Gaussian 09 GINC-KIMIK2074 CBGUSER 000291973 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 160.08319999999998 0 1 AuxInfo=1/0/N:12,7,8,11,5,6,10,9,2,4,3,1/E:(2,3)/CRV:7.3,8.3,10.1,11.1/rA:26OOO1O1CCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s3s6;s2s4s6;s1;s11;s5;s6;s7;s7;s7;s8;s8;s8;s11;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12321.inp" -scrdir="/scratch/" chk=000291973.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 000291973 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 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 11 11 11 12 12 12 9 11 10 26 9 10 6 7 8 13 9 10 14 15 16 17 18 19 20 12 21 22 23 24 25 1.3719 1.4659 1.3794 0.9952 1.2053 1.2047 1.561 1.5269 1.5295 1.1213 1.5191 1.51 1.1311 1.0948 1.0985 1.1013 1.097 1.1003 1.0942 1.5133 1.1056 1.1046 1.0968 1.1008 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 6 6 6 7 7 8 5 5 5 9 9 10 5 5 5 15 15 16 5 5 5 18 18 19 1 1 3 2 2 4 1 1 1 12 12 21 11 11 11 23 23 24 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 26 7 8 13 8 13 13 9 10 14 10 14 14 15 16 17 16 17 17 18 19 20 19 20 20 3 6 6 4 6 6 12 21 22 21 22 22 23 24 25 24 25 25 118.1218 112.8216 111.6042 109.787 106.4301 111.2608 108.9322 108.6638 109.487 112.9658 107.9417 111.0507 108.095 107.1132 111.4233 112.2122 111.5324 107.6185 107.1273 106.6387 110.8835 111.4711 112.444 106.5503 107.3179 107.8941 123.1621 107.3579 129.4673 119.6311 108.7548 131.5547 109.9398 100.5612 108.3737 113.4343 112.8055 110.9408 111.4148 111.25 111.7072 107.3054 107.6878 107.2474 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 9 9 9 26 26 7 7 7 8 8 8 13 13 13 6 6 6 8 8 8 13 13 13 6 6 6 7 7 7 13 13 13 5 5 10 10 14 14 5 5 9 9 14 14 1 1 1 21 21 21 22 22 22 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 9 9 11 11 11 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 3 6 12 21 22 4 6 9 10 14 9 10 14 9 10 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 1 3 1 3 1 3 2 4 2 4 2 4 23 24 25 23 24 25 23 24 25 0.3814 -178.4332 76.7022 -163.4308 -47.0064 3.5973 -178.8892 66.1316 -58.1858 -176.4242 -170.0229 65.6598 -52.5786 -52.5929 -176.9103 64.8513 -173.2775 -52.5188 67.0592 63.7128 -175.5285 -55.9505 -56.0549 64.7038 -175.7182 177.837 -63.6285 57.6838 -58.1172 60.4173 -178.2704 61.8097 -179.6558 -58.3435 101.7978 -76.9168 -132.7741 48.5113 -15.5503 165.7351 -176.538 0.5735 60.0045 -122.884 -57.8172 119.2943 171.634 -68.6732 51.1431 59.9338 179.6266 -60.5571 -67.2821 52.4107 172.227 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 156 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 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 25494 LenC2= 4793 LenP2D= 16429. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 2.99D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00357 0.00398 0.00437 0.00450 0.00724 0.00785 0.01959 0.02144 0.03575 0.03770 0.04271 0.04506 0.04752 0.05070 0.05105 0.05396 0.05461 0.05505 0.05556 0.05632 0.05673 0.05729 0.05808 0.06930 0.11666 0.13776 0.14836 0.15718 0.15945 0.16000 0.16003 0.16015 0.16026 0.16052 0.16072 0.16359 0.17101 0.17700 0.18937 0.20013 0.21291 0.23882 0.25189 0.25401 0.25786 0.26610 0.29016 0.29604 0.30112 0.30530 0.30782 0.31282 0.31757 0.33044 0.33103 0.33239 0.33571 0.33693 0.33919 0.34000 0.34049 0.34102 0.34283 0.34709 0.34912 0.36619 0.47235 0.48726 0.50694 0.87637 1.02272 RFO step: Lambda=-1.86529203D-08. 1 2 0.00098860 0.00000054 0.00000042 0.00000003 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 A42 A43 A44 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 2.63589 2.83246 2.64849 1.88150 2.36223 2.35707 2.96487 2.92298 2.92415 2.09516 2.89879 2.88759 2.09069 2.08870 2.08893 2.08340 2.08861 2.08591 2.09151 2.89263 2.08150 2.08623 2.08970 2.08431 2.08572 2.03259 1.90937 1.97774 1.93290 1.82607 1.94659 1.88904 1.88476 1.93385 2.00295 1.88391 1.90489 1.86340 1.86853 1.91417 1.95320 1.93408 1.88201 1.89281 1.88578 1.91862 1.93754 1.94825 1.88281 1.88051 1.89400 2.16349 1.90859 2.21067 2.12875 1.91270 2.24162 1.93154 1.80518 1.89093 1.95881 1.94588 1.92560 1.91352 1.93525 1.93710 1.88598 1.88787 1.90278 0.03705 -3.07480 1.50253 -2.67952 -0.63584 0.07420 -3.08237 1.01883 -1.14817 3.05340 -3.06173 1.05445 -1.02716 -1.03516 3.08102 0.99941 -3.07712 -0.98927 1.11688 1.01073 3.09858 -1.07845 -1.06017 1.02768 3.13382 3.01705 -1.18433 0.93130 -1.04626 1.03554 -3.13201 1.02720 3.10901 -1.05855 1.30649 -1.80435 -2.75473 0.41761 -0.74069 2.43165 -2.87119 0.25419 1.22974 -1.92807 -0.78100 2.34437 3.05898 -1.14317 0.97444 1.05214 3.13318 -1.03240 -1.11821 0.96282 3.08043 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00002 0.00006 0.00002 0.00002 -0.00003 -0.00008 0.00001 0.00000 0.00004 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00003 -0.00009 0.00006 -0.00007 0.00006 -0.00002 0.00003 -0.00006 0.00006 -0.00003 -0.00001 0.00006 -0.00004 -0.00005 -0.00004 -0.00004 0.00003 0.00005 0.00000 0.00001 0.00001 -0.00003 -0.00003 0.00001 0.00003 0.00002 -0.00004 0.00003 0.00000 -0.00008 0.00005 0.00002 0.00001 0.00002 0.00003 -0.00002 -0.00003 -0.00001 -0.00007 0.00001 0.00000 0.00003 -0.00001 0.00004 -0.00023 -0.00015 -0.00065 -0.00065 -0.00064 -0.00005 -0.00020 0.00034 0.00023 0.00033 0.00031 0.00020 0.00029 0.00024 0.00013 0.00022 0.00012 0.00013 0.00014 0.00019 0.00020 0.00020 0.00025 0.00026 0.00027 0.00008 0.00008 0.00005 0.00009 0.00008 0.00006 0.00007 0.00007 0.00005 0.00068 0.00076 0.00073 0.00081 0.00068 0.00076 -0.00057 -0.00074 -0.00068 -0.00085 -0.00064 -0.00081 -0.00027 -0.00027 -0.00021 -0.00029 -0.00029 -0.00023 -0.00024 -0.00023 -0.00017 -0.00008 0.00005 -0.00006 -0.00003 -0.00002 0.00002 0.00002 0.00005 -0.00003 -0.00003 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00003 -0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00007 0.00009 -0.00012 0.00012 -0.00002 0.00001 -0.00001 0.00001 -0.00004 0.00007 0.00002 0.00001 -0.00001 -0.00005 0.00008 0.00000 0.00001 -0.00008 -0.00005 0.00004 -0.00010 0.00005 0.00002 0.00005 -0.00001 -0.00001 0.00006 0.00002 -0.00007 0.00007 -0.00009 0.00002 0.00001 0.00004 -0.00004 -0.00002 -0.00002 0.00004 -0.00001 0.00006 -0.00004 0.00001 -0.00001 -0.00001 -0.00016 -0.00028 -0.00070 -0.00069 -0.00065 0.00016 0.00018 0.00021 0.00018 0.00018 0.00024 0.00020 0.00021 0.00029 0.00026 0.00027 -0.00028 -0.00033 -0.00027 -0.00037 -0.00041 -0.00036 -0.00038 -0.00042 -0.00037 -0.00028 -0.00025 -0.00022 -0.00033 -0.00030 -0.00026 -0.00033 -0.00030 -0.00027 -0.00026 -0.00038 -0.00019 -0.00032 -0.00026 -0.00038 -0.00011 -0.00010 -0.00012 -0.00010 -0.00008 -0.00006 -0.00049 -0.00044 -0.00044 -0.00053 -0.00048 -0.00048 -0.00055 -0.00050 -0.00050 -0.00003 0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00005 0.00007 -0.00003 0.00001 -0.00002 0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00010 0.00000 -0.00006 0.00005 0.00005 0.00000 0.00001 -0.00005 0.00002 0.00004 0.00001 0.00007 -0.00005 -0.00011 0.00003 -0.00004 0.00003 -0.00003 -0.00005 0.00005 -0.00008 0.00002 -0.00001 0.00006 0.00002 0.00001 0.00002 0.00005 -0.00007 -0.00001 -0.00004 0.00004 0.00002 0.00005 0.00000 -0.00003 -0.00005 0.00002 -0.00008 0.00006 -0.00004 0.00005 -0.00003 0.00004 -0.00039 -0.00043 -0.00135 -0.00134 -0.00129 0.00011 -0.00002 0.00055 0.00041 0.00051 0.00054 0.00040 0.00050 0.00053 0.00039 0.00049 -0.00016 -0.00019 -0.00014 -0.00018 -0.00021 -0.00016 -0.00012 -0.00016 -0.00010 -0.00020 -0.00018 -0.00016 -0.00024 -0.00021 -0.00020 -0.00026 -0.00023 -0.00022 0.00042 0.00038 0.00054 0.00050 0.00042 0.00038 -0.00069 -0.00084 -0.00080 -0.00095 -0.00072 -0.00087 -0.00076 -0.00071 -0.00065 -0.00081 -0.00077 -0.00070 -0.00078 -0.00074 -0.00067 2.63585 2.83249 2.64849 1.88150 2.36223 2.35706 2.96482 2.92305 2.92412 2.09516 2.89877 2.88759 2.09072 2.08869 2.08893 2.08339 2.08860 2.08589 2.09151 2.89261 2.08151 2.08622 2.08969 2.08431 2.08573 2.03269 1.90938 1.97768 1.93295 1.82612 1.94658 1.88905 1.88470 1.93386 2.00299 1.88393 1.90496 1.86335 1.86842 1.91420 1.95317 1.93411 1.88199 1.89276 1.88583 1.91853 1.93755 1.94823 1.88287 1.88053 1.89401 2.16352 1.90864 2.21060 2.12875 1.91266 2.24166 1.93156 1.80523 1.89093 1.95878 1.94583 1.92563 1.91344 1.93531 1.93706 1.88603 1.88785 1.90281 0.03666 -3.07523 1.50118 -2.68087 -0.63713 0.07431 -3.08239 1.01938 -1.14776 3.05391 -3.06119 1.05485 -1.02666 -1.03463 3.08141 0.99990 -3.07728 -0.98946 1.11674 1.01055 3.09837 -1.07861 -1.06030 1.02752 3.13372 3.01685 -1.18451 0.93114 -1.04651 1.03533 -3.13221 1.02694 3.10878 -1.05876 1.30691 -1.80397 -2.75420 0.41811 -0.74027 2.43204 -2.87187 0.25335 1.22894 -1.92902 -0.78172 2.34350 3.05822 -1.14388 0.97379 1.05133 3.13241 -1.03310 -1.11900 0.96209 3.07975 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000008 0.004963 0.000989 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.199643e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 11 11 11 12 12 12 9 11 10 26 9 10 6 7 8 13 9 10 14 15 16 17 18 19 20 12 21 22 23 24 25 1.3949 1.4989 1.4015 0.9956 1.25 1.2473 1.5689 1.5468 1.5474 1.1087 1.534 1.528 1.1063 1.1053 1.1054 1.1025 1.1052 1.1038 1.1068 1.5307 1.1015 1.104 1.1058 1.103 1.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 10 6 6 6 7 7 8 5 5 5 9 9 10 5 5 5 15 15 16 5 5 5 18 18 19 1 1 3 2 2 4 1 1 1 12 12 21 11 11 11 23 23 24 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 26 7 8 13 8 13 13 9 10 14 10 14 14 15 16 17 16 17 17 18 19 20 19 20 20 3 6 6 4 6 6 12 21 22 21 22 22 23 24 25 24 25 25 116.4591 109.3991 113.316 110.7468 104.6262 111.5311 108.234 107.9885 110.8013 114.7603 107.9404 109.1423 106.765 107.0587 109.6738 111.9103 110.8147 107.8314 108.4499 108.0475 109.9286 111.0126 111.6263 107.8773 107.7453 108.5182 123.959 109.3541 126.6622 121.9686 109.5896 128.4352 110.6692 103.4293 108.3424 112.2317 111.4908 110.3288 109.6367 110.8816 110.9878 108.0586 108.1672 109.0211 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 9 9 9 26 26 7 7 7 8 8 8 13 13 13 6 6 6 8 8 8 13 13 13 6 6 6 7 7 7 13 13 13 5 5 10 10 14 14 5 5 9 9 14 14 1 1 1 21 21 21 22 22 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 9 9 11 11 11 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 3 6 12 21 22 4 6 9 10 14 9 10 14 9 10 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 1 3 1 3 1 3 2 4 2 4 2 4 23 24 25 23 24 25 23 24 2.1228 -176.1731 86.0884 -153.5253 -36.4312 4.2512 -176.6069 58.3748 -65.7853 174.947 -175.4243 60.4156 -58.8521 -59.3104 176.5295 57.2618 -176.3059 -56.6808 63.9926 57.9107 177.5358 -61.7908 -60.7435 58.8816 179.5549 172.8642 -67.8571 53.3598 -59.9466 59.3322 -179.4509 58.8542 178.1329 -60.6502 74.8566 -103.3814 -157.8345 23.9275 -42.4386 139.3234 -164.5069 14.5638 70.4589 -110.4704 -44.7481 134.3226 175.2666 -65.4987 55.8311 60.2833 179.518 -59.1522 -64.0689 55.1657 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.08319999999998 AuxInfo=1/0/N:12,7,8,11,5,6,10,9,2,4,3,1/E:(2,3)/CRV:7.3,8.3,10.1,11.1/rA:26OOO1O1CCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s3s6;s2s4s6;s1;s11;s5;s6;s7;s7;s7;s8;s8;s8;s11;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.577170 0.000000 2.268011 3.327505 0.000000 4.638300 2.235498 3.823112 0.000000 3.265959 3.753205 3.207059 2.966968 0.000000 