Gaussian 09 GINC-KIMIK2034 CBGUSER 000251234 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 210.1219999999999 0 1 AuxInfo=1/0/N:16,15,9,14,13,8,12,6,7,11,10,5,4,3,2,1/CRV:7.2,10.3,11.3,12.1,13.1,14.1/rA:33OOO1O1N1CCCCC3C3C2CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s1s3s7;s2s4s8;s5s7;s1;s2;s13;s14;s6;s7;s8;s8;s9;s9;s9;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12939.inp" -scrdir="/scratch/" chk=000251234.chk nprocshared=4 mem=7GB #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 000251234 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 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 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 R28 R29 R30 R31 R32 1 1 2 2 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 13 13 13 14 14 14 15 15 15 16 16 16 10 13 11 14 10 11 12 7 8 9 17 10 12 18 11 19 20 21 22 23 15 24 25 16 26 27 28 29 30 31 32 33 1.3672 1.4673 1.3702 1.4662 1.206 1.2113 1.1551 1.5584 1.5408 1.5261 1.1217 1.5274 1.4543 1.146 1.5019 1.1146 1.114 1.1045 1.0956 1.0965 1.5128 1.1061 1.1042 1.5131 1.1056 1.1044 1.0969 1.0983 1.1004 1.0969 1.1007 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A51 A52 A53 A54 A55 A56 10 11 7 7 7 8 8 9 6 6 6 10 10 12 6 6 6 11 11 19 6 6 6 21 21 22 1 1 3 2 2 4 1 1 1 15 15 24 2 2 2 16 16 26 13 13 13 28 28 29 14 14 14 31 31 32 1 2 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 14 8 9 17 9 17 17 10 12 18 12 18 18 11 19 20 19 20 20 21 22 23 22 23 23 3 7 7 4 8 8 15 24 25 24 25 25 16 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 118.3639 118.288 110.3956 111.9519 106.9461 110.078 108.5926 108.7586 110.9108 112.2941 107.9046 109.7631 107.5841 108.2164 112.7828 109.8665 110.8841 109.9736 108.7824 104.2014 110.8788 111.816 112.7466 106.7903 106.7442 107.5389 123.2981 107.4326 129.2687 122.4458 108.7316 128.8227 109.8182 100.4053 108.4253 113.4359 112.9263 111.0105 109.8353 100.5892 108.4212 113.4001 112.7822 111.0325 111.4217 111.5938 111.3648 107.6268 107.3807 107.2254 111.4488 111.3128 111.6926 107.3097 107.6505 107.1928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A57 A58 5 5 12 12 7 7 16 16 -1 -2 178.8189 estimate D2E/DX2|estimate D2E/DX2 179.802 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 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 13 13 10 10 10 14 14 11 11 11 8 8 8 9 9 9 17 17 17 7 7 7 9 9 9 17 17 17 7 7 7 8 8 8 17 17 17 6 6 12 12 18 18 6 6 19 19 20 20 1 1 1 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 13 13 13 11 11 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 3 7 15 24 25 4 8 16 26 27 10 12 18 10 12 18 10 12 18 11 19 20 11 19 20 11 19 20 21 22 23 21 22 23 21 22 23 1 3 1 3 1 3 2 4 2 4 2 4 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 -0.0042 179.718 -76.9012 163.3626 46.9132 2.9037 -177.0373 76.8854 -163.3163 -46.7585 168.8238 -67.9549 51.223 -68.1687 55.0525 174.2305 50.8612 174.0825 -66.7395 -65.9985 170.9289 56.2796 169.9084 46.8358 -67.8135 50.9485 -72.1242 173.2265 54.4766 173.5355 -65.1454 177.6637 -63.2774 58.0418 -63.4779 55.581 176.9002 -144.21 35.4901 91.123 -89.1769 -26.4139 153.2862 -146.2844 33.7795 -23.2714 156.7925 90.2641 -89.672 -170.7091 -50.3694 69.4204 -59.2731 61.0666 -179.1437 68.1457 -171.5145 -51.7248 171.1935 -69.043 50.7368 59.542 179.3054 -60.9148 -67.7517 52.0118 171.7915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 198 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 33 33 33 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= 8515 NPrTT= 43165 LenC2= 7617 LenP2D= 24620. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.58D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00099 0.00332 0.00407 0.00464 0.00506 0.00598 0.00658 0.00720 0.02103 0.02227 0.03514 0.03717 0.04140 0.04408 0.04888 0.04984 0.05083 0.05154 0.05264 0.05427 0.05490 0.05531 0.05600 0.05613 0.05638 0.05670 0.05697 0.05837 0.05865 0.07437 0.08226 0.09823 0.10521 0.11506 0.11866 0.13409 0.13739 0.13770 0.14979 0.15786 0.15981 0.16002 0.16005 0.16008 0.16026 0.16077 0.16228 0.17358 0.17796 0.18637 0.20171 0.21536 0.23503 0.23860 0.24819 0.24949 0.25537 0.25791 0.26401 0.27979 0.29359 0.29784 0.29947 0.31047 0.31127 0.31424 0.31805 0.32130 0.32197 0.32662 0.33034 0.33065 0.33162 0.33215 0.33504 0.33540 0.33758 0.33767 0.33894 0.34032 0.34067 0.34179 0.34206 0.35831 0.36301 0.37535 0.39585 0.51296 0.51826 0.87760 1.00878 1.24750 RFO step: Lambda=-1.14842674D-09. 1 2 0.00031513 0.00000006 0.00000004 0.00000000 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 R28 R29 R30 R31 R32 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 A51 A52 A53 A54 A55 A56 A57 A58 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 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2.61451 2.83655 2.62669 2.83540 2.36501 2.37686 2.25468 2.96757 2.92491 2.91754 2.09057 2.90729 2.78326 2.10413 2.87540 2.08736 2.09657 2.08573 2.08817 2.08975 2.89152 2.08071 2.08644 2.89214 2.08135 2.08613 2.08952 2.08507 2.08411 2.08961 2.08417 2.08526 2.04036 2.04053 1.94464 1.95400 1.83252 1.92428 1.90525 1.90011 1.93993 1.95622 1.84831 1.97944 1.84750 1.88318 2.00255 1.91800 1.92335 1.88426 1.88297 1.84568 1.93658 1.92807 1.94274 1.87695 1.89286 1.88449 2.17251 1.94623 2.16373 2.14885 1.92810 2.20623 1.92850 1.80085 1.89112 1.96056 1.94890 1.92739 1.92927 