Gaussian 09 GINC-KIMIK2019 CBGUSER 000271874 EM64L-G09RevD.01 15-Mar-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 272.12689999999986 0 1 AuxInfo=1/0/N:11,10,13,12,16,17,20,14,19,18,15,9,8,2,3,5,7,4,6,1/E:(5,6)(9,10)(12,13)(16,17,18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1,18.1,19.1/rA:32OOO1O1O1O1O1NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s4s6;s5s7;;s10;s1s10;s2s11;;s1s3s14;s14;s14;s8s17;s9s16;s18s19;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28696.inp" -scrdir="/scratch/" chk=000271874.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 000271874 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 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 7 8 9 10 10 10 10 11 11 11 12 12 13 13 14 14 14 16 16 17 17 18 19 20 12 15 13 32 15 8 9 8 9 18 19 11 12 21 22 13 23 24 25 26 27 28 15 16 17 19 29 18 30 20 20 31 1.4753 1.3694 1.443 0.9753 1.2079 1.2171 1.2159 1.2159 1.2163 1.4852 1.4865 1.5288 1.5234 1.1099 1.1099 1.5302 1.1101 1.1101 1.1033 1.1032 1.1041 1.1041 1.4893 1.4026 1.401 1.4037 1.1044 1.4043 1.1035 1.4014 1.4015 1.1048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 4 4 6 5 5 7 11 11 11 12 12 21 10 10 10 13 13 23 1 1 1 10 10 25 2 2 2 11 11 27 15 15 16 1 1 3 14 14 19 14 14 18 8 8 17 9 9 16 18 18 19 1 2 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 15 32 6 18 18 7 19 19 12 21 22 21 22 22 13 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 16 17 17 3 14 14 19 29 29 18 30 30 17 20 20 16 20 20 19 31 31 116.7265 110.2071 125.9569 116.9255 117.1176 126.0784 116.9937 116.928 110.4134 110.7357 110.7421 109.7236 109.7298 105.3792 111.1724 111.2196 111.2152 109.0005 108.9911 105.031 102.8976 107.7799 107.6733 113.9266 113.9246 110.0384 103.7816 108.9313 108.9585 112.4695 112.4717 109.9627 118.164 121.1688 120.6673 122.7545 109.9833 127.2622 119.0421 120.5119 120.446 119.0818 120.5655 120.3527 119.2218 119.3473 121.4309 119.3361 119.2066 121.4574 118.3206 120.8566 120.8227 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D65 D66 D67 D68 D69 D70 D71 15 15 15 12 12 32 32 32 4 4 6 6 5 5 7 7 12 12 12 21 21 21 22 22 22 11 11 11 21 21 21 22 22 22 10 10 10 23 23 23 24 24 24 16 16 17 17 15 15 17 17 15 15 16 16 14 14 29 29 14 14 30 30 8 8 17 17 9 9 16 16 1 1 1 1 1 2 2 2 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 12 12 12 15 15 13 13 13 18 18 18 18 19 19 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 20 20 20 20 10 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 192 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 32 32 32 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= 10440 NPrTT= 54412 LenC2= 8336 LenP2D= 26684. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 4.70D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00367 0.00385 0.00456 0.00547 0.00565 0.00681 0.00905 0.01122 0.01594 0.01635 0.01714 0.02043 0.02046 0.02050 0.02053 0.02066 0.02070 0.02095 0.03603 0.03755 0.04801 0.04909 0.05298 0.05392 0.05449 0.05794 0.05939 0.08045 0.08295 0.09682 0.09768 0.11096 0.11614 0.11989 0.12132 0.13469 0.13504 0.15880 0.15987 0.16000 0.16383 0.17965 0.21476 0.21904 0.21955 0.22508 0.23260 0.23517 0.23726 0.24871 0.24975 0.25000 0.25000 0.25000 0.25003 0.25009 0.25345 0.26689 0.27689 0.29885 0.30725 0.31857 0.32587 0.32597 0.32610 0.32642 0.33147 0.33190 0.33217 0.33231 0.33307 0.33320 0.33337 0.33905 0.34772 0.35492 0.39838 0.41255 0.41849 0.44705 0.45184 0.45337 0.45555 0.50791 0.52089 0.60311 0.96780 0.97108 0.97236 1.00266 RFO step: Lambda=-5.55006006D-08. 1 2 0.00050693 0.00000032 0.00000009 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 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 D68 D69 D70 D71 2.83301 2.61994 2.77979 1.87090 2.36898 2.43492 2.43301 2.43364 2.43432 2.82000 2.82110 2.92275 2.88590 2.09206 2.09208 2.89423 2.09200 2.09214 2.08878 2.08880 2.10179 2.10185 2.83610 2.67315 2.67239 2.65940 2.06752 2.66161 2.06390 2.65942 2.66004 2.06535 2.02826 1.91460 2.17688 2.05223 2.05408 2.17834 2.05255 2.05229 1.93489 1.92326 1.92374 1.90535 1.90577 1.86954 1.95703 1.92756 1.92706 1.89178 1.89077 1.86684 1.86843 1.88626 1.88631 1.96424 1.96434 1.89123 1.85757 1.93703 1.93684 1.92082 1.92152 1.89030 2.05673 2.12701 2.09945 2.16804 1.94768 2.16747 2.07399 2.09890 2.11029 2.07138 2.11030 2.10151 2.07376 2.06810 2.14133 2.07703 2.06683 2.13933 2.04091 2.12156 2.12072 3.12230 -1.04099 1.00225 0.00209 -3.13859 -3.13925 1.05412 -1.04871 -0.00018 -3.14133 3.14143 0.00028 0.00251 -3.13981 -3.13900 0.00187 3.13850 -1.03283 1.02828 1.02720 3.13906 -1.08301 -1.03254 1.07932 3.14043 -3.13899 1.07423 -1.06891 -1.01714 -3.08711 1.05294 1.02147 -1.04849 3.09155 -3.13808 -1.03778 1.04465 1.01273 3.11303 -1.08772 -1.00705 1.09325 -3.10750 3.13591 -0.00477 -0.00480 3.13771 -3.13976 0.00106 0.00096 -3.14141 3.13985 -0.00179 -0.00083 3.14071 3.14067 -0.00016 -0.00014 -3.14097 -3.14124 -0.00011 0.00040 3.14153 -3.14118 0.00073 0.00087 -3.14040 -3.14157 -0.00030 -0.00073 3.14054 0.00005 -0.00003 0.00004 0.00003 0.00005 0.00000 0.00002 -0.00001 0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00005 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00005 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00004 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 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0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 -0.00008 0.00009 0.00006 0.00006 0.00001 0.00004 0.00000 0.00005 -0.00011 -0.00011 -0.00005 0.00001 0.00001 0.00002 -0.00008 0.00002 0.00002 0.00000 0.00000 0.00002 0.00002 0.00016 -0.00001 -0.00003 0.00004 0.00000 0.00004 0.00001 0.00000 -0.00002 0.00001 -0.00012 -0.00014 -0.00005 0.00001 0.00004 0.00001 -0.00001 0.00000 0.00001 0.00006 0.00005 -0.00006 -0.00005 -0.00001 0.00003 0.00008 0.00008 -0.00012 -0.00010 0.00002 0.00005 -0.00007 0.00006 -0.00006 0.00003 0.00000 0.00001 0.00012 0.00011 -0.00009 -0.00011 -0.00005 -0.00007 0.00002 0.00005 0.00021 -0.00008 -0.00013 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00007 0.00008 -0.00015 0.00005 0.00006 -0.00012 0.00019 -0.00009 -0.00009 -0.00114 -0.00123 -0.00124 0.00004 0.00033 -0.00023 -0.00019 -0.00029 -0.00005 -0.00004 -0.00007 -0.00007 0.00002 0.00003 0.00003 0.00003 0.00020 0.00012 0.00025 0.00023 0.00015 0.00028 0.00018 0.00010 0.00023 -0.00014 -0.00005 -0.00003 -0.00010 -0.00001 