Gaussian 09 GINC-KIMIK2024 CBGUSER 000029488 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 194.12259999999992 0 1 AuxInfo=1/0/N:7,8,15,13,12,10,5,11,6,9,14,4,2,3,1/E:(1,2)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1/rA:30OOO1NCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s2s6;s6;s1s10;s9;s11s12;s1s3s4;s4;s5;s7;s7;s7;s8;s8;s8;s10;s12;s13;s2;s4;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28315.inp" -scrdir="/scratch/" chk=000029488.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000029488 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 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 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 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 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 1 1 2 2 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 10 10 11 12 12 13 15 15 15 11 14 9 26 14 14 15 27 6 7 8 16 9 10 17 18 19 20 21 22 12 11 23 13 13 24 25 28 29 30 1.3609 1.4084 1.3625 0.9726 1.2276 1.3797 1.4444 1.0154 1.4929 1.5398 1.5399 1.0969 1.3948 1.3949 1.0957 1.0952 1.0955 1.0957 1.0955 1.0953 1.3948 1.3949 1.0871 1.3948 1.3949 1.0868 1.0866 1.0925 1.0927 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 9 14 14 15 6 6 6 7 7 8 5 5 9 5 5 5 17 17 18 5 5 5 20 20 21 2 2 6 6 6 11 1 1 10 9 9 13 11 11 12 1 1 3 4 4 4 28 28 29 1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 14 26 15 27 27 7 8 16 8 16 16 9 10 10 17 18 19 18 19 19 20 21 22 21 22 22 6 12 12 11 23 23 10 13 13 13 24 24 12 25 25 3 4 4 28 29 30 29 30 30 114.9564 109.0477 123.567 118.221 118.212 112.4212 112.4257 109.9624 109.8761 105.8747 105.8709 120.7254 119.2757 119.9989 110.7907 112.0487 110.5069 107.8512 107.8402 107.6389 110.7898 110.5054 112.039 107.859 107.845 107.6394 120.7428 119.2572 120.0 120.0034 120.974 119.0226 120.0193 119.9849 119.9959 120.0011 120.7863 119.2125 120.0007 120.3735 119.6258 123.6436 110.7561 125.6002 111.4259 108.1794 108.1801 109.8474 109.856 109.3007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 14 14 11 11 26 26 15 15 27 27 14 14 14 27 27 27 7 7 8 8 16 16 6 6 6 8 8 8 16 16 16 6 6 6 7 7 7 16 16 16 5 5 10 10 5 5 9 9 2 2 6 6 6 6 23 23 1 1 10 10 9 9 24 24 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 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 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 11 11 14 14 9 9 14 14 14 14 15 15 15 15 15 15 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 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 13 13 13 13 10 13 3 4 6 12 1 3 1 3 28 29 30 28 29 30 9 10 9 10 9 10 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 2 12 2 12 11 23 11 23 13 24 13 24 1 13 1 13 12 25 12 25 11 25 11 25 90.0208 -89.9916 -0.1254 179.9971 -179.9725 -0.0537 179.9975 0.1228 -0.0305 -179.9051 0.0557 -120.7913 120.9137 -179.9164 59.2367 -59.0583 -117.6704 62.2978 117.7076 -62.3242 0.0196 179.9878 55.2439 -65.2566 174.7082 -178.7417 60.7577 -59.2774 -64.8423 174.6572 54.622 -55.2498 -174.7362 65.2356 178.7384 59.252 -60.7762 64.8365 -54.6499 -174.6781 -0.1002 179.9816 179.9318 0.0136 -179.973 -0.0152 -0.0045 179.9533 -179.933 0.0653 -0.0136 179.9847 179.983 -0.0045 0.0244 -179.9632 -179.983 -0.0148 0.0045 179.9727 0.0045 -179.9639 -179.9938 0.0378 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 180 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 30 30 30 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= 7260 NPrTT= 36945 LenC2= 6603 LenP2D= 21868. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 3.98D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00006 0.00226 0.00254 0.00564 0.01001 0.01412 0.01584 0.01736 0.01899 0.01981 0.02104 0.02122 0.02159 0.02161 0.02172 0.02180 0.02232 0.02353 0.03829 0.04781 0.05317 0.05443 0.05484 0.05509 0.05784 0.06843 0.07375 0.07850 0.13250 0.13969 0.15418 0.15725 0.15951 0.15981 0.16000 0.16008 0.16013 0.16031 0.16109 0.16142 0.16327 0.16398 0.16744 0.17955 0.19478 0.21154 0.22046 0.23212 0.23825 0.24507 0.24959 0.26305 0.27975 0.28371 0.28837 0.32855 0.33793 0.34017 0.34158 0.34173 0.34182 0.34227 0.34288 0.34393 0.34521 0.34590 0.34977 0.35124 0.35160 0.36963 0.38579 0.40282 0.42031 0.42404 0.43714 0.45128 0.45591 0.47159 0.48697 0.50101 0.51350 0.52868 0.78916 1.06160 RFO step: Lambda=-1.37806950D-05. 1 2 3 0.00219542 0.00000236 0.00000000 0.00002018 0.00002013 0.00002013 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.69916 2.68311 2.67302 1.86873 2.37296 2.60004 2.76661 1.92747 2.89088 2.92508 2.93904 2.08839 2.68855 2.66806 2.08807 2.09056 2.08968 2.08730 2.09040 2.09103 2.66906 2.66854 2.06808 2.66835 2.66837 2.07545 2.05976 2.08154 2.08949 2.08984 2.16838 1.92601 2.13012 2.04693 2.10612 1.97238 1.92102 1.86917 1.93578 1.88808 1.87320 2.10684 2.12986 2.04580 1.94329 1.95226 1.92086 1.88421 1.88850 1.87207 1.93692 1.92922 1.93350 1.88909 1.88551 1.88797 2.04207 2.12567 2.11544 2.12145 2.09883 2.06290 1.97503 2.19537 2.11267 2.11377 2.09472 2.07470 2.05720 2.10912 2.11682 2.20952 1.86866 2.20501 1.88453 1.94230 1.94315 1.89670 1.89509 1.90093 -3.03487 0.12229 -0.00132 3.14137 3.11528 -0.02894 3.14143 0.00093 -0.00482 3.13786 -0.00793 -2.08812 2.07078 3.13848 1.05829 -1.06600 -2.41295 0.76947 1.69540 -1.40536 -0.33553 2.84690 0.96298 -1.14693 3.05703 3.12975 1.01984 -1.05939 -1.10347 3.06981 0.99058 -0.99805 -3.09422 1.09644 3.08938 0.99322 -1.09931 1.03034 -1.06582 3.12484 0.02540 -3.11359 3.12807 -0.01091 3.10801 -0.03804 0.00589 -3.14016 -3.12955 0.01098 0.00931 -3.13335 -3.12593 0.00092 0.02003 -3.13631 3.12201 -0.03033 -0.00287 3.12798 -0.00217 -3.13297 3.14047 0.00967 -0.00043 -0.00028 -0.00017 -0.00003 -0.00008 0.00026 0.00005 0.00000 0.00000 -0.00001 -0.00008 0.00006 0.00012 0.00003 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00010 -0.00003 0.00008 -0.00001 -0.00051 -0.00007 -0.00004 0.00013 -0.00003 0.00001 -0.00005 -0.00225 0.00001 -0.00005 -0.00001 0.00005 -0.00006 0.00008 0.00000 0.00004 0.00001 -0.00007 -0.00034 0.00039 -0.00005 -0.00001 -0.00004 0.00000 0.00003 0.00001 0.00002 -0.00005 -0.00001 0.00006 0.00001 0.00001 -0.00003 -0.00016 0.00001 0.00015 -0.00024 0.00021 0.00003 0.00127 -0.00152 0.00025 -0.00021 0.00013 0.00009 0.00011 -0.00004 -0.00006 -0.00079 0.00050 0.00029 -0.00006 0.00001 -0.00005 0.00001 0.00007 0.00002 -0.00017 -0.00020 -0.00015 -0.00013 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00008 -0.00012 -0.00015 -0.00019 -0.00011 -0.00014 -0.00003 -0.00003 -0.00003 0.00006 0.00006 0.00006 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00004 -0.00003 0.00001 0.00002 0.00003 0.00000 0.00000 -0.00003 -0.00001 0.00000 -0.00003 -0.00001 -0.00004 -0.00002 -0.00001 0.00001 0.00006 0.00006 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00059 0.00133 -0.00007 0.00005 -0.00024 -0.00008 0.00026 -0.00009 0.00050 -0.00023 0.00000 -0.00005 -0.00020 0.00026 0.00007 0.00002 0.00003 0.00000 0.00008 0.00010 0.00060 -0.00018 -0.00004 0.00031 -0.00013 0.00008 -0.00004 0.00007 0.00001 0.00005 0.00016 0.00041 0.00019 -0.00064 0.00045 -0.00081 0.00009 0.00026 0.00022 0.00000 0.00034 0.00072 -0.00046 -0.00019 -0.00023 -0.00019 0.00032 -0.00018 -0.00002 0.00032 -0.00017 0.00004 -0.00004 0.00017 -0.00003 0.00004 0.00041 -0.00024 -0.00017 0.00029 -0.00073 0.00044 0.00041 -0.00020 0.00008 0.00041 -0.00080 0.00039 -0.00042 0.00024 0.00027 -0.00078 0.00001 0.00078 0.00008 0.00013 -0.00005 -0.00008 -0.00007 -0.00001 -0.01326 -0.01276 0.00403 0.00280 -0.00017 0.00004 0.00099 -0.00023 0.00111 -0.00012 -0.00036 -0.00038 -0.00041 -0.00047 -0.00049 -0.00053 0.00790 0.00682 0.00812 0.00704 0.00757 0.00649 0.00077 0.00130 0.00080 0.00044 0.00097 0.00047 0.00098 0.00151 0.00101 -0.00328 -0.00340 -0.00345 -0.00246 -0.00259 -0.00264 -0.00279 -0.00291 -0.00297 -0.00042 -0.00063 0.00058 0.00037 0.00058 0.00128 -0.00050 0.00020 -0.00045 -0.00020 -0.00023 0.00002 0.00104 0.00049 0.00035 -0.00019 -0.00080 -0.00115 -0.00032 -0.00067 0.00019 0.00053 -0.00005 0.00028 0.00053 -0.00129 0.00016 -0.00004 0.00018 0.00011 -0.00027 0.00009 -0.00046 0.00016 -0.00003 0.00007 0.00030 -0.00034 -0.00007 -0.00003 -0.00004 0.00000 -0.00006 -0.00006 -0.00066 0.00029 0.00001 -0.00039 0.00021 -0.00008 0.00005 -0.00002 0.00002 -0.00007 -0.00018 -0.00047 -0.00016 0.00055 -0.00039 0.00120 -0.00019 -0.00038 -0.00003 -0.00005 -0.00066 -0.00091 0.00073 0.00012 0.00017 0.00045 -0.00039 0.00015 0.00003 -0.00044 0.00012 -0.00005 0.00018 -0.00022 -0.00003 0.00000 -0.00053 0.00027 0.00025 -0.00029 0.00079 -0.00050 -0.00019 0.00021 -0.00003 -0.00044 0.00086 -0.00043 0.00038 -0.00024 -0.00014 0.00072 -0.00002 -0.00070 -0.00003 -0.00005 0.00004 -0.00001 0.00004 0.00000 0.01375 0.01470 -0.00424 -0.00306 -0.00039 -0.00054 -0.00138 -0.00020 -0.00117 0.00001 0.00190 0.00196 0.00196 0.00169 0.00174 0.00174 -0.01156 -0.00978 -0.01225 -0.01048 -0.01116 -0.00938 -0.00043 -0.00106 -0.00054 0.00020 -0.00043 0.00009 -0.00065 -0.00128 -0.00076 0.00253 0.00276 0.00268 0.00113 0.00137 0.00129 0.00160 0.00184 0.00176 0.00112 0.00127 -0.00055 -0.00040 -0.00128 -0.00170 0.00045 0.00004 0.00052 0.00027 0.00037 0.00011 0.00042 -0.00047 0.00082 -0.00007 -0.00061 -0.00081 0.00041 0.00020 -0.00035 -0.00015 -0.00010 0.00010 -0.00006 0.00004 0.00009 0.00001 -0.00006 0.00004 -0.00001 0.00000 0.00003 -0.00007 -0.00002 0.00002 0.00008 -0.00008 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00004 -0.00007 0.00013 -0.00003 -0.00007 0.00008 0.00000 0.00002 0.00005 0.00003 -0.00002 -0.00002 -0.00006 0.00003 -0.00010 0.00007 0.00039 -0.00011 -0.00015 0.00020 -0.00005 -0.00033 -0.00020 0.00025 -0.00008 -0.00006 0.00026 -0.00007 -0.00004 0.00001 -0.00012 -0.00005 -0.00001 0.00014 -0.00006 -0.00006 0.00004 -0.00011 0.00003 0.00008 0.00004 0.00004 -0.00007 0.00009 -0.00012 0.00001 -0.00001 0.00006 -0.00004 -0.00003 -0.00005 0.00008 -0.00006 -0.00002 0.00008 0.00005 0.00008 -0.00001 -0.00009 -0.00002 -0.00001 0.00048 0.00193 -0.00021 -0.00026 -0.00056 -0.00049 -0.00038 -0.00043 -0.00006 -0.00011 0.00155 0.00158 0.00154 0.00122 0.00125 0.00121 -0.00366 -0.00297 -0.00412 -0.00343 -0.00359 -0.00290 0.00034 0.00024 0.00026 0.00064 0.00055 0.00057 0.00032 0.00022 0.00024 -0.00076 -0.00065 -0.00078 -0.00133 -0.00122 -0.00135 -0.00118 -0.00107 -0.00120 0.00069 0.00062 0.00004 -0.00002 -0.00073 -0.00044 -0.00006 0.00023 0.00007 0.00006 0.00014 0.00013 0.00140 0.00003 0.00112 -0.00025 -0.00147 -0.00200 0.00009 -0.00044 -0.00017 0.00036 -0.00016 0.00038 2.69910 2.68315 2.67311 1.86874 2.37291 2.60007 2.76660 1.92747 2.89091 2.92500 2.93902 2.08841 2.68863 2.66797 2.08807 2.09056 2.08968 2.08731 2.09042 2.09107 2.66899 2.66867 2.06804 2.66828 2.66845 2.07545 2.05977 2.08159 2.08952 2.08982 2.16836 1.92594 2.13015 2.04684 2.10619 1.97278 1.92091 1.86902 1.93598 1.88804 1.87287 2.10664 2.13012 2.04572 1.94323 1.95252 1.92080 1.88418 1.88851 1.87195 1.93687 1.92920 1.93364 1.88904 1.88544 1.88801 2.04196 2.12571 2.11552 2.12149 2.09887 2.06282 1.97512 2.19525 2.11268 2.11375 2.09477 2.07466 2.05717 2.10906 2.11690 2.20946 1.86864 2.20509 1.88458 1.94237 1.94314 1.89662 1.89507 1.90092 -3.03439 0.12422 -0.00153 3.14111 3.11472 -0.02944 3.14105 0.00050 -0.00489 3.13775 -0.00639 -2.08655 2.07232 3.13969 1.05953 -1.06478 -2.41661 0.76650 1.69128 -1.40880 -0.33911 2.84400 0.96332 -1.14669 3.05729 3.13039 1.02039 -1.05882 -1.10315 3.07003 0.99082 -0.99881 -3.09486 1.09566 3.08805 0.99200 -1.10066 1.02916 -1.06689 3.12364 0.02608 -3.11296 3.12811 -0.01094 3.10728 -0.03848 0.00583 -3.13993 -3.12948 0.01104 0.00945 -3.13322 -3.12453 0.00095 0.02115 -3.13656 3.12055 -0.03232 -0.00278 3.12753 -0.00234 -3.13260 3.14031 0.01005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002252 0.000283 0.008021 0.002195 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.450239e-06 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 1 1 2 2 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 10 10 11 12 12 13 15 15 15 11 14 9 26 14 14 15 27 6 7 8 16 9 10 17 18 19 20 21 22 12 11 23 13 13 24 25 28 29 30 1.4283 1.4198 1.4145 0.9889 1.2557 1.3759 1.464 1.02 1.5298 1.5479 1.5553 1.1051 