Gaussian 09 GINC-KIMIK2078 CBGUSER 000295568 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 171.06886099999997 0 1 AuxInfo=1/0/N:10,11,12,8,9,6,7,5,4,2,3,1/E:(2,3)(4,5)(6,7)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:25POOC3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:s1;s1;s1;;s4;s4;s5s6;s5s7;s5;s2;s3;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29582.inp" -scrdir="/scratch/" chk=000295568.chk nprocshared=4 mem=3GB #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 000295568 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 31 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 3 4 4 5 5 5 6 6 7 7 8 9 10 10 10 11 11 11 12 12 12 2 3 4 11 12 6 7 8 9 10 8 13 9 14 15 16 17 18 19 20 21 22 23 24 25 1.6916 1.7187 1.8719 1.4421 1.4418 1.3952 1.3957 1.404 1.4049 1.4944 1.3987 1.0924 1.3976 1.0951 1.0873 1.0873 1.0989 1.0976 1.1003 1.0989 1.0963 1.0961 1.0969 1.0961 1.1001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 3 1 1 1 1 6 8 8 9 4 4 8 4 4 9 5 5 6 5 5 7 5 5 5 17 17 18 2 2 2 20 20 21 3 3 3 23 23 24 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 3 4 4 11 12 6 7 7 9 10 10 8 13 13 9 14 14 6 15 15 7 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 101.9906 105.4512 97.0304 118.0736 112.8688 118.6541 120.4707 120.8307 119.592 120.539 119.8673 119.5695 121.8224 118.6076 119.6207 121.1603 119.2181 120.209 120.0536 119.7371 120.1777 119.9756 119.8466 111.7498 112.795 110.7799 107.0144 107.1359 107.0613 102.4412 111.6211 111.0297 110.1004 110.1051 111.2168 111.7654 111.5701 102.4318 111.4444 109.605 109.6418 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 3 4 2 4 2 2 3 3 1 1 1 1 1 1 1 1 7 7 1 1 6 6 9 9 10 10 8 8 10 10 8 8 8 9 9 9 4 4 13 13 4 4 14 14 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 2 2 3 3 4 4 4 4 11 11 11 12 12 12 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 12 12 6 7 6 7 20 21 22 23 24 25 8 13 8 13 9 14 9 14 6 15 6 15 7 16 7 16 17 18 19 17 18 19 5 15 5 15 5 16 5 16 -54.4366 46.43 -81.0244 171.4811 62.8688 -119.5364 167.421 -14.9841 174.5822 56.8068 -67.905 61.007 -64.5244 178.264 177.7653 -2.4771 0.1794 179.9371 -177.6094 2.7324 -0.0674 -179.7256 0.1086 179.9235 -179.4178 0.3971 0.0042 -179.936 179.5338 -0.4064 -133.496 -12.8725 107.1186 46.9789 167.6024 -72.4065 -0.1994 179.9851 -179.9648 0.2197 -0.025 179.9153 179.6398 -0.4199 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 25941 LenC2= 4882 LenP2D= 16270. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 8.16D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00365 0.00387 0.01003 0.01512 0.01596 0.01757 0.02049 0.02072 0.02082 0.02107 0.02132 0.02177 0.02208 0.02448 0.07152 0.07265 0.09947 0.10092 0.10562 0.10611 0.11895 0.14572 0.15856 0.15949 0.15999 0.16000 0.16000 0.16001 0.16004 0.16005 0.16018 0.16045 0.16266 0.16993 0.17509 0.20051 0.21892 0.22236 0.22956 0.23878 0.24313 0.24989 0.25282 0.27764 0.30465 0.32758 0.33190 0.33681 0.33755 0.33827 0.33954 0.34009 0.34069 0.34108 0.34153 0.34483 0.34557 0.34793 0.35128 0.35471 0.39586 0.41580 0.41907 0.42803 0.45185 0.45984 0.46438 0.50073 RFO step: Lambda=-5.42052391D-08. 1 2 3 0.00202604 0.00000340 0.00000000 0.00000301 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 3.35481 3.38086 3.56316 2.79108 2.78091 2.67802 2.67511 2.68108 2.68376 2.86995 2.66955 2.07375 2.66702 2.06770 2.07256 2.07383 2.08849 2.08557 2.09228 2.08159 2.08973 2.09124 2.09107 2.09341 2.08238 1.80037 1.76698 1.63688 2.10533 2.03202 2.05409 2.14741 2.08113 2.06142 2.11354 2.10813 2.09987 2.09759 2.08566 2.09584 2.07646 2.11080 2.11144 2.08594 2.08581 2.11663 2.08269 2.08386 1.94487 1.94777 1.93749 1.88564 1.86856 1.87604 1.83976 1.93358 1.94307 1.92079 1.91957 1.90639 1.94081 1.95067 1.84516 1.90505 1.91083 1.91026 -0.90852 0.77811 -1.47932 3.01527 1.17236 -2.00539 2.99137 -0.18638 -3.13687 1.06907 -1.05607 1.24815 -0.88568 -2.96267 3.11544 -0.03802 0.00858 3.13831 -3.11145 0.04431 -0.00654 -3.13397 0.00721 -3.13634 -3.11975 0.01989 -0.00518 3.13619 3.12182 -0.01999 -2.37294 -0.26322 1.82921 0.78368 2.89340 -1.29736 -0.00906 3.13449 -3.13886 0.00468 0.00496 -3.13641 3.13210 -0.00927 0.00000 0.00003 -0.00003 0.00002 0.00000 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00000 0.00002 -0.00007 -0.00005 -0.00003 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00046 0.00036 0.00001 -0.00016 -0.00029 0.00000 -0.00011 -0.00001 -0.00007 -0.00001 -0.00007 -0.00001 -0.00005 0.00002 -0.00003 -0.00002 -0.00006 -0.00003 -0.00002 -0.00002 -0.00002 -0.00005 -0.00001 -0.00001 0.00003 0.00019 -0.00021 -0.00008 0.00004 0.00009 -0.00037 0.00033 0.00006 0.00004 -0.00006 0.00002 -0.00004 0.00002 0.00001 -0.00002 -0.00010 0.00012 -0.00003 0.00003 0.00000 -0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00006 0.00005 0.00004 -0.00003 -0.00003 0.00008 -0.00006 -0.00003 0.00006 -0.00001 0.00011 0.00017 0.00003 -0.00009 -0.00011 -0.00012 0.00100 0.00090 -0.00232 -0.00210 -0.00030 0.00025 -0.00015 0.00040 -0.00252 -0.00251 -0.00251 0.00278 0.00269 0.00273 0.00073 0.00055 0.00019 0.00001 -0.00079 -0.00077 -0.00023 -0.00022 -0.00011 0.00000 0.00002 0.00013 0.00006 0.00000 -0.00007 -0.00013 -0.00299 -0.00292 -0.00300 -0.00286 -0.00279 -0.00287 -0.00002 -0.00013 0.00016 0.00005 0.00011 0.00017 0.00009 0.00015 -0.00004 0.00000 0.00001 0.00006 0.00007 0.00005 -0.00001 0.00003 0.00002 0.00000 0.00002 0.00000 0.00007 -0.00001 0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00009 -0.00007 0.00009 -0.00011 0.00000 0.00006 -0.00005 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00006 -0.00006 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00001 0.00001 0.00000 -0.00006 0.00004 0.00000 -0.00006 0.00001 -0.00004 0.00004 -0.00006 -0.00002 0.00011 0.00000 -0.00003 -0.00001 0.00008 0.00013 -0.00025 -0.00018 0.00029 0.00034 0.00021 0.00026 -0.00158 -0.00162 -0.00164 0.00046 0.00051 0.00046 -0.00032 0.00003 -0.00037 -0.00002 0.00029 0.00012 0.00035 0.00017 0.00005 -0.00007 0.00010 -0.00002 -0.00007 -0.00002 -0.00012 -0.00007 -0.00211 -0.00206 -0.00212 -0.00206 -0.00201 -0.00207 0.00017 0.00029 -0.00018 -0.00006 -0.00013 -0.00018 0.00005 0.00000 -0.00050 0.00035 0.00002 -0.00010 -0.00022 0.00005 -0.00012 0.00002 -0.00005 -0.00001 -0.00004 -0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00006 0.00000 0.00001 -0.00001 -0.00002 -0.00003 0.00001 0.00000 0.00005 0.00010 -0.00029 0.00000 -0.00007 0.00009 -0.00031 0.00029 0.00004 0.00004 -0.00007 0.00003 -0.00002 0.00003 0.00000 -0.00001 -0.00005 0.00006 -0.00003 0.00000 0.00003 -0.00001 -0.00001 0.00002 0.00005 0.00002 -0.00007 0.00006 0.00004 -0.00009 0.00001 0.00007 -0.00012 -0.00002 0.00001 0.00003 0.00005 0.00015 0.00014 -0.00008 -0.00014 -0.00013 0.00108 0.00103 -0.00256 -0.00228 -0.00001 0.00060 0.00006 0.00067 -0.00410 -0.00413 -0.00414 0.00324 0.00320 0.00319 0.00041 0.00058 -0.00018 0.00000 -0.00049 -0.00065 0.00011 -0.00005 -0.00005 -0.00006 0.00013 0.00012 -0.00001 -0.00002 -0.00019 -0.00020 -0.00509 -0.00498 -0.00513 -0.00491 -0.00480 -0.00494 0.00015 0.00016 -0.00002 -0.00001 -0.00002 -0.00001 0.00014 0.00015 3.35431 3.38121 3.56318 2.79098 2.78069 2.67807 2.67499 2.68109 2.68371 2.86994 2.66950 2.07375 2.66704 2.06771 2.07255 2.07381 2.08843 2.08557 2.09229 2.08158 2.08971 2.09121 2.09108 2.09341 2.08243 1.80047 1.76669 1.63688 2.10526 2.03211 2.05378 2.14770 2.08117 2.06146 2.11347 2.10816 2.09985 2.09762 2.08566 2.09583 2.07641 2.11086 2.11140 2.08594 2.08584 2.11662 2.08269 2.08388 1.94492 1.94778 1.93742 1.88570 1.86860 1.87595 1.83977 1.93365 1.94295 1.92078 1.91958 1.90642 1.94087 1.95082 1.84530 1.90496 1.91070 1.91013 -0.90745 0.77914 -1.48188 3.01299 1.17235 -2.00479 2.99143 -0.18571 -3.14098 1.06494 -1.06021 1.25139 -0.88248 -2.95948 3.11585 -0.03744 0.00840 3.13830 -3.11194 0.04366 -0.00643 -3.13402 0.00716 -3.13640 -3.11962 0.02001 -0.00519 3.13617 3.12163 -0.02019 -2.37803 -0.26819 1.82408 0.77877 2.88861 -1.30230 -0.00891 3.13465 -3.13889 0.00467 0.00494 -3.13642 3.13225 -0.00912 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000013 