Gaussian 09 GINC-KIMIK2065 CBGUSER 000185087 EM64L-G09RevD.01 11-Oct-2017 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 252.1732705999999 0 1 AuxInfo=1/0/N:11,10,12,9,13,8,14,4,5,6,7,3,2,1/E:(8,9,10)/CRV:12.4,13.1/rA:28SS1P4FFFOCCCCCCCHHHHHHHHHHHHHH/rB:;s1s2;;;;s3;s1;s8;s8;s9;s3;s7;s4s5s6s13;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17136.inp" -scrdir="/scratch/" chk=000185087.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 000185087 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 32 32 31 19 19 19 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 18.9984033 18.9984033 18.9984033 15.9949146 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 1.0078250 0 0 1 1 1 1 0 0 0 0 0 0 0 0 1 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 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 R26 R27 1 1 2 3 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 3 8 3 7 12 14 14 14 13 9 10 15 11 16 17 18 19 20 21 22 23 24 25 26 14 27 28 2.0815 1.8807 1.9143 1.6902 1.8599 1.3347 1.3464 1.3431 1.4186 1.5263 1.5096 1.1174 1.525 1.1107 1.113 1.1004 1.101 1.0982 1.0979 1.0966 1.0966 1.1003 1.0975 1.1037 1.5426 1.12 1.1083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 3 1 1 1 2 2 7 3 1 1 1 9 9 10 8 8 8 11 11 16 8 8 8 18 18 19 9 9 9 21 21 22 3 3 3 24 24 25 7 7 7 14 14 27 4 4 4 5 5 6 1 3 3 3 3 3 3 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 8 2 7 12 7 12 12 13 9 10 15 10 15 15 11 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 14 27 28 27 28 28 5 6 13 6 13 13 105.5181 120.2773 103.3622 102.8161 104.5656 117.1745 107.2963 121.0184 103.4378 108.891 108.6522 113.3129 111.0239 111.1378 112.8943 111.3133 108.4255 110.084 109.2243 104.5298 110.8877 112.9577 113.0734 105.6854 106.8803 106.8852 112.0361 110.9973 111.9067 107.0615 107.2248 107.3438 111.1235 113.2984 110.3878 108.7146 106.3385 106.6479 112.3462 101.2293 112.8823 110.1472 111.5432 108.1243 104.2837 104.825 115.3754 103.377 112.739 114.9421 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 8 8 8 3 3 3 1 2 12 1 1 1 2 2 2 7 7 7 3 3 3 1 1 1 10 10 10 15 15 15 1 1 1 9 9 9 15 15 15 8 8 8 16 16 16 17 17 17 7 7 7 27 27 27 28 28 28 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 3 3 3 8 8 8 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 2 7 12 9 10 15 13 13 13 24 25 26 24 25 26 24 25 26 14 27 28 11 16 17 11 16 17 11 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 4 5 6 4 5 6 4 5 6 -13.9755 102.0004 -146.4424 160.28 -78.935 42.2486 67.2991 -166.0353 -40.9266 -160.5308 -37.7874 81.7386 65.2017 -172.0549 -52.5289 -51.9237 70.8196 -169.6543 -74.029 168.5013 53.1584 -74.2142 50.1803 164.6261 168.0471 -67.5584 46.8874 42.152 166.5465 -79.0077 -178.367 63.2139 -58.3413 -63.8526 177.7283 56.1731 61.9818 -56.4374 -177.9926 63.503 -176.8679 -56.9671 -61.5615 58.0676 177.9684 -175.7917 -56.1626 63.7383 -31.6151 -151.2762 90.5872 80.4145 -39.2466 -157.3833 -159.514 80.8249 -37.3118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 168 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 28 28 28 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= 7750 NPrTT= 36918 LenC2= 6997 LenP2D= 21208. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 4.26D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00185 0.00326 0.00423 0.00438 0.00509 0.00631 0.00822 0.01304 0.02305 0.03435 0.04162 0.04861 0.04964 0.05243 0.05544 0.05601 0.05664 0.05680 0.05873 0.06067 0.06110 0.06859 0.07618 0.07837 0.08562 0.08778 0.08804 0.11858 0.12265 0.12567 0.14533 0.15466 0.15948 0.15972 0.16000 0.16012 0.16023 0.16052 0.16141 0.16191 0.16386 0.18477 0.18581 0.19793 0.20943 0.21308 0.21971 0.22859 0.23625 0.24898 0.25375 0.27400 0.28257 0.29305 0.29886 0.31295 0.31681 0.31773 0.32045 0.32319 0.32528 0.32776 0.33286 0.33604 0.33631 0.33690 0.33755 0.33927 0.34058 0.34065 0.34314 0.34484 0.38580 0.40811 0.46223 0.55965 0.56503 0.58420 RFO step: Lambda=-1.77428366D-07. 1 2 0.00130386 0.00000071 0.00000047 0.00000012 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 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 4.29662 3.65545 3.90207 3.40918 3.53220 2.64607 2.68601 2.68185 2.73965 2.91903 2.90263 2.09273 2.91531 2.09384 2.09688 2.09264 2.08500 2.08719 2.08675 2.08810 2.08959 2.08232 2.08082 2.08050 2.89921 2.08475 2.09247 1.70991 2.03485 1.85112 1.79194 1.87956 2.03716 1.85376 2.17087 1.87473 1.91544 1.81953 1.98223 1.92917 1.93466 2.00564 1.91092 1.85008 1.92784 1.91021 1.85144 1.90911 1.94703 1.93802 1.88655 1.89337 1.88826 1.94272 1.93138 1.93687 1.88631 1.87975 1.88462 1.90586 1.92881 1.87136 1.94194 1.90373 1.91063 1.99349 1.83389 1.98252 1.87850 1.87294 1.89813 1.87265 1.87193 1.98789 1.85417 1.90669 1.96369 -0.56979 1.52197 -2.81944 2.80609 -1.31444 0.75850 1.58077 -2.51201 -0.31725 -3.01170 -0.87011 1.21113 1.02328 -3.11831 -1.03707 -1.07190 1.06969 -3.13225 -1.45488 2.77377 0.70123 -1.13931 1.04184 3.03195 3.02250 -1.07953 0.91058 0.83535 3.01650 -1.27657 3.12385 1.03759 -1.07022 -1.06083 3.13609 1.02828 1.12338 -0.96289 -3.07070 1.10504 -3.08022 -0.98828 -1.06724 1.03069 3.12263 -3.09945 -1.00152 1.09042 -0.88396 -2.97733 1.25112 1.14486 -0.94851 -3.00324 -3.09804 1.09177 -0.96296 -0.00006 -0.00003 0.00003 0.00000 -0.00003 -0.00009 -0.00003 -0.00011 0.00002 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00006 -0.00004 0.00009 -0.00004 -0.00002 0.00005 -0.00003 0.00011 -0.00004 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00004 -0.00005 -0.00005 -0.00004 0.00001 0.00001 0.00001 0.00003 0.00003 0.00004 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00024 0.00008 