1.4227 1.4119 1.105 1.1063 1.1058 1.1046 1.1062 1.1065 1.4124 1.4121 1.0944 1.412 1.412 1.0983 1.09 1.1015 1.1057 1.1059 -DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 11 9 14 14 15 6 6 6 7 7 8 5 5 9 5 5 5 17 17 18 5 5 5 20 20 21 2 2 6 6 6 11 1 1 10 9 9 13 11 11 12 1 1 3 4 4 4 28 28 29 1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 14 26 15 27 27 7 8 16 8 16 16 9 10 10 17 18 19 18 19 19 20 21 22 21 22 22 6 12 12 11 23 23 10 13 13 13 24 24 12 25 25 3 4 4 28 29 30 29 30 30 124.2388 110.352 122.0469 117.2806 120.6719 113.0093 110.0661 107.0955 110.912 108.1792 107.3267 120.713 122.0322 117.2156 111.3422 111.8562 110.0574 107.9575 108.2032 107.2617 110.9772 110.536 110.7816 108.237 108.0317 108.1727 117.002 121.792 121.2058 121.5501 120.2542 118.1952 113.1611 125.7856 121.0473 121.1099 120.0184 118.8717 117.8686 120.8434 121.285 126.5961 107.0661 126.3377 107.9758 111.2854 111.3341 108.6732 108.5807 108.9152 -DE/DX = -0.0023|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0013|-DE/DX = -0.0015|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0008|-DE/DX = 0.0005|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 14 14 11 11 26 26 15 15 27 27 14 14 14 27 27 27 7 7 8 8 16 16 6 6 6 8 8 8 16 16 16 6 6 6 7 7 7 16 16 16 5 5 10 10 5 5 9 9 2 2 6 6 6 6 23 23 1 1 10 10 9 9 24 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 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 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 11 11 14 14 9 9 14 14 14 14 15 15 15 15 15 15 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 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 13 13 13 10 13 3 4 6 12 1 3 1 3 28 29 30 28 29 30 9 10 9 10 9 10 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 2 12 2 12 11 23 11 23 13 24 13 24 1 13 1 13 12 25 12 25 11 25 11 -173.8854 7.0068 -0.0756 179.987 178.4922 -1.6584 179.9907 0.0531 -0.2764 179.786 -0.4546 -119.6406 118.6469 179.8215 60.6354 -61.0771 -138.2521 44.0873 97.1393 -80.5214 -19.2242 163.1151 55.1747 -65.7141 175.1549 179.3213 58.4325 -60.6985 -63.2241 175.8871 56.7561 -57.1843 -177.2856 62.8214 177.0085 56.9072 -62.9858 59.0343 -61.067 179.04 1.4551 -178.3953 179.2251 -0.6253 178.0757 -2.1793 0.3373 -179.9178 -179.31 0.6293 0.5332 -179.5276 -179.1024 0.0529 1.1476 -179.6971 178.8782 -1.7376 -0.1644 179.2199 -0.1245 -179.5059 179.9355 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 0 194.12259999999992 AuxInfo=1/0/N:7,8,15,13,12,10,5,11,6,9,14,4,2,3,1/E:(1,2)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1/rA:30OOO1NCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s2s6;s6;s1s10;s9;s11s12;s1s3s4;s4;s5;s7;s7;s7;s8;s8;s8;s10;s12;s13;s2;s4;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.513127 0.000000 2.325149 5.941349 0.000000 2.294397 7.575100 2.320020 0.000000 4.878887 2.856263 5.369144 6.749779 0.000000 3.658617 2.396838 4.298456 5.679842 1.492917 0.000000 5.286120 3.940613 6.233111 7.177810 1.539840 2.520621 0.000000 5.286944 3.939873 5.209586 6.753246 1.539892 2.520731 2.520857 0.000000 4.150694 1.362521 4.718234 6.232967 2.510383 1.394787 3.584544 3.584921 0.000000 2.386868 3.665643 3.303526 4.367487 2.492239 1.394900 3.086575 3.086922 2.415926 0.000000 1.360923 4.152215 2.671131 3.532558 3.777201 2.416043 4.381365 4.381982 2.789772 1.394858 0.000000 3.658301 2.379012 4.299119 5.679226 3.789132 2.415887 4.745357 4.745884 1.394839 2.789633 2.415982 0.000000 2.386427 3.654041 3.304420 4.366709 4.282544 2.789706 5.068731 5.069381 2.415999 2.415887 1.394826 1.394900 0.000000 1.408370 6.239358 1.227621 1.379680 5.546572 4.413113 6.146455 5.599238 4.913939 3.182534 2.335171 4.412573 3.181818 0.000000 3.677120 8.682881 2.900194 1.444363 7.824521 6.828585 8.339682 7.607978 7.379171 5.565537 4.810789 6.827886 5.564698 2.488643 0.000000 5.759478 2.363329 6.172527 7.693722 1.096864 2.133079 2.120899 2.120893 2.585486 3.398849 4.548548 3.977590 4.777403 6.435822 8.762006 0.000000 5.414891 3.799625 6.665315 7.476984 2.183910 2.753720 1.095712 3.482310 3.518734 3.372963 4.468784 4.579846 4.976857 6.460304 8.740558 2.492205 0.000000 4.820425 4.730728 5.871748 6.542859 2.199278 2.848636 1.095229 2.795472 4.103109 2.892511 4.164126 5.080257 5.105009 5.653226 7.687844 3.056685 1.770834 0.000000 6.328517 4.563229 7.138820 8.130645 2.180159 3.463028 1.095488 2.760489 4.450038 4.110662 5.441816 5.702513 6.117503 7.117533 9.234005 2.420121 1.770919 1.768261 0.000000 5.416309 3.798257 4.928513 6.762897 2.183939 2.753880 3.482285 1.095703 3.519369 3.373526 4.469844 4.580773 4.978003 5.539415 7.505689 2.492137 4.334170 3.809130 3.764891 0.000000 6.329104 4.562801 6.255390 7.754341 2.180198 3.463133 2.760282 1.095504 4.450475 4.110843 5.442268 5.703069 6.118083 6.645635 8.571792 2.420270 3.764769 3.131790 2.546601 1.771137 0.000000 4.820995 4.729957 4.720371 6.053720 2.199288 2.848510 2.795538 1.095339 4.103234 2.892570 4.164442 5.080486 5.105339 5.026354 6.852070 3.056717 3.809152 2.624188 3.132297 1.770846 1.768368 0.000000 2.613063 4.557292 3.477682 4.243145 2.709821 2.165241 2.962348 2.963080 3.407530 1.087076 2.144448 3.876595 3.394357 3.255271 5.377435 3.771747 3.455854 2.419350 3.893333 3.456963 3.893710 2.419970 0.000000 4.529704 2.629392 5.056924 6.440255 4.670933 3.405964 5.645459 5.645940 2.162951 3.876316 3.395451 1.086757 2.146271 5.218742 7.535299 4.668659 5.385480 6.072333 6.551743 5.386330 6.552318 6.072529 4.963207 0.000000 2.635464 4.526868 3.496185 4.266303 5.369130 3.876277 6.119206 6.120136 3.398146 3.403096 2.158447 2.150564 1.086588 3.276614 5.398944 5.842809 5.972912 6.106286 7.179716 5.974561 7.180555 6.106901 4.292545 2.462433 0.000000 5.894084 0.972562 6.294486 7.932819 3.818984 3.195677 4.865683 4.865172 1.915012 4.330886 4.555863 2.380299 3.769648 6.605853 9.026590 3.320045 4.624726 5.634763 5.500652 4.623757 5.500432 5.634153 5.305803 2.200942 4.464818 0.000000 2.396445 7.900554 3.195442 1.015400 7.035351 5.966079 7.271863 7.186265 6.538985 4.610421 3.752691 5.965328 4.609471 2.063850 2.122229 8.001492 7.467660 