Gaussian 09 GINC-KIMIK2022 CBGUSER 000164915 EM64L-G09RevD.01 11-Sep-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 188.09329999999994 0 1 AuxInfo=1/0/N:13,10,11,8,6,9,7,12,14,2,3,4,5,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,13.1/rA:22OOO1OO1C3C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;;;s1;s6s7;s2s7;s6;s9s10;s3s6;s1;s4s5s12;s8;s10;s11;s13;s13;s13;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24910.inp" -scrdir="/scratch/" chk=000164915.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 000164915 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 16 12 12 12 12 12 12 12 12 12 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 12.0000000 12.0000000 12.0000000 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 0 0 0 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 (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 1 1 2 2 3 4 4 5 6 6 6 7 7 8 9 10 10 11 12 13 13 13 7 13 9 21 12 14 22 14 8 10 12 8 9 15 11 11 16 17 14 18 19 20 1.3622 1.4263 1.3622 0.9726 1.2363 1.3398 0.9809 1.2136 1.3949 1.3949 1.4542 1.3948 1.3948 1.0848 1.3949 1.3948 1.087 1.0868 1.5089 1.0946 1.0946 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 9 14 8 8 10 1 1 8 6 6 7 2 2 7 6 6 11 9 9 10 3 3 6 1 1 1 18 18 19 4 4 5 1 2 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 13 21 22 10 12 12 8 9 9 7 15 15 7 11 11 11 16 16 10 17 17 6 14 14 18 19 20 19 20 20 5 12 12 117.0298 109.0101 112.2599 119.9954 120.0206 119.984 119.4554 120.5459 119.9986 120.0036 122.4568 117.4304 120.5586 119.4373 120.0041 120.0038 120.9573 119.0386 119.9945 120.7596 119.2459 124.198 114.5095 121.2858 110.639 110.4771 108.2598 110.0883 108.6617 108.6516 128.3982 109.133 122.4668 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 7 7 7 21 21 22 22 10 10 12 12 8 8 12 12 8 8 10 10 1 1 9 9 1 1 8 8 2 2 7 7 6 6 16 16 3 3 6 6 1 1 1 1 1 2 2 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 7 7 13 13 13 9 9 14 14 8 8 8 8 10 10 10 10 12 12 12 12 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 14 14 14 14 8 9 18 19 20 7 11 5 12 7 15 7 15 11 16 11 16 3 14 3 14 6 15 6 15 2 11 2 11 10 17 10 17 9 17 9 17 4 5 4 5 90.0132 -89.9921 60.6245 -61.5455 179.5928 179.9643 -0.0831 0.2305 179.7209 -0.0061 176.0954 179.9992 -3.8993 0.0002 179.8112 179.9949 -0.1941 150.988 -30.0062 -29.0067 149.9991 179.9949 3.7008 0.0001 -176.294 -0.0306 -179.9829 179.9642 0.0118 -179.9706 0.0867 -0.0177 -179.9604 0.0117 179.9553 -179.8029 0.1407 -0.0009 179.5257 -179.0972 0.4294 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 106 132 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 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 26424 LenC2= 4634 LenP2D= 16071. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 4.45D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00471 0.00582 0.01315 0.01902 0.02117 0.02137 0.02156 0.02159 0.02165 0.02177 0.02205 0.02319 0.02466 0.02486 0.03846 0.05377 0.10136 0.10841 0.14251 0.15870 0.15936 0.15996 0.16035 0.16105 0.16245 0.16443 0.21683 0.23408 0.23511 0.23903 0.24599 0.24688 0.25112 0.25393 0.27217 0.30453 0.33678 0.34253 0.34479 0.35007 0.35144 0.35187 0.35436 0.37344 0.40332 0.41787 0.44375 0.44611 0.46238 0.47422 0.48844 0.50834 0.51941 0.52771 0.53587 0.56216 0.57225 0.90799 0.95197 RFO step: Lambda=-1.16451036D-07. 1 2 3 0.00224868 0.00000356 0.00000000 0.00000274 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 D41 2.64567 2.79776 2.64582 1.87071 2.39022 2.62377 1.88424 2.36589 2.68729 2.69051 2.80136 2.66183 2.69968 2.06548 2.68057 2.64776 2.06756 2.07527 2.91648 2.08140 2.09127 2.07888 2.06697 1.93569 1.91237 2.08030 2.15142 2.05135 2.03714 2.16923 2.07429 2.11602 2.11994 2.04712 2.05942 2.12782 2.09578 2.09540 2.07126 2.11650 2.10424 2.08314 2.09567 2.15538 2.06045 2.06683 1.94027 1.92402 1.82431 1.92358 1.93255 1.91700 2.15119 1.93732 2.19376 2.33226 -0.88684 1.13605 -1.00242 -3.06151 -3.09514 0.02705 -0.02834 3.06948 0.01475 -3.11060 -3.11044 0.04739 -0.01411 3.13510 3.11202 -0.02196 -3.13226 -0.02590 0.02548 3.13184 3.07248 -0.08470 0.00399 3.12999 0.03652 -3.08604 3.09908 -0.02348 -3.09744 0.02649 0.02435 -3.13491 -0.00530 -3.12909 3.12848 0.00468 -0.80674 2.28979 