1.80438 1.89224 1.95872 1.94716 1.92605 1.91172 1.93497 1.93704 1.88849 1.88732 1.90305 1.91301 1.93620 1.93684 1.88659 1.88851 1.90137 3.09131 3.10045 -0.02778 3.07457 -1.49931 2.68467 0.64101 0.05475 -3.08418 1.49975 -2.68400 -0.63963 2.95647 -1.09129 0.95798 -1.16265 1.07277 3.12204 0.89625 3.13167 -1.10224 -1.10241 3.05398 1.02680 3.00000 0.87321 -1.15398 0.91350 -1.21328 3.04272 1.01637 3.09637 -1.09338 -3.09140 -1.01140 1.08203 -1.00179 1.07820 -3.11154 2.64095 -0.53966 0.41812 -2.76249 -1.64324 1.45934 -2.80662 0.33774 -0.66158 2.48278 1.32558 -1.81325 -3.05170 -0.96888 1.14883 -1.05107 1.03174 -3.13373 1.12531 -3.07506 -0.95735 3.06309 -1.13803 0.97826 1.05873 3.14079 -1.02611 -1.11313 0.96893 3.08522 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-0.00027 -0.00028 -0.00030 -0.00030 -0.00032 0.00013 0.00014 0.00011 0.00011 0.00012 0.00009 0.00014 0.00015 0.00013 -0.00007 -0.00006 -0.00004 -0.00007 -0.00005 -0.00004 -0.00004 -0.00003 -0.00001 2.61453 2.83653 2.62669 2.83539 2.36501 2.37685 2.25467 2.96759 2.92489 2.91755 2.09057 2.90728 2.78327 2.10412 2.87540 2.08737 2.09656 2.08573 2.08817 2.08975 2.89154 2.08071 2.08643 2.89214 2.08134 2.08613 2.08952 2.08507 2.08411 2.08962 2.08416 2.08527 2.04038 2.04053 1.94464 1.95401 1.83250 1.92428 1.90523 1.90012 1.93992 1.95622 1.84830 1.97944 1.84753 1.88319 2.00257 1.91798 1.92336 1.88425 1.88299 1.84565 1.93658 1.92808 1.94273 1.87695 1.89285 1.88450 2.17250 1.94624 2.16374 2.14885 1.92809 2.20624 1.92845 1.80086 1.89113 1.96055 1.94891 1.92742 1.92932 1.80436 1.89224 1.95870 1.94716 1.92605 1.91173 1.93495 1.93704 1.88849 1.88732 1.90304 1.91300 1.93622 1.93684 1.88659 1.88849 1.90137 3.09128 3.10045 -0.02772 3.07464 -1.49979 2.68421 0.64051 0.05478 -3.08417 1.49984 -2.68392 -0.63956 2.95646 -1.09133 0.95794 -1.16266 1.07274 3.12202 0.89626 3.13165 -1.10225 -1.10230 3.05411 1.02696 3.00010 0.87332 -1.15383 0.91359 -1.21318 3.04285 1.01645 3.09645 -1.09329 -3.09131 -1.01130 1.08214 -1.00171 1.07830 -3.11145 2.64077 -0.53983 0.41797 -2.76263 -1.64342 1.45917 -2.80687 0.33747 -0.66186 2.48248 1.32528 -1.81357 -3.05157 -0.96875 1.14894 -1.05096 1.03186 -3.13364 1.12545 -3.07491 -0.95723 3.06302 -1.13809 0.97821 1.05866 3.14074 -1.02615 -1.11317 0.96890 3.08521 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.001369 0.000315 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.602938e-09 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 R28 R29 R30 R31 R32 1 1 2 2 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 13 13 13 14 14 14 15 15 15 16 16 16 10 13 11 14 10 11 12 7 8 9 17 10 12 18 11 19 20 21 22 23 15 24 25 16 26 27 28 29 30 31 32 33 1.3835 1.501 1.39 1.5004 1.2515 1.2578 1.1931 1.5704 1.5478 1.5439 1.1063 1.5385 1.4728 1.1135 1.5216 1.1046 1.1095 1.1037 1.105 1.1058 1.5301 1.1011 1.1041 1.5305 1.1014 1.1039 1.1057 1.1034 1.1029 1.1058 1.1029 1.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A51 A52 A53 A54 A55 A56 10 11 7 7 7 8 8 9 6 6 6 10 10 12 6 6 6 11 11 19 6 6 6 21 21 22 1 1 3 2 2 4 1 1 1 15 15 24 2 2 2 16 16 26 13 13 13 28 28 29 14 14 14 31 31 32 1 2 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 14 8 9 17 9 17 17 10 12 18 12 18 18 11 19 20 19 20 20 21 22 23 22 23 23 3 7 7 4 8 8 15 24 25 24 25 25 16 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 116.9043 116.9138 111.4195 111.956 104.9956 110.2529 109.1626 108.868 111.1501 112.0834 105.9003 113.4138 105.8539 107.8982 114.7379 109.8932 110.1996 107.9602 107.8863 105.7495 110.9579 110.4703 111.3107 107.5412 108.4528 107.9735 124.4754 111.511 123.9728 123.1202 110.4719 126.4077 110.4946 103.181 108.3532 112.3321 111.664 110.4311 110.5388 103.3832 108.4176 112.2264 111.5641 110.3546 109.5332 110.8654 110.984 108.2022 108.1354 109.0367 109.6076 110.9364 110.9726 108.0934 108.2034 108.9405 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A57 5 12 7 16 -1 177.1188 -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 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 13 13 10 10 10 14 14 11 11 11 8 8 8 9 9 9 17 17 17 7 7 7 9 9 9 17 17 17 7 7 7 8 8 8 17 17 17 6 6 12 12 18 18 6 6 19 19 20 20 1 1 1 24 24 24 25 25 25 2 2 2 26 26 26 27 27 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 10 10 13 13 13 11 11 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 3 7 15 24 25 4 8 16 26 27 10 12 18 10 12 18 10 12 18 11 19 20 11 19 20 11 19 20 21 22 23 21 22 23 21 22 23 1 3 1 3 1 3 2 4 2 4 2 4 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 -1.5917 176.1598 -85.9041 153.82 36.7271 3.1371 -176.7106 85.9291 -153.782 -36.6483 169.3934 -62.5264 54.8882 -66.6151 61.4651 178.8797 51.3515 179.4317 -63.1536 -63.1637 174.9803 58.8311 171.8873 50.0313 -66.1179 52.34 -69.516 174.3348 58.2339 177.4087 -62.646 -177.1241 -57.9492 61.996 -57.3984 61.7765 -178.2782 151.3152 -30.92 23.9562 -158.2789 -94.1508 83.6141 -160.8074 19.3512 -37.906 142.2526 75.95 -103.8914 -174.8494 -55.5129 65.8231 -60.222 59.1146 -179.5494 64.4753 -176.1882 -54.8521 175.5024 -65.2044 56.0501 60.6608 179.954 -58.7915 -63.7777 55.5156 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:16,15,9,14,13,8,12,6,7,11,10,5,4,3,2,1/CRV:7.2,10.3,11.3,12.1,13.1,14.1/rA:33OOO1O1N1CCCCC3C3C2CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s1s3s7;s2s4s8;s5s7;s1;s2;s13;s14;s6;s7;s8;s8;s9;s9;s9;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.232426 