6.573241 8.243481 7.323851 8.167125 6.474146 4.441016 6.726525 4.464862 8.259422 0.000000 3.983647 8.459965 2.519118 2.105351 7.674465 6.716906 8.361623 7.315440 7.222000 5.569801 4.895819 6.715847 5.568542 2.609655 1.092470 8.557819 8.843944 7.793463 9.217705 7.072288 8.270112 6.607582 5.439956 7.393775 5.458135 8.792854 3.008856 0.000000 4.248107 9.321274 3.640057 2.065190 8.156932 7.303807 8.536216 7.840877 8.012477 5.994660 5.420405 7.592373 6.343081 3.180285 1.092707 9.152254 8.995322 7.780204 9.367684 7.831835 8.731878 6.976582 5.613499 8.376381 6.278997 9.747000 2.461644 1.788321 0.000000 4.248485 9.318675 3.642271 2.065159 8.688859 7.593592 9.208767 8.568813 8.013234 6.344324 5.421053 7.304022 5.994726 3.180942 1.092654 9.596544 9.529011 8.578603 10.144292 8.440521 9.560888 7.857710 6.256802 7.904927 5.635573 9.574154 2.460619 1.788372 1.782460 0.000000 1.0658266 0.3164809 0.2746401 -9.95710 -9.94843 -9.92950 -9.90162 -9.90035 -9.90001 -9.89551 -9.89058 -9.87077 -9.86877 -1.02877 -0.99054 -0.94630 -0.85713 -0.78398 -0.72685 -0.68750 -0.66546 -0.64767 -0.60625 -0.58502 -0.56994 -0.54018 -0.52425 -0.50398 -0.48264 -0.44831 -0.43220 -0.41642 -0.40799 -0.39515 -0.39171 -0.37819 -0.37717 -0.37307 -0.36652 -0.35914 -0.34534 -0.34184 -0.33593 -0.32880 -0.31484 -0.28946 -0.28282 -0.27797 -0.27142 -0.25049 -0.22935 -0.21977 -0.21592 -0.18680 -0.03323 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7.125375 0.000000 3.700056 2.419158 5.393759 5.944197 1.529786 0.000000 5.191137 4.171241 7.283966 7.195988 1.547884 2.566583 0.000000 5.477587 3.619031 7.466754 7.574312 1.555274 2.528195 2.556047 0.000000 4.223008 1.414502 5.334910 6.419957 2.566625 1.422717 3.783427 3.443652 0.000000 2.370839 3.698232 4.355081 4.587272 2.573870 1.411875 3.054230 3.301461 2.419677 0.000000 1.428332 4.216269 2.977115 3.623956 3.876074 2.464535 4.420315 4.549098 2.802121 1.412129 0.000000 3.774292 2.469977 4.283260 5.770137 3.871001 2.470073 4.950807 4.655012 1.412405 2.800646 2.419030 0.000000 2.528375 3.761612 2.913400 4.385255 4.408472 2.879140 5.233262 5.132000 2.459603 2.458596 1.412030 1.412039 0.000000 1.419841 6.637222 1.255718 1.375881 6.291657 4.962206 6.566294 6.841332 5.234185 3.719792 2.517572 4.459560 3.056304 0.000000 3.654138 9.120398 2.905850 1.464026 8.570855 7.347792 8.639299 9.019348 7.714548 6.017258 4.959538 6.920251 5.509153 2.484769 0.000000 5.784209 2.335537 7.492200 8.007024 1.105128 2.134365 2.164403 2.159619 2.614383 3.427277 4.589551 4.018494 4.848594 7.073609 9.428650 0.000000 5.199541 4.253301 7.128181 7.149010 2.204949 2.806946 1.104960 3.526465 3.842766 3.228121 4.430274 4.893469 5.160126 6.483959 8.545002 2.540505 0.000000 4.719777 4.920814 6.975845 6.559922 2.212412 2.896455 1.106278 2.815604 4.278214 2.880103 4.226499 5.278163 5.281417 6.108272 8.000257 3.101296 1.788448 0.000000 6.263872 4.755727 8.384838 8.234439 2.189255 3.514628 1.105812 2.806101 4.629830 4.121164 5.504764 5.894052 6.283850 7.649802 9.679243 2.479368 1.790854 1.781204 0.000000 5.732482 3.255646 7.494730 7.846327 2.206561 2.765977 3.521191 1.104554 3.258694 3.660593 4.692710 4.389235 5.019556 7.007067 9.250701 2.500924 4.381050 3.846303 3.804881 0.000000 6.487446 4.314768 8.537826 8.545684 2.202176 3.493350 2.785184 1.106192 4.377238 4.298665 5.602704 5.664712 6.205148 7.873504 9.999072 2.508521 3.811700 3.121241 2.579978 1.791215 0.000000 4.980965 4.402029 7.101665 6.928581 2.205556 2.809181 2.837944 1.106523 3.912098 3.090967 4.297540 4.923235 5.104614 6.347256 8.363912 3.090388 3.846265 2.648568 3.208497 1.789158 1.792082 0.000000 2.515374 4.592495 4.811052 4.490292 2.797156 2.178999 2.803387 3.345742 3.423315 1.094378 2.156875 3.894509 3.433573 3.929584 5.952610 3.814569 3.093859 2.249441 3.819555 3.951789 4.212040 2.874354 0.000000 4.682864 2.718730 4.734750 6.512939 4.745934 3.461779 5.892384 5.491608 2.180183 3.898922 3.414191 1.098283 2.167420 5.154893 7.536732 4.703977 5.788172 6.308290 6.778679 5.082708 6.456294 5.854080 4.992771 0.000000 2.815088 4.652730 2.232339 4.172177 5.498445 3.969052 6.288983 6.184524 3.451819 3.448049 2.181748 2.186410 1.089976 2.800701 5.065972 5.917419 6.163656 6.289793 7.351903 6.018683 7.267891 6.106633 4.330513 2.508566 0.000000 6.093814 0.988888 6.794245 8.213349 3.832359 3.255342 5.131922 4.546136 1.987881 4.404951 4.667960 2.517601 3.923040 6.941111 9.417177 3.293126 5.132467 5.874488 5.719978 4.060690 5.238328 5.304018 5.380590 2.340392 4.644482 0.000000 2.304599 7.905808 3.220843 1.019974 6.829292 5.812918 6.754561 7.200129 6.501854 4.406253 3.728268 6.062076 4.751575 2.054229 2.169611 7.785864 6.777509 6.003152 7.739693 7.579459 8.104374 6.466751 4.072662 6.918270 4.754056 8.395762 0.000000 3.913520 9.027989 2.438151 2.086158 8.825929 7.490717 9.026074 9.337934 7.654786 6.253039 5.033924 6.694841 5.298866 2.536813 1.101506 9.600639 8.880445 8.496832 10.100646 9.472421 10.364910 8.773651 6.374444 7.169165 4.662115 9.211253 3.017940 0.000000 4.272214 9.749060 3.665111 2.131023 9.119778 7.942108 9.229021 9.400648 8.347005 6.600076 5.596020 7.577811 6.176766 3.216598 1.105712 10.025271 9.243693 8.524779 10.239077 9.595892 10.367245 8.659626 6.473348 8.197497 5.744065 10.060774 2.576114 1.793269 0.000000 4.270204 9.747208 3.656071 2.131765 9.069762 7.907177 8.969141 9.616770 8.343325 6.560554 5.591987 7.603615 6.210031 3.211611 1.105896 9.926645 8.783382 8.302229 9.988860 9.943741 10.554650 8.966033 6.404900 8.242496 5.807467 10.072405 2.579306 1.792379 1.799554 0.000000 1.1825806 0.2746863 0.2338818 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= 176 176 176 176 177 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7260 NPrTT= 36945 LenC2= 6488 LenP2D= 21407. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 4.49D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 175 175 175 175 175 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -707.322801375409 -707.275159417056 0.047641958353 -707.559734622291 -0.284575205235 -707.493679070863 0.066055551428 -707.648489093883 -0.154810023020 -707.692498862026 -0.044009768142 -707.692862774466 -0.000363912440 -707.693125570827 -0.000262796361 -707.693133650037 -0.000008079210 -707.693164746375 -0.000031096338 -707.693164522073 0.000000224302 -707.693165197177 -0.000000675105 -707.693165278008 -0.000000080831 -707.693165303219 -0.000000025210 -707.693165305278 -0.000000002059 -707.693165305362 -0.000000000084 -707.693165305404 -0.000000000041 -707.693165305387 0.000000000016 -707.693165305 18 7.052570990896e+02 -3.642326276869e+03 1.234959691442e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772945. IVT= 117970 IEndB= 117970 NGot= 939524096 MDV= 806715932 LenX= 806715932 LenY= 806683091 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.04473575e-01 -3.57153249e-01 -6.17259445e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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 0.042113291 0.009671014 -0.023263973 -0.033006464 0.009298612 0.007709090 -0.009102150 -0.000291089 0.036801349 -0.020644061 -0.006300149 -0.008383500 -0.016256289 0.015532447 0.002307883 -0.007726150 0.013949294 -0.000555589 -0.000613233 -0.001910589 -0.002789166 0.001051793 -0.001138614 0.003107086 0.021448763 -0.005072533 -0.004894817 0.006050068 -0.002299187 -0.002593480 -0.036873211 -0.009155148 0.007674032 0.009887733 -0.006247435 -0.002832457 0.004861695 -0.010479667 -0.000843898 0.026438666 0.006426603 -0.017133981 0.003321848 0.000753505 -0.003732761 -0.002882767 -0.006800645 0.001734214 -0.001502657 -0.003783985 -0.004974876 0.006145954 0.003153968 -0.002136214 -0.004764830 0.004642577 0.001061188 0.001619207 -0.002186513 0.005588157 -0.005078174 0.004588254 0.000334209 0.006112461 0.003002497 -0.001895956 0.000522065 0.005290786 -0.000341098 -0.002228756 -0.007688149 0.001687925 0.005498117 -0.002634450 -0.000634014 -0.005447151 -0.013665235 0.003584587 -0.002225031 -0.000899461 -0.004727306 -0.003653805 -0.000794237 0.003384212 0.006798275 0.008559672 0.003020765 0.010134793 -0.003522144 0.003738388 0.042113291 0.010959983 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -707.701828742522 -707.709918679400 -0.008089936877 -707.709911222220 0.000007457180 -707.709942756162 -0.000031533942 -707.709962244357 -0.000019488195 -707.709964664884 -0.000002420527 -707.710028672596 -0.000064007712 -707.710029028124 -0.000000355529 -707.710028955967 0.000000072157 -707.710029050310 -0.000000094343 -707.710029051557 -0.000000001247 -707.710029051835 -0.000000000278 -707.710029051868 -0.000000000034 -707.710029051892 -0.000000000024 -707.710029052 14 7.042852917399e+02 -3.587830625516e+03 1.208274232834e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772945. IVT= 117970 IEndB= 117970 NGot= 939524096 MDV= 806715932 LenX= 806715932 LenY= 806683091 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.808460 -18.789609 -18.747734 -14.035244 -10.050687 -9.963266 -9.961074 -9.934895 -9.910501 -9.908018 -9.902208 -9.901866 -9.900209 -9.878262 -9.876463 -1.010779 -0.965567 -0.936216 -0.856350 -0.778267 -0.722143 -0.687850 -0.662721 -0.645664 -0.607232 -0.575763 -0.571575 -0.539361 -0.523407 -0.489501 -0.475727 -0.442913 -0.426770 -0.420744 -0.400535 -0.394311 -0.385559 -0.382936 -0.379191 -0.369803 -0.360282 -0.355940 -0.343693 -0.336029 -0.328756 -0.319935 -0.313605 -0.307446 -0.291714 -0.282218 -0.275027 -0.259877 -0.229079 -0.224629 -0.218814 -0.182222 -0.036550 -0.026666 0.004538 0.032001 0.051847 0.069847 0.093428 0.097893 0.104157 0.106187 0.124698 0.130507 0.137032 0.138260 0.142020 0.155845 0.166331 0.169171 0.169588 0.181704 0.182139 0.187844 0.191721 0.198188 0.209933 0.224530 0.225200 0.235809 0.241082 0.249867 0.261646 0.270072 0.275764 0.281109 0.287915 0.300032 0.313334 0.318197 0.331694 0.334944 0.340266 0.342839 0.352225 0.369581 0.373277 0.385401 0.394486 0.399877 0.406454 0.410675 0.419372 0.438003 0.447624 0.451131 0.465809 0.484320 0.490010 0.500998 0.511917 0.533567 0.540217 0.554306 0.562755 0.579614 0.600627 0.620119 0.625390 0.661104 0.686652 0.709937 0.738073 0.740729 0.743813 0.771624 0.805677 0.819831 0.841435 0.850434 0.864438 0.896746 0.909978 0.932053 0.941345 0.958658 0.962509 0.993625 1.007098 1.050879 1.055122 1.073088 1.078433 1.080791 1.094945 1.111157 1.117056 1.138032 1.143414 1.165445 1.200461 1.242426 1.284060 1.299713 1.338999 1.393366 1.417341 1.457065 1.675574 1.691784 1.765629 22.300529 22.367198 22.535636 22.539062 22.568135 22.596298 22.636108 22.678409 22.700885 22.715412 22.793445 31.465404 41.510773 41.530821 41.540920 29.115469 29.117054 29.117551 22.046258 15.960059 15.956938 15.955987 15.958211 15.954676 15.954457 15.954276 15.953154 15.958828 15.957120 15.957206 2.444929 2.575080 2.749585 2.061879 1.583765 1.445798 1.743492 1.567567 1.725683 1.349274 1.822797 1.501619 1.623042 1.479163 1.656729 1.459680 1.534870 1.563128 1.293763 1.765216 1.183455 1.648855 1.261366 1.155337 1.300248 1.330502 1.271787 1.511499 1.476906 1.102643 1.747966 1.710280 2.141116 1.229945 1.459745 1.368507 1.951117 2.437573 1.928746 1.234275 1.826474 1.415667 1.917819 2.288302 1.530577 1.994779 1.709619 1.258210 1.556685 1.701238 1.535995 1.114634 1.223496 1.339193 1.336534 1.043476 1.284133 1.536948 1.663822 0.958016 1.467321 1.619029 1.299367 1.081094 1.184068 1.318788 1.363463 1.358376 1.774015 1.387888 1.527528 1.375930 1.385210 1.431763 1.765965 1.506178 1.577375 1.333377 1.655393 1.324472 1.525337 2.077638 1.378180 2.123640 1.773785 2.029865 2.123410 1.511193 2.224069 1.836462 1.978307 1.988428 2.022635 2.079017 2.573092 2.035710 1.974530 2.056315 2.512876 2.046906 1.898037 2.683315 1.917084 2.005024 2.409411 2.377752 2.413113 3.256892 2.065490 2.576563 2.242569 2.464767 2.662460 2.545229 2.289064 2.594393 2.707461 2.953565 2.861747 3.048067 2.961275 3.080004 2.805242 2.990298 2.694932 2.947807 2.838812 2.889788 2.795711 2.575968 2.770890 2.624606 2.690363 2.615777 2.663953 2.652726 2.609107 2.856423 2.990537 2.739811 2.878869 2.827919 2.786551 3.482917 2.856347 3.338177 3.040315 5.087300 5.064387 5.243691 