0.00002 -0.00018 -0.00008 -0.00006 -0.00007 0.00003 -0.00015 -0.00011 -0.00001 -0.00019 -0.00002 0.00008 -0.00010 0.00034 0.00063 0.00037 0.00066 0.00004 0.00002 0.00000 -0.00001 -0.00008 -0.00008 -0.00005 -0.00005 0.00005 0.00004 0.00006 0.00005 0.00006 0.00005 0.00006 0.00005 -0.00002 -0.00002 -0.00001 -0.00001 -0.00004 -0.00004 -0.00004 -0.00004 0.00015 -0.00008 0.00008 0.00006 0.00005 0.00001 0.00004 0.00001 0.00005 -0.00013 -0.00013 -0.00005 0.00001 0.00001 0.00002 -0.00008 0.00002 0.00002 0.00000 0.00000 0.00002 0.00002 0.00016 -0.00001 -0.00003 0.00004 0.00000 0.00005 0.00001 0.00000 -0.00002 0.00001 -0.00011 -0.00013 -0.00006 0.00001 0.00004 0.00001 -0.00001 0.00000 0.00001 0.00006 0.00005 -0.00006 -0.00004 -0.00002 0.00003 0.00008 0.00008 -0.00012 -0.00009 0.00002 0.00004 -0.00008 0.00005 -0.00006 0.00004 0.00000 0.00001 0.00011 0.00010 -0.00008 -0.00010 -0.00004 -0.00007 0.00002 0.00005 0.00021 -0.00008 -0.00013 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00007 0.00008 -0.00015 0.00005 0.00007 -0.00012 0.00019 -0.00010 -0.00009 -0.00116 -0.00125 -0.00126 0.00004 0.00033 -0.00023 -0.00019 -0.00029 -0.00003 -0.00002 -0.00009 -0.00009 0.00002 0.00002 0.00003 0.00004 0.00020 0.00012 0.00025 0.00023 0.00015 0.00027 0.00019 0.00010 0.00023 -0.00015 -0.00004 -0.00003 -0.00010 0.00000 0.00001 -0.00018 -0.00008 -0.00007 -0.00007 0.00002 -0.00015 -0.00011 -0.00002 -0.00019 -0.00002 0.00007 -0.00009 0.00034 0.00063 0.00038 0.00067 0.00004 0.00002 0.00000 -0.00001 -0.00008 -0.00008 -0.00005 -0.00004 0.00005 0.00004 0.00006 0.00005 0.00006 0.00005 0.00006 0.00005 -0.00002 -0.00002 -0.00001 -0.00001 -0.00004 -0.00004 -0.00004 -0.00004 2.83316 2.61986 2.77988 1.87096 2.36903 2.43494 2.43305 2.43365 2.43437 2.81987 2.82097 2.92270 2.88590 2.09208 2.09210 2.89415 2.09202 2.09215 2.08879 2.08880 2.10181 2.10187 2.83626 2.67314 2.67236 2.65944 2.06752 2.66166 2.06391 2.65943 2.66002 2.06536 2.02814 1.91447 2.17683 2.05224 2.05412 2.17835 2.05254 2.05229 1.93490 1.92332 1.92379 1.90529 1.90572 1.86953 1.95705 1.92765 1.92714 1.89166 1.89068 1.86686 1.86847 1.88618 1.88636 1.96418 1.96437 1.89123 1.85758 1.93714 1.93694 1.92074 1.92141 1.89026 2.05666 2.12703 2.09950 2.16825 1.94760 2.16733 2.07399 2.09890 2.11029 2.07140 2.11027 2.10151 2.07383 2.06818 2.14117 2.07709 2.06690 2.13920 2.04110 2.12146 2.12062 3.12114 -1.04224 1.00099 0.00213 -3.13826 -3.13948 1.05392 -1.04900 -0.00021 -3.14136 3.14134 0.00019 0.00252 -3.13979 -3.13896 0.00191 3.13870 -1.03270 1.02853 1.02743 3.13921 -1.08274 -1.03235 1.07942 3.14066 -3.13913 1.07419 -1.06894 -1.01724 -3.08711 1.05295 1.02129 -1.04857 3.09149 -3.13816 -1.03776 1.04450 1.01262 3.11302 -1.08791 -1.00707 1.09333 -3.10759 3.13625 -0.00414 -0.00442 3.13837 -3.13972 0.00109 0.00097 -3.14141 3.13977 -0.00187 -0.00088 3.14067 3.14072 -0.00012 -0.00008 -3.14092 -3.14118 -0.00006 0.00046 3.14158 -3.14120 0.00071 0.00086 -3.14042 3.14157 -0.00034 -0.00077 3.14051 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000013 0.002074 0.000507 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.732729e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 4 5 6 7 8 9 10 10 10 10 11 11 11 12 12 13 13 14 14 14 16 16 17 17 18 19 20 12 15 13 32 15 8 9 8 9 18 19 11 12 21 22 13 23 24 25 26 27 28 15 16 17 19 29 18 30 20 20 31 1.4992 1.3864 1.471 0.99 1.2536 1.2885 1.2875 1.2878 1.2882 1.4923 1.4929 1.5467 1.5272 1.1071 1.1071 1.5316 1.107 1.1071 1.1053 1.1053 1.1122 1.1123 1.5008 1.4146 1.4142 1.4073 1.0941 1.4085 1.0922 1.4073 1.4076 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 12 13 4 4 6 5 5 7 11 11 11 12 12 21 10 10 10 13 13 23 1 1 1 10 10 25 2 2 2 11 11 27 15 15 16 1 1 3 14 14 19 14 14 18 8 8 17 9 9 16 18 18 19 1 2 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 15 32 6 18 18 7 19 19 12 21 22 21 22 22 13 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 16 17 17 3 14 14 19 29 29 18 30 30 17 20 20 16 20 20 19 31 31 116.2106 109.6988 124.7261 117.5839 117.69 124.8097 117.6027 117.5876 110.861 110.1947 110.2223 109.1683 109.1924 107.1169 112.1293 110.4412 110.4123 108.3911 108.3333 106.9619 107.0529 108.0749 108.0776 112.5424 112.5482 108.3595 106.4311 110.9835 110.9725 110.0551 110.0948 108.3064 117.842 121.8685 120.2894 124.2195 111.5937 124.1867 118.8307 120.2584 120.9109 118.6811 120.9112 120.4077 118.8177 118.4933 122.689 119.0051 118.4205 122.5743 116.9354 121.5564 121.5082 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 15 15 15 12 12 32 32 32 4 4 6 6 5 5 7 7 12 12 12 21 21 21 22 22 22 11 11 11 21 21 21 22 22 22 10 10 10 23 23 23 24 24 24 16 16 17 17 15 15 17 17 15 15 16 16 14 14 29 29 14 14 30 30 8 8 17 17 9 9 16 1 1 1 1 1 2 2 2 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 12 12 12 15 15 13 13 13 18 18 18 18 19 19 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 20 20 20 10 25 26 3 14 11 27 28 17 20 17 20 16 20 16 20 13 23 24 13 23 24 13 23 24 1 25 26 1 25 26 1 25 26 2 27 28 2 27 28 2 27 28 1 3 1 3 19 29 19 29 18 30 18 30 9 20 9 20 8 20 8 20 19 31 19 31 18 31 18 178.8944 -59.6444 57.4248 0.12 -179.8278 -179.866 60.3966 -60.0868 -0.0104 -179.9852 179.9908 0.0161 0.1435 -179.8979 -179.8512 0.1073 179.8229 -59.1767 58.9163 58.8544 179.8549 -62.0521 -59.1602 61.8403 179.9333 -179.8508 61.549 -61.2439 -58.2778 -176.8781 60.3291 58.526 -60.0743 177.1328 -179.7989 -59.4607 59.8539 58.0254 178.3636 -62.3218 -57.6995 62.6387 -178.0466 179.6743 -0.2736 -0.2748 179.7773 -179.8948 0.0608 0.0551 -179.9893 179.9003 -0.1027 -0.0476 179.9495 179.9474 -0.0093 -0.0079 -179.9646 -179.9799 -0.0063 0.0231 179.9967 -179.9764 0.0418 0.05 -179.9318 180.0011 -0.0171 -0.042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.12689999999986 AuxInfo=1/0/N:11,10,13,12,16,17,20,14,19,18,15,9,8,2,3,5,7,4,6,1/E:(5,6)(9,10)(12,13)(16,17,18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1,18.1,19.1/rA:32OOO1O1O1O1O1NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s4s6;s5s7;;s10;s1s10;s2s11;;s1s3s14;s14;s14;s8s17;s9s16;s18s19;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.037608 0.000000 2.263667 7.481708 0.000000 4.739828 9.084419 6.288340 0.000000 6.315971 12.288727 5.031917 7.020009 0.000000 6.158747 11.133455 7.136576 2.167413 6.233422 0.000000 7.068020 13.089137 6.406110 6.229041 2.167843 4.861766 0.000000 4.987161 9.937984 6.134598 1.217134 