0.008074 0.002026 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.538328e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 3 4 4 5 5 5 6 6 7 7 8 9 10 10 10 11 11 11 12 12 12 2 3 4 11 12 6 7 8 9 10 8 13 9 14 15 16 17 18 19 20 21 22 23 24 25 1.7753 1.7891 1.8855 1.477 1.4716 1.4171 1.4156 1.4188 1.4202 1.5187 1.4127 1.0974 1.4113 1.0942 1.0968 1.0974 1.1052 1.1036 1.1072 1.1015 1.1058 1.1066 1.1065 1.1078 1.1019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 3 1 1 1 1 6 8 8 9 4 4 8 4 4 9 5 5 6 5 5 7 5 5 5 17 17 18 2 2 2 20 20 21 3 3 3 23 23 24 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 3 4 2 4 2 2 3 3 1 1 1 1 1 1 1 1 7 7 1 1 6 6 9 9 10 10 8 8 10 10 8 8 8 9 9 9 4 4 13 13 4 4 14 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 2 2 3 3 4 4 4 4 11 11 11 12 12 12 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 8 8 8 8 9 9 9 11 11 12 12 6 7 6 7 20 21 22 23 24 25 8 13 8 13 9 14 9 14 6 15 6 15 7 16 7 16 17 18 19 17 18 19 5 15 5 15 5 16 5 -52.0546 44.5826 -84.7586 172.7625 67.1711 -114.9003 171.3926 -10.6788 -179.7296 61.2531 -60.5081 71.5137 -50.7456 -169.7483 178.5016 -2.1784 0.4916 179.8116 -178.2728 2.5388 -0.3748 -179.5632 0.413 -179.6989 -178.7485 1.1397 -0.2968 179.6906 178.8673 -1.1453 -135.9594 -15.0812 104.8058 44.9016 165.7798 -74.3333 -0.5189 179.5929 -179.8436 0.2682 0.2842 -179.7032 179.4564 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171.06886099999997 AuxInfo=1/0/N:10,11,12,8,9,6,7,5,4,2,3,1/E:(2,3)(4,5)(6,7)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:25POOC3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:s1;s1;s1;;s4;s4;s5s6;s5s7;s5;s2;s3;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.691638 0.000000 1.718657 2.650176 0.000000 1.871854 2.837727 2.691680 0.000000 4.664668 5.389189 5.186589 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0.32565 -0.36846 -0.38283 0.09909 -0.56276 -1.33070 0.63253 1.11154 0.86632 -0.65052 -0.05618 -0.03267 -0.12381 0.05503 0.02546 0.26805 -0.23658 0.08062 -0.06234 -0.15246 -0.02995 -0.01878 -0.10703 -0.07580 0.03608 -0.00653 -0.00676 -0.00102 -0.01357 0.00084 0.03692 0.03636 -0.00791 1 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74260 1.22673 0.96112 1.02056 1.07421 0.69400 1.82861 1.82300 1.83236 0.16620 0.16901 0.16566 0.54345 0.44930 0.58026 0.18376 0.17203 0.39669 1.13240 0.85937 0.93921 0.94421 1.25110 1.07034 1.10238 0.51822 0.33326 0.38250 1.13236 0.85945 0.93360 0.95385 1.02518 1.24527 1.15715 0.29284 0.49694 0.45842 1.17434 0.81400 0.73565 0.61570 0.90918 0.85001 0.86841 0.06198 0.16915 0.09869 1.17440 0.81402 0.76169 0.36407 0.91049 0.82452 0.85231 -0.13154 0.01491 -0.05061 1.17437 0.81403 0.75386 0.52072 0.92041 0.83555 0.86962 -0.01775 0.19538 0.21651 1.17438 0.81401 0.75459 0.53147 0.93600 0.83410 0.85122 -0.01132 0.20047 0.14435 1.17437 0.81402 0.75321 0.52927 0.92529 0.83968 0.86096 0.14660 0.20818 0.16820 1.17436 0.81400 0.75141 0.53955 0.92282 0.83754 0.86846 0.04640 0.20139 0.21173 1.17416 0.81430 0.72462 0.72316 0.88518 0.93307 0.93206 0.14948 0.24519 0.23836 1.17432 0.81439 0.74837 0.66095 0.96136 0.90045 0.78847 0.19184 0.17747 0.09822 1.17433 0.81439 0.75023 0.65212 0.71670 0.95211 0.97773 0.06470 0.18862 0.21967 0.51731 0.23096 0.51146 0.20363 0.52020 0.23802 0.51999 0.24055 0.51121 0.25932 0.51360 0.25986 0.50950 0.25395 0.51495 0.25228 0.51504 0.25056 0.51547 0.25236 0.51641 0.25734 0.51616 0.25789 0.51444 0.25313 -1.2400 -0.0922 1.5278 1.9698 -68.3649 -77.0834 -80.2849 -3.5204 4.2376 -0.9666 6.8795 -1.8390 -5.0405 -3.5204 4.2376 -0.9666 -35.3463 -2.7875 42.5611 -7.8220 -18.4010 28.6629 -20.5416 -1.4994 18.7380 13.1026 -2655.3868 -575.3761 -388.3787 -96.2637 77.3536 -22.8180 69.8663 43.3122 48.7842 -553.6789 -551.2287 -158.0149 21.2619 27.8711 -19.2510 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171.06886099999997 AuxInfo=1/0/N:10,11,12,8,9,6,7,5,4,2,3,1/E:(2,3)(4,5)(6,7)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:25POOC3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:s1;s1;s1;;s4;s4;s5s6;s5s7;s5;s2;s3;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.775291 