2.330947 2.349934 2.467442 2.478834 1.561024 0.000000 4.135477 4.317353 3.177526 3.039539 1.526896 2.554093 0.000000 4.450937 4.282240 4.645760 3.149018 1.529461 2.528343 2.522757 0.000000 1.371883 2.847840 1.205318 3.515706 2.515291 1.519124 3.055778 3.855761 0.000000 3.508743 1.379436 3.018250 1.204718 2.560496 1.509957 3.037146 3.077768 2.497108 0.000000 1.465925 4.685331 2.736934 5.894343 4.543977 3.721849 5.177839 5.830963 2.434508 4.784265 0.000000 2.439692 5.786653 3.146219 6.574418 4.725704 4.375682 5.126083 6.099818 3.099293 5.590075 1.513300 0.000000 3.005543 4.512032 3.395870 4.051673 1.121256 2.164288 2.167848 2.166578 2.650326 3.487583 4.134904 4.079836 0.000000 2.314099 2.568615 3.303396 3.148769 2.191795 1.131087 3.511646 2.690419 2.157418 2.136459 3.773374 4.599621 2.507726 0.000000 4.936291 5.385246 4.092185 3.964071 2.179679 3.512905 1.094755 2.817941 3.993294 4.075146 5.902827 5.619100 2.490577 4.349857 0.000000 3.833147 4.384161 2.441606 3.480288 2.192354 2.771174 1.098543 3.491472 2.690749 3.299911 4.630743 4.472535 2.560257 3.823663 1.770114 0.000000 4.786675 4.090427 3.596857 2.371129 2.186034 2.876851 1.101333 2.761303 3.567965 2.778393 5.884670 6.000889 3.099685 3.863414 1.766795 1.764251 0.000000 5.247642 5.340803 5.364637 4.003141 2.176851 3.494841 2.766973 1.096952 4.673318 4.081570 6.545184 6.598003 2.519021 3.705355 2.616500 3.802106 3.075316 0.000000 5.026353 3.998125 4.935435 2.485635 2.186760 2.815083 2.795409 1.100313 4.249952 2.779623 6.438538 6.840547 3.098580 3.072188 3.202167 3.789727 2.580582 1.761145 0.000000 4.417831 4.413859 5.105845 3.727021 2.194164 2.778649 3.489818 1.094196 4.126012 3.445756 5.826880 6.219360 2.518194 2.469111 3.814908 4.354787 3.788018 1.764979 1.774206 0.000000 1.991356 5.132499 3.748862 6.545169 5.182042 4.300044 6.024191 6.306831 3.244443 5.376704 1.105635 2.200756 4.709224 4.063095 6.734793 5.592907 6.733747 7.044876 6.949036 6.114979 0.000000 2.095215 4.513065 2.554878 5.885013 5.039878 4.039629 5.481531 6.376242 2.624554 4.807517 1.104607 2.192276 4.827450 4.237224 6.300256 4.813412 6.044923 7.153600 6.839445 6.462867 1.820871 0.000000 3.398830 6.705561 4.033420 7.605656 5.818537 5.444424 6.159914 7.189790 4.116128 6.610955 2.169157 1.096849 5.146966 5.633191 6.611347 5.441667 7.029755 7.664171 7.937386 7.286474 2.563736 2.600205 0.000000 2.782450 5.696443 2.631027 6.208914 4.447666 4.249632 4.525091 5.921593 2.930456 5.354616 2.170133 1.100834 3.911087 4.734931 4.981949 3.722439 5.376605 6.360036 6.596832 6.233595 3.113705 2.508501 1.770102 0.000000 2.651006 6.132373 3.714866 6.736070 4.483486 4.399753 5.034751 5.729493 3.408626 5.779395 2.173250 1.097456 3.634445 4.500659 5.380839 4.555562 6.012397 6.113199 6.595243 5.769736 2.572225 3.105479 1.771709 1.769931 0.000000 4.540963 0.995173 4.055416 2.365427 4.533638 3.251882 4.925227 4.925298 3.755274 1.989500 5.572129 6.685372 5.386501 3.501743 5.981994 5.007234 4.498990 5.957049 4.446843 5.104206 6.021590 5.282312 7.573301 6.539395 7.084609 0.000000 1.3513465 0.6184611 0.5159766 -10.03307 -9.95822 -9.93555 -9.91686 -9.89293 -9.87853 -9.86757 -1.04232 -1.03324 -0.95317 -0.95258 -0.76437 -0.71029 -0.67747 -0.61574 -0.60993 -0.57272 -0.51737 -0.50494 -0.47779 -0.45211 -0.43045 -0.42042 -0.41180 -0.40490 -0.39584 -0.38734 -0.38099 -0.35797 -0.35124 -0.34534 -0.33408 -0.32908 -0.32432 -0.30452 -0.29667 -0.29503 -0.28871 -0.28146 -0.26116 -0.23804 -0.23215 -0.05382 -0.03782 0.03657 0.06466 0.08601 0.09500 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.80764 -18.80341 -18.77280 -18.76617 -10.04300 -10.03307 -9.95822 -9.93555 -9.91686 -9.89293 -9.87853 -9.86757 -1.04232 -1.03324 -0.95317 -0.95258 -0.76437 -0.71029 -0.67747 -0.61574 -0.60993 -0.57272 -0.51737 -0.50494 -0.47779 -0.45211 -0.43045 -0.42042 -0.41180 -0.40490 -0.39584 -0.38734 -0.38099 -0.35797 -0.35124 -0.34534 -0.33408 -0.32908 -0.32432 -0.30452 -0.29667 -0.29503 -0.28871 -0.28146 -0.26116 -0.23804 -0.23215 -0.05382 -0.03782 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-0.14462 -0.17288 -0.36372 -0.03684 -0.39087 -0.30383 -0.01232 -0.00226 -0.00379 -0.00012 0.00064 0.00156 -0.00008 -0.00144 -0.02225 -0.00357 0.01614 0.01331 0.00025 -0.00022 -0.00003 0.00013 -0.00061 0.00024 -0.00016 0.00171 0.00049 -0.00016 0.00019 0.00043 0.00854 -0.00738 0.00680 0.00202 -0.01580 0.00112 -0.02873 -0.02020 0.03487 -0.07198 -0.02990 0.05933 -0.01609 0.01557 -0.00990 -0.03273 0.02571 -0.02544 0.02208 -0.00202 0.02301 0.00331 0.00349 0.07248 -0.06281 -0.02841 0.01645 -0.01825 0.01810 -0.01307 0.04422 0.00355 0.00126 -0.03130 0.00771 -0.00202 -0.02597 1.34470 -0.24841 -0.04444 0.08899 -0.09754 0.05638 0.32632 -0.31962 0.37328 0.17773 -0.35049 -0.04211 0.04908 -0.32863 -0.00202 -0.23996 -0.07121 -0.06327 0.17978 0.09107 0.47282 -0.37072 0.13097 -0.28522 0.06472 0.07384 0.16583 -0.22932 -0.05968 0.22347 -0.19388 -0.17590 0.04306 -0.23823 0.00986 0.30470 -0.42507 0.09273 0.21731 -0.05243 0.15824 -0.24296 0.16539 -0.11231 -0.41584 -0.23363 -0.32651 -0.13188 0.33220 0.09110 0.17963 -0.29957 -0.03289 -0.11718 -0.33304 0.70031 0.90014 -1.01996 -0.40208 0.40407 -0.56892 -0.89361 0.27081 0.28560 0.79680 -0.14618 -0.27850 -0.02420 0.47628 0.16978 -0.13066 -0.26613 0.17465 0.03238 -0.00741 -0.04193 -0.05461 0.01372 0.05422 0.20453 0.31304 -0.11239 -0.35410 0.32295 0.13755 0.21356 0.39799 -0.01291 0.01869 0.04795 -0.02732 0.00862 0.05743 0.02456 0.03717 0.00011 0.00733 0.00034 -0.02054 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 26 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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|26 