2.36815 -0.81851 -0.00006 -0.00012 0.00005 0.00002 -0.00005 -0.00006 0.00000 0.00007 -0.00003 0.00005 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00005 -0.00004 -0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00004 0.00004 -0.00008 0.00002 0.00001 0.00002 -0.00003 -0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00001 -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 -0.00001 0.00000 -0.00005 0.00004 -0.00004 0.00003 0.00008 -0.00013 0.00001 0.00002 -0.00004 0.00006 0.00000 0.00004 0.00002 0.00004 0.00003 -0.00002 -0.00001 0.00003 0.00012 0.00005 0.00003 0.00000 -0.00027 0.00001 0.00027 0.00000 0.00004 -0.00004 0.00019 -0.00020 0.00000 0.00001 -0.00001 0.00000 -0.00008 0.00010 -0.00002 -0.00001 0.00012 -0.00011 0.00002 -0.00003 0.00001 -0.00003 -0.00002 0.00004 -0.00004 -0.00008 0.00004 -0.00001 0.00004 0.00006 0.00005 -0.00022 0.00019 -0.00128 -0.00151 -0.00063 -0.00054 -0.00059 0.00094 0.00097 -0.00020 0.00021 -0.00013 -0.00013 -0.00027 -0.00028 -0.00008 -0.00016 0.00006 -0.00002 0.00225 0.00219 0.00210 0.00205 0.00004 0.00004 0.00027 0.00027 0.00005 0.00001 -0.00018 -0.00021 -0.00002 0.00003 0.00002 0.00006 0.00013 0.00008 0.00021 0.00017 -0.00143 -0.00101 -0.00138 -0.00096 -0.00005 -0.00023 0.00006 0.00001 -0.00007 -0.00007 -0.00003 0.00004 0.00002 0.00003 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00006 0.00002 -0.00001 -0.00003 0.00001 -0.00007 0.00002 0.00000 -0.00002 0.00028 -0.00026 0.00000 -0.00003 -0.00001 0.00003 -0.00012 0.00006 0.00006 0.00001 -0.00010 0.00009 -0.00006 -0.00001 0.00007 0.00015 0.00006 -0.00020 0.00009 0.00013 0.00014 -0.00010 -0.00019 -0.00006 0.00012 0.00001 -0.00014 -0.00189 -0.00158 -0.00119 -0.00122 -0.00129 0.00002 0.00039 0.00015 -0.00017 0.00002 0.00009 -0.00001 0.00006 0.00018 0.00007 0.00020 0.00010 0.00014 0.00038 0.00011 0.00035 -0.00002 -0.00008 -0.00031 -0.00037 0.00043 0.00006 0.00077 0.00040 -0.00059 -0.00047 -0.00021 -0.00008 -0.00008 -0.00021 0.00002 -0.00010 -0.00084 -0.00116 -0.00108 -0.00140 -0.00010 -0.00020 0.00001 0.00004 0.00001 -0.00020 -0.00002 0.00006 -0.00003 0.00009 0.00002 0.00002 0.00001 0.00003 0.00003 0.00000 0.00000 0.00002 0.00011 0.00011 0.00005 -0.00001 -0.00030 0.00002 0.00020 0.00002 0.00004 -0.00006 0.00047 -0.00046 0.00000 -0.00002 -0.00002 0.00003 -0.00020 0.00016 0.00004 0.00000 0.00002 -0.00001 -0.00004 -0.00005 0.00009 0.00012 0.00004 -0.00016 0.00005 0.00005 0.00017 -0.00011 -0.00015 0.00000 0.00017 -0.00022 0.00005 -0.00318 -0.00309 -0.00182 -0.00175 -0.00188 0.00095 0.00137 -0.00005 0.00004 -0.00010 -0.00004 -0.00028 -0.00022 0.00010 -0.00009 0.00027 0.00008 0.00239 0.00257 0.00221 0.00240 0.00002 -0.00004 -0.00004 -0.00010 0.00049 0.00008 0.00059 0.00018 -0.00061 -0.00044 -0.00019 -0.00002 0.00005 -0.00013 0.00024 0.00006 -0.00228 -0.00217 -0.00245 -0.00235 2.64557 2.79757 2.64583 1.87075 2.39023 2.62357 1.88422 2.36595 2.68726 2.69060 2.80138 2.66185 2.69969 2.06551 2.68060 2.64776 2.06756 2.07529 2.91659 2.08151 2.09132 2.07887 2.06667 1.93571 1.91258 2.08032 2.15146 2.05129 2.03760 2.16877 2.07428 2.11601 2.11992 2.04715 2.05923 2.12798 2.09583 2.09539 2.07128 2.11649 2.10420 2.08309 2.09576 2.15550 2.06050 2.06668 1.94031 1.92407 1.82448 1.92347 1.93240 1.91700 2.15136 1.93710 2.19380 2.32908 -0.88993 1.13422 -1.00418 -3.06339 -3.09419 0.02842 -0.02840 3.06953 0.01465 -3.11064 -3.11072 0.04718 -0.01401 3.13501 3.11228 -0.02188 -3.12987 -0.02332 0.02769 3.13424 3.07250 -0.08474 0.00395 3.12989 0.03701 -3.08596 3.09967 -0.02330 -3.09805 0.02604 0.02416 -3.13492 -0.00525 -3.12922 3.12872 0.00475 -0.80901 2.28761 2.36569 -0.82086 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000026 0.009817 0.002249 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.414850e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 4 4 5 6 6 6 7 7 8 9 10 10 11 12 13 13 13 7 13 9 21 12 14 22 14 8 10 12 8 9 15 11 11 16 17 14 18 19 20 1.4 1.4805 1.4001 0.9899 1.2649 1.3884 0.9971 1.252 1.4221 1.4238 1.4824 1.4086 1.4286 1.093 1.4185 1.4011 1.0941 1.0982 1.5433 1.1014 1.1067 1.1001 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 9 14 8 8 10 1 1 8 6 6 7 2 2 7 6 6 11 9 9 10 3 3 6 1 1 1 18 18 19 4 4 5 1 2 