6.038373 1.215877 5.067590 0.000000 6.101033 12.138378 5.245722 6.038321 1.215885 5.072579 1.216295 4.983147 0.000000 2.345381 3.725386 4.166101 5.864723 8.656714 7.725839 9.365893 6.510047 8.434169 0.000000 3.732972 2.340037 5.167567 7.327699 9.950168 9.237286 10.800686 8.022415 9.823006 1.528817 0.000000 1.475346 4.845253 2.703371 6.020725 7.456078 7.585088 8.419242 6.394611 7.389030 1.523420 2.506548 0.000000 4.867649 1.443043 6.572314 7.644142 11.180216 9.703686 11.840922 8.513311 10.940509 2.523582 1.530155 3.869844 0.000000 2.342509 8.373295 2.419755 4.125212 4.130912 4.725887 4.725713 3.775086 3.778103 4.659099 6.075450 3.720930 7.162448 0.000000 1.369444 7.240174 1.207865 5.095634 5.048870 6.066512 6.036090 5.010781 4.975394 3.639319 4.902565 2.422665 6.154348 1.489291 0.000000 3.637188 9.664438 2.895751 4.952634 2.729774 4.961074 3.571241 4.284260 2.495000 5.981566 7.340044 4.894432 8.500942 1.402620 2.481379 0.000000 2.683853 8.347352 3.652834 2.725548 4.955310 3.570926 4.957911 2.492849 4.285290 4.662423 6.179641 4.155776 7.014497 1.401012 2.518058 2.436138 0.000000 4.088144 9.635346 4.833440 2.307469 4.714285 2.308777 4.124088 1.485205 3.768315 5.999282 7.525851 5.559703 8.265957 2.418152 3.795429 2.799067 1.404296 0.000000 4.760363 10.782602 4.296478 4.713430 2.308462 4.129046 2.307997 3.768221 1.486548 7.060813 8.492808 6.124354 9.544633 2.418566 3.770946 1.403742 2.798745 2.406515 0.000000 4.962755 10.790015 5.113408 3.568838 3.568152 2.729793 2.724766 2.491942 2.491398 7.089952 8.594744 6.423541 9.461554 2.816183 4.305138 2.447013 2.447101 1.401365 1.401455 0.000000 2.550793 4.063820 4.542863 5.393906 8.721396 7.311573 9.270544 6.110117 8.405429 1.109921 2.184212 2.166568 2.771602 4.671642 3.861301 6.025639 4.476039 5.733686 6.996040 6.893785 0.000000 2.553583 4.064150 4.531173 5.411611 8.712106 7.323261 9.266450 6.122598 8.399530 1.109882 2.184263 2.166619 2.770366 4.669722 3.855647 6.019927 4.482163 5.740319 6.992770 6.895711 1.765550 0.000000 4.081801 2.542965 5.212163 7.923414 10.085405 9.766270 11.058428 8.556226 10.040562 2.190472 1.110108 2.759736 2.163281 6.369244 5.110681 7.559114 6.608132 7.972084 8.766670 8.968415 3.113815 2.566842 0.000000 4.080768 2.541304 5.224017 7.910569 10.094611 9.757027 11.062556 8.546838 10.046373 2.190437 1.110135 2.761024 2.163180 6.371368 5.116078 7.564610 6.604121 7.967298 8.769971 8.967208 2.565532 3.113821 1.761803 0.000000 2.094769 5.064415 2.652306 6.634418 7.491700 8.102268 8.601417 6.937167 7.529538 2.213925 2.839706 1.103312 4.254947 4.039634 2.674469 5.070251 4.640596 6.020320 6.352894 6.775651 3.115332 2.551661 2.639862 3.188566 0.000000 2.093343 5.062371 2.673903 6.622202 7.504817 8.094199 8.608390 6.928589 7.538610 2.213850 2.838081 1.103247 4.254641 4.044342 2.684852 5.079478 4.637160 6.016546 6.359051 6.776313 2.552651 3.115395 3.184091 2.639336 1.807932 0.000000 5.055216 2.082156 6.890913 7.388925 11.321886 9.478962 11.864408 8.313171 11.014338 2.827361 2.202715 4.231953 1.104147 7.263773 6.371956 8.624249 6.991043 8.176595 9.593825 9.416256 2.620635 3.169970 3.102942 2.538420 4.844985 4.495501 0.000000 5.057510 2.082470 6.882624 7.405412 11.314917 9.491035 11.862238 8.325360 11.010551 2.828638 2.202711 4.231984 1.104106 7.263488 6.368805 8.620843 6.996888 8.183463 9.592464 9.419407 3.173915 2.620839 2.537620 3.102776 4.494067 4.844736 1.808483 0.000000 4.025236 9.901176 2.610413 6.035555 2.430756 6.043148 3.917842 5.388644 2.713541 6.329848 7.561297 5.057005 8.844052 2.181733 2.690671 1.104388 3.438298 3.903446 2.182039 3.445823 6.483239 6.473497 7.681053 7.690568 5.090452 5.105047 9.041062 9.034064 0.000000 2.333615 7.461856 3.959944 2.423073 6.037945 3.913521 6.038558 2.708924 5.388816 3.872728 5.400655 3.693923 6.085823 2.180150 2.752136 3.438120 1.103538 2.180833 3.902268 3.444512 3.601800 3.614975 5.912072 5.903838 4.298266 4.289435 6.016613 6.026985 4.352196 0.000000 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-125.7679 -137.3594 -111.5457 11.8057 1.0581 -3.1489 -0.8769 -12.4684 13.3453 11.8057 1.0581 -3.1489 -127.7072 17.3140 12.6743 -44.7801 -143.9639 -15.0771 24.1590 -0.6987 6.4382 -11.7357 -9870.3309 -2490.5575 -163.4362 761.7616 -16.5499 8.6100 -184.4317 -97.5945 -119.0642 -1981.7295 -1595.5870 -362.6038 -33.7063 -22.3485 -21.8030 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 0 272.12689999999986 AuxInfo=1/0/N:11,10,13,12,16,17,20,14,19,18,15,9,8,2,3,5,7,4,6,1/E:(5,6)(9,10)(12,13)(16,17,18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1,18.1,19.1/rA:32OOO1O1O1O1O1NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s4s6;s5s7;;s10;s1s10;s2s11;;s1s3s14;s14;s14;s8s17;s9s16;s18s19;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.198690 0.000000 2.334196 7.593174 0.000000 4.837127 9.562043 6.387451 0.000000 6.393466 12.446225 4.989508 7.159309 0.000000 6.319000 11.672569 7.243144 2.282387 6.335902 0.000000 7.198490 13.396475 6.450416 6.333790 2.282677 4.877613 0.000000 5.075279 10.397248 6.184165 1.288506 6.110649 1.287829 5.094644 0.000000 6.157850 12.339958 5.211866 6.111059 1.287493 5.097524 1.288185 4.984224 0.000000 2.433613 3.806387 4.261589 6.155068 8.804243 8.085240 9.609772 6.797446 8.589716 0.000000 3.824124 2.405009 5.227074 7.664905 10.042784 9.628570 11.016846 8.340878 9.943304 1.546651 0.000000 1.499165 4.935058 2.770756 6.162039 7.511975 7.783401 8.551919 6.522944 7.442367 1.527151 2.531112 0.000000 4.987425 1.471002 6.659779 8.096172 11.347201 10.222785 12.146771 8.952452 11.141676 2.553909 1.531562 3.900454 0.000000 2.388730 8.587178 2.436848 4.182933 4.187223 4.808929 4.809786 3.790688 3.793539 4.807973 6.209315 3.778199 7.355313 0.000000 1.386411 7.375099 1.253609 5.160205 5.090609 6.170002 6.128965 5.045579 4.995462 3.722965 4.970633 2.450637 6.258061 1.500797 0.000000 3.686334 9.847202 2.873815 5.022369 2.773240 5.027142 3.648518 4.295914 2.499299 6.118826 7.447622 4.943082 8.672512 1.414571 2.497282 0.000000 2.759082 8.673722 3.704311 2.769357 5.026354 3.648083 5.027998 2.497382 4.299346 4.886154 6.407350 4.257098 7.319016 1.414169 2.548211 2.453325 0.000000 4.167278 10.005098 4.863888 2.380723 4.779562 2.381484 4.166635 1.492278 3.766425 6.245641 7.779855 5.665530 8.619347 2.428068 3.822317 2.803639 1.408464 0.000000 4.817821 11.015713 4.279561 4.779713 2.380627 4.169597 2.381014 