0.000000 2.265917 6.440599 0.000000 4.266266 2.263989 5.075502 0.000000 3.984993 5.749162 4.124802 4.705203 0.000000 3.621832 3.635038 2.980432 2.974567 3.506181 0.000000 2.335322 4.416419 2.473771 2.979456 2.609209 1.558360 0.000000 4.753913 2.335616 4.492487 2.450308 3.835910 1.540834 2.544854 0.000000 4.431577 4.743375 3.024859 4.467273 3.694586 1.526118 2.556487 2.513511 0.000000 1.367249 5.706427 1.206025 4.103654 3.450264 2.541787 1.527438 3.890653 3.112515 0.000000 4.879484 1.370233 5.193596 1.211282 4.624218 2.534218 3.083931 1.501926 3.857918 4.380969 0.000000 3.089284 5.048476 3.232756 3.828684 1.155070 2.502579 1.454279 3.073174 2.969429 2.439303 3.811349 0.000000 1.467321 7.579318 2.741093 5.590062 5.196370 4.881282 3.730151 6.130166 5.502659 2.434865 6.251055 4.410575 0.000000 6.972416 1.466165 7.506392 2.728810 6.836823 4.900061 5.467275 3.721154 6.129450 6.680605 2.435428 6.143361 8.258698 0.000000 2.438615 7.698747 3.150524 5.809161 6.338852 5.192171 4.393563 6.469214 5.855861 3.100414 6.472501 5.402000 1.512822 8.289445 0.000000 7.324572 2.438197 8.146860 3.159677 6.775722 5.611749 5.871985 4.359519 6.863063 7.183786 3.100631 6.270992 8.657504 1.513143 8.893138 0.000000 3.644734 3.714246 2.977676 2.997339 4.514164 1.121716 2.169273 2.175904 2.165246 2.676131 2.709909 3.431202 4.740262 4.833197 4.720144 5.764303 0.000000 2.357075 3.999653 3.292659 2.130742 3.155815 2.200009 1.146049 2.700630 3.524319 2.168912 2.633396 2.114328 3.803027 4.806984 4.394779 5.102125 2.534455 0.000000 5.698463 2.382982 5.120033 3.284105 4.689771 2.187172 3.510163 1.114588 2.658652 4.717982 2.154470 4.012371 7.011717 3.841336 7.225766 4.675931 2.594388 3.768808 0.000000 5.066712 2.846393 4.901717 2.975893 3.193930 2.199796 2.772105 1.114046 2.841131 4.241528 2.138771 2.732933 6.493637 4.170310 7.055252 4.462520 3.111484 2.984307 1.758596 0.000000 4.112098 5.683033 2.266585 5.117041 3.966584 2.179562 2.771705 3.484272 1.104522 2.745587 4.696060 3.233778 4.950572 7.010915 5.275894 7.762593 2.532749 3.839560 3.710612 3.831128 0.000000 5.363678 4.757420 3.841486 4.922657 4.699320 2.184513 3.517763 2.804946 1.095597 4.051127 4.138402 4.013935 6.379530 6.165581 6.546791 7.059005 2.490743 4.364902 2.497192 3.273986 1.766191 0.000000 4.874636 5.069749 3.612815 4.890703 3.127304 2.196643 2.880481 2.777289 1.096454 3.610667 4.226905 2.728362 5.998863 6.490431 6.570920 7.036298 3.104065 3.874683 2.944621 2.659473 1.766349 1.768207 0.000000 1.990676 7.995577 3.751701 5.865594 5.490012 5.607376 4.300156 6.706775 6.353159 3.241302 6.668522 4.819814 1.106115 8.543634 2.200723 8.781601 5.533347 4.155543 7.669105 6.984254 5.891543 7.276954 6.764189 0.000000 2.096781 8.198682 2.563113 6.331166 5.151401 5.157691 4.044907 6.509199 5.483541 2.627447 6.855733 4.500572 1.104201 9.008929 2.193020 9.415284 5.130158 4.385455 7.340863 6.790111 4.774588 6.379741 5.886428 1.821694 0.000000 7.916637 1.991908 8.255673 3.737205 7.673348 5.546368 6.318280 4.309383 6.628145 7.523316 3.244282 6.997472 9.188072 1.105578 9.137726 2.200156 5.428839 5.763323 4.148584 4.779964 7.551380 6.490519 6.997189 9.534531 9.912195 0.000000 6.588723 2.095906 7.256303 2.530369 7.088214 4.935386 5.398273 4.038896 6.278739 6.429367 2.625915 6.272694 7.767525 1.104441 7.654002 2.191723 4.659234 4.634283 4.274772 4.663344 7.038792 6.356986 6.784200 8.029301 8.598129 1.821690 0.000000 3.397497 8.760186 4.047235 6.848519 7.279380 6.273186 5.462262 7.564937 6.866509 4.121152 7.548788 6.399957 2.168866 9.297572 1.096909 9.892369 5.781366 5.458401 8.309046 8.145907 6.210759 7.537225 7.573032 2.559692 2.606952 10.142346 8.612293 0.000000 2.641942 7.162379 3.706497 5.231259 6.558022 5.136694 4.408072 6.242679 6.039039 3.397500 6.005710 5.553165 2.172043 7.594305 1.098273 8.206605 4.556042 4.154339 7.007846 6.902749 5.632304 6.677290 6.807166 2.573941 3.104918 8.444828 6.869323 1.771728 0.000000 2.788379 7.524369 2.641593 5.863547 6.359693 4.797392 4.282686 6.175442 5.273551 2.942172 6.345991 5.375927 2.170829 8.236457 1.100420 8.987367 4.229817 4.491690 6.802589 6.838668 4.606616 5.852545 6.076725 3.114420 2.507375 8.998421 7.643052 1.770671 1.770004 0.000000 8.161965 3.397590 9.104941 4.045881 7.793397 6.645833 6.867601 5.430504 7.926254 8.122484 4.119486 7.295631 9.439617 2.169452 9.613453 1.096863 6.720037 6.027740 5.710894 5.559337 8.808806 8.098990 8.127276 9.495189 10.256523 2.561184 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174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13236 0.85928 0.95139 0.87961 1.10632 1.21172 1.12151 0.28635 0.42608 0.26698 1.13236 0.85929 0.95019 0.88282 1.04473 1.18946 1.20603 0.19202 0.39409 0.40091 1.13244 0.85921 0.97396 0.83123 1.18217 1.06603 1.16707 0.31096 0.37230 0.29501 1.13243 0.85924 0.97095 0.83507 1.24497 1.09455 1.08019 0.40418 0.36328 0.23834 1.16035 0.82965 0.94698 0.72527 0.82269 1.08609 0.84012 0.20418 0.15465 0.20616 1.17434 0.81415 0.72278 0.58572 0.84589 0.91352 0.84817 0.01717 0.15996 0.00235 1.17421 0.81395 0.71966 0.66632 0.88572 0.84386 0.94846 0.03503 0.04695 0.10552 1.17421 0.81408 0.72082 0.69337 0.88404 0.91133 0.90338 0.10250 0.18306 0.18339 1.17418 0.81428 0.72058 0.71945 0.94494 0.91335 0.87877 0.24681 