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 13 21 22 10 12 12 8 9 9 7 15 15 7 11 11 11 16 16 10 17 17 6 14 14 18 19 20 19 20 20 5 12 12 118.4289 110.907 109.571 119.1925 123.2673 117.5338 116.7193 124.2878 118.8479 121.2391 121.4634 117.2913 117.9962 121.9148 120.0796 120.0573 118.6747 121.2665 120.5641 119.3549 120.0733 123.4943 118.0552 118.4209 111.1693 110.2382 104.525 110.2131 110.727 109.8358 123.254 111.0004 125.6929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 13 7 7 7 21 21 22 22 10 10 12 12 8 8 12 12 8 8 10 10 1 1 9 9 1 1 8 8 2 2 7 7 6 6 16 16 3 3 6 1 1 1 1 1 2 2 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 7 7 13 13 13 9 9 14 14 8 8 8 8 10 10 10 10 12 12 12 12 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 14 14 14 8 9 18 19 20 7 11 5 12 7 15 7 15 11 16 11 16 3 14 3 14 6 15 6 15 2 11 2 11 10 17 10 17 9 17 9 17 4 5 4 133.6286 -50.8121 65.0907 -57.4346 -175.4115 -177.3385 1.5497 -1.6239 175.8685 0.8453 -178.2241 -178.2151 2.7155 -0.8086 179.6278 178.3055 -1.2582 -179.4652 -1.4838 1.4599 179.4412 176.0401 -4.8531 0.2284 179.3353 2.0926 -176.8168 177.5639 -1.3455 -177.4701 1.5175 1.3954 -179.6169 -0.3035 -179.2839 179.2487 0.2683 -46.2228 131.1951 135.6848 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.09329999999994 AuxInfo=1/0/N:13,10,11,8,6,9,7,12,14,2,3,4,5,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,13.1/rA:22OOO1OO1C3C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;;;s1;s6s7;s2s7;s6;s9s10;s3s6;s1;s4s5s12;s8;s10;s11;s13;s13;s13;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.779710 0.000000 5.931380 6.381325 0.000000 6.514290 7.766705 2.464967 0.000000 4.629822 6.322513 3.429820 2.299545 0.000000 3.655310 4.151882 2.379974 3.687859 2.923801 0.000000 1.362212 2.394417 4.759757 5.674687 4.064938 2.415976 0.000000 2.381116 3.663874 3.573464 4.291161 2.808081 1.394885 1.394794 0.000000 2.394243 1.362239 5.043399 6.416924 5.081890 2.789687 1.394807 2.415848 0.000000 4.151885 3.655147 2.906103 4.751469 4.225134 1.394910 2.789715 2.415977 2.415918 0.000000 3.663937 2.381049 4.281460 6.030323 5.146921 2.416003 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 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 1.13215 0.85961 0.93041 0.88711 1.27810 1.07638 1.13604 0.39026 0.22192 0.35633 1.13225 0.85947 0.94935 0.88247 1.06185 1.13041 1.28781 0.28464 0.30301 0.49125 1.13252 0.85913 0.97880 0.85574 1.25994 1.18174 0.93358 0.33595 0.29339 0.32082 1.13231 0.85937 0.95767 0.86709 1.03617 1.18468 1.25295 0.21407 0.35992 0.48615 1.13247 0.85920 0.97494 0.83730 1.24843 1.14571 1.00964 0.38653 0.25153 0.35420 1.17423 0.81389 0.75493 0.38215 0.90937 0.92744 0.82854 -0.13368 -0.26519 0.17949 1.17429 0.81392 0.76616 0.28029 0.91524 0.83281 0.84474 -0.02024 -0.02441 0.18880 1.17434 0.81387 0.75549 0.56762 0.92431 0.94125 0.77026 0.09856 0.17379 0.22666 1.17437 0.81387 0.77963 0.28048 0.78041 0.96812 0.82356 0.01524 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AuxInfo=1/0/N:13,10,11,8,6,9,7,12,14,2,3,4,5,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,13.1/rA:22OOO1OO1C3C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;;;s1;s6s7;s2s7;s6;s9s10;s3s6;s1;s4s5s12;s8;s10;s11;s13;s13;s13;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.875976 0.000000 6.091260 6.472889 0.000000 6.252154 7.685949 2.805625 0.000000 4.899893 6.728871 3.464705 2.324130 0.000000 3.712087 4.234748 2.422169 3.652577 3.130244 0.000000 1.400029 2.424679 4.888124 5.524975 4.384432 2.466570 0.000000 2.391136 3.707578 3.714717 4.146195 3.061743 1.422053 1.408581 0.000000 2.500902 1.400107 5.096143 6.334468 5.445636 2.835584 1.428609 2.442714 0.000000 4.243959 3.738499 2.846335 4.807478 4.501422 1.423759 2.847308 2.454457 2.448796 0.000000 3.775548 2.464205 4.246955 6.027274 5.480349 2.447162 2.466657 2.819339 1.418494 1.401135 0.000000 4.944851 5.715462 1.264852 2.417747 2.490780 1.482417 3.842711 2.555884 4.316497 2.485155 3.779712 0.000000 1.480513 2.929585 7.230699 7.564390 5.971595 4.843038 2.474986 3.610582 3.100388 5.176760 4.462255 6.127345 0.000000 5.176841 6.625080 2.412043 1.388437 1.251974 2.599469 4.410191 3.001924 5.265288 3.889686 5.046252 1.543335 6.394167 0.000000 2.556227 