0.000000 1.789074 2.792484 0.000000 1.885544 2.830534 2.683576 0.000000 4.742011 5.382721 5.228379 2.858194 0.000000 2.836726 3.356186 4.034683 1.417147 2.464065 0.000000 2.910269 3.898781 2.852141 1.415608 2.467753 2.443787 0.000000 4.169395 4.646718 5.118085 2.454554 1.418765 1.412664 2.821706 0.000000 4.216374 5.049142 4.249036 2.449220 1.420185 2.815319 1.411327 2.434867 0.000000 6.260225 6.843796 6.683394 4.376789 1.518714 3.859270 3.858795 2.558347 2.555657 0.000000 2.829258 1.476978 3.246638 3.173308 5.206719 3.676806 3.886856 4.678890 4.843813 6.552738 0.000000 2.776654 3.524191 1.471595 4.097923 6.691022 5.395819 4.290749 6.550165 5.675289 8.139790 4.098953 0.000000 2.935408 3.171616 4.468878 2.185479 3.451870 1.097384 3.441890 2.174072 3.912642 4.731316 3.736449 5.685911 0.000000 3.038733 4.109972 2.315523 2.168347 3.461598 3.430889 1.094179 3.915801 2.185631 4.740049 4.078928 3.622775 4.340869 0.000000 5.009192 5.319673 6.121206 3.444139 2.179205 2.173644 3.918426 1.096751 3.432029 2.765311 5.362916 7.527484 2.493239 5.012485 0.000000 5.081778 5.940483 4.794150 3.439521 2.179018 3.912727 2.171791 3.431182 1.097426 2.757221 5.620323 6.134490 5.010059 2.512636 4.342052 0.000000 6.763375 7.244408 6.956571 4.894341 2.180496 4.572219 4.159821 3.373709 2.790791 1.105179 6.750730 8.396051 5.499181 4.893092 3.665412 2.646426 0.000000 6.739472 7.150575 7.375327 4.896760 2.181392 4.086714 4.641411 2.680502 3.464268 1.103637 6.855491 8.843592 4.768783 5.607390 2.438470 3.809333 1.787416 0.000000 6.721579 7.527745 7.102793 4.874945 2.176719 4.429006 4.275984 3.193788 2.976417 1.107190 7.377207 8.519714 5.296083 5.078751 3.378996 3.000490 1.779123 1.782786 0.000000 3.722454 2.063855 4.229806 4.177532 6.064196 4.469987 4.956075 5.429302 5.833785 7.339027 1.101531 4.885805 4.337314 5.175355 5.966824 6.614876 7.520050 7.524503 8.224150 0.000000 3.094750 2.136252 2.858494 3.503079 5.530600 4.318762 3.875363 5.257958 4.900406 6.862012 1.105837 3.569765 4.571090 3.779727 6.065604 5.508414 6.933577 7.304547 7.649882 1.808760 0.000000 3.097735 2.143627 3.621147 2.750959 4.283040 3.018438 3.372142 3.793441 4.078292 5.553710 1.106634 4.743976 3.236280 3.792461 4.451104 4.881463 5.734495 5.810698 6.435541 1.808637 1.803761 0.000000 3.114653 3.284896 2.137237 4.593534 7.254989 5.788286 4.942513 7.003237 6.322552 8.720916 3.778371 1.106547 5.949910 4.365733 7.926776 6.834140 8.948736 9.350282 9.205919 4.363053 3.216814 4.624042 0.000000 2.951969 3.954250 2.145169 4.446865 7.107814 5.659842 4.778470 6.870585 6.164577 8.569740 4.825289 1.107787 5.843496 4.195732 7.804469 6.674201 8.937753 9.255580 8.854731 5.581024 4.473082 5.460971 1.804418 0.000000 3.690914 4.461816 2.063636 4.705989 7.041186 6.083839 4.576571 7.108149 5.872499 8.411960 4.800635 1.101948 6.513802 3.701393 8.140814 6.140973 8.559814 9.208583 8.744465 5.612488 4.083831 5.370507 1.803358 1.804006 0.000000 1.5945581 0.4444056 0.3973385 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= 153 153 153 153 153 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 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= 5253 NPrTT= 25941 LenC2= 4869 LenP2D= 16139. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 9.03D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 151 152 152 152 152 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -841.402208400903 -841.452538246860 -0.050329845957 -841.664694128751 -0.212155881891 -841.680601034747 -0.015906905996 -841.691374036624 -0.010773001878 -841.692277922391 -0.000903885767 -841.692360708581 -0.000082786190 -841.692365794693 -0.000005086112 -841.692367333786 -0.000001539093 -841.692349369352 0.000017964435 -841.692349445189 -0.000000075838 -841.692349442243 0.000000002947 -841.692349503988 -0.000000061746 -841.692349509399 -0.000000005411 -841.692349509502 -0.000000000103 -841.692349509508 -0.000000000006 -841.692349509517 -0.000000000008 -841.692349510 17 8.388875359867e+02 -3.580006238462e+03 1.099101429702e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 402653184 MDV= 331333509 LenX= 331333509 LenY= 331309352 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.87838928e-01 -3.62590832e-02 6.01075632e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 15 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013596243 -0.026961774 -0.046987069 0.006243566 0.015588409 -0.006946618 -0.010874159 -0.003825242 0.016589903 0.023533102 0.002367715 0.002918319 -0.007714509 0.001500136 0.001736498 -0.003332139 0.007623159 -0.009455827 0.000444191 -0.011159762 0.011923635 -0.001020761 0.001730410 -0.001987550 0.000561983 -0.001312030 0.000706157 -0.011628037 -0.000230184 0.002131256 0.006963809 0.022090362 0.005310297 0.007670922 -0.009705490 0.017995344 0.003824387 0.000926350 -0.001929595 0.002641090 0.002063134 -0.002027138 -0.004339969 0.003246099 -0.002568350 -0.002752929 -0.003275024 0.004735419 -0.000588588 -0.000668014 0.004431891 -0.001001755 0.003149889 -0.002829972 -0.002680959 -0.003990447 -0.000607326 -0.001912744 0.004616406 0.006769313 -0.000306697 -0.002868968 0.005306208 -0.006011791 0.000589921 0.003087790 0.004952299 0.003348496 -0.002493585 0.003311343 -0.002824506 -0.005860873 0.007614588 -0.002019043 0.000051875 0.046987069 0.009375678 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -841.705148044865 -841.705158802716 -0.000010757850 -841.705157406050 0.000001396666 -841.705159058230 -0.000001652181 -841.705159069031 -0.000000010800 -841.705159071953 -0.000000002922 -841.705159072211 -0.000000000258 -841.705159072215 -0.000000000004 -841.705159072225 -0.000000000010 -841.705159072 9 8.381105162452e+02 -3.551235524109e+03 1.085308751288e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 402653184 MDV= 331333509 LenX= 331333509 LenY= 331309352 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 -76.401367 -18.768361 -18.762439 -9.939289 -9.928502 -9.920746 -9.911694 -9.910806 -9.907015 -9.905592 -9.905033 -9.895535 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1.007675 1.178977 1.185391 1.255164 1.390203 1.197262 1.311824 1.331428 1.394753 1.838371 1.644258 1.794932 1.831843 1.697061 1.924243 1.682985 1.587868 2.135204 1.951665 1.865902 2.100345 1.601514 2.179808 1.882848 1.829628 2.090459 2.010593 1.961375 1.971423 2.286801 2.316851 3.467970 2.563153 2.352221 2.101332 2.586626 2.335653 2.546390 2.363576 2.694422 2.659648 2.842424 2.858775 3.136511 2.815033 2.951611 2.955707 3.040806 2.994399 2.889061 2.689595 2.924335 2.587186 2.871001 2.581453 2.662819 2.684796 2.721989 2.647308 2.603333 2.748950 2.746678 2.653995 2.734051 3.000502 4.852875 5.249609 11.470012 11.470267 11.473481 25.456660 57.408390 57.391023 57.391165 57.411818 57.408238 57.399624 57.384643 57.396013 57.382517 105.852888 105.845262 431.446742 8.381105162452D+02 PT1286.300S 2018-04-18T09:15:53.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 P O O C C C C C C C C C H H H H H H H H H H H H H 0.970446 -0.532990 -0.555042 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5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74267 1.22662 0.96262 1.01963 1.08565 0.74258 1.82835 1.82102 1.83076 0.16637 0.16935 0.16610 0.53590 0.42411 0.55701 0.20375 0.17540 0.39873 1.13251 0.85932 0.94544 0.94610 1.25357 1.04020 1.08167 0.52592 0.35830 0.38762 1.13245 0.85940 0.93993 0.95333 1.02175 1.22391 1.14056 0.31208 0.49606 0.46783 1.17440 0.81403 0.73518 0.63925 0.89674 0.83531 0.86509 0.07209 0.19379 0.10116 1.17445 0.81405 0.76031 0.39466 0.90003 0.81014 0.85232 -0.12665 0.03958 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-0.357941 -0.805230 -0.495173 -0.492444 0.244661 0.287838 0.233506 0.230827 0.228181 0.224744 0.236414 0.232009 0.227001 0.229613 0.224173 0.217578 0.233261 0.00000 -4.71231633e-01 -1.47267354e-01 5.68239865e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1978 -0.3743 1.4443 1.9133 -67.6986 -77.8158 -79.3023 -4.8625 