0.19271 0.15646 1.17454 0.81388 0.80271 0.24243 0.90519 0.75893 0.81509 0.07175 0.14904 0.05825 1.17457 0.81391 0.80822 0.21666 0.81154 0.79363 0.86871 0.03391 0.12730 0.08678 1.17456 0.81365 0.78044 0.31290 0.79940 0.95436 0.80063 0.23556 0.11248 0.22560 1.17442 0.81419 0.75339 0.59333 0.72409 0.90083 0.96340 0.07777 0.07713 0.18010 1.17442 0.81419 0.75280 0.59316 0.85904 0.86893 0.86076 0.12681 0.11528 0.09848 1.17419 0.81439 0.72758 0.67158 0.93428 0.86503 0.93817 0.22661 0.11007 0.22430 1.17419 0.81440 0.72773 0.67048 0.93144 0.90782 0.89767 0.21494 0.18308 0.16277 0.50892 0.26339 0.47726 0.16883 0.50272 0.23892 0.50184 0.23421 0.50491 0.21249 0.51429 0.27112 0.51275 0.25371 0.51402 0.25964 0.51161 0.25896 0.51478 0.26270 0.51162 0.26186 0.51010 0.26364 0.50989 0.25722 0.50915 0.23511 0.51032 0.26420 0.50891 0.23427 0.51013 0.25799 1.6695 -4.2061 -0.0140 4.5254 -78.3096 -105.6386 -95.3678 4.0425 5.4509 3.0184 14.7957 -12.5332 -2.2625 4.0425 5.4509 3.0184 49.6429 -56.5552 -17.9919 24.7590 -36.1690 -60.8098 11.1384 2.5104 -0.2412 -4.6323 -4012.4920 -1276.1982 -890.8058 34.5326 41.3079 111.8629 -124.5246 -5.1000 -150.5159 -860.4070 -888.3554 -332.4913 -11.6586 -8.0145 29.8155 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 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:16,15,9,14,13,8,12,6,7,11,10,5,4,3,2,1/CRV:7.2,10.3,11.3,12.1,13.1,14.1/rA:33OOO1O1N1CCCCC3C3C2CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s1s3s7;s2s4s8;s5s7;s1;s2;s13;s14;s6;s7;s8;s8;s9;s9;s9;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.850102 0.000000 2.332533 6.207949 0.000000 5.073248 2.329076 4.510345 0.000000 3.448244 5.494194 4.781583 4.674963 0.000000 3.732840 3.765754 2.911857 2.969450 3.539881 0.000000 2.417037 4.478427 2.466779 3.005162 2.664593 1.570371 0.000000 4.970730 2.393063 4.377522 2.483764 3.786898 1.547793 2.576241 0.000000 4.107200 4.887694 3.363534 4.487110 3.810901 1.543898 2.581219 2.536474 0.000000 1.383542 5.837064 1.251507 4.122691 3.595969 2.564446 1.538472 3.929263 3.127767 0.000000 5.484237 1.389986 4.869201 1.257779 4.508120 2.584957 3.135216 1.521597 3.919689 4.461872 0.000000 2.688175 4.925273 3.671506 3.812470 1.193124 2.524759 1.472837 3.058903 3.056670 2.517331 3.757225 0.000000 1.501039 8.207482 2.788313 6.317379 4.850308 4.983770 3.816308 6.337252 5.204789 2.459018 6.823467 4.176305 0.000000 7.749951 1.500428 7.140331 2.771805 6.532665 5.029904 5.509609 3.794349 6.286270 6.794833 2.464024 5.983835 9.058048 0.000000 2.490524 8.568371 3.370098 6.439114 5.770830 5.755501 4.508352 7.011956 6.284812 3.227156 7.189699 5.037487 1.530129 9.198867 0.000000 8.003595 2.490960 7.823324 3.366015 6.396676 5.746298 5.906338 4.494027 7.008594 7.266117 3.232411 6.070753 9.360996 1.530456 9.461133 0.000000 4.013829 3.945975 2.546348 2.939242 4.529830 1.106282 2.142183 2.177991 2.170753 2.664933 2.779888 3.425054 5.061520 5.065998 5.655250 5.985536 0.000000 2.919935 4.051960 2.904979 2.169922 3.183471 2.159614 1.113460 2.721170 3.504130 2.131346 2.685810 2.101675 4.241002 4.837996 4.571375 5.170838 2.434728 0.000000 5.860173 2.480994 5.000101 3.258278 4.682592 2.186153 3.532273 1.104585 2.699298 4.740245 2.138199 4.028731 7.162155 3.957098 7.893917 4.865941 2.576929 3.756299 0.000000 5.085379 2.767369 4.969428 3.075528 3.117711 2.193725 2.813813 1.109454 2.835273 4.283644 2.140817 2.717039 6.535377 4.135138 7.306077 4.498646 3.099051 3.056748 1.765296 0.000000 3.688882 5.833205 2.806058 5.121738 4.211490 2.195637 2.825397 3.504787 1.103720 2.784238 4.757722 3.410127 4.538349 7.170538 5.703019 7.908080 2.503827 3.825870 3.723398 3.849661 0.000000 5.163659 4.891466 4.116175 4.901276 4.770644 2.190420 3.541654 2.768872 1.105011 4.098504 4.157052 4.073717 6.191286 6.329439 7.238163 7.210978 2.525468 4.332937 2.469366 3.191255 1.781690 0.000000 4.264371 5.157490 4.099209 4.929814 3.197615 2.201701 2.866980 2.814850 1.105849 3.578161 4.277565 2.769339 5.447646 6.588120 6.639009 7.116706 3.101548 3.846878 3.043173 2.663882 1.792698 1.788323 0.000000 2.054070 8.900834 3.770241 7.095475 4.894289 5.665532 4.449898 6.963606 5.727283 3.271275 7.537910 4.468995 1.101066 9.787784 2.198632 9.979149 5.898990 4.952539 7.802410 7.009331 5.063011 6.748924 5.780286 0.000000 2.125045 8.402956 2.470327 6.615963 5.390193 4.949171 4.075934 6.423157 4.966382 2.583063 7.029739 4.627967 1.104095 9.334887 2.192636 9.797766 4.896517 4.628919 7.118786 6.730528 4.128449 5.846845 5.336227 1.811108 0.000000 8.706498 2.056548 7.948103 3.752856 7.423760 5.732665 6.406107 4.427181 6.863737 7.684899 3.279198 6.895362 10.009310 1.101401 10.186414 2.197870 5.718624 5.814171 4.328656 4.786653 7.785039 6.742617 7.181997 10.755676 10.219485 0.000000 7.509700 2.125223 6.749816 2.442242 6.787166 5.028829 5.406383 4.056946 6.407276 6.523321 2.586988 6.092789 8.713801 1.103931 8.703183 2.191550 4.861484 4.610127 4.316023 4.592958 7.173348 6.501476 6.851274 9.519800 8.976716 1.810409 0.000000 3.444404 9.643788 4.185506 7.506710 6.752794 6.749621 5.562583 8.058854 7.169274 4.205755 8.263893 6.069051 2.166868 10.266442 1.105728 10.545863 6.600700 5.665150 8.906940 8.366341 6.485072 8.093854 7.531803 2.538333 2.557642 11.244666 9.737261 0.000000 2.719235 8.524770 4.040578 6.355393 5.561717 6.035119 4.625119 7.129820 