0.00026 0.00012 -0.00007 -0.00011 -0.00002 -0.00004 -0.00002 -0.00001 -0.00010 -0.00002 0.00003 0.00000 0.00000 0.00002 0.00001 0.00004 0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 -0.00003 -0.00006 0.00004 -0.00015 -0.00028 0.00064 -0.00003 -0.00013 0.00004 -0.00017 0.00008 0.00001 -0.00006 0.00008 0.00003 -0.00001 -0.00005 -0.00001 0.00012 -0.00003 0.00001 -0.00005 -0.00005 0.00005 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00004 -0.00003 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00006 -0.00005 0.00000 0.00004 0.00005 0.00001 -0.00004 -0.00010 0.00010 0.00010 0.00006 -0.00012 -0.00005 -0.00059 -0.00046 -0.00043 0.00031 0.00032 0.00027 -0.00017 -0.00020 -0.00033 -0.00032 -0.00035 -0.00029 0.00004 0.00001 0.00007 0.00031 0.00028 0.00034 0.00022 0.00019 0.00022 -0.00033 -0.00023 -0.00024 -0.00028 -0.00018 -0.00019 -0.00024 -0.00014 -0.00015 -0.00034 -0.00034 -0.00032 -0.00035 -0.00035 -0.00033 -0.00037 -0.00037 -0.00036 -0.00008 -0.00008 -0.00006 -0.00024 -0.00024 -0.00022 -0.00016 -0.00016 -0.00013 -0.00045 -0.00031 -0.00027 -0.00045 -0.00030 -0.00027 -0.00047 -0.00032 -0.00029 -0.00043 -0.00016 0.00003 -0.00011 -0.00004 -0.00012 0.00001 -0.00015 0.00002 -0.00009 0.00007 -0.00002 -0.00001 -0.00001 0.00004 0.00000 0.00002 0.00000 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00005 0.00000 -0.00004 0.00005 -0.00016 0.00022 -0.00018 0.00013 0.00000 0.00002 0.00015 -0.00030 0.00005 -0.00012 0.00007 0.00004 0.00022 -0.00013 -0.00008 0.00013 -0.00009 0.00018 0.00001 0.00003 0.00010 0.00010 -0.00012 -0.00007 -0.00005 0.00001 -0.00003 -0.00001 -0.00002 0.00002 0.00003 0.00008 0.00010 0.00008 -0.00007 -0.00016 -0.00003 -0.00035 0.00008 0.00005 0.00013 0.00007 0.00005 0.00013 -0.00012 -0.00002 0.00007 0.00015 -0.00019 -0.00010 0.00013 0.00016 0.00006 -0.00001 0.00021 0.00137 0.00138 0.00147 -0.00057 -0.00053 -0.00047 -0.00021 -0.00018 -0.00011 -0.00039 -0.00036 -0.00029 -0.00137 -0.00139 -0.00153 0.00027 -0.00002 0.00003 0.00038 0.00009 0.00013 -0.00001 -0.00030 -0.00025 -0.00081 -0.00074 -0.00082 -0.00111 -0.00105 -0.00112 -0.00082 -0.00076 -0.00083 -0.00042 -0.00046 -0.00045 -0.00013 -0.00017 -0.00016 -0.00020 -0.00024 -0.00023 0.00005 -0.00021 -0.00028 0.00003 -0.00022 -0.00029 0.00019 -0.00007 -0.00014 -0.00019 -0.00007 0.00029 0.00001 -0.00011 -0.00024 -0.00001 -0.00019 0.00001 -0.00010 -0.00003 -0.00004 0.00001 -0.00001 0.00004 0.00001 0.00003 0.00004 0.00005 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 -0.00006 0.00000 -0.00010 -0.00043 0.00086 -0.00021 -0.00001 0.00004 -0.00015 0.00023 -0.00030 -0.00001 -0.00004 0.00011 0.00004 0.00017 -0.00014 0.00004 0.00011 -0.00008 0.00013 -0.00003 0.00008 0.00007 0.00009 -0.00013 -0.00008 -0.00004 -0.00001 0.00001 -0.00003 -0.00003 0.00003 0.00004 0.00008 0.00009 0.00007 -0.00009 -0.00018 0.00003 -0.00040 0.00009 0.00008 0.00017 0.00008 0.00001 0.00003 -0.00002 0.00008 0.00013 0.00002 -0.00024 -0.00069 -0.00033 -0.00027 0.00037 0.00030 0.00048 0.00119 0.00118 0.00114 -0.00089 -0.00089 -0.00076 -0.00017 -0.00017 -0.00004 -0.00008 -0.00007 0.00005 -0.00115 -0.00120 -0.00131 -0.00006 -0.00025 -0.00021 0.00009 -0.00009 -0.00006 -0.00025 -0.00044 -0.00040 -0.00115 -0.00108 -0.00114 -0.00146 -0.00140 -0.00146 -0.00119 -0.00113 -0.00119 -0.00049 -0.00053 -0.00050 -0.00037 -0.00041 -0.00038 -0.00036 -0.00040 -0.00037 -0.00041 -0.00051 -0.00055 -0.00042 -0.00053 -0.00056 -0.00028 -0.00039 -0.00043 4.29643 3.65538 3.90236 3.40918 3.53209 2.64583 2.68601 2.68166 2.73965 2.91893 2.90259 2.09269 2.91533 2.09382 2.09692 2.09265 2.08503 2.08724 2.08679 2.08811 2.08960 2.08234 2.08084 2.08051 2.89922 2.08470 2.09247 1.70981 2.03442 1.85198 1.79173 1.87956 2.03720 1.85362 2.17111 1.87443 1.91543 1.81949 1.98233 1.92920 1.93484 2.00549 1.91096 1.85018 1.92776 1.91034 1.85141 1.90919 1.94709 1.93811 1.88642 1.89329 1.88822 1.94271 1.93139 1.93683 1.88628 1.87978 1.88465 1.90594 1.92890 1.87143 1.94185 1.90355 1.91066 1.99309 1.83398 1.98260 1.87868 1.87302 1.89814 1.87268 1.87192 1.98797 1.85430 1.90671 1.96346 -0.57049 1.52165 -2.81970 2.80646 -1.31414 0.75898 1.58197 -2.51083 -0.31611 -3.01259 -0.87100 1.21037 1.02311 -3.11848 -1.03711 -1.07198 1.06962 -3.13220 -1.45603 2.77257 0.69992 -1.13937 1.04159 3.03174 3.02259 -1.07963 0.91052 0.83510 3.01607 -1.27697 3.12271 1.03651 -1.07136 -1.06229 3.13469 1.02682 1.12218 -0.96402 -3.07189 1.10455 -3.08075 -0.98878 -1.06761 1.03028 3.12225 -3.09981 -1.00192 1.09005 -0.88436 -2.97784 1.25058 1.14444 -0.94904 -3.00381 -3.09832 1.09138 -0.96339 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000025 0.006146 0.001304 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.515293e-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 R26 R27 1 1 2 3 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 3 8 3 7 12 14 14 14 13 9 10 15 11 16 17 18 19 20 21 22 23 24 25 26 14 27 28 2.2737 1.9344 2.0649 1.8041 1.8692 1.4002 1.4214 1.4192 1.4498 1.5447 1.536 1.1074 1.5427 1.108 1.1096 1.1074 1.1033 1.1045 1.1043 1.105 1.1058 1.1019 1.1011 1.101 1.5342 1.1032 1.1073 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 3 1 1 1 2 2 7 3 1 1 1 9 9 10 8 8 8 11 11 16 8 8 8 18 18 19 9 9 9 21 21 22 3 3 3 24 24 25 7 7 7 14 14 27 4 4 4 5 5 6 1 3 3 3 3 3 3 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 8 2 7 12 7 12 12 13 9 10 15 10 15 15 11 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 14 27 28 27 28 28 5 6 13 6 13 13 97.9707 116.5886 106.0613 102.6706 107.691 116.7207 106.2129 124.3819 107.4141 109.7464 104.2512 113.5731 110.5332 110.8481 114.9145 109.4877 106.0016 110.457 109.4472 