3.766544 1.492860 7.229867 8.637967 6.186067 9.769996 2.429283 3.789500 1.407292 2.806487 2.399299 0.000000 5.052303 11.124986 5.136924 3.643935 3.643260 2.763765 2.761052 2.492214 2.492054 7.324083 8.822449 6.528744 9.785145 2.847783 4.347947 2.468796 2.470892 1.407306 1.407631 0.000000 2.646102 4.132731 4.641576 5.745925 8.907968 7.733587 9.557527 6.460611 8.601400 1.107072 2.190871 2.160565 2.801138 4.850306 3.955927 6.194537 4.744368 6.034608 7.206057 7.177650 0.000000 2.648564 4.136795 4.659025 5.734433 8.933207 7.733825 9.579319 6.458473 8.623698 1.107083 2.191233 2.160883 2.803976 4.862652 3.968733 6.213323 4.747741 6.039849 7.224108 7.190102 1.781207 0.000000 4.149471 2.607754 5.256296 8.204331 10.137201 10.098886 11.230439 8.817060 10.119723 2.194000 1.107041 2.780565 2.154319 6.468836 5.158056 7.632070 6.790849 8.174681 8.870353 9.147759 3.110071 2.549861 0.000000 4.146119 2.604148 5.237850 8.212183 10.112296 10.098035 11.209706 8.817969 10.098397 2.193683 1.107112 2.778072 2.153618 6.457553 5.145829 7.614453 6.787163 8.169591 8.853569 9.136370 2.550422 3.110134 1.779425 0.000000 2.120735 5.114435 2.727598 6.763514 7.542077 8.286011 8.731091 7.051515 7.580860 2.201867 2.825508 1.105337 4.250068 4.097032 2.711933 5.119739 4.733803 6.115459 6.412051 6.873497 3.102263 2.535527 2.620985 3.169483 0.000000 2.120775 5.108706 2.699200 6.777032 7.514673 8.289681 8.710348 7.057336 7.558468 2.201944 2.823156 1.105345 4.246654 4.085714 2.696007 5.099920 4.734135 6.114061 6.394966 6.864091 2.536867 3.102633 3.169320 2.615583 1.792547 0.000000 5.122283 2.138370 6.935624 7.819349 11.460212 9.978812 12.139407 8.730998 11.183923 2.801963 2.179681 4.211255 1.112218 7.414335 6.428144 8.757861 7.256934 8.500205 9.785379 9.709318 2.591102 3.152829 3.083346 2.509935 4.800070 4.447984 0.000000 5.129109 2.138260 6.952760 7.816618 11.486487 9.985232 12.163475 8.735580 11.207858 2.805754 2.180215 4.215882 1.112253 7.428708 6.441850 8.777610 7.265438 8.510370 9.805356 9.725195 3.154107 2.598363 2.509241 3.083190 4.454600 4.801209 1.803125 0.000000 4.051570 10.005273 2.557203 6.093561 2.453104 6.097064 3.995064 5.389993 2.718080 6.414981 7.604649 5.075087 8.939792 2.181230 2.694031 1.094085 3.445287 3.897716 2.181603 3.457270 6.592228 6.614976 7.696834 7.674581 5.114727 5.087678 9.098490 9.121275 0.000000 2.424659 7.856489 4.038885 2.437492 6.097938 3.982713 6.093614 2.705386 5.391422 4.145978 5.692123 3.829095 6.454649 2.186222 2.788111 3.447929 1.092169 2.175731 3.898567 3.453539 3.925099 3.917627 6.153683 6.157581 4.418844 4.429171 6.345814 6.347203 4.354995 0.000000 6.118754 12.135523 6.208323 3.995752 3.993206 2.449784 2.444933 2.717905 2.716207 8.346506 9.859887 7.603390 10.772170 3.940718 5.440814 3.460222 3.462342 2.187442 2.187232 1.092935 8.158850 8.171422 10.200294 10.188721 7.952582 7.943332 10.661034 10.677385 4.361312 4.356243 0.000000 6.988100 0.990040 8.506369 10.007227 13.304982 12.180602 14.167350 10.922246 13.145222 4.559794 3.282335 5.802788 2.031213 9.367634 8.218131 10.664439 9.349014 10.641123 11.788463 11.815930 4.769638 4.773372 3.523326 3.521384 6.019689 6.014545 2.417460 2.415435 10.876251 8.471575 12.799496 0.000000 0.5390631 0.1209509 0.0990399 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= 208 208 208 208 208 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 10440 NPrTT= 54412 LenC2= 8230 LenP2D= 26312. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 5.19D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 206 206 207 207 207 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1060.37150536000 -1060.32374961753 0.047755742471 -1055.34659024339 4.977159374138 -1055.34657138374 0.000018859652 -1047.00193200489 8.344639378847 -1028.88105720244 18.120874802447 -1056.59113760876 -27.710080406321 -1049.75753104945 6.833606559309 -1060.58596411537 -10.828433065915 -1059.72032826150 0.865635853867 -1060.68818596134 -0.967857699842 -1060.76560749035 -0.077421529009 -1060.93722638275 -0.171618892392 -1060.96173235472 -0.024505971976 -1060.96861830461 -0.006885949891 -1060.96988326420 -0.001264959586 -1060.97077563858 -0.000892374381 -1060.97078978074 -0.000014142159 -1060.97082668599 -0.000036905253 -1060.97085690376 -0.000030217768 -1060.97088640028 -0.000029496519 -1060.97089218211 -0.000005781827 -1060.97089492906 -0.000002746953 -1060.97089513020 -0.000000201137 -1060.97089515932 -0.000000029121 -1060.97089516289 -0.000000003572 -1060.97089516354 -0.000000000649 -1060.97089516361 -0.000000000070 -1060.97089516362 -0.000000000014 -1060.97089516 29 1.057832508889e+03 -5.435352283132e+03 1.841203258523e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 939524096 MDV= 621819667 LenX= 621819667 LenY= 621769050 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.87303477e+00 -5.90828755e-01 -9.94248551e-02 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 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.000955545 -0.012894993 -0.001645239 -0.014963413 0.014356176 0.001297026 -0.000083061 0.069949687 0.008963414 -0.086461504 -0.045801510 -0.007671983 -0.007826591 0.097846303 0.012384253 0.089487881 -0.043041427 -0.003656730 0.084538997 -0.051539641 -0.004822242 -0.002048207 0.071898574 0.009168139 -0.061780606 -0.038297031 -0.006223931 -0.001416110 0.001590507 0.000068732 -0.001730409 -0.003592202 -0.000427340 0.001953494 -0.008977154 -0.000913485 -0.001940710 0.007575861 0.000722138 0.000394903 0.005306908 0.000688506 0.006178112 -0.053878146 -0.006830894 0.006450110 0.013117521 0.001832400 -0.007890164 -0.015068665 -0.002109246 -0.002793582 0.016795307 0.002112398 -0.014980088 -0.005979962 -0.001058776 0.015172270 -0.008346042 -0.000741800 -0.000179170 0.003275815 0.000093369 -0.000167622 0.003228082 0.000658417 0.000278644 -0.003755295 0.000080247 0.000313244 -0.003679913 -0.000873873 -0.003654665 0.001637303 -0.000195964 -0.003738606 0.001654088 0.000391887 0.008189673 -0.002796358 -0.002785093 0.008037087 -0.003393451 0.002451544 -0.000386367 -0.006343369 -0.000835774 0.006750746 0.003938236 0.000677906 -0.006161386 0.003405148 0.000273914 -0.010498445 -0.008190358 -0.001071922 0.097846303 0.025084340 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1061.00422039430 -1061.00430669550 -0.000086301201 -1061.00429198865 0.000014706848 -1061.00430968185 -0.000017693195 -1061.00446604962 -0.000156367776 -1061.00445214256 0.000013907063 -1061.00446584731 -0.000013704747 -1061.00446664492 -0.000000797611 -1061.00446669996 -0.000000055042 -1061.00446671005 -0.000000010084 -1061.00446671189 -0.000000001846 -1061.00446671197 -0.000000000075 -1061.00446671194 0.000000000025 -1061.00446671198 -0.000000000038 -1061.00446671 14 1.056437517337e+03 -5.381582777928e+03 1.815305582952e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 939524096 MDV= 621819667 LenX= 621819667 LenY= 621769050 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V -18.837906 -18.829415 -18.829311 -18.827896 -18.827735 -18.792357 -18.768238 -14.240312 -14.238773 -10.064128 -10.016013 -10.015589 -9.986272 -9.983934 -9.979622 -9.978823 -9.978759 -9.957522 -9.922633 -9.912500 -1.139899 -1.138489 -1.040265 -0.985256 -0.983915 -0.962961 -0.933742 -0.868145 -0.794381 -0.779270 -0.749538 -0.693156 -0.688471 -0.677629 -0.638424 -0.591152 -0.559976 -0.547136 -0.539937 -0.527229 -0.501566 -0.499977 -0.497723 -0.494875 -0.488295 -0.478841 -0.469079 -0.465969 -0.462460 -0.451437 -0.437331 -0.429468 -0.410205 -0.403078 -0.394037 -0.387566 -0.383051 -0.352692 -0.346772 -0.340780 -0.325711 -0.309778 -0.303625 -0.300329 -0.294367 -0.291047 -0.287303 -0.287198 -0.286496 -0.281108 -0.266807 -0.264933 -0.260817 -0.227762 -0.169305 -0.165106 -0.127684 -0.075200 -0.034633 0.009693 0.025960 0.028771 0.049605 0.057186 0.065708 0.071984 0.094200 0.105904 0.107810 0.113292 0.117702 0.122424 0.125800 0.128285 0.138458 0.143885 0.163185 0.163435 0.168495 0.178930 0.183734 0.187883 0.195046 0.202724 0.207437 0.213379 0.221061 0.228320 0.237615 0.240011 0.248587 0.252671 0.261736 0.268279 0.275859 0.281002 0.283682 0.284176 0.287800 0.305383 0.308653 0.310234 0.325370 0.329042 0.343816 0.351535 0.353312 0.362413 0.377475 0.383536 0.398351 0.410610 0.411906 0.415536 0.441655 0.451954 0.459943 0.461729 0.476995 0.497713 0.508131 0.512841 0.517989 0.525638 0.531011 0.531822 0.552907 0.569322 0.593153 0.609348 0.619894 0.633692 0.637484 0.640293 0.650704 0.665351 0.667940 0.691044 0.714048 0.728701 0.731312 0.750133 0.758393 0.761404 0.788103 0.802371 0.819948 0.825215 0.838055 0.855920 0.865844 0.880597 0.914167 0.932359 0.937439 0.961541 0.969262 0.974514 0.997676 0.997990 1.015566 1.034217 1.061559 1.074394 1.089771 1.099274 1.103696 1.131814 1.142785 1.197959 1.218620 1.248867 1.273664 1.318197 1.373248 1.397689 1.413153 1.522457 1.539726 1.640471 1.642752 1.710698 1.742644 1.749933 22.209618 22.449422 22.462000 22.505712 22.527245 22.554957 22.602264 22.631103 22.638315 22.641559 22.721561 31.301525 31.329587 41.419000 41.424496 41.471020 41.484618 41.521713 41.523967 41.540398 29.115435 29.116518 29.116695 29.116524 29.116656 29.116940 29.119161 22.046686 22.046686 15.955712 15.953791 15.953879 15.953023 15.952764 15.952765 15.958845 15.952912 15.960360 15.957292 15.957386 2.502311 2.503183 2.487093 2.819251 2.819721 2.809251 2.546931 1.604524 1.903410 1.740089 1.489021 1.864144 1.869727 1.925427 1.691932 1.756308 2.378956 1.268540 2.121210 1.770295 1.738305 1.657485 2.054878 1.749803 1.818794 1.645364 1.071324 2.517872 1.796668 2.257060 1.136227 2.268436 1.137290 1.436393 1.484402 1.596841 1.323882 1.272669 1.902134 1.563762 1.751116 1.128207 1.479149 1.825964 2.384739 2.079658 2.092335 2.325991 2.186238 2.409342 2.586542 2.586166 2.485424 2.176949 2.348810 2.475126 1.994297 2.055085 2.183143 2.775496 1.452312 2.578947 3.354587 1.991747 1.122679 1.430074 1.534896 1.865205 1.596472 1.869354 1.784010 1.893465 2.013206 1.304025 2.648815 1.858998 1.790273 1.352465 2.031923 2.716069 1.848154 1.338428 1.718358 2.254430 1.224569 2.355024 1.594780 1.652044 2.097158 1.267285 1.546686 1.968786 1.656316 1.592603 1.235930 1.196042 1.188627 1.997086 1.882836 1.640244 1.351209 1.547271 1.975520 1.941538 1.486721 2.246952 1.480478 2.015592 2.964736 1.493512 2.268267 2.258449 1.344699 2.467590 2.471115 2.760817 1.590887 2.511620 2.218699 2.397088 2.171366 2.476333 1.823819 2.370985 2.077884 2.920364 2.979732 2.634492 2.192393 1.996304 2.148965 2.647797 2.641158 2.518094 2.533518 2.624826 2.441723 2.532387 2.311852 2.395043 2.346911 2.510036 2.640923 2.451890 2.494687 2.342860 2.740074 2.901697 2.611287 2.572031 2.847946 2.964379 2.764560 2.820531 2.847297 2.913618 2.909032 2.937192 2.438507 2.925133 2.626013 2.868903 2.980497 3.067575 3.061011 2.608457 2.499713 2.797581 2.668303 3.030689 2.876047 2.705962 2.871584 3.902222 4.004041 3.093882 3.044289 4.856738 4.834407 4.577970 5.032596 5.345900 5.330981 5.376408 57.409299 57.409984 57.408433 57.408892 57.402321 57.401942 57.394692 57.394353 57.399446 57.374260 57.384486 80.067043 80.067065 105.851865 105.850981 105.852025 105.848898 105.839143 105.840199 105.837031 1.056437517337D+03 PT2670.600S 2018-03-15T08:53:37.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O O O O O N N C C C C C C C C C C C H H H H H H H H H H H H -0.277401 -0.442946 -0.202239 -0.165649 -0.160478 -0.161279 -0.162236 0.034018 0.036020 -0.389417 -0.362215 -0.283321 -0.349024 0.297109 0.199745 -0.508275 -0.474990 0.408217 0.402608 -0.507083 0.215490 0.215371 0.219961 0.220049 0.240459 0.240242 0.195732 0.195682 0.322490 0.327066 0.332567 0.343728 0.00000 -18.79236 -18.76824 -14.24031 -14.23877 -10.06413 -10.01601 -10.01559 -9.98627 -9.98393 -9.97962 -9.97882 -9.97876 -9.95752 -9.92263 -9.91250 -1.13990 -1.13849 -1.04026 -0.98526 -0.98391 -0.96296 -0.93374 -0.86814 -0.79438 -0.77927 -0.74954 -0.69316 -0.68847 -0.67763 -0.63842 -0.59115 -0.55998 -0.54714 -0.53994 -0.52723 -0.50157 -0.49998 -0.49772 -0.49487 -0.48830 -0.47884 -0.46908 -0.46597 -0.46246 -0.45144 -0.43733 -0.42947 -0.41021 -0.40308 -0.39404 -0.38757 -0.38305 -0.35269 -0.34677 -0.34078 -0.32571 -0.30978 -0.30362 -0.30033 -0.29437 -0.29105 -0.28730 -0.28720 -0.28650 -0.28111 -0.26681 -0.26493 -0.26082 -0.22776 -0.16930 -0.16511 -0.12768 -0.07520 -0.03463 0.00969 0.02596 0.02877 0.04961 0.05719 0.06571 0.07198 0.09420 0.10590 0.10781 0.11329 0.11770 0.12242 0.12580 0.12828 0.13846 0.14389 0.16318 0.16344 0.16849 0.17893 0.18373 0.18788 0.19505 0.20272 0.20744 0.21338 0.22106 0.22832 0.23761 0.24001 0.24859 0.25267 0.26174 0.26828 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13239 0.85927 0.94946 0.90422 0.98294 1.18582 1.24845 0.17594 0.38348 0.45993 