6.702247 3.617235 7.178259 4.954301 2.182058 9.052105 1.103370 9.142016 6.047395 4.530511 8.098601 7.318600 6.261404 7.708476 6.948888 2.550462 3.107936 10.088494 8.577628 1.789487 0.000000 2.803005 8.068465 2.912149 5.886330 6.037451 5.419383 4.319976 6.658706 6.100893 3.056766 6.707819 5.140294 2.183169 8.629536 1.102863 9.011727 5.129463 4.239941 7.495510 7.103678 5.560637 6.968551 6.615873 3.112367 2.517536 9.583057 8.042465 1.788321 1.796539 0.000000 8.870963 3.445615 8.669963 4.169691 7.394358 6.751064 6.860374 5.546128 8.058004 8.154595 4.208122 7.066927 10.179027 2.168146 10.153359 1.105776 6.903589 6.042197 5.890171 5.598793 8.931838 8.247878 8.203462 10.818015 10.643817 2.541188 2.552940 11.217460 9.786130 9.662611 0.000000 7.195629 2.797949 7.239041 2.913584 5.663878 5.379309 5.263653 4.304870 6.706431 6.584247 3.055037 5.354400 8.538045 2.182882 8.589319 1.102896 5.677167 4.457027 4.911299 4.243242 7.533526 7.073101 6.779079 9.117139 9.058596 3.111616 2.519494 9.671806 8.197322 8.199829 1.787911 0.000000 8.396697 2.725853 8.336573 4.050612 6.360791 6.007545 6.246490 4.619875 7.107041 7.700121 3.630833 6.204854 9.818527 2.183776 10.055457 1.103473 6.398900 5.657107 4.893355 4.407623 8.081968 7.263259 7.071142 10.359619 10.255151 2.549048 3.108425 11.154873 9.732296 9.685895 1.789623 1.795573 0.000000 0.8735125 0.2309834 0.2209242 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= 191 191 191 191 191 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 8515 NPrTT= 43165 LenC2= 7530 LenP2D= 24259. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.47D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 191 191 191 191 191 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -783.618479115595 -783.742342574529 -0.123863458934 -783.833981610065 -0.091639035536 -783.260059834215 0.573921775850 -783.958898117836 -0.698838283621 -784.004949943646 -0.046051825810 -784.007677471896 -0.002727528250 -784.007820000875 -0.000142528979 -784.007838518480 -0.000018517606 -784.007842413889 -0.000003895408 -784.007761985964 0.000080427925 -784.007762114339 -0.000000128374 -784.007762094542 0.000000019797 -784.007762202692 -0.000000108151 -784.007762214114 -0.000000011422 -784.007762214309 -0.000000000195 -784.007762214359 -0.000000000050 -784.007762214408 -0.000000000048 -784.007762214 18 7.811539942467e+02 -4.079580473725e+03 1.390759646300e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 939524096 MDV= 760492175 LenX= 760492175 LenY= 760454098 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.56845234e-01 -1.65481704e+00 -5.49527486e-03 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 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011792881 0.002135427 -0.015785329 0.007980063 0.004856287 0.017086221 -0.039626021 -0.004068143 0.055713678 -0.031519187 -0.022970806 -0.057681755 0.002145459 0.086131306 -0.013296359 0.001237672 -0.003814770 0.001732082 0.013115810 -0.016912099 -0.010261483 -0.001032585 0.007101157 0.011250240 -0.012523759 0.000557359 0.008653008 0.032973906 0.004951858 -0.044786077 0.024808007 0.020151357 0.048207159 -0.000715280 -0.073943979 0.010590088 -0.004026623 0.004477279 -0.010001277 0.006095116 -0.007113161 0.005812158 -0.002071078 -0.009615871 0.006093838 0.001149797 0.004594114 -0.010498862 0.000762510 0.007606234 -0.002081682 -0.011418947 0.009576712 0.016269134 -0.002243048 -0.002257163 -0.007278990 -0.003089070 -0.002372900 -0.001311173 0.001776199 -0.000534234 -0.000415467 0.005038750 -0.002800510 0.004130770 0.003298140 0.005738345 -0.002430872 -0.006840709 -0.002674643 0.002922046 -0.002408184 -0.001550682 -0.000669691 0.001452620 -0.003372413 -0.006809235 0.002218640 -0.001039235 -0.001807380 -0.005047120 -0.000926763 -0.002484934 0.002925220 -0.000577667 -0.004036016 -0.000758746 0.001468638 0.001921820 0.003846814 -0.003871051 -0.001944770 -0.002065182 -0.001045738 -0.000669176 0.002767935 0.002115754 0.003868288 0.086131306 0.018111721 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -784.027812973772 -784.027827276909 -0.000014303138 -784.027827181649 0.000000095260 -784.027827319351 -0.000000137702 -784.027827334170 -0.000000014819 -784.027827338319 -0.000000004150 -784.027827338486 -0.000000000167 -784.027827338539 -0.000000000053 -784.027827338532 0.000000000007 -784.027827339 9 7.802462392949e+02 -4.041739997497e+03 1.372494815082e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 939524096 MDV= 760492175 LenX= 760492175 LenY= 760454098 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V -18.817647 -18.814855 -18.773623 -18.773379 -14.012580 -10.045238 -10.041407 -9.964706 -9.963896 -9.959238 -9.948626 -9.935013 -9.925787 -9.900144 -9.899993 -9.893995 -1.021406 -1.017518 -0.944058 -0.940183 -0.836627 -0.773412 -0.724852 -0.709816 -0.686071 -0.653853 -0.602767 -0.592793 -0.548045 -0.524359 -0.505362 -0.487754 -0.465014 -0.454310 -0.447684 -0.431818 -0.420544 -0.413102 -0.409307 -0.400405 -0.395610 -0.374942 -0.371424 -0.360770 -0.353296 -0.349912 -0.342924 -0.334501 -0.331539 -0.328544 -0.320781 -0.312531 -0.302709 -0.300028 -0.298156 -0.296417 -0.285344 -0.267819 -0.266600 -0.242808 -0.236546 -0.058420 -0.057259 -0.015776 -0.008696 0.039660 0.044781 0.074844 0.081926 0.092177 0.096959 0.098112 0.103348 0.115768 0.117530 