3.8885 -0.4086 7.2403 -2.8769 -4.3634 -4.8625 3.8885 -0.4086 -36.0729 -3.0105 47.1179 -7.6808 -23.6045 30.6758 -19.6585 -2.5616 23.0412 13.7890 -2649.5008 -606.2944 -421.8088 -99.0819 88.9413 -8.4160 73.1249 51.1859 48.2334 -563.6910 -555.7501 -169.5275 21.2307 37.4909 -15.6160 0 -841.7051591 4.672E-9 1.773E-5 5.3829859,-2.1388799,-3.244106,-3.6151846,2.8909959,-0.3038197 C01 [X(C9H13O2P1)] -0.4712316 -0.1472674 0.5682399 @ -0.000026230 0.000005398 -0.000012262 -0.000010458 0.000021484 -0.000039666 0.000009876 0.000004036 0.000052984 -0.000000822 -0.000042536 0.000020120 0.000009607 -0.000009288 0.000004332 0.000026721 0.000016898 -0.000008638 0.000041859 0.000034470 -0.000032026 -0.000013140 -0.000004071 -0.000023091 -0.000025862 -0.000001701 0.000024397 0.000021067 -0.000000146 0.000004899 0.000000499 -0.000038500 0.000033032 -0.000022434 0.000020901 -0.000039712 -0.000006899 -0.000003228 -0.000000261 -0.000004747 -0.000007893 0.000002869 -0.000000475 -0.000009292 0.000002553 0.000000714 0.000002403 -0.000007772 -0.000003854 -0.000017374 -0.000007275 -0.000007088 -0.000001677 0.000010756 -0.000005352 0.000001052 -0.000017360 -0.000001285 0.000008895 0.000015006 -0.000008226 0.000006479 -0.000003594 0.000001808 0.000015860 -0.000008840 0.000003422 -0.000001241 0.000008953 0.000002503 0.000002507 0.000012527 0.000018795 -0.000003438 0.000008068 171.06886099999997 AuxInfo=1/0/N:10,11,12,8,9,6,7,5,4,2,3,1/E:(2,3)(4,5)(6,7)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:25POOC3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:s1;s1;s1;;s4;s4;s5s6;s5s7;s5;s2;s3;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000295568 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H13O2P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 171.06886099999997 0 1 AuxInfo=1/0/N:10,11,12,8,9,6,7,5,4,2,3,1/E:(2,3)(4,5)(6,7)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:25POOC3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:s1;s1;s1;;s4;s4;s5s6;s5s7;s5;s2;s3;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30221.inp" -scrdir="/scratch/" chk=000295568-Freq.chk nprocshared=4 mem=3GB #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 000295568 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 31 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000237 0.000054 0.097092 0.034587 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.187328e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 786.1111023793 154 352 154 49 49 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171.06886099999997 AuxInfo=1/0/N:10,11,12,8,9,6,7,5,4,2,3,1/E:(2,3)(4,5)(6,7)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:25POOC3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:s1;s1;s1;;s4;s4;s5s6;s5s7;s5;s2;s3;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.775291 0.000000 1.789074 2.792484 0.000000 1.885545 2.830534 2.683577 0.000000 4.742011 5.382721 5.228379 2.858194 0.000000 2.836726 3.356186 4.034683 1.417147 2.464065 0.000000 2.910269 3.898781 2.852141 1.415608 2.467753 2.443787 0.000000 4.169394 4.646718 5.118085 2.454553 1.418765 1.412664 2.821705 0.000000 4.216374 5.049142 4.249037 2.449220 1.420185 2.815319 1.411327 2.434866 0.000000 6.260226 6.843796 6.683395 4.376789 1.518715 3.859271 3.858795 2.558347 2.555657 0.000000 2.829258 1.476978 3.246638 3.173309 5.206718 3.676805 3.886856 4.678889 4.843813 6.552738 0.000000 2.776654 3.524191 1.471595 4.097923 6.691022 5.395819 4.290749 6.550164 5.675289 8.139791 4.098953 0.000000 2.935408 3.171615 4.468878 2.185479 3.451870 1.097384 3.441890 2.174073 3.912642 4.731317 3.736449 5.685911 0.000000 3.038732 4.109972 2.315522 2.168348 3.461599 3.430890 1.094180 3.915801 2.185631 4.740049 4.078928 3.622774 4.340869 0.000000 5.009193 5.319672 6.121206 3.444139 2.179204 2.173644 3.918425 1.096751 3.432028 2.765311 5.362916 7.527484 2.493240 5.012485 0.000000 5.081778 5.940482 4.794150 3.439521 2.179018 3.912727 2.171790 3.431181 1.097426 2.757222 5.620322 6.134490 5.010059 