57.407906 57.394451 57.405229 57.396519 57.408668 57.401896 57.396937 57.393930 57.389057 57.398003 57.384645 80.073692 105.846745 105.848115 105.842188 7.042852917399D+02 PT5795S Wed May 3 05:46:52 2017 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 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 -0.318523 -0.412722 -0.243561 -0.372276 -0.248477 0.504028 -0.706088 -0.701361 0.085311 -0.540674 0.380341 -0.400127 -0.368183 0.255057 -0.612099 0.257648 0.228595 0.210349 0.215214 0.233439 0.212418 0.211169 0.256329 0.217004 0.242074 0.357746 0.325113 0.272653 0.229962 0.229640 0.00000 -9.96327 -9.96107 -9.93490 -9.91050 -9.90802 -9.90221 -9.90187 -9.90021 -9.87826 -9.87646 -1.01078 -0.96557 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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 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 N 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 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13228 0.85943 0.94130 0.88953 0.97142 1.20289 1.27501 0.17225 0.41222 0.48244 1.13230 0.85945 0.94683 0.89986 1.08288 1.07436 1.29732 0.35839 0.28054 0.51061 1.13251 0.85921 0.97289 0.85182 1.27740 1.03105 1.07899 0.43878 0.23302 0.40366 1.15909 0.83129 0.82033 0.69244 0.95072 0.98402 1.19291 0.08745 0.18239 0.47575 1.17430 0.81412 0.72126 0.60481 0.89516 0.87784 0.85304 0.16364 0.07745 0.02165 1.17438 0.81392 0.75285 0.40954 0.91379 0.88460 0.78972 -0.15808 -0.20764 0.19111 1.17427 0.81432 0.72535 0.69881 0.91712 0.90043 0.88279 0.21425 0.20988 0.16931 1.17428 0.81431 0.72705 0.68976 0.91716 0.89459 0.88272 0.21580 0.20502 0.17015 1.17443 0.81388 0.76779 0.37830 0.77058 0.92824 0.83475 0.04163 0.01499 0.19399 1.17431 0.81395 0.74539 0.57866 0.91184 0.92322 0.80167 0.13398 0.25490 0.24230 1.17443 0.81400 0.76951 0.31719 0.75755 0.92350 0.85538 -0.07663 -0.07948 0.18014 1.17432 0.81410 0.74247 0.54884 0.90831 0.91006 0.81676 0.03730 0.14614 0.26937 1.17434 0.81408 0.74937 0.55472 0.94382 0.90079 0.78610 0.06325 0.10600 0.22800 1.17454 0.81436 0.80038 0.13408 0.80769 0.86006 0.79357 0.10581 0.06759 0.15082 1.17424 0.81445 0.73186 0.69793 0.76886 0.96999 0.95294 0.07571 0.21607 0.20498 0.51402 0.23402 0.51054 0.26233 0.51261 0.28547 0.51089 0.27433 0.51096 0.25615 0.51132 0.27822 0.51095 0.27877 0.51295 0.23266 0.51314 0.27124 0.50560 0.19147 0.48488 0.15937 0.49010 0.17971 0.50447 0.22331 0.51119 0.25907 0.51110 0.25882 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 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 -0.338779 -0.442534 -0.279335 -0.376404 -0.203274 0.435822 -0.706519 -0.690847 0.081399 -0.580232 0.364414 -0.367664 -0.320467 0.291118 -0.607041 0.251957 0.227134 0.201921 0.214773 0.232887 0.210459 0.210282 0.254391 0.215628 0.302926 0.355754 0.330190 0.272220 0.229742 0.230079 0.00000 4.05995730e-01 5.40190518e-01 -7.25465740e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0319 1.3730 -0.1844 1.7275 -74.5786 -80.8226 -91.2656 14.6343 -3.7443 -4.3420 7.6436 1.3997 -9.0433 14.6343 -3.7443 -4.3420 97.2882 -37.2203 -21.0083 -30.3337 27.2319 -15.8446 -2.6870 -9.2933 3.0132 8.9607 -4076.5075 -974.7120 -343.3830 377.1484 -5.9613 308.5683 71.0935 44.9465 117.1163 -875.0900 -830.7576 -232.7184 3.5631 -17.4655 77.4911 0 -707.7100291 5.195E-9 1.367E-4 5.6828629,1.0406079,-6.7234708,10.8802575,-2.7837969,-3.228139 C01 [X(C11H15N1O3)] 0.4059957 0.5401905 -0.0725466 @ 0.000127752 -0.000198326 0.000029471 0.000149775 0.000071709 -0.000032954 -0.000457755 0.000035469 0.000099595 0.000219113 0.000162767 -0.000111737 0.000022386 -0.000023066 0.000169193 0.000109786 0.000287998 0.000017743 0.000011530 0.000033116 -0.000030740 -0.000020404 -0.000087498 0.000009366 -0.000009101 -0.000088306 0.000088801 -0.000299108 -0.000135690 -0.000043930 -0.000148501 0.000125743 -0.000054382 -0.000040873 -0.000283486 0.000093550 0.000463268 0.000579051 -0.000311676 -0.000190484 -0.000313549 0.000104846 0.000142013 -0.000085704 -0.000058323 -0.000035829 -0.000027068 -0.000109617 -0.000025853 -0.000008674 0.000012370 0.000019676 -0.000010995 0.000029648 0.000009563 0.000000291 0.000017635 -0.000014453 -0.000013487 -0.000036458 0.000013798 -0.000014721 0.000006752 -0.000117884 -0.000019024 -0.000014733 0.000082973 -0.000027001 -0.000000374 0.000026587 0.000030221 -0.000010137 0.000097559 -0.000080298 0.000050467 -0.000005258 0.000029275 0.000001764 -0.000028654 -0.000008638 -0.000002509 -0.000046534 0.000034449 0.000031891 -0.000002432 -0.000005765 0.000016811 -0.000052656 0.000041207 0.000037669 194.12259999999992 AuxInfo=1/0/N:7,8,15,13,12,10,5,11,6,9,14,4,2,3,1/E:(1,2)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1/rA:30OOO1NCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s2s6;s6;s1s10;s9;s11s12;s1s3s4;s4;s5;s7;s7;s7;s8;s8;s8;s10;s12;s13;s2;s4;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000029488 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H15NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.12259999999992 0 1 AuxInfo=1/0/N:7,8,15,13,12,10,5,11,6,9,14,4,2,3,1/E:(1,2)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1/rA:30OOO1NCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s2s6;s6;s1s10;s9;s11s12;s1s3s4;s4;s5;s7;s7;s7;s8;s8;s8;s10;s12;s13;s2;s4;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25137.inp" -scrdir="/scratch/" chk=000029488-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 000029488 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 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 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 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 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| 0.000668 0.000147 0.079521 0.031473 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.173538e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 967.5610629903 180 420 180 56 56 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 30 30 30 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 0 194.12259999999992 