106.0797 109.3842 111.5563 111.0404 108.0913 108.4823 108.1893 111.3094 110.6598 110.9743 108.0778 107.7017 107.9806 109.1975 110.5128 107.2211 111.2648 109.0759 109.471 114.2186 105.0742 113.5899 107.6304 107.3117 108.755 107.2951 107.2538 113.8977 106.2362 109.2454 112.5113 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 8 8 8 3 3 3 1 2 12 1 1 1 2 2 2 7 7 7 3 3 3 1 1 1 10 10 10 15 15 15 1 1 1 9 9 9 15 15 15 8 8 8 16 16 16 17 17 17 7 7 7 27 27 27 28 28 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 3 3 3 8 8 8 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 2 7 12 9 10 15 13 13 13 24 25 26 24 25 26 24 25 26 14 27 28 11 16 17 11 16 17 11 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 4 5 6 4 5 6 4 5 -32.6468 87.2027 -161.5418 160.7772 -75.3118 43.4588 90.5717 -143.9277 -18.1773 -172.5579 -49.8536 69.3929 58.6295 -178.6662 -59.4198 -61.4155 61.2888 -179.4648 -83.3586 158.9254 40.1775 -65.2777 59.6931 173.7179 173.1765 -61.8527 52.1721 47.8621 172.8329 -73.1422 178.9837 59.4494 -61.3192 -60.7811 179.6846 58.916 64.3648 -55.1695 -175.9381 63.3141 -176.4835 -56.6243 -61.1483 59.0541 178.9133 -177.5853 -57.3829 62.4763 -50.647 -170.5883 71.6842 65.5956 -54.3457 -172.0733 -177.5047 62.554 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 252.1732705999999 AuxInfo=1/0/N:11,10,12,9,13,8,14,4,5,6,7,3,2,1/E:(8,9,10)/CRV:12.4,13.1/rA:28SS1P4FFFOCCCCCCCHHHHHHHHHHHHHH/rB:;s1s2;;;;s3;s1;s8;s8;s9;s3;s7;s4s5s6s13;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.466270 0.000000 2.081474 1.914306 0.000000 2.869410 4.954418 3.533954 0.000000 4.398623 6.313141 4.670504 2.116865 0.000000 2.758537 5.334653 3.471793 2.121959 2.110298 0.000000 2.969057 2.854580 1.690171 2.743100 3.590797 3.201754 0.000000 1.880652 3.578217 3.156578 3.775857 5.732352 4.426544 4.009857 0.000000 2.683376 4.995311 4.430359 4.552241 6.415027 4.949390 5.334653 1.526285 0.000000 2.766619 3.934629 3.677789 3.361017 5.468961 4.707705 3.924249 1.509613 2.536175 0.000000 3.233824 5.338981 4.827961 5.653467 7.318063 5.555374 6.070472 2.542881 1.525015 3.884413 0.000000 3.083710 3.221166 1.859902 4.602229 5.068755 3.621821 2.860971 4.586189 5.548440 5.379673 5.543398 0.000000 3.478793 4.208114 2.709318 2.434330 2.407932 2.435341 1.418641 4.865182 5.975688 4.780507 6.712532 3.196084 0.000000 3.125703 5.036373 3.356865 1.334742 1.346406 1.343063 2.460955 4.527276 5.336527 4.412443 6.187812 3.924927 1.542619 0.000000 2.475777 3.005317 3.132281 4.641968 6.538611 5.186132 4.252010 1.117359 2.191277 2.178067 2.690995 4.536906 5.316362 5.262253 0.000000 2.755966 5.645401 4.748625 4.121871 5.853016 4.443911 5.434570 2.189903 1.110743 2.878442 2.173196 5.753324 5.823988 4.925667 3.112999 0.000000 3.680418 5.587291 5.286257 5.210674 7.175226 5.893866 6.089549 2.154581 1.113015 2.676600 2.163849 6.550945 6.803569 6.153483 2.641289 1.758656 0.000000 3.766252 4.536928 4.622417 4.362530 6.477337 5.785885 4.905820 2.162037 2.833995 1.100414 4.162307 6.349223 5.827611 5.476878 2.539484 3.318613 2.525541 0.000000 3.009997 3.304300 3.258231 3.252299 5.263872 4.739563 3.236885 2.188093 3.507079 1.101006 4.718802 5.086057 4.250228 4.192636 2.535871 3.869044 3.725195 1.754488 0.000000 2.965912 4.761386 4.147862 2.762530 4.858223 4.310097 4.101566 2.187320 2.807285 1.098180 4.279404 5.739702 4.659407 3.983356 3.114617 2.713119 2.961671 1.765989 1.766521 0.000000 2.854191 5.176850 4.402629 5.456214 6.895347 4.971134 5.727154 2.853136 2.188027 4.299541 1.097910 4.790689 6.246533 5.762260 3.020552 2.547085 3.095045 4.804124 5.002478 4.635979 0.000000 4.170026 6.434273 5.880726 6.392081 7.998511 6.237138 7.074404 3.494070 2.174087 4.691465 1.096594 6.504301 7.624615 6.959727 3.719973 2.508733 2.484549 4.851544 5.621506 4.949604 1.764768 0.000000 3.733611 5.073347 4.945524 6.301206 8.032466 6.288109 6.321199 2.800533 2.185454 4.142825 1.096639 5.697624 7.143067 6.823041 2.495097 3.099503 2.546843 4.272105 4.861999 4.768251 1.766661 1.766951 0.000000 4.060721 3.505539 2.478921 5.158530 5.354486 4.247608 3.037519 5.500566 6.568948 6.141501 6.610152 1.100344 3.284929 4.341661 5.393034 6.783253 7.538138 7.100922 5.688103 6.506698 5.878516 7.587895 6.707062 0.000000 3.081497 4.165829 2.505651 4.361857 4.537197 2.932075 3.220503 4.835700 5.594979 5.645882 5.585819 1.097456 3.109519 3.520630 5.002467 5.598371 6.660066 6.676557 5.481859 5.819303 4.730654 6.445651 5.928960 1.786080 0.000000 3.451008 3.398975 2.471397 5.468479 6.073070 4.441650 3.808548 4.749112 5.573866 5.766784 5.281303 1.103744 4.277873 4.901016 4.516310 5.904389 6.571859 6.648857 5.577885 6.246172 4.475886 6.213017 5.300076 1.764175 1.765423 0.000000 4.456759 4.749521 3.565413 2.896473 2.573315 3.343122 1.971236 5.639478 6.816333 5.299121 7.670358 4.148355 1.120003 2.196420 6.078231 6.661076 7.552301 6.272759 4.625239 5.127405 7.278310 8.587754 8.074825 4.034023 4.145770 5.235315 0.000000 3.901517 4.536169 2.961163 3.347325 2.880524 2.622753 2.112718 5.499929 6.542848 5.648899 7.071152 2.751268 1.108294 2.205353 5.864437 6.398268 7.463012 6.715569 5.166424 5.587265 6.454443 7.974331 7.486675 2.640750 2.525545 3.846921 1.804163 0.000000 0.5716183 0.3988508 0.3024843 -24.30916 -18.80500 -10.15872 -10.00241 -9.94460 -9.93058 -9.90578 -9.88446 -9.88196 -7.69572 -7.65289 -6.45152 -5.71895 -5.71303 -5.70471 -5.67807 -5.66538 -5.66473 -4.66801 -4.66763 -4.66479 -1.25199 -1.14587 -1.14241 -0.99529 -0.78402 -0.75175 -0.71338 -0.67889 -0.66912 -0.65301 -0.62124 -0.57803 -0.55739 -0.54673 -0.54603 -0.52221 -0.50157 -0.47144 -0.44466 -0.43317 -0.41636 -0.41189 -0.40283 -0.39794 -0.39545 -0.39095 -0.38675 -0.37024 -0.36967 -0.36534 -0.35987 -0.35063 -0.34067 -0.32930 -0.31319 -0.31069 -0.30145 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52.91754 52.95040 53.03164 166.67766 191.53358 191.70870 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.08992 -88.04748 -76.47164 -24.31208 -24.31017 -24.30916 -18.80500 -10.15872 -10.00241 -9.94460 -9.93058 -9.90578 -9.88446 -9.88196 -7.69572 -7.65289 -6.45152 -5.71895 -5.71303 -5.70471 -5.67807 -5.66538 -5.66473 -4.66801 -4.66763 -4.66479 -1.25199 -1.14587 -1.14241 -0.99529 -0.78402 -0.75175 -0.71338 -0.67889 -0.66912 -0.65301 -0.62124 -0.57803 -0.55739 -0.54673 -0.54603 -0.52221 -0.50157 -0.47144 -0.44466 -0.43317 -0.41636 -0.41189 -0.40283 -0.39794 -0.39545 -0.39095 -0.38675 -0.37024 -0.36967 -0.36534 -0.35987 -0.35063 -0.34067 -0.32930 -0.31319 -0.31069 -0.30145 -0.29743 -0.28040 -0.26963 -0.22852 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S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74108 1.22727 0.97853 1.00717 1.06886 0.88371 1.80153 1.79579 1.79928 0.21026 0.21098 0.21077 0.74086 0.66982 0.71098 0.69019 0.58250 0.64950 0.74108 1.22731 0.97769 1.00966 1.06705 0.95677 1.80278 1.79945 1.79466 0.21052 0.21125 0.21195 0.75105 0.70802 0.65151 0.79875 0.70577 0.56358 0.74227 1.22725 0.95426 1.02582 0.99474 0.60371 1.82861 1.83216 1.83404 0.16587 0.16287 0.16210 0.54422 0.61660 0.64805 0.41276 0.46119 0.41575 1.13096 0.86126 1.02912 0.89768 1.35699 1.30288 1.28781 0.44325 0.41616 0.39612 1.13096 0.86129 1.02890 0.89306 1.23403 1.31852 1.39401 0.36515 0.43273 0.48336 1.13095 0.86128 1.02817 0.89610 1.32004 1.41202 1.21665 0.42007 0.49115 0.36048 1.13240 0.85934 0.93864 0.92596 1.02786 1.26959 1.13636 0.23386 0.47617 0.39839 1.17445 0.81404 0.72615 0.68943 0.84757 0.91348 0.81866 0.11560 0.17835 0.05315 1.17428 0.81425 0.72465 0.60960 0.87767 0.88026 0.90609 0.08834 0.12845 0.15147 1.17421 0.81429 0.72566 0.66957 0.91704 0.92402 0.88608 0.19747 0.21228 0.13604 1.17421 0.81436 0.72526 0.67613 0.89853 0.91388 0.91087 0.17229 0.20458 0.19435 1.17417 0.81434 0.71295 0.79997 0.95028 0.92332 0.87644 0.25703 0.20167 0.14768 1.17431 0.81422 0.74559 0.63329 0.86303 0.85922 0.90733 0.12103 0.09062 0.16821 1.17467 0.81391 0.83706 0.17795 0.72420 0.91236 0.73236 0.06255 0.08529 0.07896 0.50252 0.20952 0.50974 0.26464 0.50952 0.27492 0.51131 0.27173 0.50843 0.23296 0.50999 0.25704 0.51138 0.25327 0.51427 0.26460 0.51381 0.27167 0.50110 0.22451 0.50282 0.22917 0.49765 0.20281 0.49945 0.22973 0.50847 0.25201 -0.0205 -0.2393 -2.3399 2.3522 -98.5774 -110.2382 -108.0354 9.9242 1.8360 13.5470 7.0396 -4.6212 -2.4184 9.9242 1.8360 13.5470 -137.0601 84.5680 35.0506 -44.8285 21.5530 17.9262 -44.3187 21.4114 -11.0419 -2.0858 -2507.9647 -1695.2492 -905.2186 7.7899 -192.3081 -27.7832 125.1914 -187.2607 90.2791 -708.8077 -580.7032 -424.4344 47.2021 -75.7994 -10.2989 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 0 0 0 252.1732705999999 AuxInfo=1/0/N:11,10,12,9,13,8,14,4,5,6,7,3,2,1/E:(8,9,10)/CRV:12.4,13.1/rA:28SS1P4FFFOCCCCCCCHHHHHHHHHHHHHH/rB:;s1s2;;;;s3;s1;s8;s8;s9;s3;s7;s4s5s6s13;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.692697 0.000000 2.273674 2.064884 0.000000 4.025050 5.811819 4.137571 0.000000 5.363874 6.740020 4.934153 2.272525 0.000000 3.370423 5.548947 3.507977 2.270142 2.272086 0.000000 3.270152 3.127684 1.804058 2.917137 3.714334 3.085203 0.000000 1.934380 3.624420 3.182950 4.818970 6.616416 4.954285 3.949566 0.000000 2.813601 4.974505 4.567784 5.849082 7.712247 5.900471 5.422925 1.544685 0.000000 2.847600 4.083098 3.629684 4.135699 6.185543 4.972471 3.662430 1.536004 2.577419 0.000000 3.300984 5.278286 5.011242 6.955009 8.582290 6.556200 6.250261 2.602650 1.542717 3.967475 0.000000 3.244646 3.350878 1.869160 4.862634 4.861224 3.379251 2.937925 4.726190 5.882935 5.358209 5.999268 0.000000 4.102654 4.435144 2.882768 2.460679 2.410731 2.456630 1.449760 5.128020 6.497764 4.788228 7.316389 3.234355 0.000000 4.005463 5.485429 3.645462 1.400239 1.421377 1.419176 2.506068 5.206444 6.347855 4.837099 7.227921 3.891641 1.534194 0.000000 2.454162 2.842206 3.012559 5.510037 7.148912 5.526762 4.037789 1.107426 2.193729 2.190079 2.785325 4.597259 5.363600 5.728309 0.000000 2.961111 5.752275 4.997676 5.515911 7.418922 5.622282 5.652706 2.180754 1.108011 2.842435 2.191464 6.195186 6.542859 6.133414 3.101423 0.000000 3.789525 5.394878 5.298048 6.452722 8.450397 6.791881 6.015359 2.135952 1.109620 2.711689 2.179701 6.772036 7.169411 7.085155 2.566076 1.772007 0.000000 3.840270 4.555300 4.520932 5.067662 7.168431 6.066425 4.546263 2.171329 2.829959 1.107375 4.229596 6.314703 5.727902 5.852500 2.550703 3.217850 2.505824 0.000000 3.033497 3.525582 3.091619 3.677687 5.588728 4.635271 2.776045 2.195904 3.537262 1.103334 4.789279 4.886115 3.962989 4.260897 2.523005 3.845982 3.735942 1.789538 0.000000 3.043643 5.004344 4.176488 3.623248 5.810883 4.664982 3.979174 2.190297 2.839732 1.104496 4.316095 5.737454 4.838604 4.548867 3.110541 2.657612 3.050641 1.794899 1.788313 0.000000 2.889275 5.260418 4.694378 6.717682 8.127041 5.981445 6.045972 2.908452 2.199437 4.357543 1.104259 5.374841 6.977368 6.824539 3.144135 2.557374 3.107419 4.853669 5.056893 4.616430 0.000000 4.281458 6.358872 6.101389 7.770387 9.451299 7.411701 7.291919 3.549147 2.191762 4.760989 1.104975 7.040533 8.322059 8.127360 3.801417 2.534643 2.509335 4.890620 5.683042 4.982270 1.788189 0.000000 3.718632 4.834408 4.986670 7.486869 9.059428 7.077291 6.358634 2.853313 2.196345 4.250239 1.105766 6.010387 7.543040 7.671420 2.587728 3.113902 2.547359 4.390611 