0.51141 0.26262 0.50671 0.22973 0.50712 0.25244 0.50726 0.26329 0.50728 0.24722 0.50708 0.25461 0.51122 0.26655 0.50578 0.23906 0.47142 0.14701 0.47243 0.14370 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O C C C C C C H H H H H H H H H H -0.261258 -0.418880 -0.431139 -0.219454 -0.194860 -0.028035 -0.040662 -0.697368 -0.704362 0.163036 0.146927 0.225975 0.263551 0.240443 0.229446 0.245497 0.238317 0.222227 0.255157 0.381565 0.383876 0.00000 -4.73287984e-01 -4.59612076e-01 1.13124403e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2030 -1.1682 2.8753 3.3286 -50.8005 -65.5463 -68.1509 0.9803 1.4972 -1.4350 10.6987 -4.0471 -6.6517 0.9803 1.4972 -1.4350 20.4969 32.8193 9.9186 4.4192 41.1963 10.6380 -27.3478 17.9235 -5.8199 -14.6782 -1425.8430 -376.7777 -468.0511 -20.9706 -3.5205 -9.6521 -32.1451 71.6759 -25.2043 -337.1897 -373.7251 -137.3781 6.9929 19.0176 -20.9293 0 -610.035852 5.647E-9 7.01E-6 7.9542255,-3.0088858,-4.9453396,0.7287996,1.1131233,-1.0668821 C01 [X(C6H10O5)] -0.473288 -0.4596121 1.131244 @ 0.000017642 0.000001119 -0.000006126 0.000002963 -0.000003605 0.000001112 -0.000009096 -0.000012531 -0.000001218 -0.000009631 -0.000007406 0.000004447 -0.000000597 0.000004511 -0.000002832 0.000009216 -0.000015177 -0.000004268 -0.000016801 -0.000006946 -0.000000825 0.000003500 0.000013740 0.000001970 0.000004912 -0.000008675 0.000000079 -0.000000533 0.000017672 0.000002165 -0.000000447 0.000010307 0.000018922 -0.000006881 0.000001344 -0.000009539 0.000009036 0.000003166 0.000000364 0.000005432 0.000006414 0.000001630 0.000001331 0.000003006 -0.000004157 -0.000001265 0.000005520 -0.000004948 -0.000002393 -0.000002109 -0.000000590 0.000001555 -0.000005762 -0.000001336 -0.000005195 -0.000003928 -0.000002534 -0.000003774 -0.000000388 0.000002560 0.000001028 -0.000000270 0.000005124 152.06119999999999 AuxInfo=1/0/N:8,9,6,7,10,11,2,4,3,5,1/E:(1,2)(3,4)(5,6)(7,9)(8,10)/CRV:5.3,6.3,8.1,10.1/rA:21OOOO1O1CCCCC3C3HHHHHHHHHH/rB:;;;;s1;s1;s6;s7;s2s4s6;s3s5s7;s6;s7;s8;s8;s8;s9;s9;s9;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000227255 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H10O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.06119999999999 0 1 AuxInfo=1/0/N:8,9,6,7,10,11,2,4,3,5,1/E:(1,2)(3,4)(5,6)(7,9)(8,10)/CRV:5.3,6.3,8.1,10.1/rA:21OOOO1O1CCCCC3C3HHHHHHHHHH/rB:;;;;s1;s1;s6;s7;s2s4s6;s3s5s7;s6;s7;s8;s8;s8;s9;s9;s9;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9584.inp" -scrdir="/scratch/" chk=000227255-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 000227255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000149 0.000044 0.047056 0.017866 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.601894e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 646.4138250454 130 304 130 43 43 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 21 21 21 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 0 152.06119999999999 AuxInfo=1/0/N:8,9,6,7,10,11,2,4,3,5,1/E:(1,2)(3,4)(5,6)(7,9)(8,10)/CRV:5.3,6.3,8.1,10.1/rA:21OOOO1O1CCCCC3C3HHHHHHHHHH/rB:;;;;s1;s1;s6;s7;s2s4s6;s3s5s7;s6;s7;s8;s8;s8;s9;s9;s9;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.699776 