1.13237 0.85948 0.94588 0.91760 0.95261 1.12352 1.35576 0.21235 0.41797 0.53341 1.13255 0.85913 0.97757 0.86278 1.31107 1.04890 1.01034 0.44091 0.21351 0.37293 1.13277 0.85880 0.99381 0.92949 1.00488 1.24248 1.03487 0.24893 0.37603 0.36412 1.13278 0.85879 0.99447 0.93013 1.36972 0.88316 1.02806 0.44135 0.18258 0.35923 1.13278 0.85879 0.99411 0.93117 0.94885 1.29737 1.03499 0.21649 0.40385 0.36294 1.13278 0.85879 0.99402 0.93120 0.99323 1.25302 1.03511 0.23983 0.38098 0.36333 1.15966 0.83046 0.89463 0.64797 0.94424 1.00142 0.96350 0.04796 0.18111 0.30774 1.15966 0.83046 0.89492 0.64568 0.98365 0.96229 0.96354 0.13815 0.09193 0.30639 1.17426 0.81425 0.72341 0.62345 0.85997 0.87846 0.93502 0.07155 0.12171 0.18775 1.17427 0.81426 0.72576 0.60564 0.84785 0.88427 0.93640 0.04625 0.11645 0.20374 1.17446 0.81411 0.75087 0.62277 0.68010 0.90966 0.98116 0.00492 0.10186 0.22340 1.17443 0.81425 0.74325 0.61622 0.73232 0.88963 0.95142 0.03867 0.14680 0.22443 1.17435 0.81384 0.75430 0.48810 0.90382 0.91730 0.78918 -0.10132 -0.26124 0.23095 1.17456 0.81387 0.80214 0.21969 0.86857 0.85156 0.74385 0.07273 0.08748 0.16333 1.17439 0.81388 0.75744 0.61795 0.90764 0.98942 0.70869 0.14644 0.19194 0.17758 1.17439 0.81387 0.75694 0.62201 0.95807 0.93787 0.71071 0.14670 0.16884 0.18133 1.17439 0.81390 0.76684 0.36903 0.95720 0.77857 0.83977 -0.29090 -0.07324 0.22677 1.17439 0.81391 0.76716 0.37111 0.83760 0.89758 0.84036 -0.13748 -0.22022 0.22421 1.17437 0.81393 0.75702 0.61567 0.97649 0.91862 0.72168 0.16993 0.16154 0.17911 0.51138 0.27515 0.51142 0.27477 0.51091 0.27102 0.51084 0.27121 0.51199 0.24987 0.51182 0.24983 0.51532 0.29415 0.51530 0.29408 0.49790 0.17092 0.49982 0.17026 0.49515 0.16377 0.48939 0.16381 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 O O O O O O O N N C C C C C C C C C C C H H H H H H H H H H H H -0.281908 -0.450944 -0.229699 -0.186176 -0.180266 -0.181331 -0.182286 0.021311 0.023339 -0.389829 -0.354900 -0.263319 -0.331419 0.290731 0.202212 -0.485374 -0.470732 0.437671 0.431371 -0.488357 0.213470 0.213812 0.218065 0.217954 0.238141 0.238355 0.190529 0.190618 0.331177 0.329911 0.341082 0.346793 0.00000 -2.11369719e+00 -6.24297060e-01 -1.13019377e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.3725 -1.5868 -0.2873 5.6093 -125.7427 -140.6580 -112.1655 12.2973 1.7757 -3.0721 0.4460 -14.4693 14.0232 12.2973 1.7757 -3.0721 -171.0842 24.0864 12.6296 -52.4779 -153.1587 -18.5623 19.0859 -0.3408 6.7242 -12.3671 -10234.7531 -2564.2394 -161.3218 839.9673 43.4935 54.0803 -178.4323 -90.8652 -114.5605 -2165.3807 -1682.8295 -371.3367 -29.6657 -18.9526 -7.7106 0 -1061.0044667 3.9E-9 2.601E-5 0.3316102,-10.7575381,10.4259279,9.1427324,1.3201618,-2.284031 C01 [X(C11H12N2O7)] -2.1136972 -0.6242971 -0.1130194 @ 0.000087487 -0.000038156 0.000016316 -0.000012857 0.000057160 0.000014007 0.000029232 0.000050000 -0.000006960 0.000007258 -0.000003225 -0.000006106 -0.000006623 0.000020756 0.000004209 -0.000016732 -0.000003369 -0.000006997 0.000021591 -0.000015890 -0.000002273 0.000008793 0.000016611 0.000004394 -0.000026205 -0.000015027 0.000002486 -0.000043846 0.000009099 0.000001100 0.000038541 -0.000026257 -0.000003100 -0.000029579 0.000023737 -0.000021930 0.000000641 0.000013818 -0.000000219 0.000053814 -0.000047062 -0.000014936 -0.000117844 -0.000011172 0.000020639 -0.000026560 0.000001366 0.000004295 -0.000002317 0.000035294 -0.000003039 0.000026288 -0.000068763 -0.000010452 0.000064956 0.000007363 0.000001023 -0.000059533 0.000040584 0.000003233 0.000009414 0.000000973 -0.000003538 0.000008240 -0.000005135 0.000002087 -0.000015268 -0.000003205 0.000006659 -0.000013261 -0.000001149 -0.000005422 -0.000000258 -0.000007332 0.000005807 -0.000002396 0.000006214 0.000007047 0.000015443 -0.000003817 -0.000002738 0.000017104 -0.000004229 0.000003011 0.000000151 0.000000844 0.000001217 -0.000004328 -0.000000257 0.000001015 0.000002306 -0.000001863 -0.000002279 -0.000013652 -0.000027912 -0.000008555 272.12689999999986 AuxInfo=1/0/N:11,10,13,12,16,17,20,14,19,18,15,9,8,2,3,5,7,4,6,1/E:(5,6)(9,10)(12,13)(16,17,18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1,18.1,19.1/rA:32OOO1O1O1O1O1NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s4s6;s5s7;;s10;s1s10;s2s11;;s1s3s14;s14;s14;s8s17;s9s16;s18s19;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000271874 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H12N2O7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.12689999999986 0 1 AuxInfo=1/0/N:11,10,13,12,16,17,20,14,19,18,15,9,8,2,3,5,7,4,6,1/E:(5,6)(9,10)(12,13)(16,17,18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1,18.1,19.1/rA:32OOO1O1O1O1O1NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s4s6;s5s7;;s10;s1s10;s2s11;;s1s3s14;s14;s14;s8s17;s9s16;s18s19;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29343.inp" -scrdir="/scratch/" chk=000271874-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 000271874 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 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000132 0.000040 0.092629 0.029589 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.098530e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1448.8351713215 224 528 224 74 74 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 32 32 32 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 0 272.12689999999986 AuxInfo=1/0/N:11,10,13,12,16,17,20,14,19,18,15,9,8,2,3,5,7,4,6,1/E:(5,6)(9,10)(12,13)(16,17,18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1,18.1,19.1/rA:32OOO1O1O1O1O1NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s4s6;s5s7;;s10;s1s10;s2s11;;s1s3s14;s14;s14;s8s17;s9s16;s18s19;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.198690 0.000000 2.334196 7.593175 0.000000 4.837127 9.562043 6.387452 0.000000 6.393466 12.446226 4.989509 7.159310 0.000000 6.319000 11.672569 7.243144 2.282387 6.335902 0.000000 7.198490 13.396475 6.450416 6.333790 2.282677 4.877613 0.000000 5.075279 10.397248 6.184165 1.288506 6.110650 1.287829 5.094644 0.000000 6.157849 12.339958 5.211866 6.111059 1.287494 5.097524 1.288185 4.984224 0.000000 2.433613 3.806388 4.261590 6.155068 8.804243 8.085240 9.609772 6.797446 8.589716 0.000000 3.824123 2.405010 5.227074 7.664905 10.042784 9.628570 11.016845 8.340878 9.943304 1.546651 0.000000 1.499164 4.935059 2.770756 6.162039 7.511975 