4.564897 4.082707 3.784218 2.395078 2.199873 2.142569 1.093003 3.419792 3.456928 3.911833 2.822948 3.792531 2.660834 0.000000 5.337071 4.638791 2.494466 4.933649 4.976939 2.172344 3.941211 3.439175 3.447972 1.094106 2.179805 2.657905 6.252190 4.194266 4.356999 0.000000 4.671872 2.707067 4.906362 6.939323 6.514212 3.444363 3.457620 3.917471 2.178399 2.170552 1.098184 4.654704 5.178795 6.019470 5.009867 2.519354 0.000000 2.140753 2.280542 7.641203 8.250616 6.810251 5.233469 2.825145 4.160744 2.937228 5.281645 4.311172 6.628545 1.101430 7.097841 4.561811 6.320450 4.827103 0.000000 2.133102 3.365461 7.104863 7.559609 5.751289 4.822690 2.760045 3.686392 3.362891 5.173884 4.562030 6.035740 1.106650 6.288643 3.844056 6.202083 5.279602 1.811108 0.000000 2.054043 3.880236 8.027980 8.038338 6.401978 5.669024 3.336825 4.333894 4.108896 6.141556 5.488499 6.862761 1.100094 6.932170 4.284975 7.229455 6.225128 1.811358 1.805848 0.000000 3.856254 0.989937 6.744516 8.233724 7.421918 4.694700 3.263829 4.421446 1.982292 3.910940 2.518963 6.144580 3.869598 7.210935 5.366016 4.642085 2.334418 3.119722 4.225289 4.813224 0.000000 6.661862 8.371565 3.738198 0.997096 2.411520 4.451357 6.102094 4.733164 7.048043 5.693295 6.865883 3.291944 7.943729 1.961998 4.166914 5.881715 7.819836 8.718092 7.920175 8.308785 8.985744 0.000000 1.2799304 0.3950803 0.3129761 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= 154 154 154 154 154 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 26424 LenC2= 4591 LenP2D= 15854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 4.74D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -722.670467845131 -722.759293877113 -0.088826031981 -722.860422631708 -0.101128754595 -722.287914854851 0.572507776857 -722.892810713649 -0.604895858798 -722.949264708479 -0.056453994830 -722.953331497392 -0.004066788914 -722.953476074029 -0.000144576636 -722.953550630845 -0.000074556817 -722.953558821793 -0.000008190948 -722.953606181041 -0.000047359248 -722.953605917967 0.000000263075 -722.953606333819 -0.000000415853 -722.953606357363 -0.000000023543 -722.953606363467 -0.000000006105 -722.953606364043 -0.000000000576 -722.953606364055 -0.000000000012 -722.953606364053 0.000000000002 -722.953606364 18 7.209172181903e+02 -3.429179247204e+03 1.118093481171e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 939524096 MDV= 864442242 LenX= 864442242 LenY= 864417465 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.70275102e-01 6.59560193e-03 -9.94281017e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.015275695 0.011754258 0.032623367 -0.022546781 0.017807331 0.003098240 0.015337741 -0.047152115 0.007885762 0.030766583 -0.000459934 0.001827399 -0.015194022 0.062240007 -0.017058483 0.011560073 0.010908936 -0.001655592 0.012320079 0.003485706 -0.003061350 -0.011858881 0.007936765 0.006084002 0.002370334 -0.012907630 -0.003842721 -0.005846385 -0.018545023 -0.003498522 0.015356015 -0.009175792 -0.001460821 0.001357167 0.000571841 0.001207917 -0.005423180 0.010050201 -0.012131264 -0.014155712 -0.033125596 0.009449115 0.002119647 0.004086118 -0.001659898 0.005986908 -0.002067361 -0.000111538 -0.004400097 -0.006164243 -0.002048630 -0.004269153 -0.002854900 -0.007818935 0.007017429 0.003678168 -0.006017388 -0.002580204 0.002303593 0.004408902 -0.008965869 -0.013275214 -0.003694329 0.006324001 0.010904883 -0.002525232 0.062240007 0.014643991 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -722.979649325571 -722.979742945586 -0.000093620015 -722.979742505113 0.000000440473 -722.979743640616 -0.000001135504 -722.979810123192 -0.000066482575 -722.979809583287 0.000000539905 -722.979810316572 -0.000000733285 -722.979810309112 0.000000007460 -722.979810337421 -0.000000028310 -722.979810339028 -0.000000001607 -722.979810339083 -0.000000000055 -722.979810339095 -0.000000000012 -722.979810339113 -0.000000000018 -722.979810339 13 7.197658408266e+02 -3.386723520487e+03 1.097562272199e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 939524096 MDV= 864442242 LenX= 864442242 LenY= 864417465 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 -18.825854 -18.825627 -18.792361 -18.786377 -18.772850 -10.052636 -10.010346 -9.999143 -9.981554 -9.945104 -9.935787 -9.935072 -9.928636 -9.926930 -1.035186 -1.005863 -0.965632 -0.965037 -0.954224 -0.800289 -0.715007 -0.705625 -0.649898 -0.635667 -0.604668 -0.572077 -0.525337 -0.518676 -0.486265 -0.451358 -0.443877 -0.430262 -0.419208 -0.415157 -0.403841 -0.400305 -0.390036 -0.379040 -0.368555 -0.358899 -0.352122 -0.343495 -0.334439 -0.314787 -0.296194 -0.289723 -0.267477 -0.260038 -0.235751 -0.214148 -0.207567 -0.121665 -0.065486 -0.052342 -0.005116 0.003159 0.030834 0.040520 0.074732 0.095118 0.114669 0.124416 0.135953 0.144170 0.151581 0.160490 0.176187 0.179305 0.189575 0.205113 0.218109 0.221818 0.234218 0.242716 0.247943 0.261164 0.269045 0.271893 0.283054 0.304214 0.312490 0.322286 0.333902 0.339526 0.353003 0.357336 0.372547 0.378347 0.388313 0.405370 0.410092 0.417619 0.429514 0.436953 0.446837 0.456873 0.485571 0.493274 0.501164 0.522507 0.552817 0.588565 0.595041 0.606487 0.616449 0.640947 0.670597 0.674985 0.694192 0.707883 0.730423 0.745307 0.761729 0.776793 0.796871 0.821948 0.833621 0.843442 0.862009 0.890200 0.895992 0.929236 0.936962 0.953569 0.986751 0.992893 1.017124 1.052694 1.060735 1.080440 1.105763 1.109239 1.172410 1.184763 1.197319 1.329491 1.409517 1.556705 1.639018 1.686123 1.702779 1.736119 22.225033 22.447573 22.498468 22.513537 22.545822 22.584589 22.647005 22.691571 22.758626 41.427128 41.488017 41.507345 41.530921 41.549796 29.116673 29.115938 29.117193 29.117016 29.116934 15.955936 15.955163 15.956244 15.955941 15.958543 15.953689 15.954262 15.954481 15.953058 2.508018 2.558046 2.643005 2.586446 2.855818 1.597131 1.785556 1.703524 1.851823 1.691872 1.651273 1.671195 1.955690 1.534496 1.588702 1.546059 1.609726 2.368251 1.616273 1.272656 1.821181 1.446042 1.337191 1.586208 1.939381 1.727582 2.037388 1.898407 1.970612 1.766855 1.747151 2.386287 2.398189 1.908425 1.693199 2.452851 1.989343 2.095345 1.955671 1.687603 2.065266 1.586824 1.616948 1.972635 1.715180 1.872831 1.582708 2.105471 1.697236 1.822841 1.682169 1.809174 1.624310 1.103113 2.051873 1.520519 1.227587 1.371348 1.973636 1.635153 2.149947 1.551888 1.611441 1.592820 1.721560 2.190951 1.434471 1.613183 1.315899 1.572233 1.820417 1.662646 2.052957 2.377461 1.754672 2.211420 2.242123 1.907331 2.169100 1.714126 1.999371 1.907838 2.167454 1.872982 3.142294 2.005342 2.733574 2.888127 2.433655 2.439338 2.302285 2.929865 2.621179 2.371673 2.597738 2.593384 2.404861 2.566041 2.603592 2.757190 2.582701 2.511266 3.096077 2.636826 2.734192 2.649789 3.040007 2.912562 2.874511 2.716730 2.757808 2.782053 2.989079 2.572796 2.718999 2.900499 2.704125 2.979236 2.901106 2.651122 2.718453 2.744204 2.955287 4.727659 5.136050 5.191988 5.074216 5.393642 57.413142 57.409496 57.399372 57.391372 57.404241 57.402210 57.389672 57.399220 57.382440 105.856008 105.845965 105.843823 105.842717 105.841748 7.197658408266D+02 PT1887.700S 2017-09-11T20:20:12.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O O C C C C C C C C C H H H H H H H H -0.268320 -0.382506 -0.151609 -0.350377 -0.199944 0.428837 0.228404 -0.446134 0.191013 -0.400360 -0.395702 -0.062696 -0.530656 0.113343 0.290190 0.272374 0.229311 0.226139 0.223650 0.237400 0.362491 0.385151 0.00000 -10.05264 -10.01035 -9.99914 -9.98155 -9.94510 -9.93579 -9.93507 -9.92864 -9.92693 -1.03519 -1.00586 -0.96563 -0.96504 -0.95422 -0.80029 -0.71501 -0.70562 -0.64990 -0.63567 -0.60467 -0.57208 -0.52534 -0.51868 -0.48626 -0.45136 -0.44388 -0.43026 -0.41921 -0.41516 -0.40384 -0.40031 -0.39004 -0.37904 -0.36855 -0.35890 -0.35212 -0.34349 -0.33444 -0.31479 -0.29619 -0.28972 -0.26748 -0.26004 -0.23575 -0.21415 -0.20757 -0.12166 -0.06549 -0.05234 -0.00512 0.00316 0.03083 0.04052 0.07473 0.09512 0.11467 0.12442 0.13595 0.14417 0.15158 0.16049 0.17619 0.17931 0.18957 0.20511 0.21811 0.22182 0.23422 0.24272 0.24794 0.26116 0.26905 0.27189 0.28305 0.30421 0.31249 0.32229 0.33390 0.33953 0.35300 0.35734 0.37255 0.37835 0.38831 0.40537 0.41009 0.41762 0.42951 0.43695 0.44684 0.45687 0.48557 0.49327 0.50116 0.52251 0.55282 0.58857 0.59504 0.60649 0.61645 0.64095 0.67060 0.67498 0.69419 0.70788 0.73042 0.74531 0.76173 0.77679 0.79687 0.82195 0.83362 0.84344 0.86201 0.89020 0.89599 0.92924 0.93696 0.95357 