0.000000 3.616769 6.470887 0.000000 2.888537 2.324652 4.796234 0.000000 2.744639 6.360676 2.326736 4.949256 0.000000 1.456561 2.407323 4.845298 2.505203 4.199834 0.000000 1.471329 4.271917 2.390000 3.087180 2.500789 2.489956 0.000000 2.390575 3.004839 6.002118 3.487600 4.830552 1.540689 3.774138 0.000000 2.526023 4.654833 2.997415 4.077360 3.461849 3.079920 1.547295 4.431016 0.000000 2.491482 1.403254 5.188850 1.247917 5.037600 1.538065 3.044140 2.532736 3.759717 0.000000 2.383864 5.691600 1.408723 4.206374 1.242648 3.752550 1.529185 4.743570 2.524585 4.376268 0.000000 2.130710 2.552914 5.154470 3.219233 4.702450 1.110264 2.784525 2.175657 2.767112 2.144852 4.158927 0.000000 2.122284 3.976079 2.529300 2.395418 3.222254 2.784678 1.107409 4.163460 2.190905 2.730432 2.139391 3.181791 0.000000 2.638144 3.449076 6.060849 3.428075 4.754509 2.181485 4.049584 1.102726 5.015710 2.795103 4.799724 3.093046 4.323291 0.000000 3.364751 2.702272 6.949542 3.866595 5.910997 2.186793 4.640438 1.102140 5.128417 2.779899 5.747165 2.508086 4.918425 1.801539 0.000000 2.600138 3.972842 6.110074 4.419503 4.659561 2.163245 3.989494 1.102195 4.481486 3.479808 4.767878 2.503475 4.627101 1.786895 1.800138 0.000000 2.757819 5.233201 3.486304 4.887133 3.414748 3.371411 2.193717 4.462744 1.103913 4.398592 2.812024 2.947934 3.108260 5.125228 5.188155 4.241253 0.000000 2.866908 3.969138 3.944121 3.851028 4.436128 2.868512 2.200394 4.286026 1.104091 3.355072 3.490888 2.277584 2.524379 5.007760 4.770403 4.469939 1.795471 0.000000 3.458597 5.470007 2.653969 4.678766 3.787193 4.103636 2.180278 5.497689 1.103040 4.573811 2.731052 3.814837 2.537169 6.020176 6.196495 5.568432 1.796461 1.783220 0.000000 4.448200 0.995826 6.901033 2.407979 6.993896 3.283827 4.871934 3.879228 5.313998 1.973545 6.257862 3.492089 4.372465 4.151613 3.551435 4.898748 6.009349 4.614102 6.012998 0.000000 4.338508 7.386431 0.995251 5.640363 2.405613 5.662550 3.265445 6.699283 3.867895 6.069460 1.972820 6.017378 3.467354 6.675601 7.698321 6.725547 4.188052 4.870486 3.489128 7.820467 0.000000 C6H10O5 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 0 152.06119999999999 AuxInfo=1/0/N:8,9,6,7,10,11,2,4,3,5,1/E:(1,2)(3,4)(5,6)(7,9)(8,10)/CRV:5.3,6.3,8.1,10.1/rA:21OOOO1O1CCCCC3C3HHHHHHHHHH/rB:;;;;s1;s1;s6;s7;s2s4s6;s3s5s7;s6;s7;s8;s8;s8;s9;s9;s9;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 1.8922224 0.5970085 0.5489204 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= 3741 NPrTT= 19176 LenC2= 3525 LenP2D= 12340. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 4.17D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 129 129 129 129 129 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -609.715224197977 -609.808026600169 -0.092802402193 -609.866855289492 -0.058828689323 -609.315719045254 0.551136244238 -609.993895953404 -0.678176908150 -610.021843421111 -0.027947467707 -610.035567379647 -0.013723958537 -610.035796157649 -0.000228778002 -610.035801641761 -0.000005484111 -610.035812345150 -0.000010703390 -610.035821260006 -0.000008914856 -610.035821156618 0.000000103388 -610.035821335145 -0.000000178528 -610.035821349473 -0.000000014328 -610.035821354489 -0.000000005016 -610.035821354725 -0.000000000235 -610.035821354735 -0.000000000010 -610.035821354746 -0.000000000011 -610.035821355 18 6.073667251171e+02 -2.724458134830e+03 8.606417633129e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451918. IVT= 71068 IEndB= 71068 NGot= 939524096 MDV= 903196159 LenX= 903196159 LenY= 903178818 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= 8515 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387139. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 5.67D-15 1.52D-09 XBig12= 1.01D+02 4.52D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.67D-15 1.52D-09 XBig12= 8.29D+01 3.10D+00. 63 vectors produced by pass 2 Test12= 5.67D-15 1.52D-09 XBig12= 1.57D-01 5.12D-02. 63 vectors produced by pass 3 Test12= 5.67D-15 1.52D-09 XBig12= 8.94D-05 9.02D-04. 41 vectors produced by pass 4 Test12= 5.67D-15 1.52D-09 XBig12= 7.75D-09 9.84D-06. 3 vectors produced by pass 5 Test12= 5.67D-15 1.52D-09 XBig12= 1.08D-12 1.06D-07. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 296 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 97.054 1.925 79.857 5.728 0.389 66.080 141.807 4.392 149.381 21.783 2.608 113.724 (Enter /mnt/data/applications/G09/g09/l716.exe) PT622.700S Mon Jan 8 02:50:24 2018 -18.82555 -18.81308 -18.78443 -18.77884 -18.77109 -10.05014 -10.03982 -9.98264 -9.97417 -9.90576 -9.90032 -1.03251 -1.01970 -0.95884 -0.94849 -0.93859 -0.74197 -0.69544 -0.62124 -0.61844 -0.56307 -0.52549 -0.47337 -0.46357 -0.45385 -0.42907 -0.41624 -0.41039 -0.40927 -0.37508 -0.36649 -0.36313 -0.35518 -0.34858 -0.34281 -0.33441 -0.32851 -0.29227 -0.27940 -0.27879 -0.25167 -0.23416 -0.22298 -0.06887 -0.05428 0.02141 0.03212 0.05402 0.08484 0.10057 0.10938 0.11680 0.12831 0.13086 0.14128 0.15624 0.16074 0.16432 0.17097 0.18345 0.19157 0.20846 0.23551 0.24736 0.25247 0.26590 0.27268 0.28865 0.31007 0.31610 0.32925 0.35268 0.36552 0.37365 0.38093 0.39223 0.41262 0.42384 0.44544 0.45877 0.47340 0.49116 0.53049 0.57882 0.59352 0.62505 0.63188 0.64272 0.67598 0.68568 0.73395 0.75144 0.76709 0.79045 0.79473 0.82855 0.84962 0.88159 0.92104 0.93741 0.95120 0.97625 0.99378 1.01451 1.05183 1.07848 1.09830 1.10402 1.13010 1.14314 1.16155 1.24681 1.27930 1.29072 1.56024 1.59006 1.66447 1.69398 1.77474 22.34909 22.39402 22.53603 22.57327 22.61592 22.62317 41.43529 41.44876 41.50955 41.52156 41.54928 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 O O O O O C C C C C C H H H H H H H H H H -0.261306 -0.418927 -0.431114 -0.219486 -0.194829 -0.027941 -0.040676 -0.697397 -0.704232 0.163144 0.146841 0.225949 0.263558 0.240428 0.229445 0.245477 0.238291 0.222204 0.255135 0.381551 0.383885 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O O O C C C C C C -0.261306 -0.037375 -0.047229 -0.219486 -0.194829 0.198008 0.222883 0.017953 0.011397 0.163144 0.146841 0.00000 6.10022947e-01 -7.22248156e-01 9.06119447e-01 9.70538047e+01 1.92509492e+00 7.98570090e+01 5.72769104e+00 3.89146456e-01 6.60804629e+01 -9.0463 -3.6677 -0.0009 -0.0004 -0.0003 4.0959 19.4209 35.0538 39.9761 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 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