2.512636 4.342052 0.000000 6.763375 7.244408 6.956571 4.894340 2.180496 4.572219 4.159821 3.373708 2.790791 1.105179 6.750730 8.396051 5.499181 4.893092 3.665412 2.646426 0.000000 6.739473 7.150575 7.375328 4.896760 2.181392 4.086714 4.641412 2.680502 3.464268 1.103637 6.855491 8.843592 4.768783 5.607391 2.438470 3.809333 1.787416 0.000000 6.721579 7.527745 7.102794 4.874945 2.176719 4.429006 4.275984 3.193787 2.976417 1.107189 7.377207 8.519715 5.296083 5.078752 3.378996 3.000490 1.779123 1.782785 0.000000 3.722453 2.063855 4.229805 4.177532 6.064195 4.469987 4.956075 5.429302 5.833785 7.339027 1.101531 4.885804 4.337314 5.175355 5.966824 6.614876 7.520050 7.524504 8.224150 0.000000 3.094750 2.136252 2.858494 3.503080 5.530601 4.318762 3.875364 5.257958 4.900407 6.862013 1.105837 3.569765 4.571090 3.779727 6.065604 5.508414 6.933578 7.304548 7.649883 1.808759 0.000000 3.097735 2.143627 3.621146 2.750959 4.283039 3.018438 3.372142 3.793440 4.078292 5.553709 1.106634 4.743976 3.236280 3.792460 4.451103 4.881462 5.734495 5.810698 6.435540 1.808638 1.803761 0.000000 3.114653 3.284896 2.137237 4.593534 7.254989 5.788286 4.942513 7.003236 6.322553 8.720916 3.778371 1.106546 5.949910 4.365733 7.926775 6.834140 8.948736 9.350283 9.205919 4.363053 3.216814 4.624042 0.000000 2.951969 3.954250 2.145169 4.446864 7.107813 5.659842 4.778470 6.870584 6.164577 8.569740 4.825289 1.107787 5.843495 4.195732 7.804468 6.674201 8.937753 9.255581 8.854731 5.581023 4.473082 5.460971 1.804418 0.000000 3.690914 4.461816 2.063636 4.705989 7.041187 6.083839 4.576572 7.108149 5.872500 8.411961 4.800636 1.101948 6.513802 3.701394 8.140815 6.140973 8.559815 9.208583 8.744466 5.612488 4.083831 5.370507 1.803357 1.804006 0.000000 C9H13O2P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171.06886099999997 AuxInfo=1/0/N:10,11,12,8,9,6,7,5,4,2,3,1/E:(2,3)(4,5)(6,7)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:25POOC3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:s1;s1;s1;;s4;s4;s5s6;s5s7;s5;s2;s3;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.5945582 0.4444056 0.3973385 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= 5253 NPrTT= 25941 LenC2= 4869 LenP2D= 16139. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 9.03D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -841.413759665652 -841.423840924394 -0.010081258743 -841.663462863482 -0.239621939087 -841.691717000187 -0.028254136706 -841.703944772071 -0.012227771883 -841.704887167369 -0.000942395298 -841.705048865830 -0.000161698461 -841.705057166465 -0.000008300635 -841.705060772457 -0.000003605992 -841.705102235168 -0.000041462711 -841.705102346211 -0.000000111043 -841.705102338030 0.000000008181 -841.705102457780 -0.000000119750 -841.705102471200 -0.000000013419 -841.705102471510 -0.000000000310 -841.705102471546 -0.000000000036 -841.705102471554 -0.000000000008 -841.705102472 17 8.381107537532e+02 -3.551235740093e+03 1.085308781489e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181792. IVT= 91852 IEndB= 91852 NGot= 402653184 MDV= 331333253 LenX= 331333253 LenY= 331309096 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097392. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.60D-15 1.28D-09 XBig12= 2.88D+02 8.36D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.60D-15 1.28D-09 XBig12= 6.36D+01 1.26D+00. 75 vectors produced by pass 2 Test12= 6.60D-15 1.28D-09 XBig12= 4.81D-01 8.29D-02. 75 vectors produced by pass 3 Test12= 6.60D-15 1.28D-09 XBig12= 1.61D-04 1.66D-03. 45 vectors produced by pass 4 Test12= 6.60D-15 1.28D-09 XBig12= 6.24D-09 6.75D-06. 6 vectors produced by pass 5 Test12= 6.60D-15 1.28D-09 XBig12= 6.73D-13 1.44D-07. 