0.98675 0.99289 1.01712 1.05269 1.06073 1.08044 1.10576 1.10924 1.17241 1.18476 1.19732 1.32949 1.40952 1.55671 1.63902 1.68612 1.70278 1.73612 22.22503 22.44757 22.49847 22.51354 22.54582 22.58459 22.64700 22.69157 22.75863 41.42713 41.48802 41.50735 41.53092 41.54980 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 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 -18.82585 -18.82563 -18.79236 -18.78638 -18.77285 -10.05264 -10.01035 -9.99914 -9.98155 -9.94510 -9.93579 -9.93507 -9.92864 -9.92693 -1.03519 -1.00586 -0.96563 -0.96504 -0.95422 -0.80029 -0.71501 -0.70562 -0.64990 -0.63567 -0.60467 -0.57208 -0.52534 -0.51868 -0.48626 -0.45136 -0.44388 -0.43026 -0.41921 -0.41516 -0.40384 -0.40031 -0.39004 -0.37904 -0.36855 -0.35890 -0.35212 -0.34349 -0.33444 -0.31479 -0.29619 -0.28972 -0.26748 -0.26004 -0.23575 -0.21415 -0.20757 -0.12166 -0.06549 -0.05234 -0.00512 0.00316 0.03083 0.04052 0.07473 0.09512 0.11467 0.12442 0.13595 0.14417 0.15158 0.16049 0.17619 0.17931 0.18957 0.20511 0.21811 0.22182 0.23422 0.24272 0.24794 0.26116 0.26905 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0.95771 0.37339 0.27236 0.34298 1.13239 0.85934 0.95902 0.88669 1.08342 1.17078 1.18516 0.30104 0.37638 0.42043 1.13256 0.85912 0.97848 0.86527 1.20376 1.08758 1.07530 0.42230 0.24244 0.35973 1.17433 0.81393 0.75246 0.44317 0.89126 0.91690 0.81113 -0.11016 -0.28017 0.22617 1.17439 0.81398 0.76669 0.31991 0.91818 0.80057 0.83167 -0.05720 -0.00800 0.20477 1.17437 0.81390 0.75203 0.60325 0.91373 0.95108 0.75146 0.09984 0.15746 0.21627 1.17445 0.81394 0.77513 0.32884 0.75439 0.95345 0.81951 -0.00159 -0.00510 0.19672 1.17439 0.81403 0.75456 0.55815 0.92117 0.94122 0.74552 0.10117 0.14489 0.20774 1.17432 0.81411 0.74409 0.55156 0.92701 0.90310 0.80808 0.08530 0.08528 0.26408 1.17459 0.81379 0.79133 0.38954 0.92367 0.84901 0.70597 0.06267 0.08585 0.17431 1.17437 0.81432 0.74908 0.69191 0.79986 0.94849 0.87891 0.11639 0.18724 0.15861 1.17468 0.81379 0.80863 0.29693 0.78832 0.89389 0.74454 0.13260 0.12299 0.12731 0.50641 0.20416 0.50892 0.21214 0.51188 0.26310 0.50964 0.22983 0.51238 0.27076 0.51368 0.25014 0.48008 0.15083 0.47144 0.14319 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 O O O O O C C C C C C C C C H H H H H H H H -0.285620 -0.431831 -0.182305 -0.374656 -0.226534 0.360967 0.235050 -0.433399 0.190249 -0.362833 -0.356929 0.029252 -0.519161 0.096335 0.289421 0.278941 0.225022 0.260535 0.216865 0.236183 0.369085 0.385364 0.00000 -1.69312430e+00 -1.89467455e-01 -9.54805843e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3035 -0.4816 -0.2427 4.3371 -67.5478 -76.0086 -83.1547 14.7638 8.9327 1.6266 8.0226 -0.4382 -7.5843 14.7638 8.9327 1.6266 -39.2895 -23.1512 24.9178 -48.7241 30.0895 14.1011 -2.0777 -1.8534 8.8947 15.6265 -2541.2526 -934.7278 -160.1056 368.9618 78.3554 86.0540 -14.5890 -30.4427 -31.2096 -552.6888 -528.9500 -196.5308 28.2703 37.7368 28.4447 0 -722.9798103 5.18E-9 4.588E-5 5.9645829,-0.3258108,-5.6387721,10.9765367,6.6412321,1.2093478 C01 [X(C9H8O5)] -1.6931243 -0.1894675 -0.0954806 @ -0.000090363 -0.000035255 -0.000097668 -0.000048144 0.000039119 -0.000024628 -0.000024339 0.000051801 -0.000003028 -0.000048465 0.000011061 -0.000035386 -0.000027660 0.000058269 -0.000035299 -0.000000452 0.000113679 0.000029569 -0.000018074 0.000078836 0.000047248 0.000013157 -0.000045454 -0.000033460 0.000055368 -0.000020646 0.000016510 -0.000034437 -0.000049883 0.000001915 0.000027812 -0.000013016 -0.000005909 0.000049488 -0.000121782 -0.000036060 0.000148976 -0.000017049 0.000110739 0.000051043 -0.000018607 0.000093045 0.000008935 0.000008237 -0.000008193 0.000013725 0.000008162 0.000000937 -0.000008008 0.000003078 0.000002583 -0.000026637 -0.000015470 -0.000019640 -0.000012584 0.000000717 -0.000016111 -0.000026532 -0.000014437 0.000001148 -0.000000007 -0.000022913 0.000006562 -0.000002805 0.000001551 0.000005125 188.09329999999994 AuxInfo=1/0/N:13,10,11,8,6,9,7,12,14,2,3,4,5,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,13.1/rA:22OOO1OO1C3C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;;;s1;s6s7;s2s7;s6;s9s10;s3s6;s1;s4s5s12;s8;s10;s11;s13;s13;s13;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000164915 