AuxInfo=1/0/N:7,8,15,13,12,10,5,11,6,9,14,4,2,3,1/E:(1,2)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1/rA:30OOO1NCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s2s6;s6;s1s10;s9;s11s12;s1s3s4;s4;s5;s7;s7;s7;s8;s8;s8;s10;s12;s13;s2;s4;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.634958 0.000000 2.391365 6.668819 0.000000 2.248472 7.834119 2.348909 0.000000 4.938777 2.846970 6.845763 7.125375 0.000000 3.700056 2.419157 5.393759 5.944197 1.529786 0.000000 5.191138 4.171240 7.283966 7.195989 1.547884 2.566583 0.000000 5.477587 3.619030 7.466755 7.574312 1.555273 2.528196 2.556047 0.000000 4.223009 1.414503 5.334911 6.419957 2.566625 1.422717 3.783426 3.443652 0.000000 2.370840 3.698231 4.355082 4.587272 2.573869 1.411875 3.054230 3.301461 2.419676 0.000000 1.428332 4.216269 2.977114 3.623955 3.876074 2.464536 4.420315 4.549099 2.802121 1.412130 0.000000 3.774292 2.469977 4.283260 5.770137 3.871001 2.470072 4.950806 4.655011 1.412405 2.800646 2.419030 0.000000 2.528375 3.761612 2.913400 4.385255 4.408472 2.879140 5.233263 5.132001 2.459603 2.458597 1.412030 1.412040 0.000000 1.419840 6.637222 1.255718 1.375882 6.291657 4.962205 6.566294 6.841333 5.234185 3.719792 2.517571 4.459560 3.056303 0.000000 3.654138 9.120398 2.905850 1.464026 8.570855 7.347792 8.639300 9.019349 7.714548 6.017259 4.959537 6.920252 5.509153 2.484770 0.000000 5.784209 2.335537 7.492200 8.007024 1.105128 2.134365 2.164403 2.159619 2.614383 3.427277 4.589551 4.018493 4.848594 7.073609 9.428650 0.000000 5.199542 4.253301 7.128182 7.149010 2.204949 2.806947 1.104960 3.526465 3.842766 3.228121 4.430274 4.893470 5.160127 6.483959 8.545002 2.540506 0.000000 4.719778 4.920814 6.975845 6.559922 2.212411 2.896455 1.106278 2.815604 4.278214 2.880103 4.226499 5.278163 5.281417 6.108272 8.000258 3.101295 1.788447 0.000000 6.263872 4.755726 8.384839 8.234439 2.189255 3.514627 1.105812 2.806100 4.629830 4.121164 5.504765 5.894052 6.283850 7.649802 9.679243 2.479368 1.790854 1.781204 0.000000 5.732482 3.255646 7.494729 7.846326 2.206560 2.765977 3.521191 1.104554 3.258694 3.660592 4.692710 4.389235 5.019556 7.007066 9.250701 2.500924 4.381050 3.846302 3.804881 0.000000 6.487446 4.314767 8.537826 8.545684 2.202175 3.493350 2.785184 1.106191 4.377238 4.298665 5.602704 5.664711 6.205148 7.873504 9.999072 2.508521 3.811700 3.121240 2.579977 1.791215 0.000000 4.980966 4.402029 7.101666 6.928582 2.205555 2.809181 2.837944 1.106524 3.912098 3.090967 4.297541 4.923235 5.104614 6.347256 8.363912 3.090389 3.846265 2.648568 3.208497 1.789158 1.792082 0.000000 2.515374 4.592494 4.811052 4.490292 2.797156 2.178999 2.803387 3.345742 3.423314 1.094378 2.156875 3.894508 3.433573 3.929584 5.952610 3.814568 3.093859 2.249442 3.819555 3.951788 4.212040 2.874354 0.000000 4.682863 2.718731 4.734749 6.512938 4.745934 3.461779 5.892383 5.491608 2.180183 3.898921 3.414191 1.098283 2.167419 5.154892 7.536731 4.703977 5.788172 6.308289 6.778678 5.082707 6.456294 5.854080 4.992770 0.000000 2.815088 4.652730 2.232339 4.172177 5.498445 3.969052 6.288983 6.184524 3.451820 3.448048 2.181748 2.186410 1.089976 2.800700 5.065972 5.917418 6.163657 6.289793 7.351903 6.018682 7.267891 6.106633 4.330512 2.508565 0.000000 6.093814 0.988888 6.794244 8.213349 3.832359 3.255342 5.131922 4.546137 1.987882 4.404951 4.667960 2.517600 3.923040 6.941111 9.417177 3.293126 5.132468 5.874488 5.719978 4.060691 5.238328 5.304019 5.380590 2.340392 4.644481 0.000000 2.304600 7.905808 3.220843 1.019974 6.829292 5.812919 6.754561 7.200129 6.501855 4.406254 3.728268 6.062077 4.751576 2.054229 2.169611 7.785864 6.777509 6.003152 7.739693 7.579459 8.104374 6.466751 4.072663 6.918269 4.754057 8.395762 0.000000 3.913520 9.027990 2.438151 2.086158 8.825929 7.490718 9.026075 9.337934 7.654786 6.253040 5.033924 6.694841 5.298866 2.536813 1.101506 9.600639 8.880446 8.496833 10.100646 9.472421 10.364910 8.773651 6.374444 7.169165 4.662115 9.211253 3.017940 0.000000 4.272213 9.749060 3.665111 2.131023 9.119778 7.942108 9.229021 9.400648 8.347005 6.600076 5.596019 7.577811 6.176767 3.216598 1.105712 10.025271 9.243694 8.524780 10.239077 9.595891 10.367245 8.659626 6.473348 8.197496 5.744065 10.060774 2.576114 1.793269 0.000000 4.270205 9.747209 3.656072 2.131766 9.069762 7.907178 8.969141 9.616770 8.343326 6.560555 5.591987 7.603615 6.210032 3.211612 1.105896 9.926646 8.783382 8.302229 9.988860 9.943741 10.554650 8.966034 6.404900 8.242496 5.807467 10.072406 2.579307 1.792380 1.799554 0.000000 C11H15NO3 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 0 194.12259999999992 AuxInfo=1/0/N:7,8,15,13,12,10,5,11,6,9,14,4,2,3,1/E:(1,2)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1/rA:30OOO1NCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s2s6;s6;s1s10;s9;s11s12;s1s3s4;s4;s5;s7;s7;s7;s8;s8;s8;s10;s12;s13;s2;s4;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1825807 0.2746863 0.2338818 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= 7260 NPrTT= 36945 LenC2= 6488 LenP2D= 21407. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 4.49D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 174 175 175 175 175 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -707.360843841257 -707.286644993288 0.074198847969 -707.563935819881 -0.277290826593 -707.569009199958 -0.005073380077 -707.655234301859 -0.086225101901 -707.709223132965 -0.053988831106 -707.709598804350 -0.000375671385 -707.709953433357 -0.000354629007 -707.709969622340 -0.000016188982 -707.710040852585 -0.000071230245 -707.710039408892 0.000001443693 -707.710041339812 -0.000001930921 -707.710041332612 0.000000007200 -707.710041361408 -0.000000028796 -707.710041363449 -0.000000002041 -707.710041363468 -0.000000000019 -707.710041363465 0.000000000003 -707.710041363 17 7.042853343267e+02 -3.587830765256e+03 1.208274326575e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773245. IVT= 118270 IEndB= 118270 NGot= 939524096 MDV= 806715632 LenX= 806715632 LenY= 806682791 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= 16290 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135663871. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 7.47D-15 1.08D-09 XBig12= 3.21D+02 1.11D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 7.47D-15 1.08D-09 XBig12= 1.08D+02 2.77D+00. 90 vectors produced by pass 2 Test12= 7.47D-15 1.08D-09 XBig12= 3.25D-01 5.53D-02. 90 vectors produced by pass 3 Test12= 7.47D-15 1.08D-09 XBig12= 1.96D-04 1.68D-03. 54 vectors produced by pass 4 Test12= 7.47D-15 1.08D-09 XBig12= 1.73D-08 1.66D-05. 7 vectors produced by pass 5 Test12= 7.47D-15 1.08D-09 XBig12= 1.56D-12 1.55D-07. 2 vectors produced by pass 6 Test12= 7.47D-15 1.08D-09 XBig12= 6.47D-16 3.31D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 423 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.608 5.877 145.761 -0.703 -0.382 80.262 319.132 13.863 290.568 -4.386 -3.904 119.099 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1415.200S Wed May 3 05:53:00 2017 -18.80847 -18.78960 -18.74773 -14.03525 -10.05068 -9.96326 -9.96107 -9.93490 -9.91050 -9.90802 -9.90220 -9.90186 -9.90021 -9.87826 -9.87646 -1.01078 -0.96556 -0.93621 -0.85635 -0.77827 -0.72214 -0.68785 -0.66272 -0.64566 -0.60723 -0.57576 -0.57157 -0.53936 -0.52341 -0.48950 -0.47573 -0.44291 -0.42677 -0.42074 -0.40053 -0.39431 -0.38556 -0.38294 -0.37919 -0.36980 -0.36028 -0.35594 -0.34369 -0.33603 -0.32876 -0.31993 -0.31360 -0.30745 -0.29171 -0.28222 -0.27503 -0.25987 -0.22908 -0.22463 -0.21882 -0.18222 -0.03655 -0.02666 0.00454 0.03201 0.05185 0.06985 0.09343 0.09790 0.10416 0.10619 0.12470 0.13051 0.13703 0.13826 0.14201 0.15585 0.16634 0.16917 0.16957 0.18170 0.18214 0.18785 0.19173 0.19819 0.20994 0.22453 0.22521 0.23581 0.24108 0.24986 0.26165 0.27008 0.27579 0.28112 0.28792 0.30004 0.31335 0.31820 0.33169 0.33495 0.34027 0.34284 0.35222 0.36960 0.37328 0.38540 0.39451 0.39988 0.40647 0.41074 0.41939 0.43803 0.44763 0.45115 0.46582 0.48431 0.49004 0.50100 0.51194 0.53357 0.54022 0.55430 0.56275 0.57962 0.60063 0.62012 0.62540 0.66107 0.68665 0.70993 0.73807 0.74074 0.74380 0.77161 0.80566 0.81985 0.84143 0.85044 0.86445 0.89675 0.90998 0.93204 0.94135 0.95865 0.96250 0.99363 1.00710 1.05089 1.05511 1.07310 1.07845 1.08079 1.09495 1.11117 1.11706 1.13804 1.14342 1.16541 1.20045 1.24242 1.28406 1.29970 1.33900 1.39337 1.41734 1.45707 1.67559 1.69182 1.76562 22.30053 22.36720 22.53564 22.53906 22.56813 22.59630 22.63611 22.67841 22.70088 22.71541 22.79345 31.46540 41.51077 41.53082 41.54092 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 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 -0.338767 -0.442527 -0.279428 -0.376435 -0.203525 0.436050 -0.706486 -0.690713 0.081320 -0.580329 0.364334 -0.367618 -0.320385 0.291317 -0.607074 0.252008 0.227129 0.201913 0.214781 0.232872 0.210444 0.210253 0.254342 0.215614 0.302909 0.355750 0.330189 0.272220 0.229749 0.230094 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 O O O N C C C C C C C C C C C -0.338767 -0.086778 -0.279428 -0.046246 0.048484 0.436050 -0.062663 -0.037145 0.081320 -0.325988 0.364334 -0.152004 -0.017476 0.291317 0.124989 0.00000 -3.59032548e-01 -5.67450644e-01 1.06012363e-01 1.98607948e+02 5.87693810e+00 1.45760629e+02 -7.02992198e-01 -3.82303274e-01 8.02624450e+01 -27.0165 -6.0570 0.0006 0.0007 0.0008 7.6425 10.9006 19.8347 41.8243 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -25.9931 19.5558 41.8069 97.2970 105.7967 111.3556 137.4364 166.3605 171.8687 217.8364 242.5643 253.1992 265.7552 306.0192 312.3484 343.0050 351.2444 379.0634 403.8869 472.9521 511.5061 517.7678 579.5185 585.0886 606.8367 666.2535 684.1028 716.8230 735.9052 756.5695 807.3122 845.1684 886.5744 899.5006 921.3777 939.5609 942.0015 956.6904 1062.2582 1077.4403 1094.0671 1116.3831 1126.8805 1135.6376 1146.9770 1159.7530 1178.1609 1195.2254 1208.9233 1253.2167 1275.8243 1316.0853 1350.1058 1375.6722 1389.7596 1397.2594 1426.5171 1431.8397 1459.6650 1466.6438 1466.7225 1481.0874 1484.5540 1484.7657 1493.0720 1514.3827 1598.8317 1621.3863 1683.7175 2971.0438 2975.6554 2979.4153 3023.3044 3056.7912 3063.0649 3072.7981 3077.6750 3082.2823 3112.5378 3113.9638 3157.2793 3209.4570 3579.8090 3586.0958 2.7452 5.9689 4.8785 3.8467 1.0924 3.3547 4.0338 3.5386 4.4706 1.1008 1.0606 3.8653 4.8336 4.2931 3.8325 1.1004 4.9298 5.2737 2.9443 3.0081 3.2857 4.5362 1.2744 3.6523 3.7094 5.9754 12.1821 6.1620 3.3567 4.6251 1.4817 4.2594 2.9810 1.5248 1.1976 1.6707 2.0329 1.4431 2.4243 2.2828 2.1211 2.6096 1.2816 1.7260 1.6901 1.4275 2.0419 2.0886 1.9046 3.2092 1.6156 1.2968 1.5641 1.2081 3.0705 1.4970 2.0762 1.3935 1.3714 1.0575 1.0545 1.1019 1.0450 1.1517 2.0001 1.4031 6.8295 7.0439 9.1872 1.0348 1.0357 1.0355 1.0850 1.1026 1.0999 1.0983 1.1003 1.0994 1.0981 1.0906 1.0912 1.0942 1.0773 1.0660 0.0011 0.0013 0.0050 0.0215 0.0072 0.0245 0.0449 0.0577 0.0778 0.0308 0.0368 0.1460 0.2011 0.2369 0.2203 0.0763 0.3583 0.4465 0.2830 0.3964 0.5065 0.7165 0.2522 0.7367 0.8048 1.5628 3.3590 1.8655 1.0710 1.5598 0.5690 1.7926 1.3805 0.7269 0.5990 0.8689 1.0628 0.7782 1.6118 1.5614 1.4959 1.9163 0.9589 1.3115 1.3100 1.1313 1.6699 1.7579 1.6400 2.9696 1.5494 1.3234 1.6798 1.3470 3.4941 1.7220 2.4893 1.6833 1.7215 1.3403 1.3366 1.4241 1.3570 1.4960 2.6270 1.8959 10.2859 10.9103 15.3452 5.3820 5.4031 5.4156 5.8430 6.0704 6.0801 6.1097 6.1407 6.1539 6.2676 6.2311 6.4087 6.6408 8.1337 8.0769 0.0304 3.6517 5.9828 2.7660 0.0888 2.9704 1.1304 1.2620 0.8610 0.0686 0.0555 6.7262 4.5928 1.2750 6.6173 130.6092 14.0989 1.6469 4.3940 12.1431 2.1196 5.8334 110.2831 21.5244 13.6309 5.0448 24.7025 2.9044 0.2685 26.0670 52.1016 9.8587 22.1433 25.3831 4.2990 23.2385 37.8930 3.7041 104.9260 99.9942 12.4935 41.9087 0.0946 485.0857 5.3091 66.7489 261.7134 118.8957 61.6672 6.7889 73.7896 0.6342 4.9727 15.8181 8.0444 17.7143 140.9931 65.9241 178.7228 7.6670 2.0370 4.0037 15.6677 17.6566 158.6045 129.5897 5.1257 3.2257 246.4531 34.7713 33.5331 90.0609 0.4441 37.7454 1.1517 100.4884 26.0489 38.7276 3.6077 21.5282 3.9672 4.8931 41.3099 32.5979 8 8 8 7 6 6 6 6 6 6 6 6 6 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