0.123435 0.133189 0.138714 0.150037 0.152762 0.156808 0.159735 0.162894 0.169866 0.172600 0.180950 0.184236 0.188000 0.192560 0.195410 0.203245 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15.956598 15.957370 15.959567 15.959615 15.955325 15.948922 15.959398 15.954960 15.956856 15.956813 15.956313 2.487669 2.486130 2.814005 2.811952 2.177997 1.501732 1.547007 1.528966 1.549614 1.465721 1.589388 1.595422 1.425164 1.631655 1.701157 1.520063 1.299850 1.232154 1.248361 1.646506 1.800858 1.335191 1.390302 1.848579 1.490993 1.211775 1.357829 1.380365 1.277597 1.401957 1.340931 1.367209 1.470287 1.346918 1.341067 1.391548 1.768303 1.877102 1.783222 1.678315 1.521193 2.338744 2.327256 2.393202 2.387475 2.266103 2.308937 1.867028 1.804778 2.197323 2.221966 1.471651 1.137065 1.168439 1.115724 1.113086 1.339519 1.270388 1.403787 1.478167 1.542147 1.635999 0.976996 1.040847 1.116581 1.195295 1.139897 1.256930 1.376643 1.257232 1.346838 1.370281 1.376071 1.613591 2.023085 1.482159 1.429795 1.531215 1.523005 1.634985 1.197165 1.449021 1.441098 1.491503 1.736431 1.431656 1.619521 1.711969 1.569778 1.721028 1.913702 1.899975 1.778858 1.771608 1.932242 1.902208 2.033102 2.137189 2.091718 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13242 0.85924 0.95365 0.89790 1.01571 1.21971 1.17643 0.19916 0.42666 0.36838 1.13242 0.85925 0.95238 0.90070 1.00138 1.19699 1.21309 0.16812 0.40756 0.43026 1.13253 0.85914 0.97633 0.85709 1.26485 1.03707 1.07475 0.41702 0.30089 0.31330 1.13252 0.85918 0.97360 0.86053 1.26459 1.06701 1.04891 0.42980 0.30358 0.32011 1.16044 0.82962 0.95283 0.74943 0.82127 1.01508 0.87325 0.22454 0.17911 0.21011 1.17435 0.81416 0.72383 0.58415 0.83989 0.93201 0.83097 0.02051 0.12697 0.02985 1.17424 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0.50834 0.24309 0.50670 0.27334 0.50841 0.24288 0.50831 0.26071 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 29 30 31 32 33 O O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.249271 -0.262153 -0.232967 -0.259826 -0.015671 -0.076700 -0.242885 -0.556533 -0.723822 0.218140 0.266611 -0.174348 -0.258630 -0.264679 -0.664106 -0.661261 0.261852 0.347166 0.255541 0.271450 0.242055 0.215084 0.232014 0.231888 0.234941 0.226715 0.236241 0.221238 0.233692 0.248575 0.219959 0.248715 0.230976 0.00000 4.03711209e-01 -7.72272950e-01 3.67894977e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0261 -1.9629 0.9351 2.4042 -68.2271 -106.9396 -96.0241 -0.3645 2.8857 9.0833 22.1698 -16.5427 -5.6272 -0.3645 2.8857 9.0833 9.1076 21.9417 -14.3322 20.4953 -22.5123 -47.3265 11.0174 11.4339 3.7176 -16.8666 -4185.9342 -964.6340 -887.9936 -82.5546 -83.0162 10.9436 -41.0659 -108.6597 -64.5603 -958.2683 -990.8269 -322.4227 16.5295 -29.4543 -2.3597 0 -784.0278273 3.162E-9 5.016E-6 16.4827226,-12.2990702,-4.1836524,-0.2710118,2.1454561,6.7532471 C01 [X(C11H17N1O4)] 0.4037112 -0.7722729 0.367895 @ -0.000004016 -0.000006947 -0.000004768 0.000001152 0.000001963 -0.000000523 -0.000001884 -0.000003748 0.000008418 0.000004098 0.000006859 0.000009067 -0.000002547 -0.000007135 -0.000005787 0.000002510 0.000008554 0.000004848 -0.000002062 -0.000014876 -0.000010407 0.000000500 0.000000583 -0.000007251 0.000002189 0.000006130 -0.000001187 0.000007069 0.000007158 0.000002125 -0.000003170 -0.000006036 -0.000007666 -0.000002941 0.000006656 -0.000005555 -0.000003885 0.000002492 0.000008804 -0.000002884 0.000009515 -0.000002024 -0.000001307 -0.000009042 0.000006585 -0.000002700 -0.000005388 -0.000000279 0.000002136 0.000003543 0.000000237 0.000000203 0.000002497 0.000004059 0.000001039 0.000007494 -0.000002094 -0.000000907 0.000002678 -0.000003077 0.000000605 0.000005902 -0.000001700 0.000001506 0.000009442 -0.000003642 -0.000000949 0.000004150 -0.000007202 0.000000253 -0.000007747 0.000001386 0.000003540 -0.000004079 0.000004909 0.000000287 0.000005213 -0.000001715 -0.000000011 0.000000476 0.000001796 -0.000000358 -0.000007345 0.000007431 0.000000898 -0.000008965 0.000006293 0.000000494 -0.000005959 0.000008660 0.000001439 -0.000002160 -0.000001713 0.000000185 -0.000002520 -0.000001908 -0.000000485 0.000000640 -0.000006118 210.1219999999999 AuxInfo=1/0/N:16,15,9,14,13,8,12,6,7,11,10,5,4,3,2,1/CRV:7.2,10.3,11.3,12.1,13.1,14.1/rA:33OOO1O1N1CCCCC3C3C2CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s1s3s7;s2s4s8;s5s7;s1;s2;s13;s14;s6;s7;s8;s8;s9;s9;s9;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000251234 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H17NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1219999999999 0 1 AuxInfo=1/0/N:16,15,9,14,13,8,12,6,7,11,10,5,4,3,2,1/CRV:7.2,10.3,11.3,12.1,13.1,14.1/rA:33OOO1O1N1CCCCC3C3C2CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s1s3s7;s2s4s8;s5s7;s1;s2;s13;s14;s6;s7;s8;s8;s9;s9;s9;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17253.inp" -scrdir="/scratch/" chk=000251234-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 000251234 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 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 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| 0.000268 0.000046 0.094477 0.029967 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.240789e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1104.9711529096 194 452 194 61 61 