EM64L-G09RevD.01 11-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H8O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.09329999999994 0 1 AuxInfo=1/0/N:13,10,11,8,6,9,7,12,14,2,3,4,5,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,13.1/rA:22OOO1OO1C3C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;;;s1;s6s7;s2s7;s6;s9s10;s3s6;s1;s4s5s12;s8;s10;s11;s13;s13;s13;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25695.inp" -scrdir="/scratch/" chk=000164915-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 000164915 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 16 12 12 12 12 12 12 12 12 12 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 12.0000000 12.0000000 12.0000000 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 0 0 0 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 (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| 0.000120 0.000049 0.021393 0.005310 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.094577e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 846.4156144626 156 368 156 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 22 22 22 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 0 188.09329999999994 AuxInfo=1/0/N:13,10,11,8,6,9,7,12,14,2,3,4,5,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,13.1/rA:22OOO1OO1C3C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;;;s1;s6s7;s2s7;s6;s9s10;s3s6;s1;s4s5s12;s8;s10;s11;s13;s13;s13;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.875976 0.000000 6.091259 6.472890 0.000000 6.252154 7.685949 2.805625 0.000000 4.899893 6.728871 3.464704 2.324130 0.000000 3.712087 4.234749 2.422169 3.652576 3.130244 0.000000 1.400029 2.424680 4.888124 5.524974 4.384432 2.466571 0.000000 2.391136 3.707578 3.714717 4.146195 3.061744 1.422053 1.408581 0.000000 2.500901 1.400108 5.096143 6.334467 5.445635 2.835584 1.428609 2.442713 0.000000 4.243958 3.738500 2.846334 4.807477 4.501422 1.423758 2.847308 2.454456 2.448797 0.000000 3.775548 2.464204 4.246955 6.027275 5.480350 2.447163 2.466658 2.819339 1.418495 1.401136 0.000000 4.944851 5.715462 1.264851 2.417747 2.490780 1.482417 3.842711 2.555885 4.316497 2.485155 3.779713 0.000000 1.480513 2.929586 7.230700 7.564389 5.971596 4.843039 2.474986 3.610582 3.100388 5.176761 4.462255 6.127345 0.000000 5.176840 6.625080 2.412043 1.388437 1.251974 2.599468 4.410191 3.001924 5.265287 3.889685 5.046252 1.543334 6.394167 0.000000 2.556227 4.564897 4.082707 3.784218 2.395079 2.199874 2.142568 1.093003 3.419792 3.456928 3.911834 2.822949 3.792531 2.660834 0.000000 5.337071 4.638792 2.494466 4.933649 4.976939 2.172343 3.941212 3.439175 3.447972 1.094106 2.179806 2.657905 6.252191 4.194265 4.357000 0.000000 4.671872 2.707068 4.906362 6.939322 6.514212 3.444363 3.457621 3.917471 2.178400 2.170553 1.098183 4.654704 5.178795 6.019469 5.009867 2.519354 0.000000 2.140753 2.280542 7.641203 8.250615 6.810252 5.233470 2.825145 4.160744 2.937228 5.281646 4.311173 6.628545 1.101430 7.097841 4.561811 6.320450 4.827103 0.000000 2.133102 3.365461 7.104863 7.559609 5.751289 4.822690 2.760045 3.686392 3.362891 5.173884 4.562031 6.035740 1.106650 6.288643 3.844056 6.202083 5.279602 1.811108 0.000000 2.054044 3.880236 8.027980 8.038338 6.401978 5.669025 3.336824 4.333894 4.108896 6.141556 5.488499 6.862762 1.100093 6.932170 4.284975 7.229455 6.225128 1.811357 1.805847 0.000000 3.856254 0.989936 6.744516 8.233723 7.421918 4.694700 3.263829 4.421445 1.982293 3.910940 2.518962 6.144580 3.869598 7.210934 5.366016 4.642085 2.334418 3.119723 4.225289 4.813223 0.000000 6.661862 8.371566 3.738198 0.997096 2.411521 4.451358 6.102094 4.733165 7.048043 5.693295 6.865884 3.291944 7.943730 1.961999 4.166915 5.881715 7.819836 8.718092 7.920175 8.308786 8.985744 0.000000 C9H8O5 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 0 188.09329999999994 AuxInfo=1/0/N:13,10,11,8,6,9,7,12,14,2,3,4,5,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,13.1/rA:22OOO1OO1C3C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;;;s1;s6s7;s2s7;s6;s9s10;s3s6;s1;s4s5s12;s8;s10;s11;s13;s13;s13;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.2799304 0.3950803 0.3129761 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 