H 1S|2S 1.13236 0.85929 0.95033 0.88231 1.01827 1.23695 1.18472 0.18080 0.45372 0.35488 1.13231 0.85942 0.94923 0.88164 1.20568 1.02430 1.23602 0.42404 0.23144 0.47603 1.13244 0.85920 0.97339 0.83051 1.27985 1.03503 1.10121 0.40441 0.34194 0.24007 1.13245 0.85921 0.97396 0.83150 1.08040 1.28187 1.05181 0.23657 0.43252 0.31201 1.17434 0.81415 0.72479 0.56045 0.89972 0.83008 0.87835 0.08717 0.08166 0.00543 1.17424 0.81394 0.72255 0.65787 0.84691 0.88367 0.93333 0.04654 0.04278 0.14664 1.17418 0.81432 0.72064 0.70836 0.94436 0.93201 0.85881 0.25079 0.21964 0.12366 1.17421 0.81429 0.72472 0.69938 0.89371 0.91981 0.91274 0.17046 0.21840 0.20727 1.17454 0.81382 0.80480 0.22330 0.88373 0.76568 0.82907 0.04927 0.14520 0.07526 1.17459 0.81390 0.80693 0.23575 0.87928 0.82348 0.75962 0.13246 0.08819 0.14416 1.17442 0.81420 0.75287 0.59052 0.69012 0.93110 0.96761 0.04429 0.12515 0.16708 1.17419 0.81439 0.72771 0.67066 0.91624 0.89677 0.92367 0.19815 0.16336 0.20252 0.51226 0.27432 0.49450 0.22153 0.51503 0.27706 0.51216 0.23742 0.50798 0.23366 0.51356 0.26484 0.50977 0.23825 0.51646 0.27165 0.51489 0.26335 0.51132 0.26017 0.51046 0.26506 0.50874 0.23227 0.51071 0.26181 0.47068 0.15161 -1.6365 0.3207 -1.9983 2.6027 -67.2016 -66.2137 -76.3999 -2.8332 -0.9091 1.9809 2.7368 3.7247 -6.4615 -2.8332 -0.9091 1.9809 -39.1899 -55.0143 -6.6080 20.7668 -27.8411 -18.4042 4.6226 -8.6120 -1.6083 -0.7637 -1818.1909 -706.0315 -388.8309 -94.1883 -72.4405 -137.6673 -46.3544 -59.9604 -57.5429 -396.7997 -381.3556 -201.5062 1.1368 -21.5819 -27.4126 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 0 160.08319999999998 AuxInfo=1/0/N:12,7,8,11,5,6,10,9,2,4,3,1/E:(2,3)/CRV:7.3,8.3,10.1,11.1/rA:26OOO1O1CCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s3s6;s2s4s6;s1;s11;s5;s6;s7;s7;s7;s8;s8;s8;s11;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.014995 0.000000 2.335846 3.211323 0.000000 4.713972 2.317574 3.585350 0.000000 3.065046 3.801085 3.448047 3.009075 0.000000 2.390999 2.394840 2.491098 2.502053 1.568944 0.000000 3.780714 4.541143 3.470908 3.156366 1.546776 2.602916 0.000000 4.401847 4.245966 4.823523 3.216990 1.547394 2.564379 2.558083 0.000000 1.394851 2.969558 1.250040 3.452673 2.554221 1.533973 3.060799 3.920790 0.000000 3.683887 1.401523 2.859982 1.247307 2.608582 1.528045 3.207035 3.104537 2.495045 0.000000 1.498871 5.134307 2.778101 5.908944 4.395060 3.792234 4.790250 5.817530 2.460749 4.931409 0.000000 2.491864 6.163113 3.367407 6.442136 4.634761 4.491537 4.625305 6.124229 3.231970 5.671511 1.530715 0.000000 2.682941 4.513296 3.758647 4.072009 1.108709 2.137595 2.166783 2.164097 2.714128 3.498917 3.934927 4.084714 0.000000 2.481386 2.504483 3.239783 3.228535 2.180580 1.106346 3.530493 2.768996 2.134508 2.133254 3.950387 4.876042 2.414989 0.000000 4.544588 5.571487 4.498338 4.060466 2.182967 3.550078 1.105294 2.783443 4.041851 4.215561 5.486322 5.102291 2.500942 4.345670 0.000000 3.377875 4.754332 2.880948 3.673254 2.211452 2.856943 1.105415 3.529874 2.715116 3.564107 4.098421 3.751575 2.522476 3.835752 1.786587 0.000000 4.485106 4.306498 3.654819 2.482505 2.195436 2.896036 1.102486 2.830872 3.485532 2.933775 5.505420 5.438767 3.092653 3.898752 1.791213 1.786768 0.000000 5.063805 5.338558 5.613014 4.126668 2.186749 3.522449 2.803834 1.105245 4.725839 4.147755 6.393980 6.485448 2.489036 3.745474 2.573548 3.810853 3.188512 0.000000 5.057317 4.016825 5.016102 2.579552 2.199490 2.884380 2.814970 1.103817 4.306168 2.845591 6.467002 6.810975 3.093494 3.228875 3.132837 3.845090 2.639787 1.785778 0.000000 4.481320 4.228727 5.234395 3.735482 2.209471 2.777589 3.529144 1.106778 4.191280 3.376217 5.954653 6.462338 2.527137 2.524656 3.803005 4.391702 3.848137 1.786670 1.794267 0.000000 2.055904 5.701709 3.760777 6.703134 5.034324 4.425233 5.635795 6.335357 3.278491 5.635019 1.101482 2.198227 4.427879 4.323432 6.268256 5.039770 6.409472 6.890442 7.073266 6.304688 0.000000 2.122940 4.917874 2.448591 5.872161 4.917877 4.057201 5.206760 6.352975 2.577155 4.909433 1.103987 2.190904 4.670094 4.293666 6.027591 4.457525 5.745389 7.035824 6.856400 6.519193 1.810237 0.000000 3.445923 7.063627 4.173845 7.443503 5.739709 5.544872 5.668365 7.229222 4.206913 6.668849 2.168782 1.105824 5.175429 5.895881 6.108550 4.737266 6.450862 7.572315 7.912548 7.552214 2.539616 2.554505 0.000000 2.801214 5.939686 2.910978 5.915974 4.370687 4.306570 4.032238 5.904011 3.055098 5.314364 2.182477 1.102971 4.031115 4.924241 4.536286 3.026482 4.738526 6.258196 6.464444 6.410374 3.111491 2.515719 1.787617 0.000000 2.726317 6.575243 4.049402 6.695831 4.443873 4.612523 4.508631 5.829058 3.632634 5.951315 2.184380 1.103717 3.689269 4.915607 4.782973 3.769257 5.464824 6.034060 6.638487 6.142928 2.551984 3.108282 1.789449 1.796736 0.000000 4.953303 0.995649 3.842419 2.396716 4.554751 3.269798 5.124085 4.862968 3.824335 1.970419 5.999479 6.990709 5.369921 3.458459 6.146682 5.366328 4.693926 5.939475 4.429593 4.898351 6.605880 5.679275 7.862197 6.680531 7.456015 0.000000 1.2804493 0.6203469 0.5049935 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= 147 147 147 147 147 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 25494 LenC2= 4790 LenP2D= 16382. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.12D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -613.031669593022 -613.147919239929 -0.116249646907 -613.228056856372 -0.080137616443 -612.634800319510 0.593256536862 -613.343610993648 -0.708810674138 -613.382050015668 -0.038439022020 -613.394192459804 -0.012142444136 -613.394424643650 -0.000232183846 -613.394430216388 -0.000005572738 -613.394431989149 -0.000001772761 -613.394503847990 -0.000071858842 -613.394504084356 -0.000000236366 -613.394504027025 0.000000057331 -613.394504113476 -0.000000086452 -613.394504121440 -0.000000007964 -613.394504121606 -0.000000000166 -613.394504121613 -0.000000000007 -613.394504121614 0.000000000000 -613.394504122 18 6.112089047187e+02 -2.973300141527e+03 9.800365179119e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 402653184 MDV= 341775244 LenX= 341775244 LenY= 341752899 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.43842499e-01 1.26183840e-01 -7.86189078e-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 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003036670 0.006801144 -0.018681360 -0.013444559 -0.022210430 -0.014912882 -0.011368632 -0.026451736 0.064452978 0.055034054 0.018778966 0.040309073 -0.005721671 0.001401252 -0.003624575 0.002255176 0.014065894 -0.009920053 0.001048177 -0.001910425 0.012016478 0.007132650 0.003987558 -0.000208694 0.017327045 0.016336362 -0.055234689 -0.035237604 -0.014491556 -0.029582409 -0.003165358 -0.004429186 -0.008581924 -0.005376387 0.004814326 0.009116668 0.005547781 -0.003953363 0.001086695 -0.001262291 -0.003709400 0.015580016 -0.000537753 0.007393230 0.000675155 -0.003527588 -0.000738142 0.001223954 0.001453063 0.000049377 -0.001474037 -0.000807291 0.005472054 0.002201637 0.001140840 -0.002189700 0.001128787 -0.001816550 0.000035579 -0.008128624 -0.005759118 -0.002380019 0.004489347 -0.002802800 -0.000076291 0.000326876 -0.005347233 -0.002226789 -0.000905755 0.000954904 -0.001702398 0.001342662 0.000467255 0.003049453 -0.004563351 0.000777220 0.004284239 0.001868028 0.064452978 0.015479704 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -613.407088144979 -613.407502515928 -0.000414370949 -613.407502760688 -0.000000244760 -613.407502958904 -0.000000198215 -613.407505018115 -0.000002059211 -613.407601486241 -0.000096468126 -613.407601844576 -0.000000358335 -613.407601771240 0.000000073336 -613.407601866057 -0.000000094816 -613.407601872603 -0.000000006546 -613.407601873027 -0.000000000424 -613.407601873047 -0.000000000020 -613.407601873068 -0.000000000022 -613.407601873 13 6.105341122509e+02 -2.952647227892e+03 9.701447781233e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 402653184 MDV= 341775244 LenX= 341775244 LenY= 341752899 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= 11026 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 O O O O O O O O O O O O O O O O O O O O O O O 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 -18.814081 -18.811929 -18.773875 -18.767764 -10.045450 -10.038305 -9.962088 -9.940568 -9.919644 -9.899788 -9.884238 -9.877199 -1.023141 -1.012810 -0.942506 -0.937583 -0.759142 -0.706822 -0.677040 -0.616135 -0.604726 -0.568107 -0.520289 -0.501316 -0.469418 -0.452831 -0.424899 -0.420348 -0.411853 -0.403023 -0.392367 -0.382380 -0.377585 -0.358130 -0.348117 -0.342279 -0.337262 -0.332906 -0.328608 -0.303831 -0.300126 -0.295594 -0.290634 -0.279786 -0.262085 -0.235879 -0.234403 -0.062510 -0.052175 0.035465 0.048181 0.077524 0.092492 0.096140 0.113778 0.119911 0.125723 0.132831 0.141576 0.146627 0.150207 0.163118 0.166638 0.171674 0.178550 0.184088 0.192276 0.196293 0.208180 0.209216 0.218916 0.236648 0.239199 0.255656 0.262623 0.271361 0.279631 0.294119 0.300363 0.304313 0.312150 0.333938 0.351634 0.359080 0.372192 0.383757 0.392040 0.412417 0.421334 0.429629 0.451544 0.471063 0.484298 0.504824 0.526024 0.531709 0.539381 0.576751 0.612016 0.617301 0.654064 0.701945 0.730786 0.752288 0.785290 0.801774 0.813783 0.830232 0.846530 0.871353 0.881612 0.911280 0.914592 0.961351 0.981070 0.990825 1.024749 1.044481 1.049442 1.073368 1.081564 1.092958 1.107264 1.135371 1.159125 1.163613 1.167880 1.202377 1.257450 1.267067 1.324861 1.434910 1.590254 1.704739 1.725624 1.764650 22.359367 22.470908 22.486212 22.565715 22.606679 22.644640 22.646233 22.670133 41.453934 41.510388 41.539117 41.558923 29.115840 29.115620 29.116781 29.116618 15.957404 15.956410 15.959606 15.954787 15.959882 15.956840 15.956757 15.956535 2.492346 2.507005 2.858974 2.816072 1.461008 1.514155 1.520377 1.376990 1.653928 1.708750 1.555771 1.631168 1.393241 1.498397 1.498285 1.864851 1.542463 2.008169 1.469898 1.220747 1.540469 1.317352 1.669102 1.424309 1.801291 1.138770 1.333556 1.477574 1.516505 1.372231 1.454849 2.372280 2.339957 2.397010 2.396128 2.345644 2.297396 1.632961 2.137770 1.251141 1.057957 1.175583 1.132813 1.117597 1.709457 1.314203 1.386287 1.765261 1.193930 1.345896 1.143676 1.596267 1.186390 1.528262 1.342328 1.181691 1.997211 1.335001 1.436074 1.410970 1.269839 1.396712 1.553247 1.846663 1.589846 1.452555 1.455664 1.517145 1.867374 1.397902 1.917582 2.109092 1.935532 2.194257 1.622335 2.236533 2.234814 2.131924 2.534403 2.305169 3.040499 2.402735 2.304770 2.074146 1.844751 1.903873 2.699264 2.302315 2.530638 2.602192 2.610292 2.722537 2.600597 2.866222 2.626641 2.732010 2.892476 2.934706 2.762431 2.842466 2.973115 2.897037 2.999320 2.975063 2.800321 2.722471 2.763304 2.628818 2.628136 2.641970 2.634308 2.834573 2.821523 2.773754 2.726869 2.794525 2.720116 2.686249 2.875996 3.107762 4.876236 5.088145 5.236953 5.315166 57.405187 57.400590 57.404863 57.409370 57.380828 57.397006 57.397106 57.374684 105.854184 105.848279 105.840716 105.839972 6.105341122509D+02 PT1875.200S 2018-04-10T13:43:11.000+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 O O O O C C C C C C C C H H H H H H H H H H H H H H -0.253625 -0.420096 -0.198043 -0.192306 -0.056147 -0.268464 -0.746763 -0.734981 0.235337 0.141631 -0.257353 -0.687663 0.213423 0.283964 0.207912 0.250417 0.258366 0.221600 0.251984 0.211889 0.221755 0.228513 0.224479 0.258985 0.227476 0.377710 0.00000 -10.03830 -9.96209 -9.94057 -9.91964 -9.89979 -9.88424 -9.87720 -1.02314 -1.01281 -0.94251 -0.93758 -0.75914 -0.70682 -0.67704 -0.61613 -0.60473 -0.56811 -0.52029 -0.50132 -0.46942 -0.45283 -0.42490 -0.42035 -0.41185 -0.40302 -0.39237 -0.38238 -0.37758 -0.35813 -0.34812 -0.34228 -0.33726 -0.33291 -0.32861 -0.30383 -0.30013 -0.29559 -0.29063 -0.27979 -0.26208 -0.23588 -0.23440 -0.06251 -0.05218 0.03546 0.04818 0.07752 0.09249 0.09614 0.11378 0.11991 0.12572 0.13283 0.14158 0.14663 0.15021 0.16312 0.16664 0.17167 0.17855 0.18409 0.19228 0.19629 0.20818 0.20922 0.21892 0.23665 0.23920 0.25566 0.26262 0.27136 0.27963 0.29412 0.30036 0.30431 0.31215 0.33394 0.35163 0.35908 0.37219 0.38376 0.39204 0.41242 0.42133 0.42963 0.45154 0.47106 0.48430 0.50482 0.52602 0.53171 0.53938 0.57675 0.61202 0.61730 0.65406 0.70194 0.73079 0.75229 0.78529 0.80177 0.81378 0.83023 0.84653 0.87135 0.88161 0.91128 0.91459 0.96135 0.98107 0.99082 1.02475 1.04448 1.04944 1.07337 1.08156 1.09296 1.10726 1.13537 1.15913 1.16361 1.16788 1.20238 1.25745 1.26707 1.32486 1.43491 1.59025 1.70474 1.72562 1.76465 22.35937 22.47091 22.48621 22.56571 22.60668 22.64464 22.64623 22.67013 41.45393 41.51039 41.53912 41.55892 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81408 -18.81193 -18.77387 -18.76776 -10.04545 -10.03830 -9.96209 -9.94057 -9.91964 -9.89979 -9.88424 -9.87720 -1.02314 -1.01281 -0.94251 -0.93758 -0.75914 -0.70682 -0.67704 -0.61613 -0.60473 -0.56811 -0.52029 -0.50132 -0.46942 -0.45283 -0.42490 -0.42035 -0.41185 -0.40302 -0.39237 -0.38238 -0.37758 -0.35813 -0.34812 -0.34228 -0.33726 -0.33291 -0.32861 -0.30383 -0.30013 -0.29559 -0.29063 -0.27979 -0.26208 -0.23588 -0.23440 -0.06251 -0.05218 0.03546 0.04818 0.07752 0.09249 0.09614 0.11378 0.11991 0.12572 0.13283 0.14158 0.14663 0.15021 0.16312 0.16664 0.17167 0.17855 0.18409 0.19228 0.19629 0.20818 0.20922 0.21892 0.23665 0.23920 0.25566 0.26262 0.27136 0.27963 0.29412 0.30036 0.30431 0.31215 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0.15143 -0.12708 -0.04353 -0.07340 0.20828 0.25838 0.27040 -0.01891 0.00726 0.10831 0.34258 -0.21470 -0.31092 0.26224 -0.03139 0.40013 0.15951 -0.00862 0.04115 -0.00842 -0.03575 0.00474 0.02804 0.05555 0.03552 -0.00205 -0.00459 -0.00332 -0.01117 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 26 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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|26 H 1S|2S 1.13242 0.85926 0.95165 0.90177 0.98706 1.22537 1.19895 0.17008 0.43917 0.40052 1.13237 0.85935 0.95459 0.89244 1.19247 1.04305 1.20742 0.41989 0.26433 0.44800 1.13254 0.85913 0.97691 0.85556 1.29749 1.03162 1.04706 0.42950 0.29982 0.29420 1.13254 0.85914 0.97773 0.85265 1.08494 1.24501 1.04560 0.30550 0.43560 0.28177 1.17437 0.81414 0.72464 0.57237 0.90015 0.81715 0.87906 0.07651 0.08155 0.02319 1.17427 0.81393 0.72444 0.65950 0.83216 0.88161 0.94014 0.05246 0.03883 0.13573 1.17423 0.81432 0.72181 0.71098 0.93173 0.92462 0.85734 0.24155 0.21029 0.12891 1.17424 0.81432 0.72342 0.70807 0.88185 0.91198 0.91424 0.16075 0.21067 0.21632 1.17465 0.81383 0.80560 0.25287 0.86457 0.78228 0.78078 0.04993 0.12704 0.10970 1.17469 0.81390 0.80682 0.26738 0.83743 0.79901 0.77732 0.15011 0.09804 0.11749 1.17445 0.81419 0.75127 0.60708 0.68033 0.94252 0.94969 0.05245 0.13931 0.14812 1.17423 0.81440 0.72791 0.67511 0.91335 0.90514 0.90036 0.19750 0.17996 0.17568 0.51556 0.25796 0.50453 0.21938 0.51082 0.28442 0.51217 0.26587 0.50674 0.23293 0.51026 0.27430 0.50840 0.24419 0.51138 0.28060 0.51580 0.25848 0.50993 0.25204 0.50671 0.27294 0.50839 0.24373 0.50852 0.26452 0.47217 0.14847 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 O O O O C C C C C C C C H H H H H H H H H H H H H H -0.266249 -0.413903 -0.223817 -0.220471 -0.063116 -0.253083 -0.715780 -0.715864 0.238734 0.157802 -0.259402 -0.663651 0.226476 0.276093 0.204768 0.221959 0.260329 0.215442 0.247412 0.208022 0.225723 0.238026 0.220347 0.247879 0.226963 0.379360 0.00000 -7.01696547e-01 4.00098594e-01 -7.77135835e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7835 1.0169 -1.9753 2.8490 -63.9847 -68.9268 -76.4848 -3.2864 -2.3345 2.4577 5.8141 0.8719 -6.6860 -3.2864 -2.3345 2.4577 -41.1349 -40.0261 0.3480 22.0161 -27.8278 -17.1555 -2.9964 -5.1661 -0.4365 -1.4784 -1772.5010 -749.7592 -370.4739 -71.0309 -48.6887 -101.0865 -39.4973 -34.3068 -53.2535 -400.5808 -387.4164 -210.3300 1.3481 -8.2653 -6.2162 0 -613.4076019 6.109E-9 1.247E-5 4.3226385,0.648261,-4.9708995,-2.4433329,-1.7356211,1.8272578 C01 [X(C8H14O4)] -0.7016965 0.4000986 -0.7771358 @ 0.000028247 -0.000007965 0.000017422 0.000012372 0.000019716 0.000011190 0.000018038 0.000004261 -0.000007502 0.000011050 0.000010761 0.000013475 0.000007462 0.000019070 -0.000026233 0.000001054 -0.000002980 0.000018897 0.000004371 -0.000016984 0.000013786 -0.000008664 -0.000002128 0.000023272 -0.000030214 0.000022502 -0.000020750 0.000002844 -0.000021130 -0.000019699 -0.000025576 -0.000006785 -0.000024257 0.000008933 -0.000023401 -0.000008192 -0.000000366 0.000000549 0.000006553 0.000007072 0.000001613 -0.000000628 -0.000007287 -0.000005181 0.000016738 -0.000009373 0.000001350 -0.000001001 -0.000000734 -0.000001395 0.000009807 -0.000014609 0.000006618 0.000013001 -0.000005748 0.000006248 0.000004952 0.000001972 0.000007814 0.000003079 -0.000008494 -0.000001061 -0.000005468 0.000006539 0.000000596 -0.000009763 