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 33 33 33 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 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:16,15,9,14,13,8,12,6,7,11,10,5,4,3,2,1/CRV:7.2,10.3,11.3,12.1,13.1,14.1/rA:33OOO1O1N1CCCCC3C3C2CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s1s3s7;s2s4s8;s5s7;s1;s2;s13;s14;s6;s7;s8;s8;s9;s9;s9;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.850101 0.000000 2.332533 6.207949 0.000000 5.073247 2.329075 4.510346 0.000000 3.448244 5.494193 4.781583 4.674963 0.000000 3.732840 3.765753 2.911857 2.969450 3.539881 0.000000 2.417036 4.478427 2.466779 3.005163 2.664593 1.570371 0.000000 4.970730 2.393063 4.377522 2.483764 3.786898 1.547793 2.576241 0.000000 4.107200 4.887693 3.363534 4.487109 3.810900 1.543898 2.581219 2.536473 0.000000 1.383541 5.837064 1.251507 4.122691 3.595970 2.564447 1.538472 3.929263 3.127767 0.000000 5.484237 1.389985 4.869201 1.257779 4.508119 2.584956 3.135217 1.521597 3.919689 4.461873 0.000000 2.688175 4.925273 3.671506 3.812470 1.193124 2.524759 1.472836 3.058903 3.056669 2.517330 3.757225 0.000000 1.501039 8.207481 2.788312 6.317379 4.850308 4.983770 3.816308 6.337252 5.204789 2.459017 6.823467 4.176305 0.000000 7.749951 1.500429 7.140331 2.771805 6.532665 5.029904 5.509609 3.794349 6.286270 6.794833 2.464024 5.983836 9.058048 0.000000 2.490524 8.568370 3.370098 6.439114 5.770830 5.755500 4.508351 7.011955 6.284811 3.227155 7.189699 5.037487 1.530129 9.198867 0.000000 8.003594 2.490960 7.823324 3.366014 6.396676 5.746297 5.906338 4.494027 7.008593 7.266117 3.232410 6.070753 9.360996 1.530455 9.461132 0.000000 4.013829 3.945975 2.546348 2.939241 4.529831 1.106282 2.142184 2.177991 2.170754 2.664933 2.779888 3.425054 5.061520 5.065998 5.655250 5.985536 0.000000 2.919935 4.051960 2.904979 2.169921 3.183472 2.159615 1.113461 2.721170 3.504130 2.131347 2.685810 2.101675 4.241002 4.837996 4.571375 5.170837 2.434728 0.000000 5.860173 2.480994 5.000102 3.258278 4.682592 2.186153 3.532274 1.104585 2.699298 4.740246 2.138199 4.028731 7.162155 3.957098 7.893917 4.865941 2.576929 3.756299 0.000000 5.085378 2.767369 4.969428 3.075528 3.117711 2.193725 2.813813 1.109454 2.835273 4.283644 2.140817 2.717039 6.535377 4.135139 7.306077 4.498646 3.099051 3.056748 1.765296 0.000000 3.688882 5.833205 2.806058 5.121738 4.211490 2.195637 2.825397 3.504787 1.103721 2.784239 4.757723 3.410127 4.538349 7.170538 5.703018 7.908079 2.503827 3.825870 3.723398 3.849661 0.000000 5.163659 4.891466 4.116175 4.901276 4.770644 2.190420 3.541654 2.768872 1.105012 4.098504 4.157052 4.073717 6.191286 6.329440 7.238163 7.210978 2.525468 4.332938 2.469367 3.191255 1.781690 0.000000 4.264371 5.157490 4.099209 4.929814 3.197616 2.201702 2.866980 2.814851 1.105849 3.578161 4.277565 2.769339 5.447646 6.588121 6.639009 7.116706 3.101549 3.846879 3.043174 2.663881 1.792698 1.788324 0.000000 2.054071 8.900833 3.770240 7.095474 4.894290 5.665532 4.449898 6.963606 5.727282 3.271274 7.537910 4.468994 1.101066 9.787784 2.198631 9.979148 5.898990 4.952539 7.802410 7.009331 5.063010 6.748924 5.780286 0.000000 2.125046 8.402956 2.470327 6.615964 5.390194 4.949171 4.075934 6.423157 4.966382 2.583063 7.029739 4.627967 1.104095 9.334888 2.192636 9.797766 4.896517 4.628920 7.118786 6.730528 4.128449 5.846845 5.336228 1.811108 0.000000 8.706498 2.056548 7.948104 3.752856 7.423760 5.732665 6.406108 4.427182 6.863737 7.684900 3.279198 6.895362 10.009310 1.101401 10.186414 2.197869 5.718623 5.814171 4.328655 4.786653 7.785039 6.742618 7.181997 10.755676 10.219485 0.000000 7.509700 2.125223 6.749817 2.442242 6.787166 5.028829 5.406384 4.056946 6.407276 6.523322 2.586988 6.092790 8.713801 1.103931 8.703183 2.191549 4.861484 4.610127 4.316023 4.592959 7.173349 6.501476 6.851275 9.519800 8.976716 1.810409 0.000000 3.444404 9.643788 4.185506 7.506710 6.752795 6.749621 5.562583 8.058854 7.169275 4.205755 8.263893 6.069050 2.166869 10.266442 1.105728 10.545862 6.600700 5.665150 8.906940 8.366341 6.485072 8.093854 7.531803 2.538333 2.557643 11.244666 9.737261 0.000000 2.719235 8.524770 4.040578 6.355393 5.561717 6.035119 4.625119 7.129820 6.702247 3.617235 7.178260 4.954301 2.182058 9.052106 1.103370 9.142016 6.047395 4.530512 8.098602 7.318600 6.261404 7.708476 6.948888 2.550461 3.107936 10.088494 8.577628 1.789487 0.000000 2.803005 8.068465 2.912149 5.886330 6.037451 5.419383 4.319976 6.658706 6.100893 3.056766 6.707819 5.140293 2.183169 8.629536 1.102863 9.011726 5.129463 4.239941 7.495510 7.103678 5.560637 6.968551 6.615873 3.112366 2.517536 9.583057 8.042466 1.788321 1.796539 0.000000 8.870962 3.445615 8.669963 4.169691 7.394357 6.751064 6.860374 5.546128 8.058003 8.154595 4.208122 7.066927 10.179026 2.168145 10.153358 1.105776 6.903588 6.042197 5.890171 5.598794 8.931838 8.247878 8.203462 10.818014 10.643817 2.541188 2.552939 11.217460 9.786130 9.662610 0.000000 7.195629 2.797950 7.239041 2.913584 5.663877 5.379309 5.263654 4.304870 6.706431 6.584248 3.055037 5.354401 8.538045 2.182883 8.589319 1.102896 5.677167 4.457027 4.911299 4.243243 7.533526 7.073102 6.779079 9.117139 9.058597 3.111617 2.519494 9.671806 8.197323 8.199829 1.787911 0.000000 8.396697 2.725853 8.336573 4.050612 6.360791 6.007545 6.246490 4.619875 7.107041 7.700122 3.630832 6.204855 9.818527 2.183776 10.055457 1.103474 6.398900 5.657107 4.893355 4.407624 8.081968 7.263259 7.071143 10.359619 10.255152 2.549047 3.108424 11.154873 9.732297 9.685895 1.789623 1.795574 0.000000 C11H17NO4 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 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:16,15,9,14,13,8,12,6,7,11,10,5,4,3,2,1/CRV:7.2,10.3,11.3,12.1,13.1,14.1/rA:33OOO1O1N1CCCCC3C3C2CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s1s3s7;s2s4s8;s5s7;s1;s2;s13;s14;s6;s7;s8;s8;s9;s9;s9;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8735126 0.2309834 0.2209242 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= 8515 NPrTT= 43165 LenC2= 7530 LenP2D= 24259. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.47D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 191 191 191 191 191 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -783.636262383566 -783.745703635224 -0.109441251657 -783.795536083086 -0.049832447862 -783.324262273589 0.471273809497 -783.998773167865 -0.674510894276 -784.022385557462 -0.023612389597 -784.027240052832 -0.004854495370 -784.027613748108 -0.000373695276 -784.027650242877 -0.000036494769 -784.027657874908 -0.000007632031 -784.027829765078 -0.000171890170 -784.027829662035 0.000000103043 -784.027829915836 -0.000000253801 -784.027829972470 -0.000000056634 -784.027830009023 -0.000000036553 -784.027830009924 -0.000000000902 -784.027830010091 -0.000000000167 -784.027830010110 -0.000000000018 -784.027830010 18 7.802461817910e+02 -4.041739659965e+03 1.372494495254e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739586. IVT= 134176 IEndB= 134176 NGot= 402653184 MDV= 223620939 LenX= 223620939 LenY= 223582862 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= 18915 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182615144. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.11D-15 1.00D-09 XBig12= 1.73D+02 4.14D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.11D-15 1.00D-09 XBig12= 1.68D+02 2.96D+00. 99 vectors produced by pass 2 Test12= 8.11D-15 1.00D-09 XBig12= 7.40D-01 7.20D-02. 99 vectors produced by pass 3 Test12= 8.11D-15 1.00D-09 XBig12= 3.46D-04 1.31D-03. 56 vectors produced by pass 4 Test12= 8.11D-15 1.00D-09 XBig12= 2.30D-08 2.79D-05. 4 vectors produced by pass 5 Test12= 8.11D-15 1.00D-09 XBig12= 1.64D-12 8.81D-08. 1 vectors produced by pass 6 Test12= 8.11D-15 1.00D-09 XBig12= 3.69D-16 1.53D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 457 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.863 -3.249 119.053 -0.298 0.988 123.973 224.695 -17.603 194.203 -0.166 10.843 251.067 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1679.400S Fri Feb 9 13:43:32 2018 -18.81766 -18.81487 -18.77363 -18.77339 -14.01258 -10.04525 -10.04141 -9.96471 -9.96390 -9.95923 -9.94863 -9.93501 -9.92579 -9.90014 -9.89999 -9.89400 -1.02141 -1.01752 -0.94406 -0.94019 -0.83663 -0.77341 -0.72485 -0.70982 -0.68607 -0.65385 -0.60277 -0.59279 -0.54805 -0.52436 -0.50536 -0.48776 -0.46502 -0.45431 -0.44769 -0.43182 -0.42055 -0.41311 -0.40931 -0.40041 -0.39561 -0.37494 -0.37142 -0.36077 -0.35330 -0.34991 -0.34292 -0.33450 -0.33154 -0.32854 -0.32078 -0.31253 -0.30271 -0.30003 -0.29816 -0.29642 -0.28535 -0.26783 -0.26661 -0.24282 -0.23655 -0.05842 -0.05726 -0.01577 -0.00870 0.03965 0.04478 0.07483 0.08190 0.09217 0.09695 0.09809 0.10334 0.11576 0.11753 0.12342 0.13319 0.13870 0.15002 0.15275 0.15680 0.15973 0.16289 0.16986 0.17259 0.18094 0.18424 0.18799 0.19256 0.19540 0.20324 0.20975 0.22002 0.22360 0.24010 0.24533 0.24798 0.25476 0.26192 0.26683 0.26828 0.27947 0.28267 0.28973 0.29347 0.30171 0.31084 0.33386 0.33768 0.34860 0.35364 0.36162 0.37889 0.39433 0.40577 0.41367 0.42544 0.43370 0.43735 0.44940 0.45483 0.46538 0.48266 0.49684 0.50933 0.51544 0.52104 0.55266 0.56306 0.58068 0.60564 0.63337 0.65247 0.68652 0.70883 0.73176 0.76291 0.78963 0.79881 0.81096 0.81741 0.83766 0.84623 0.85556 0.86744 0.88476 0.89307 0.91635 0.92664 0.93804 0.96221 0.98429 0.99812 1.01482 1.03437 1.05358 1.07052 1.07169 1.07383 1.08175 1.08939 1.10456 1.11112 1.12441 1.13652 1.16982 1.18113 1.21398 1.23780 1.30525 1.31129 1.36596 1.41080 1.44396 1.65374 1.67253 1.72716 1.74586 22.35637 22.41866 22.47822 22.48159 22.53004 22.58396 22.60592 22.60647 22.63849 22.65423 22.66443 31.49564 41.49336 41.50243 41.53552 41.55123 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 29 30 31 32 33 O O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.249184 -0.262114 -0.232879 -0.259790 -0.015661 -0.076867 -0.242656 -0.556593 -0.723834 0.217882 0.266576 -0.174430 -0.258617 -0.264724 -0.664059 -0.661172 0.261862 0.347129 0.255565 0.271480 0.242064 0.215092 0.232037 0.231871 0.234965 0.226712 0.236260 0.221229 0.233678 0.248574 0.219940 0.248715 0.230949 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 15 16 O O O O N C C C C C C C C C C C -0.249184 -0.262114 -0.232879 -0.259790 -0.015661 0.184995 0.104473 -0.029548 -0.034640 0.217882 0.266576 -0.174430 0.208220 0.198247 0.039421 0.038432 0.00000 -4.22862563e-01 -2.66857515e-01 -8.03030525e-01 1.63863029e+02 -3.24887096e+00 1.19052703e+02 -2.97508815e-01 9.87969067e-01 1.23973448e+02 -8.8130 -2.8603 -0.0008 0.0004 0.0007 8.5715 18.6150 23.6114 37.6390 1 2 3 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