26424 LenC2= 4591 LenP2D= 15854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 4.74D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -722.693159535144 -722.770953583078 -0.077794047935 -722.853484414738 -0.082530831660 -722.280522095305 0.572962319433 -722.927739140523 -0.647217045218 -722.970871420193 -0.043132279670 -722.979333568935 -0.008462148742 -722.979661748607 -0.000328179672 -722.979813342011 -0.000151593404 -722.979823374093 -0.000010032081 -722.979825402024 -0.000002027931 -722.979854003120 -0.000028601095 -722.979854214219 -0.000000211099 -722.979854160965 0.000000053254 -722.979854249059 -0.000000088094 -722.979854263836 -0.000000014777 -722.979854264071 -0.000000000235 -722.979854264183 -0.000000000112 -722.979854264193 -0.000000000009 -722.979854264186 0.000000000007 -722.979854264 20 7.197655943207e+02 -3.386723166848e+03 1.097562103800e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016979. IVT= 93730 IEndB= 93730 NGot= 939524096 MDV= 864441986 LenX= 864441986 LenY= 864417209 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= 12246 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76929937. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.76D-15 1.45D-09 XBig12= 6.41D+02 1.52D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.76D-15 1.45D-09 XBig12= 2.52D+02 2.53D+00. 66 vectors produced by pass 2 Test12= 7.76D-15 1.45D-09 XBig12= 8.57D-01 1.10D-01. 66 vectors produced by pass 3 Test12= 7.76D-15 1.45D-09 XBig12= 5.83D-04 2.30D-03. 54 vectors produced by pass 4 Test12= 7.76D-15 1.45D-09 XBig12= 1.16D-07 3.86D-05. 12 vectors produced by pass 5 Test12= 7.76D-15 1.45D-09 XBig12= 1.41D-11 4.56D-07. 3 vectors produced by pass 6 Test12= 7.76D-15 1.45D-09 XBig12= 2.72D-15 5.25D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 333 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.930 3.380 126.054 -0.627 0.861 57.539 390.674 32.732 264.858 4.997 0.462 98.398 (Enter /mnt/data/applications/G09/g09/l716.exe) PT852.600S 2017-09-11T20:23:55.000+02:00 -18.82586 -18.82563 -18.79237 -18.78638 -18.77285 -10.05264 -10.01035 -9.99915 -9.98156 -9.94511 -9.93579 -9.93507 -9.92864 -9.92693 -1.03519 -1.00587 -0.96563 -0.96504 -0.95422 -0.80030 -0.71501 -0.70563 -0.64990 -0.63567 -0.60467 -0.57208 -0.52534 -0.51868 -0.48627 -0.45136 -0.44388 -0.43026 -0.41921 -0.41516 -0.40384 -0.40031 -0.39004 -0.37904 -0.36855 -0.35890 -0.35212 -0.34350 -0.33444 -0.31479 -0.29620 -0.28972 -0.26748 -0.26004 -0.23575 -0.21415 -0.20757 -0.12166 -0.06549 -0.05234 -0.00512 0.00315 0.03083 0.04051 0.07473 0.09512 0.11467 0.12441 0.13595 0.14417 0.15158 0.16048 0.17617 0.17931 0.18957 0.20510 0.21811 0.22182 0.23422 0.24272 0.24794 0.26117 0.26905 0.27189 0.28305 0.30421 0.31249 0.32228 0.33390 0.33952 0.35298 0.35732 0.37251 0.37835 0.38830 0.40534 0.41008 0.41756 0.42949 0.43693 0.44681 0.45686 0.48555 0.49324 0.50116 0.52249 0.55279 0.58856 0.59503 0.60646 0.61643 0.64093 0.67060 0.67497 0.69416 0.70787 0.73040 0.74530 0.76173 0.77678 0.79687 0.82194 0.83363 0.84344 0.86202 0.89020 0.89599 0.92925 0.93697 0.95356 0.98677 0.99289 1.01713 1.05271 1.06074 1.08045 1.10576 1.10925 1.17244 1.18476 1.19733 1.32950 1.40950 1.55669 1.63902 1.68613 1.70275 1.73611 22.22503 22.44757 22.49847 22.51353 22.54582 22.58458 22.64700 22.69157 22.75862 41.42712 41.48801 41.50735 41.53092 41.54979 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 O O O O O C C C C C C C C C H H H H H H H H -0.285606 -0.431808 -0.182302 -0.374652 -0.226516 0.360864 0.234994 -0.433258 0.190182 -0.362820 -0.356881 0.029299 -0.519210 0.096289 0.289374 0.278929 0.225021 0.260554 0.216896 0.236187 0.369094 0.385370 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O O C C C C C C C C C -0.285606 -0.062714 -0.182302 0.010719 -0.226516 0.360864 0.234994 -0.143884 0.190182 -0.083890 -0.131860 0.029299 0.194427 0.096289 0.00000 -1.67962572e+00 2.99034002e-01 3.40467151e-02 1.82929834e+02 3.37995891e+00 1.26054438e+02 -6.27213103e-01 8.60636335e-01 5.75392948e+01 -5.8995 0.0002 0.0003 0.0009 4.1669 9.7982 33.8260 37.9683 61.5080 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 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