0.000003729 -0.000008322 -0.000017639 -0.000003694 -0.000009516 0.000003940 0.000003297 -0.000001121 -0.000003151 -0.000002222 0.000006875 -0.000011828 160.08319999999998 AuxInfo=1/0/N:12,7,8,11,5,6,10,9,2,4,3,1/E:(2,3)/CRV:7.3,8.3,10.1,11.1/rA:26OOO1O1CCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s3s6;s2s4s6;s1;s11;s5;s6;s7;s7;s7;s8;s8;s8;s11;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000291973 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H14O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.08319999999998 0 1 AuxInfo=1/0/N:12,7,8,11,5,6,10,9,2,4,3,1/E:(2,3)/CRV:7.3,8.3,10.1,11.1/rA:26OOO1O1CCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s3s6;s2s4s6;s1;s11;s5;s6;s7;s7;s7;s8;s8;s8;s11;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18981.inp" -scrdir="/scratch/" chk=000291973-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000291973 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 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 0 0 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 (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| 0.000146 0.000040 0.140598 0.033904 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.601377e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 758.5607263401 148 344 148 47 47 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 26 26 26 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 0 160.08319999999998 AuxInfo=1/0/N:12,7,8,11,5,6,10,9,2,4,3,1/E:(2,3)/CRV:7.3,8.3,10.1,11.1/rA:26OOO1O1CCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s3s6;s2s4s6;s1;s11;s5;s6;s7;s7;s7;s8;s8;s8;s11;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.014995 0.000000 2.335846 3.211324 0.000000 4.713972 2.317575 3.585351 0.000000 3.065045 3.801085 3.448047 3.009076 0.000000 2.390999 2.394840 2.491099 2.502054 1.568944 0.000000 3.780713 4.541143 3.470908 3.156367 1.546776 2.602916 0.000000 4.401847 4.245965 4.823523 3.216991 1.547394 2.564378 2.558083 0.000000 1.394852 2.969558 1.250040 3.452674 2.554222 1.533973 3.060799 3.920790 0.000000 3.683887 1.401523 2.859983 1.247307 2.608582 1.528046 3.207035 3.104537 2.495045 0.000000 1.498872 5.134307 2.778100 5.908944 4.395060 3.792234 4.790249 5.817530 2.460749 4.931409 0.000000 2.491863 6.163113 3.367406 6.442136 4.634760 4.491536 4.625304 6.124228 3.231970 5.671510 1.530714 0.000000 2.682941 4.513296 3.758647 4.072010 1.108709 2.137595 2.166783 2.164097 2.714128 3.498917 3.934926 4.084713 0.000000 2.481386 2.504482 3.239783 3.228535 2.180581 1.106346 3.530493 2.768995 2.134509 2.133253 3.950387 4.876042 2.414990 0.000000 4.544587 5.571486 4.498337 4.060466 2.182966 3.550077 1.105294 2.783443 4.041850 4.215560 5.486322 5.102291 2.500942 4.345670 0.000000 3.377875 4.754332 2.880948 3.673254 2.211453 2.856942 1.105415 3.529875 2.715116 3.564107 4.098421 3.751574 2.522476 3.835753 1.786587 0.000000 4.485106 4.306498 3.654820 2.482505 2.195437 2.896035 1.102487 2.830872 3.485532 2.933775 5.505420 5.438766 3.092653 3.898752 1.791213 1.786768 0.000000 5.063804 5.338557 5.613014 4.126669 2.186749 3.522448 2.803834 1.105245 4.725839 4.147754 6.393980 6.485448 2.489037 3.745474 2.573548 3.810854 3.188512 0.000000 5.057317 4.016824 5.016102 2.579553 2.199490 2.884380 2.814970 1.103818 4.306168 2.845590 6.467002 6.810974 3.093495 3.228875 3.132837 3.845090 2.639787 1.785778 0.000000 4.481320 4.228726 5.234395 3.735483 2.209471 2.777589 3.529143 1.106777 4.191281 3.376216 5.954653 6.462337 2.527137 2.524656 3.803004 4.391702 3.848137 1.786670 1.794267 0.000000 2.055903 5.701709 3.760776 6.703134 5.034323 4.425232 5.635794 6.335356 3.278490 5.635019 1.101482 2.198226 4.427878 4.323432 6.268255 5.039770 6.409472 6.890441 7.073265 6.304687 0.000000 2.122940 4.917875 2.448590 5.872162 4.917877 4.057201 5.206759 6.352974 2.577155 4.909434 1.103986 2.190904 4.670093 4.293667 6.027590 4.457525 5.745389 7.035823 6.856399 6.519193 1.810236 0.000000 3.445923 7.063627 4.173844 7.443502 5.739709 5.544871 5.668364 7.229222 4.206912 6.668849 2.168781 1.105824 5.175428 5.895881 6.108549 4.737265 6.450862 7.572315 7.912548 7.552213 2.539616 2.554504 0.000000 2.801215 5.939687 2.910978 5.915974 4.370687 4.306570 4.032238 5.904012 3.055098 5.314365 2.182477 1.102972 4.031115 4.924242 4.536286 3.026482 4.738526 6.258197 6.464444 6.410374 3.111491 2.515719 1.787617 0.000000 2.726317 6.575244 4.049402 6.695831 4.443873 4.612523 4.508630 5.829057 3.632634 5.951315 2.184380 1.103718 3.689268 4.915607 4.782973 3.769256 5.464823 6.034060 6.638487 6.142928 2.551984 3.108282 1.789450 1.796737 0.000000 4.953303 0.995649 3.842419 2.396715 4.554751 3.269798 5.124084 4.862968 3.824334 1.970419 5.999479 6.990708 5.369920 3.458458 6.146682 5.366328 4.693925 5.939475 4.429592 4.898351 6.605880 5.679275 7.862196 6.680531 7.456016 0.000000 C8H14O4 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 0 160.08319999999998 AuxInfo=1/0/N:12,7,8,11,5,6,10,9,2,4,3,1/E:(2,3)/CRV:7.3,8.3,10.1,11.1/rA:26OOO1O1CCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s3s6;s2s4s6;s1;s11;s5;s6;s7;s7;s7;s8;s8;s8;s11;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2804493 0.6203469 0.5049935 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 25494 LenC2= 4790 LenP2D= 16382. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.12D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -613.041829269694 -613.147345184506 -0.105515914812 -613.189498214448 -0.042153029941 -612.704896562948 0.484601651499 -613.377262578822 -0.672366015874 -613.406247773578 -0.028985194756 -613.407484439609 -0.001236666031 -613.407524817745 -0.000040378136 -613.407538467366 -0.000013649621 -613.407542800018 -0.000004332652 -613.407577644249 -0.000034844231 -613.407577706015 -0.000000061767 -613.407577743123 -0.000000037108 -613.407577769945 -0.000000026822 -613.407577787251 -0.000000017306 -613.407577787379 -0.000000000127 -613.407577787389 -0.000000000011 -613.407577787389 0.000000000000 -613.407577787 18 6.105342230528e+02 -2.952647516419e+03 9.701449892385e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532089. IVT= 86338 IEndB= 86338 NGot= 939524096 MDV= 878645908 LenX= 878645908 LenY= 878623563 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= 11026 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62453419. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.86D-15 1.23D-09 XBig12= 1.03D+02 3.31D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.86D-15 1.23D-09 XBig12= 3.37D+01 1.99D+00. 78 vectors produced by pass 2 Test12= 5.86D-15 1.23D-09 XBig12= 6.73D-02 3.27D-02. 78 vectors produced by pass 3 Test12= 5.86D-15 1.23D-09 XBig12= 4.75D-05 7.35D-04. 42 vectors produced by pass 4 Test12= 5.86D-15 1.23D-09 XBig12= 2.61D-09 4.23D-06. 4 vectors produced by pass 5 Test12= 5.86D-15 1.23D-09 XBig12= 1.64D-13 3.64D-08. 1 vectors produced by pass 6 Test12= 5.86D-15 1.23D-09 XBig12= 9.57D-17 1.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 359 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 113.287 0.312 96.531 3.748 -0.303 85.277 164.627 4.535 154.842 21.499 -6.362 166.897 (Enter /mnt/data/applications/G09/g09/l716.exe) PT995.200S 2018-04-10T13:47:26.000+02:00 -18.81408 -18.81191 -18.77389 -18.76775 -10.04545 -10.03829 -9.96208 -9.94057 -9.91964 -9.89979 -9.88423 -9.87720 -1.02314 -1.01280 -0.94251 -0.93757 -0.75914 -0.70682 -0.67704 -0.61613 -0.60472 -0.56811 -0.52029 -0.50131 -0.46941 -0.45283 -0.42490 -0.42035 -0.41185 -0.40302 -0.39236 -0.38238 -0.37759 -0.35813 -0.34811 -0.34228 -0.33726 -0.33290 -0.32861 -0.30383 -0.30012 -0.29559 -0.29063 -0.27979 -0.26207 -0.23589 -0.23439 -0.06251 -0.05217 0.03547 0.04819 0.07755 0.09250 0.09615 0.11380 0.11991 0.12572 0.13284 0.14157 0.14663 0.15022 0.16312 0.16664 0.17168 0.17855 0.18410 0.19227 0.19628 0.20818 0.20922 0.21892 0.23669 0.23920 0.25570 0.26263 0.27136 0.27965 0.29414 0.30039 0.30432 0.31217 0.33393 0.35164 0.35907 0.37222 0.38376 0.39205 0.41242 0.42134 0.42963 0.45154 0.47109 0.48431 0.50482 0.52603 0.53173 0.53938 0.57676 0.61201 0.61730 0.65407 0.70194 0.73083 0.75229 0.78530 0.80177 0.81378 0.83025 0.84653 0.87136 0.88162 0.91131 0.91459 0.96135 0.98108 0.99083 1.02475 1.04449 1.04945 1.07338 1.08156 1.09297 1.10726 1.13537 1.15912 1.16361 1.16788 1.20237 1.25746 1.26706 1.32487 1.43492 1.59028 1.70475 1.72562 1.76470 22.35937 22.47091 22.48622 22.56572 22.60668 22.64465 22.64624 22.67014 41.45393 41.51040 41.53911 41.55894 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 O O O O C C C C C C C C H H H H H H H H H H H H H H -0.266308 -0.413892 -0.223875 -0.220491 -0.062889 -0.253298 -0.715839 -0.715846 0.238892 0.157865 -0.259425 -0.663570 0.226400 0.276148 0.204773 0.221971 0.260344 0.215429 0.247397 0.208010 0.225714 0.238020 0.220325 0.247867 0.226929 0.379349 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O C C C C C C C C -0.266308 -0.034543 -0.223875 -0.220491 0.163511 0.022850 -0.028752 -0.045010 0.238892 0.157865 0.204309 0.031552 0.00000 -7.19461953e-01 2.88794822e-01 -8.09473662e-01 1.13286564e+02 3.12164280e-01 9.65313866e+01 3.74759401e+00 -3.02763787e-01 8.52769147e+01 -8.6620 -1.5888 0.0007 0.0009 0.0011 12.0161 23.8876 50.8391 58.1999 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 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 21.9996 50.8270 58.1843 82.9165 91.0159 135.5405 172.3083 177.4022 205.4153 216.4585 230.9418 278.8737 303.2392 331.6689 335.1409 406.4642 426.9520 491.0477 533.6255 624.0617 638.4874 678.3607 714.1872 789.8934 809.7460 827.8599 883.0165 924.1356 931.9841 963.6162 976.2539 1015.9998 1050.1901 1090.8954 1098.0476 1129.8197 1144.9421 1157.5665 1192.9704 1238.8609 1257.8624 1277.5636 1300.4287 1327.5637 1354.1019 1361.6279 1383.0939 1390.9039 1403.5784 1458.1979 1462.3621 1466.0707 1480.5159 1481.6891 1484.9209 1496.8044 1637.6377 1673.1630 2976.9364 2986.5587 2992.7051 2993.3319 3026.0607 3032.2139 3067.4381 3075.3131 3088.5389 3089.8385 3093.5406 3103.7403 3120.3711 3514.9441 4.2446 3.4129 5.1719 3.9962 3.0115 3.3732 4.0069 3.3097 1.2824 1.1782 1.0806 3.5707 2.6808 4.1021 4.4505 2.5444 3.7206 3.2825 2.5323 2.0845 2.7348 4.5903 3.7552 3.7472 1.3043 3.5034 3.2127 2.5278 1.2375 1.5774 2.4570 2.9291 2.0422 2.1783 2.0309 3.0097 1.9041 1.6782 2.1058 1.4141 1.6816 1.1201 1.6282 1.4529 1.2793 1.5896 1.2022 1.2305 1.2095 1.0840 1.0517 1.0417 1.0473 1.0520 1.0503 1.0547 9.1044 8.9358 1.0370 1.0447 1.0725 1.0382 1.0821 1.0596 1.0990 1.0988 1.0974 1.0998 1.1028 1.0992 1.1066 1.0641 0.0012 0.0052 0.0103 0.0162 0.0147 0.0365 0.0701 0.0614 0.0319 0.0325 0.0340 0.1636 0.1452 0.2659 0.2945 0.2477 0.3996 0.4663 0.4249 0.4783 0.6569 1.2445 1.1285 1.3775 0.5039 1.4147 1.4759 1.2719 0.6333 0.8630 1.3797 1.7814 1.3270 1.5273 1.4427 2.2636 1.4706 1.3249 1.7658 1.2787 1.5676 1.0772 1.6223 1.5087 1.3820 1.7364 1.3550 1.4026 1.4039 1.3580 1.3252 1.3191 1.3526 1.3608 1.3645 1.3923 14.3859 14.7387 5.4149 5.4900 5.6597 5.4806 5.8380 5.7400 6.0928 6.1227 6.1676 6.1865 6.2181 6.2385 6.3484 7.7455 0.4278 0.7604 1.2407 0.1800 0.7517 0.9638 3.1244 2.3105 0.8743 0.0983 0.1059 3.5597 5.4444 1.1019 8.5741 4.4060 3.1298 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