4.946196 4.835852 1.784560 1.788307 0.000000 4.246872 3.531527 2.462219 5.311469 4.996293 3.969100 3.136902 5.572566 6.828656 6.060875 6.981534 1.101918 3.260015 4.214592 5.339487 7.188713 7.653811 6.968423 5.433529 6.492857 6.407593 8.043446 6.902451 0.000000 3.258448 4.289870 2.479652 4.384967 4.160875 2.541941 3.155715 4.997850 6.048400 5.558151 6.224799 1.101124 3.058359 3.315329 5.101716 6.165201 7.009480 6.599503 5.151824 5.728062 5.506405 7.205356 6.421034 1.818463 0.000000 3.411945 3.505822 2.434000 5.775795 5.868366 4.185774 3.877318 4.853030 5.830539 5.756265 5.662346 1.100953 4.316113 4.881090 4.610884 6.223643 6.748882 6.659058 5.434940 6.203437 4.957634 6.667972 5.585863 1.794239 1.797986 0.000000 5.031964 4.957551 3.728773 2.750284 2.592721 3.372079 2.037341 5.806353 7.216455 5.220935 8.151305 4.213984 1.103203 2.143841 6.015447 7.267820 7.776262 6.043441 4.284327 5.262763 7.904968 9.151915 8.347779 4.064175 4.118354 5.299646 0.000000 4.510254 4.617934 3.068459 3.371937 2.655140 2.654657 2.147729 5.765860 7.115379 5.652164 7.749060 2.772338 1.107290 2.142629 5.898954 7.201807 7.867877 6.615996 4.858659 5.764240 7.289629 8.775910 7.924203 2.554442 2.559711 3.866659 1.796848 0.000000 0.6074032 0.3023339 0.2500114 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= 186 186 186 186 186 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7750 NPrTT= 36918 LenC2= 6833 LenP2D= 20546. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 5.13D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 185 186 186 186 186 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1785.82989715528 -1785.86874376263 -0.038846607356 -1786.19357894202 -0.324835179383 -1786.21705337191 -0.023474429890 -1786.25413417682 -0.037080804916 -1786.25483915554 -0.000704978714 -1786.25489040483 -0.000051249291 -1786.25489652201 -0.000006117183 -1786.25489780750 -0.000001285488 -1786.25526915976 -0.000371352266 -1786.25527004394 -0.000000884176 -1786.25526997267 0.000000071269 -1786.25527011612 -0.000000143447 -1786.25527012899 -0.000000012873 -1786.25527012980 -0.000000000810 -1786.25527012986 -0.000000000063 -1786.25527012985 0.000000000016 -1786.25527012989 -0.000000000039 -1786.25527013 18 1.781665721056e+03 -7.192763274086e+03 2.144144723347e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 402653184 MDV= 230869027 LenX= 230869027 LenY= 230831722 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.06289201e-03 -9.41301162e-02 -9.20580208e-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 26 27 28 16 16 15 9 9 9 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.034113046 0.029357993 -0.027547343 0.035682295 -0.044201851 0.058897307 -0.000706722 -0.016616604 -0.042648852 0.022106465 0.026981206 0.060028555 -0.067338136 0.019961217 -0.013278287 0.035816103 -0.012046737 -0.063175020 -0.024846764 0.000288994 0.012390133 0.003756281 -0.003613747 0.007131722 0.009130966 0.010541881 0.002152861 -0.008785427 0.002877638 0.017351998 0.005440458 0.000477462 -0.006894252 -0.002377927 -0.007466829 -0.010516361 -0.027920810 0.002847319 0.009328314 -0.014959981 -0.027679582 0.008630658 -0.005170982 0.004295788 -0.003838981 -0.001722907 -0.002595879 0.001243687 -0.001692749 -0.003149694 0.000413671 0.005568788 0.001101573 0.002451234 -0.001215394 -0.003516014 -0.001646758 -0.000780120 0.002770377 -0.004690685 -0.003228113 -0.001747211 -0.002755733 0.003925672 0.004113881 -0.001781965 0.002662749 -0.003839941 0.004307203 -0.002608258 -0.000762957 0.004280303 -0.001727767 0.005631714 -0.000205172 0.001947820 0.003416481 0.005418318 0.004209707 0.006970806 -0.012186767 0.000721708 0.005602716 -0.002859787 0.067338136 0.019264378 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1786.31510357365 -1786.31514539403 -0.000041820381 -1786.31514467201 0.000000722014 -1786.31535908528 -0.000214413265 -1786.31535866096 0.000000424321 -1786.31535933204 -0.000000671077 -1786.31535969655 -0.000000364511 -1786.31535970460 -0.000000008050 -1786.31535970493 -0.000000000328 -1786.31535970495 -0.000000000023 -1786.31535970496 -0.000000000012 -1786.31535970498 -0.000000000023 -1786.31535970 12 1.780067684977e+03 -7.019826253170e+03 2.058731185837e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 402653184 MDV= 230869027 LenX= 230869027 LenY= 230831722 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= 18528 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.098672 -88.064035 -76.477808 -24.319395 -24.318617 -24.318336 -18.809448 -10.164413 -10.006037 -9.944527 -9.941250 -9.907676 -9.888382 -9.885899 -7.699081 -7.664546 -6.450158 -5.722481 -5.717816 -5.708472 -5.691080 -5.677177 -5.676880 -4.667484 -4.666316 -4.664409 -1.204326 -1.128917 -1.126121 -0.960934 -0.759328 -0.740328 -0.715978 -0.672711 -0.656624 -0.637232 -0.614527 -0.572801 -0.547342 -0.535230 -0.531023 -0.510798 -0.495113 -0.463274 -0.442669 -0.428405 -0.410820 -0.405575 -0.404084 -0.401810 -0.393380 -0.385474 -0.377580 -0.372679 -0.369001 -0.367404 -0.358483 -0.355355 -0.339774 -0.330299 -0.310511 -0.307877 -0.302962 -0.297276 -0.281161 -0.264878 -0.227090 -0.212320 -0.208574 -0.101406 -0.054325 -0.023086 -0.013722 0.004040 0.024158 0.025731 0.032397 0.079355 0.091742 0.098207 0.107614 0.110515 0.118483 0.125089 0.129000 0.141972 0.147750 0.151464 0.166554 0.167666 0.170749 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15.965887 15.957652 15.959431 15.954142 15.958425 15.956534 15.957552 18.393399 18.393022 15.605116 17.453347 17.460742 17.473642 17.448424 17.469808 17.470034 14.671832 14.670606 14.673228 3.296807 3.870117 3.875468 