1 vectors produced by pass 6 Test12= 6.60D-15 1.28D-09 XBig12= 3.64D-16 1.77D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 352 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.106 -2.310 119.514 -2.883 -10.503 87.797 284.057 -1.103 243.060 -9.970 -42.097 151.946 (Enter /mnt/data/applications/G09/g09/l716.exe) PT853.100S 2018-04-18T09:19:40.000+02:00 -76.40137 -18.76834 -18.76244 -9.93929 -9.92851 -9.92074 -9.91169 -9.91079 -9.90701 -9.90559 -9.90504 -9.89553 -6.37367 -4.59280 -4.59045 -4.58357 -0.92180 -0.89568 -0.78021 -0.70584 -0.67569 -0.64366 -0.61463 -0.60940 -0.54895 -0.54237 -0.50730 -0.44624 -0.43005 -0.41222 -0.40404 -0.39520 -0.38878 -0.38145 -0.37840 -0.37514 -0.37254 -0.35633 -0.34131 -0.32520 -0.31542 -0.29980 -0.28524 -0.27337 -0.23235 -0.22880 -0.22517 -0.21881 -0.20917 -0.05404 -0.04036 -0.02027 0.01109 0.05231 0.08731 0.09501 0.09703 0.10190 0.11450 0.11662 0.13654 0.14004 0.15251 0.15554 0.16440 0.17018 0.17404 0.17895 0.18684 0.19126 0.19611 0.20729 0.22798 0.23155 0.24125 0.24744 0.25733 0.26403 0.27893 0.27987 0.30140 0.31792 0.33105 0.33827 0.34873 0.35454 0.36101 0.37761 0.38354 0.39123 0.40692 0.41202 0.42023 0.42527 0.43428 0.44612 0.46355 0.47965 0.49820 0.51008 0.53633 0.55067 0.62353 0.63228 0.65214 0.66746 0.70279 0.71868 0.75928 0.76735 0.77691 0.80615 0.82744 0.86454 0.88945 0.89766 0.91091 0.93590 0.94957 0.97835 0.99805 1.01197 1.03031 1.04392 1.05262 1.06473 1.08046 1.09318 1.11632 1.12016 1.17761 1.19033 1.25792 1.27328 1.33279 1.46720 1.51833 1.70489 4.66899 4.70825 4.78174 6.33507 22.31746 22.48774 22.51847 22.54272 22.57244 22.61851 22.65935 22.69985 22.78442 41.44652 41.53826 166.70657 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 P O O C C C C C C C C C H H H H H H H H H H H H H 0.943558 -0.530660 -0.547359 -0.326901 0.441051 -0.261607 -0.218663 -0.398449 -0.357891 -0.805191 -0.495255 -0.492481 0.244627 0.287907 0.233532 0.230805 0.228174 0.224735 0.236394 0.232030 0.227020 0.229609 0.224169 0.217582 0.233266 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 P O O C C C C C C C C C 0.943558 -0.530660 -0.547359 -0.326901 0.441051 -0.016980 0.069244 -0.164917 -0.127086 -0.115888 0.193403 0.182535 0.00000 -4.87348731e-01 -3.54811371e-01 4.50730478e-01 1.76105595e+02 -2.31040511e+00 1.19513630e+02 -2.88318063e+00 -1.05026190e+01 8.77970785e+01 -17.6091 -8.1676 -0.0010 0.0012 0.0014 7.2386 23.2024 33.0065 54.6292 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.9008 32.8646 54.3135 72.7988 78.5698 87.9656 111.4895 128.4348 159.0388 221.4740 266.9386 276.7612 297.7626 362.0872 381.5236 398.5564 441.9305 516.4145 585.8825 602.1870 606.5898 635.1837 719.0956 788.9512 818.4365 858.5412 952.5667 957.1619 985.3717 987.5078 988.2820 1009.9463 1047.6418 1080.3737 1103.8479 1112.8308 1120.6926 1124.7093 1131.7230 1194.9484 1221.6140 1302.6443 1360.9019 1396.1582 1397.9529 1418.9622 1429.7378 1452.3225 1460.2312 1469.8101 1470.3223 1473.8338 1474.7087 1486.9031 1572.5018 1609.5531 2959.3900 2968.6574 2977.0964 3050.0655 3057.0297 3063.5565 3086.3544 3100.1165 3107.1781 3112.6156 3119.0101 3137.0871 3162.4640 3.1953 1.0565 2.2188 1.9914 1.5999 1.1750 3.6679 3.3790 3.5770 4.2602 4.3276 4.6741 4.5797 3.2799 5.0470 2.8900 4.8402 3.3976 10.0528 8.1731 6.2889 7.1946 3.5292 4.9191 1.3594 1.2495 11.0261 1.3135 1.4174 1.4797 6.1213 3.7376 1.5717 3.2374 1.2553 1.2539 1.3339 1.3152 1.3239 1.1214 2.9042 1.2888 4.3190 3.3919 1.2344 1.1227 1.1203 1.0530 1.0529 1.0575 1.0711 1.0705 1.0545 2.3799 5.8827 6.1247 1.0311 1.0299 1.0379 1.1038 1.0961 1.1038 1.0993 1.1012 1.1025 1.0873 1.0898 1.0965 1.0943 0.0009 0.0007 0.0039 0.0062 0.0058 0.0054 0.0269 0.0328 0.0533 0.1231 0.1817 0.2109 0.2392 0.2534 0.4328 0.2705 0.5570 0.5339 2.0331 1.7462 1.3634 1.7102 1.0752 1.8040 0.5365 0.5426 5.8947 0.7090 0.8108 0.8502 3.5225 2.2462 1.0164 2.2263 0.9012 0.9149 0.9871 0.9802 0.9990 0.9434 2.5535 1.2885 4.7129 3.8955 1.4213 1.3319 1.3493 1.3085 1.3227 1.3461 1.3643 1.3700 1.3511 3.1001 8.5706 9.3485 5.3205 5.3475 5.4201 6.0498 6.0354 6.1037 6.1697 6.2356 6.2713 6.2063 6.2465 6.3581 6.4482 0.1335 0.6142 0.8319 0.1774 2.4278 0.0594 1.4599 9.8327 6.1180 11.3960 1.7014 5.3753 3.4054 4.6597 2.6748 0.1096 18.6879 29.9417 84.5018 47.1392 20.7924 5.0079 3.7484 2.1640 45.9121 2.1697 110.7037 1.9114 8.0138 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