7.783401 8.551919 6.522943 7.442367 1.527152 2.531111 0.000000 4.987425 1.471003 6.659779 8.096172 11.347202 10.222785 12.146771 8.952452 11.141675 2.553909 1.531563 3.900454 0.000000 2.388731 8.587179 2.436848 4.182933 4.187223 4.808929 4.809785 3.790688 3.793538 4.807973 6.209315 3.778199 7.355313 0.000000 1.386410 7.375099 1.253609 5.160205 5.090610 6.170002 6.128965 5.045579 4.995462 3.722965 4.970633 2.450637 6.258061 1.500797 0.000000 3.686334 9.847202 2.873815 5.022370 2.773241 5.027142 3.648517 4.295914 2.499299 6.118826 7.447622 4.943082 8.672512 1.414570 2.497283 0.000000 2.759082 8.673722 3.704312 2.769357 5.026355 3.648083 5.027998 2.497382 4.299346 4.886154 6.407349 4.257098 7.319015 1.414169 2.548211 2.453326 0.000000 4.167278 10.005099 4.863888 2.380723 4.779563 2.381484 4.166635 1.492278 3.766425 6.245641 7.779855 5.665530 8.619347 2.428068 3.822317 2.803640 1.408464 0.000000 4.817821 11.015713 4.279561 4.779713 2.380628 4.169597 2.381014 3.766544 1.492860 7.229867 8.637967 6.186067 9.769996 2.429283 3.789500 1.407292 2.806487 2.399299 0.000000 5.052303 11.124986 5.136924 3.643936 3.643261 2.763765 2.761051 2.492214 2.492054 7.324083 8.822449 6.528744 9.785145 2.847783 4.347947 2.468797 2.470892 1.407306 1.407631 0.000000 2.646102 4.132732 4.641575 5.745924 8.907969 7.733586 9.557526 6.460610 8.601399 1.107072 2.190872 2.160565 2.801139 4.850305 3.955927 6.194537 4.744367 6.034608 7.206057 7.177649 0.000000 2.648564 4.136796 4.659026 5.734433 8.933208 7.733825 9.579319 6.458473 8.623698 1.107084 2.191233 2.160884 2.803976 4.862652 3.968733 6.213323 4.747741 6.039850 7.224109 7.190103 1.781207 0.000000 4.149471 2.607755 5.256296 8.204331 10.137202 10.098886 11.230438 8.817060 10.119723 2.194000 1.107041 2.780565 2.154320 6.468836 5.158056 7.632070 6.790849 8.174681 8.870353 9.147759 3.110071 2.549861 0.000000 4.146120 2.604148 5.237850 8.212183 10.112297 10.098036 11.209706 8.817969 10.098397 2.193683 1.107112 2.778072 2.153618 6.457554 5.145829 7.614453 6.787163 8.169591 8.853569 9.136370 2.550423 3.110134 1.779424 0.000000 2.120734 5.114436 2.727597 6.763514 7.542077 8.286011 8.731090 7.051515 7.580859 2.201868 2.825508 1.105336 4.250069 4.097032 2.711932 5.119738 4.733802 6.115459 6.412051 6.873497 3.102263 2.535528 2.620985 3.169483 0.000000 2.120775 5.108707 2.699200 6.777032 7.514674 8.289681 8.710348 7.057336 7.558467 2.201945 2.823156 1.105345 4.246654 4.085714 2.696007 5.099919 4.734135 6.114061 6.394966 6.864091 2.536868 3.102634 3.169320 2.615583 1.792546 0.000000 5.122283 2.138370 6.935624 7.819349 11.460212 9.978812 12.139407 8.730998 11.183922 2.801963 2.179681 4.211255 1.112217 7.414335 6.428143 8.757861 7.256934 8.500205 9.785379 9.709319 2.591103 3.152829 3.083346 2.509935 4.800070 4.447984 0.000000 5.129110 2.138260 6.952760 7.816618 11.486488 9.985232 12.163475 8.735580 11.207858 2.805754 2.180216 4.215882 1.112253 7.428709 6.441850 8.777610 7.265438 8.510371 9.805357 9.725196 3.154108 2.598363 2.509242 3.083190 4.454601 4.801210 1.803125 0.000000 4.051570 10.005274 2.557203 6.093561 2.453104 6.097064 3.995063 5.389993 2.718079 6.414982 7.604650 5.075087 8.939792 2.181230 2.694032 1.094085 3.445287 3.897716 2.181603 3.457270 6.592228 6.614977 7.696834 7.674582 5.114727 5.087678 9.098490 9.121276 0.000000 2.424660 7.856489 4.038885 2.437493 6.097938 3.982713 6.093614 2.705386 5.391422 4.145978 5.692122 3.829094 6.454649 2.186222 2.788110 3.447929 1.092168 2.175731 3.898566 3.453539 3.925099 3.917627 6.153683 6.157581 4.418844 4.429171 6.345814 6.347204 4.354995 0.000000 6.118755 12.135524 6.208323 3.995752 3.993207 2.449784 2.444932 2.717906 2.716207 8.346506 9.859887 7.603390 10.772170 3.940718 5.440814 3.460223 3.462342 2.187442 2.187232 1.092935 8.158849 8.171423 10.200294 10.188722 7.952582 7.943332 10.661034 10.677385 4.361312 4.356244 0.000000 6.988101 0.990040 8.506370 10.007227 13.304983 12.180602 14.167350 10.922245 13.145222 4.559794 3.282336 5.802788 2.031213 9.367635 8.218131 10.664440 9.349014 10.641123 11.788464 11.815930 4.769639 4.773373 3.523327 3.521384 6.019690 6.014545 2.417460 2.415436 10.876252 8.471575 12.799497 0.000000 C11H12N2O7 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 0 272.12689999999986 AuxInfo=1/0/N:11,10,13,12,16,17,20,14,19,18,15,9,8,2,3,5,7,4,6,1/E:(5,6)(9,10)(12,13)(16,17,18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1,18.1,19.1/rA:32OOO1O1O1O1O1NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s4s6;s5s7;;s10;s1s10;s2s11;;s1s3s14;s14;s14;s8s17;s9s16;s18s19;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5390630 0.1209509 0.0990399 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= 10440 NPrTT= 54412 LenC2= 8230 LenP2D= 26312. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 5.19D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 206 206 207 207 207 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1060.35691074730 -1060.32560448532 0.031306261982 -1055.24812973556 5.077474749763 -1055.24811224669 0.000017488864 -1047.26146611089 7.986646135801 -1029.54142590637 17.720040204526 -1056.66450634977 -27.123080443400 -1051.08437057965 5.580135770118 -1057.96715339936 -6.882782819705 -1058.49952111508 -0.532367715725 -1060.67543077198 -2.175909656894 -1060.64990001180 0.025530760176 -1060.20436756153 0.445532450268 -1058.96340706824 1.240960493292 -1060.96968872726 -2.006281659018 -1060.99623934779 -0.026550620536 -1061.00303779053 -0.006798442736 -1061.00340699414 -0.000369203608 -1061.00426398565 -0.000856991511 -1061.00437591034 -0.000111924691 -1061.00439757961 -0.000021669273 -1061.00440235270 -0.000004773085 -1061.00440371738 -0.000001364685 -1061.00440424512 -0.000000527736 -1061.00440434021 -0.000000095089 -1061.00440437063 -0.000000030426 -1061.00440437219 -0.000000001558 -1061.00440437238 -0.000000000195 -1061.00440437239 -0.000000000009 -1061.00440437237 0.000000000023 -1061.00440437 30 1.056437789399e+03 -5.381583128507e+03 1.815305763414e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399998. IVT= 172198 IEndB= 172198 NGot= 939524096 MDV= 621819299 LenX= 621819299 LenY= 621768682 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= 25200 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323237485. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.12D-14 1.01D-09 XBig12= 5.68D+02 1.10D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.12D-14 1.01D-09 XBig12= 1.31D+03 8.61D+00. 96 vectors produced by pass 2 Test12= 1.12D-14 1.01D-09 XBig12= 1.74D+00 1.56D-01. 96 vectors produced by pass 3 Test12= 1.12D-14 1.01D-09 XBig12= 1.52D-03 4.01D-03. 77 vectors produced by pass 4 Test12= 1.12D-14 1.01D-09 XBig12= 4.00D-07 7.99D-05. 23 vectors produced by pass 5 Test12= 1.12D-14 1.01D-09 XBig12= 3.71D-11 7.06D-07. 2 vectors produced by pass 6 Test12= 1.12D-14 1.01D-09 XBig12= 8.41D-15 8.33D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 486 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.781 2.925 189.672 0.738 -0.070 78.031 466.764 -20.774 442.726 2.756 -0.303 122.770 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2062.300S 2018-03-15T09:02:20.000+01:00 -18.83791 -18.82942 -18.82931 -18.82789 -18.82773 -18.79235 -18.76824 -14.24031 -14.23877 -10.06413 -10.01601 -10.01558 -9.98627 -9.98393 -9.97962 -9.97882 -9.97876 -9.95752 -9.92262 -9.91249 -1.13990 -1.13849 -1.04026 -0.98526 -0.98391 -0.96296 -0.93374 -0.86814 -0.79438 -0.77927 -0.74953 -0.69315 -0.68847 -0.67763 -0.63842 -0.59115 -0.55998 -0.54713 -0.53994 -0.52723 -0.50157 -0.49997 -0.49772 -0.49487 -0.48829 -0.47884 -0.46907 -0.46597 -0.46246 -0.45144 -0.43733 -0.42947 -0.41020 -0.40308 -0.39404 -0.38756 -0.38305 -0.35269 -0.34677 -0.34078 -0.32571 -0.30977 -0.30362 -0.30033 -0.29437 -0.29105 -0.28730 -0.28720 -0.28650 -0.28111 -0.26681 -0.26493 -0.26082 -0.22776 -0.16930 -0.16510 -0.12768 -0.07520 -0.03463 0.00970 0.02596 0.02877 0.04961 0.05719 0.06570 0.07198 0.09420 0.10594 0.10781 0.11330 0.11770 0.12243 0.12580 0.12829 0.13846 0.14389 0.16318 0.16344 0.16849 0.17894 0.18374 0.18788 0.19505 0.20273 0.20745 0.21338 0.22108 0.22838 0.23761 0.24001 0.24858 0.25267 0.26175 0.26829 0.27584 0.28102 0.28368 0.28419 0.28781 0.30540 0.30865 0.31024 0.32537 0.32911 0.34380 0.35152 0.35337 0.36241 0.37748 0.38355 0.39835 0.41061 0.41193 0.41554 0.44165 0.45195 0.45995 0.46173 0.47698 0.49772 0.50813 0.51284 0.51796 0.52565 0.53099 0.53182 0.55291 0.56932 0.59313 0.60937 0.61988 0.63370 0.63748 0.64029 0.65069 0.66536 0.66794 0.69106 0.71403 0.72867 0.73131 0.75014 0.75840 0.76140 0.78811 0.80239 0.81994 0.82521 0.83804 0.85592 0.86587 0.88061 0.91418 0.93236 0.93744 0.96153 0.96927 0.97451 0.99767 0.99799 1.01556 1.03425 1.06157 1.07443 1.08985 1.09927 1.10369 1.13181 1.14281 1.19799 1.21863 1.24888 1.27369 1.31823 1.37329 1.39771 1.41316 1.52245 1.53972 1.64047 1.64274 1.71070 1.74262 1.74993 22.20962 22.44943 22.46200 22.50572 22.52726 22.55496 22.60228 22.63111 22.63832 22.64158 22.72156 31.30153 31.32959 41.41900 41.42450 41.47101 41.48462 41.52171 41.52397 41.54040 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 O O O O O O O N N C C C C C C C C C C C H H H H H H H H H H H H -0.281869 -0.450926 -0.229670 -0.186182 -0.180269 -0.181335 -0.182292 0.021259 0.023340 -0.389623 -0.354735 -0.263469 -0.331478 0.290684 0.202180 -0.485351 -0.470836 0.437729 0.431425 -0.488261 0.213417 0.213750 0.218014 0.217903 0.238164 0.238374 0.190522 0.190607 0.331181 0.329903 0.341051 0.346792 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 17 18 19 20 O O O O O O O N N C C C C C C C C C C C -0.281869 -0.104134 -0.229670 -0.186182 -0.180269 -0.181335 -0.182292 0.021259 0.023340 0.037545 0.081182 0.213069 0.049650 0.290684 0.202180 -0.154170 -0.140933 0.437729 0.431425 -0.147210 0.00000 2.12091472e+00 6.10094969e-01 -1.79209028e-03 2.39780678e+02 2.92530095e+00 1.89672334e+02 7.38432478e-01 -6.98203196e-02 7.80309099e+01 -32.5305 -4.5739 0.0003 0.0004 0.0007 3.0559 6.6570 26.0249 32.7306 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 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|A|A|A|A|A|A -29.9264 25.7109 32.7206 46.5434 49.8350 51.9811 79.5620 92.5106 102.6520 120.3570 135.9708 162.6809 177.7671 196.6652 212.3660 223.7522 281.0437 295.8634 316.9494 340.9540 353.7500 394.1641 461.1067 466.0855 475.6469 503.3213 513.4464 590.6045 637.2391 683.5566 690.4914 698.5557 724.8051 743.6357 755.6874 761.4284 807.5475 856.3298 869.5462 922.7362 925.2577 973.2817 975.0887 980.2082 987.4869 993.5973 1010.9068 1059.5592 1069.1467 1092.8801 1096.5981 1119.9147 1134.0716 1169.8132 1206.5446 1208.8388 1212.1196 1233.5892 1244.1292 1257.4981 1275.8232 1280.9064 1287.7879 1342.1607 1375.7917 1380.6875 1384.7454 1405.4022 1414.0199 1436.0576 1462.0234 1468.6572 1471.0938 1480.6103 1491.5954 1587.3865 1617.5106 1627.4502 2929.0737 2976.5182 2988.5501 2996.7964 3008.5416 3036.3174 3061.1985 3084.0844 3178.8559 3191.1108 3198.8859 3570.6298 2.1639 4.4771 7.5766 7.4909 15.1355 11.4871 3.3506 3.3236 5.8465 3.1993 11.8424 4.0498 8.3074 4.9469 5.9391 4.3643 1.0784 7.8510 10.1684 8.5925 10.5366 4.5796 4.9177 5.6716 5.5135 9.1315 5.9268 4.8383 6.3882 12.2645 10.2282 2.8643 9.1395 6.0377 12.5914 1.0767 1.1388 9.8738 11.2275 8.3723 1.2101 1.4441 7.5369 1.5887 6.2785 1.4036 2.7400 2.8944 1.4569 1.6286 2.4742 6.2198 1.5337 1.1724 12.4830 10.2791 1.2678 1.2279 1.2625 4.1808 1.3982 1.0794 1.1372 1.3873 1.6967 9.2052 8.2425 5.6155 1.4616 5.6516 3.9283 1.1040 1.0725 1.0865 1.0943 8.3288 8.2202 11.1147 1.0544 1.1066 1.0599 1.0587 1.0566 1.1020 1.1057 1.1083 1.0927 1.0928 1.0929 1.0665 0.0011 0.0017 0.0048 0.0096 0.0221 0.0183 0.0125 0.0168 0.0363 0.0273 0.1290 0.0631 0.1547 0.1127 0.1578 0.1287 0.0502 0.4049 0.6018 0.5885 0.7769 0.4192 0.6161 0.7259 0.7349 1.3630 0.9206 0.9943 1.5284 3.3763 2.8732 0.8235 2.8289 1.9672 4.2365 0.3678 0.4376 4.2660 5.0017 4.2000 0.6104 0.8060 4.2221 0.8993 3.6072 0.8164 1.6497 1.9145 0.9812 1.1461 1.7530 4.5962 1.1622 0.9453 10.7067 8.8499 1.0975 1.1009 1.1513 3.8952 1.3409 1.0434 1.1112 1.4725 1.8922 10.3389 9.3122 6.5350 1.7218 6.8670 4.9473 1.4030 1.3675 1.4034 1.4345 12.3651 12.6715 17.3445 5.3298 5.7764 5.5774 5.6020 5.6345 5.9859 6.1050 6.2111 6.5058 6.5562 6.5891 8.0113 2.5951 3.2111 0.4613 0.6024 0.0001 0.0034 2.5996 0.2196 0.2545 12.8539 2.7585 4.6189 5.2167 0.0007 9.5962 1.1810 166.5799 3.1003 0.2931 0.4597 2.4989 5.9826 29.8970 0.0058 0.1611 4.4761 12.3503 1.0030 1.9538 42.9059 20.9589 41.9620 0.0025 11.4436 11.1257 5.5736 0.4577 0.5541 18.5116 66.6308 0.9507 16.5928 44.1651 25.3836 1.6076 5.3632 90.8257 3.0847 117.7222 5.4165 24.7354 292.6972 0.1531 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