2.550421 1.681074 1.695333 1.958007 1.561353 1.867883 2.047575 2.647205 1.444879 2.137548 2.582125 2.453337 1.553252 1.910890 1.615278 1.576374 1.254539 1.079317 1.315431 2.998234 2.983770 1.201740 1.105721 2.925077 3.219473 2.911313 1.241760 3.348319 2.001379 1.741999 1.224259 1.374273 1.289634 1.956035 1.349560 1.608386 2.238464 1.822983 1.779257 1.901014 2.814766 2.464956 2.210350 2.049042 2.843244 2.109524 3.389466 3.407974 1.627893 1.118300 1.279274 1.542031 1.302200 1.792773 1.036454 1.257315 1.401822 1.324691 1.458240 1.023322 1.148255 1.715136 1.122454 0.926613 1.175169 1.188163 1.188991 1.543120 1.520644 1.646135 1.539068 1.686006 1.859691 1.910531 1.523131 1.384403 1.856429 1.831445 1.718233 1.881692 1.645968 1.670920 1.813841 1.678449 2.237017 2.325939 2.133596 2.512737 2.362887 2.373621 2.397883 2.554024 2.514276 2.620861 2.646993 2.544738 2.741266 2.755973 2.722594 2.759318 2.869928 3.051489 3.156944 3.055273 2.883242 3.031974 2.803843 3.065802 3.029397 3.196903 3.156660 3.125879 3.249524 3.259032 3.064106 3.093748 2.871461 2.671196 2.642337 2.929327 2.712363 2.929852 3.257665 2.890917 3.117192 2.693758 2.970901 2.797344 3.153964 2.661376 3.054716 2.800168 2.690908 4.932103 6.288593 6.304134 6.448000 11.803183 11.523281 11.529578 13.818198 13.852840 13.843709 13.842038 13.790823 13.789637 25.410424 29.526596 29.689716 57.396572 57.414136 57.386739 57.393985 57.405274 57.384108 57.374646 105.849870 135.442838 135.439419 135.434965 431.444189 494.961125 495.153495 1.780067684977D+03 PT2608.300S 2017-10-11T03:30:05.000+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 26 27 28 S S P F F F O C C C C C C C H H H H H H H H H H H H H H 0.020916 -0.188844 0.367709 -0.122226 -0.141990 -0.136924 -0.398571 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73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.09867 -88.06403 -76.47781 -24.31939 -24.31862 -24.31834 -18.80945 -10.16441 -10.00604 -9.94453 -9.94125 -9.90768 -9.88838 -9.88590 -7.69908 -7.66455 -6.45016 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27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74112 1.22722 0.97923 1.00769 1.07596 0.91460 1.80078 1.79633 1.79588 0.21088 0.21203 0.21191 0.72298 0.65759 0.65723 0.71668 0.68411 0.59461 0.74114 1.22723 0.97882 1.00930 1.07852 0.93672 1.80071 1.79617 1.79613 0.21144 0.21248 0.21216 0.71531 0.65328 0.65805 0.79587 0.70186 0.68873 0.74237 1.22712 0.95643 1.02524 0.99584 0.66512 1.82691 1.82956 1.83122 0.16668 0.16499 0.16396 0.51071 0.55628 0.59013 0.42293 0.48675 0.39051 1.13104 0.86123 1.03322 0.90985 1.39236 1.20266 1.31364 0.48673 0.37143 0.44408 1.13104 0.86124 1.03150 0.91209 1.13136 1.40682 1.36822 0.35396 0.49744 0.47842 1.13103 0.86125 1.03042 0.91438 1.29126 1.41413 1.20292 0.43720 0.50208 0.38774 1.13252 0.85928 0.94733 0.93655 0.95542 1.28277 1.13596 0.23814 0.50537 0.43048 1.17451 0.81405 0.72346 0.70881 0.85262 0.92791 0.76695 0.09732 0.18316 0.08492 1.17431 0.81426 0.72477 0.61559 0.85600 0.88514 0.91084 0.06481 0.14017 0.16069 1.17425 0.81431 0.72560 0.68016 0.90542 0.91786 0.88486 0.18696 0.20332 0.14459 1.17425 0.81438 0.72425 0.68733 0.88911 0.90861 0.90802 0.16716 0.19851 0.19786 1.17418 0.81433 0.71497 0.82221 0.94943 0.92888 0.86484 0.24282 0.20744 0.16051 1.17434 0.81426 0.75018 0.61929 0.80163 0.89053 0.92702 0.08059 0.10623 0.17506 1.17496 0.81386 0.83921 0.22653 0.67840 0.85134 0.73634 0.07606 0.07833 0.07952 0.50581 0.20176 0.51135 0.27194 0.51043 0.27940 0.50813 0.28150 0.50766 0.23100 0.50748 0.26660 0.50908 0.26315 0.51069 0.27261 0.50982 0.27554 0.50019 0.22151 0.49971 0.21841 0.49842 0.20084 0.50519 0.21760 0.50895 0.25677 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 26 27 28 S S P F F F O C C C C C C C H H H H H H H H H H H H H H -0.006843 -0.213915 0.447247 -0.146227 -0.172100 -0.172420 -0.423818 -0.333714 -0.346574 -0.637335 -0.669476 -0.879621 -0.339122 0.445449 0.292428 0.216712 0.210176 0.210369 0.261345 0.225922 0.227769 0.216699 0.214634 0.278308 0.281880 0.300745 0.277210 0.234274 0.00000 -6.62949231e-02 -2.90471201e-01 -5.89150783e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1685 -0.7383 -1.4975 1.6781 -100.7741 -108.8870 -108.4762 12.5202 -0.1640 12.1984 5.2717 -2.8413 -2.4304 12.5202 -0.1640 12.1984 -125.6003 83.1710 65.9943 -52.1765 21.8711 40.5299 -41.4764 19.4229 1.6162 -0.7725 -3397.4116 -1613.4076 -916.7552 46.0485 -291.8606 -15.6200 71.4207 -263.3931 52.8843 -829.1658 -738.6348 -405.6616 31.4882 -88.7796 -11.4382 0 -1786.3153597 2.221E-9 3.15E-5 3.9193517,-2.1124054,-1.8069464,9.3084308,-0.1219524,9.0691916 C01 [X(C7H14F3O1P1S2)] -0.0662949 -0.2904712 -0.5891508 @ 0.000055846 -0.000056696 0.000012852 0.000021551 -0.000003137 0.000034645 -0.000025577 0.000095520 -0.000024118 -0.000022052 -0.000062136 -0.000062185 0.000027193 0.000002950 0.000013892 -0.000067033 -0.000020088 0.000083661 0.000014422 -0.000007944 -0.000034231 -0.000005677 -0.000036261 0.000032841 -0.000024144 -0.000012001 -0.000015018 0.000024056 -0.000004684 -0.000039364 -0.000010227 -0.000010983 0.000005241 0.000017366 0.000063231 0.000037549 -0.000083336 -0.000030576 0.000005023 0.000081447 0.000108151 -0.000036130 0.000006121 0.000012140 -0.000009534 0.000008838 -0.000006852 -0.000006401 -0.000002168 0.000009259 0.000010641 -0.000010289 0.000000091 0.000011945 -0.000012569 0.000003575 0.000002485 -0.000001515 0.000020423 0.000001679 -0.000003698 -0.000010819 -0.000013480 0.000001019 0.000000572 -0.000002827 -0.000001034 -0.000006597 0.000009406 0.000001909 -0.000011502 -0.000001761 -0.000008470 -0.000008231 -0.000006735 -0.000005037 -0.000016383 -0.000001103 0.000019623 -0.000002745 -0.000014417 0.000003438 -0.000008276 0.000005446 252.1732705999999 AuxInfo=1/0/N:11,10,12,9,13,8,14,4,5,6,7,3,2,1/E:(8,9,10)/CRV:12.4,13.1/rA:28SS1P4FFFOCCCCCCCHHHHHHHHHHHHHH/rB:;s1s2;;;;s3;s1;s8;s8;s9;s3;s7;s4s5s6s13;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000185087 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C7H14F3OPS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.1732705999999 0 1 AuxInfo=1/0/N:11,10,12,9,13,8,14,4,5,6,7,3,2,1/E:(8,9,10)/CRV:12.4,13.1/rA:28SS1P4FFFOCCCCCCCHHHHHHHHHHHHHH/rB:;s1s2;;;;s3;s1;s8;s8;s9;s3;s7;s4s5s6s13;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17926.inp" -scrdir="/scratch/" chk=000185087-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 000185087 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 32 32 31 19 19 19 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 18.9984033 18.9984033 18.9984033 15.9949146 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 1.0078250 0 0 1 1 1 1 0 0 0 0 0 0 0 0 1 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 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| 0.000198 0.000057 0.083527 0.029015 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.314184e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1394.7120431519 192 428 192 69 69 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 28 28 28 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 0 0 0 252.1732705999999 AuxInfo=1/0/N:11,10,12,9,13,8,14,4,5,6,7,3,2,1/E:(8,9,10)/CRV:12.4,13.1/rA:28SS1P4FFFOCCCCCCCHHHHHHHHHHHHHH/rB:;s1s2;;;;s3;s1;s8;s8;s9;s3;s7;s4s5s6s13;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.692698 0.000000 2.273675 2.064884 0.000000 4.025050 5.811819 4.137571 0.000000 5.363874 6.740020 4.934153 2.272524 0.000000 3.370423 5.548947 3.507977 2.270142 2.272086 0.000000 3.270152 3.127684 1.804058 2.917137 3.714334 3.085203 0.000000 1.934381 3.624421 3.182951 4.818971 6.616417 4.954285 3.949566 0.000000 2.813601 4.974505 4.567784 5.849082 7.712247 5.900471 5.422925 1.544684 0.000000 2.847600 4.083098 3.629684 4.135699 6.185542 4.972470 3.662429 1.536004 2.577419 0.000000 3.300984 5.278286 5.011242 6.955009 8.582290 6.556199 6.250261 2.602649 1.542717 3.967475 0.000000 3.244646 3.350877 1.869160 4.862634 4.861224 3.379251 2.937924 4.726190 5.882936 5.358209 5.999268 0.000000 4.102653 4.435144 2.882768 2.460679 2.410731 2.456630 1.449760 5.128021 6.497764 4.788228 7.316388 3.234354 0.000000 4.005463 5.485429 3.645461 1.400239 1.421377 1.419176 2.506068 5.206444 6.347855 4.837098 7.227920 3.891641 1.534194 0.000000 2.454163 2.842206 3.012559 5.510038 7.148913 5.526761 4.037790 1.107426 2.193728 2.190080 2.785325 4.597259 5.363600 5.728309 0.000000 2.961111 5.752275 4.997677 5.515911 7.418922 5.622282 5.652706 2.180753 1.108011 2.842434 2.191464 6.195186 6.542858 6.133413 3.101423 0.000000 3.789525 5.394878 5.298049 6.452723 8.450397 6.791881 6.015359 2.135952 1.109620 2.711690 2.179701 6.772036 7.169411 7.085155 2.566076 1.772007 0.000000 3.840270 4.555300 4.520932 5.067662 7.168431 6.066425 4.546264 2.171329 2.829959 1.107376 4.229596 6.314703 5.727902 5.852500 2.550703 3.217850 2.505824 0.000000 3.033497 3.525582 3.091620 3.677688 5.588729 4.635271 2.776045 2.195904 3.537262 1.103334 4.789279 4.886115 3.962989 4.260897 2.523005 3.845982 3.735942 1.789538 0.000000 3.043643 5.004344 4.176488 3.623248 5.810883 4.664981 3.979174 2.190297 2.839732 1.104496 4.316094 5.737454 4.838604 4.548867 3.110541 2.657611 3.050641 1.794899 1.788313 0.000000 2.889276 5.260418 4.694378 6.717683 8.127041 5.981445 6.045972 2.908451 2.199438 4.357543 1.104258 5.374841 6.977367 6.824539 3.144134 2.557374 3.107419 4.853669 5.056893 4.616429 0.000000 4.281458 6.358872 6.101389 7.770387 9.451299 7.411700 7.291919 3.549146 2.191762 4.760989 1.104975 7.040533 8.322058 8.127359 3.801416 2.534643 2.509335 4.890620 5.683042 4.982270 1.788189 0.000000 3.718632 4.834407 4.986670 7.486869 9.059428 7.077291 6.358634 2.853312 2.196346 4.250239 1.105766 6.010386 7.543039 7.671419 2.587727 3.113902 2.547360 4.390611 4.946196 4.835852 1.784560 1.788307 0.000000 4.246873 3.531528 2.462219 5.311469 4.996293 3.969100 3.136902 5.572567 6.828656 6.060876 6.981535 1.101918 3.260014 4.214591 5.339488 7.188714 7.653811 6.968424 5.433530 6.492857 6.407593 8.043446 6.902452 0.000000 3.258448 4.289870 2.479652 4.384967 4.160875 2.541942 3.155714 4.997850 6.048400 5.558150 6.224798 1.101124 3.058359 3.315329 5.101716 6.165201 7.009480 6.599503 5.151825 5.728062 5.506405 7.205355 6.421034 1.818463 0.000000 3.411946 3.505822 2.434001 5.775795 5.868366 4.185774 3.877317 4.853031 5.830540 5.756265 5.662347 1.100953 4.316112 4.881090 4.610884 6.223644 6.748883 6.659059 5.434941 6.203438 4.957634 6.667973 5.585863 1.794239 1.797986 0.000000 5.031964 4.957550 3.728773 2.750284 2.592722 3.372079 2.037341 5.806354 7.216455 5.220935 8.151305 4.213984 1.103203 2.143841 6.015447 7.267820 7.776263 6.043441 4.284328 5.262763 7.904968 9.151915 8.347779 4.064175 4.118354 5.299646 0.000000 4.510254 4.617934 3.068459 3.371937 2.655140 2.654658 2.147729 5.765861 7.115379 5.652163 7.749060 2.772338 1.107289 2.142629 5.898954 7.201807 7.867877 6.615996 4.858659 5.764240 7.289629 8.775910 7.924202 2.554442 2.559712 3.866659 1.796848 0.000000 C7H14F3OPS2 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 0 0 0 252.1732705999999 AuxInfo=1/0/N:11,10,12,9,13,8,14,4,5,6,7,3,2,1/E:(8,9,10)/CRV:12.4,13.1/rA:28SS1P4FFFOCCCCCCCHHHHHHHHHHHHHH/rB:;s1s2;;;;s3;s1;s8;s8;s9;s3;s7;s4s5s6s13;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6074032 0.3023339 0.2500114 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= 7750 NPrTT= 36918 LenC2= 6833 LenP2D= 20546. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 5.13D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 185 185 185 186 186 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1785.87808105433 -1786.01499277497 -0.136911720640 -1786.12830044978 -0.113307674805 -1784.85689336297 1.271407086805 -1786.17917666138 -1.322283298409 -1786.21447931516 -0.035302653780 -1786.30310785707 -0.088628541909 -1786.31442600731 -0.011318150246 -1786.31504865188 -0.000622644561 -1786.31513353849 -0.000084886612 -1786.31513855545 -0.000005016961 -1786.31542004732 -0.000281491868 -1786.31542044032 -0.000000392999 -1786.31542034884 0.000000091472 -1786.31542071579 -0.000000366944 -1786.31542075955 -0.000000043762 -1786.31542076006 -0.000000000514 -1786.31542076025 -0.000000000182 -1786.31542076028 -0.000000000035 -1786.31542076027 0.000000000006 -1786.31542076 20 1.780067497296e+03 -7.019826061728e+03 2.058731100520e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378906. IVT= 131818 IEndB= 131818 NGot= 402653184 MDV= 230868711 LenX= 230868711 LenY= 230831406 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= 18528 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175255503. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.76D-15 1.15D-09 XBig12= 3.63D+02 1.06D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.76D-15 1.15D-09 XBig12= 1.25D+02 1.84D+00. 84 vectors produced by pass 2 Test12= 9.76D-15 1.15D-09 XBig12= 5.98D-01 1.07D-01. 84 vectors produced by pass 3 Test12= 9.76D-15 1.15D-09 XBig12= 1.89D-04 1.73D-03. 52 vectors produced by pass 4 Test12= 9.76D-15 1.15D-09 XBig12= 2.03D-08 1.46D-05. 5 vectors produced by pass 5 Test12= 9.76D-15 1.15D-09 XBig12= 1.96D-12 2.62D-07. 3 vectors produced by pass 6 Test12= 9.76D-15 1.15D-09 XBig12= 7.51D-16 5.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 396 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.584 -9.639 151.391 -8.828 -5.552 123.299 275.565 11.787 325.064 -33.763 -63.744 247.197 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1255.400S 2017-10-11T03:35:25.000+02:00 -88.09867 -88.06404 -76.47782 -24.31939 -24.31862 -24.31834 -18.80946 -10.16441 -10.00604 -9.94453 -9.94125 -9.90767 -9.88838 -9.88590 -7.69908 -7.66455 -6.45016 -5.72248 -5.71781 -5.70847 -5.69108 -5.67718 -5.67688 -4.66749 -4.66632 -4.66442 -1.20433 -1.12892 -1.12612 -0.96094 -0.75933 -0.74033 -0.71598 -0.67271 -0.65662 -0.63723 -0.61453 -0.57280 -0.54734 -0.53523 -0.53102 -0.51080 -0.49511 -0.46327 -0.44267 -0.42840 -0.41082 -0.40557 -0.40409 -0.40181 -0.39338 -0.38547 -0.37758 -0.37268 -0.36901 -0.36741 -0.35849 -0.35536 -0.33978 -0.33030 -0.31051 -0.30788 -0.30296 -0.29727 -0.28116 -0.26488 -0.22709 -0.21232 -0.20857 -0.10141 -0.05432 -0.02311 -0.01373 0.00404 0.02415 0.02573 0.03239 0.07935 0.09175 0.09821 0.10762 0.11052 0.11848 0.12509 0.12900 0.14197 0.14775 0.15146 0.16656 0.16767 0.17075 0.17808 0.19022 0.19354 0.19634 0.21260 0.22489 0.23345 0.24776 0.25392 0.26267 0.27121 0.27879 0.28166 0.30002 0.31129 0.31769 0.32428 0.33598 0.34053 0.35109 0.38247 0.39121 0.41420 0.42815 0.43814 0.46499 0.47752 0.48274 0.51307 0.53069 0.54405 0.56433 0.60455 0.62130 0.64164 0.64666 0.67455 0.69781 0.73157 0.74283 0.74693 0.77839 0.80188 0.81048 0.83820 0.85267 0.87582 0.89472 0.90547 0.95157 0.95409 0.96519 0.98060 1.00816 1.02725 1.05060 1.05207 1.06986 1.08748 1.08877 1.09556 1.10926 1.11497 1.13274 1.13807 1.16172 1.17812 1.20786 1.21679 1.25970 1.34147 1.58306 1.77416 1.82516 2.09664 4.59687 4.66010 4.74293 5.12679 5.13202 5.15294 5.16909 5.21356 5.27852 6.25543 7.27548 7.37549 22.21991 22.47366 22.49024 22.54236 22.60115 22.63786 22.65185 41.44610 52.88625 52.90284 53.01744 166.62750 191.46317 191.60410 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 26 27 28 S S P F F F O C C C C C C C H H H H H H H H H H H H H H -0.006811 -0.213860 0.446983 -0.146205 -0.172094 -0.172411 -0.423773 -0.333687 -0.346449 -0.637405 -0.669550 -0.879579 -0.338991 0.445399 0.292411 0.216690 0.210149 0.210385 0.261369 0.225947 0.227771 0.216715 0.214654 0.278307 0.281884 0.300749 0.277171 0.234232 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 S S P F F F O C C C C C C C -0.006811 -0.213860 0.446983 -0.146205 -0.172094 -0.172411 -0.423773 -0.041276 0.080390 0.060295 -0.010410 -0.018639 0.172412 0.445399 0.00000 -2.06430738e-01 2.03211338e-01 5.93231480e-01 1.65583851e+02 -9.63942902e+00 1.51391069e+02 -8.82793821e+00 -5.55166802e+00 1.23299260e+02 -0.0018 -0.0012 0.0008 6.7704 12.9565 15.2012 24.4650 35.4246 44.4977 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 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|A|A|A|A|A|A|A|A|A 23.4444 35.3419 44.3827 47.5354 71.2667 97.0462 104.5161 123.4746 154.1272 175.2775 179.9245 198.8193 205.0794 218.7537 225.2599 234.0135 249.8261 270.5676 324.5142 330.5649 355.5794 392.7603 402.2048 442.7961 459.4333 463.6052 519.9532 552.7575 567.9657 599.6725 707.3808 746.0892 785.9694 838.6836 889.8811 945.7482 961.7424 968.7717 1000.3214 1006.6292 1015.0185 1036.3394 1081.3895 1091.5835 1114.1618 1160.8907 1203.0300 1235.7859 1265.9939 1283.4078 1290.9601 1336.1387 1342.8704 1362.7727 1391.9083 1398.2551 1427.2281 1439.5866 1446.2154 1457.9993 1468.9958 1473.3483 1475.4378 1483.9854 2971.5128 2979.0955 2983.1655 3001.1842 3004.8435 3015.4060 3027.7610 3074.6223 3079.2715 3086.0815 3086.5604 3097.0652 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