Gaussian 09 GINC-KIMIK2023 CBGUSER 000261164 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 276.15689999999984 0 1 AuxInfo=1/0/N:13,18,11,15,21,16,17,9,7,10,20,14,19,8,12,4,6,3,5,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:33OOOO1OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s1s7;;s4s7;s7;s2s8;s9;s3s12;s10s13;s11s14;s9;s9;s5s17;s6s19;s18s20;s11;s13;s15;s16;s17;s18;s21;s1;s2;s3;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9250.inp" -scrdir="/scratch/" chk=000261164.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 000261164 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 16 16 16 16 12 12 12 12 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 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 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 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 R33 R34 1 1 2 2 3 3 4 5 5 6 6 7 7 7 8 9 9 9 10 11 11 12 13 13 14 15 16 17 17 18 18 19 20 21 8 29 12 30 14 31 10 19 32 20 33 8 10 11 12 13 17 18 15 16 22 14 15 23 16 24 25 19 26 21 27 20 21 28 1.37 0.9957 1.3809 0.9978 1.3594 1.0054 1.2152 1.3685 1.0003 1.3774 0.9894 1.4052 1.486 1.4125 1.4091 1.4707 1.4101 1.401 1.4877 1.3883 1.0966 1.4111 1.3409 1.1012 1.4066 1.0913 1.0893 1.3928 1.0904 1.4022 1.0905 1.4228 1.3913 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 12 14 19 20 8 8 10 1 1 7 13 13 17 4 4 7 7 7 16 2 2 8 9 9 15 3 3 12 10 10 13 11 11 14 9 9 19 9 9 21 5 5 17 6 6 19 18 18 20 1 2 3 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 29 30 31 32 33 10 11 11 7 12 12 17 18 18 7 15 15 16 22 22 8 14 14 15 23 23 12 16 16 13 24 24 14 25 25 19 26 26 21 27 27 17 20 20 19 21 21 20 28 28 113.0546 109.8267 111.0583 110.8742 111.6866 124.7144 118.2662 117.0182 126.1508 113.1645 120.6787 118.4694 121.2045 120.3226 121.4772 121.7367 116.7585 122.0427 118.1514 119.8059 124.2847 116.1285 119.5866 124.0973 115.4932 120.4055 122.0268 117.7173 120.255 121.2196 115.9622 122.7525 119.1353 121.7209 119.1426 119.1781 121.5368 119.2847 120.8228 120.0313 119.1413 117.5529 122.4325 120.0145 114.3374 124.8811 120.7814 118.8755 120.1637 120.9608 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D72 D73 D74 29 29 30 30 31 31 32 32 33 33 10 10 11 11 8 8 11 11 8 8 10 10 1 1 7 7 17 17 18 18 13 13 18 18 13 13 17 17 4 4 7 7 7 7 22 22 2 2 8 8 9 9 23 23 3 3 12 12 9 9 26 26 9 9 27 27 5 5 17 17 6 6 19 19 1 1 2 2 3 3 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 8 8 12 12 14 14 19 19 20 20 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 21 21 21 21 20 20 20 20 21 21 21 21 7 12 8 14 12 16 17 20 19 21 1 12 1 12 4 15 4 15 16 22 16 22 2 14 2 14 15 23 15 23 19 26 19 26 21 27 21 27 13 24 13 24 14 25 14 25 3 16 3 16 10 24 10 24 11 25 11 25 5 20 5 20 20 28 20 28 6 21 6 21 18 28 18 28 -6.9907 172.1178 -5.444 174.701 -0.4091 179.25 179.3356 -0.6125 179.1049 -0.793 -2.4929 178.4602 177.0913 -1.9556 148.2594 -33.6192 -31.3294 146.792 2.1985 -177.8419 -178.1852 1.7744 1.5781 -178.5716 -179.2589 0.5914 143.2996 -35.9722 -37.3718 143.3564 -179.9142 -0.1179 0.7511 -179.4526 -179.5635 -0.3525 -0.2473 178.9637 -23.3559 153.7753 158.5279 -24.3408 -1.0224 179.3847 179.0187 -0.5742 0.1384 -179.5123 -179.7239 0.6254 179.1174 2.1844 -1.6448 -178.5778 179.9182 -0.4783 -0.4163 179.1872 179.3727 -0.6779 -0.4282 179.5212 -0.3295 179.6572 -179.5473 0.4393 0.1491 -179.9484 -179.7978 0.1048 -179.7071 0.3063 0.4011 -179.5855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 59130 LenC2= 9175 LenP2D= 29498. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 3.37D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00368 0.00925 0.01393 0.01668 0.01742 0.01826 0.01932 0.01950 0.01959 0.01961 0.01981 0.01993 0.02005 0.02014 0.02016 0.02030 0.02041 0.02049 0.02067 0.02081 0.02094 0.02106 0.02111 0.02129 0.02136 0.02150 0.02225 0.02779 0.03967 0.05032 0.15023 0.15547 0.15961 0.15999 0.16000 0.16000 0.16001 0.16004 0.16021 0.16048 0.16100 0.16966 0.21054 0.21868 0.22435 0.22500 0.23000 0.23740 0.24100 0.24553 0.24688 0.24907 0.24991 0.24998 0.25016 0.25049 0.25183 0.25385 0.31391 0.33578 0.33744 0.34060 0.34634 0.34744 0.34802 0.34892 0.35061 0.35365 0.37521 0.39843 0.40571 0.41318 0.42298 0.42695 0.43817 0.44082 0.44668 0.45892 0.46471 0.46887 0.47080 0.47821 0.48011 0.48482 0.48935 0.49230 0.49538 0.49934 0.50747 0.51549 0.52598 0.57397 0.85414 RFO step: Lambda=-2.34308319D-08. 1 2 0.00032190 0.00000005 0.00000007 0.00000006 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 R33 R34 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 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2.67091 1.87878 2.65886 1.87402 2.63111 1.87886 2.41172 2.63579 1.87721 2.66172 1.86521 2.69317 2.82076 2.69402 2.66028 2.76806 2.69497 2.69512 2.82483 2.65249 2.06755 2.67141 2.59632 2.07929 2.67413 2.07661 2.06520 2.65147 2.06895 2.66022 2.06771 2.68782 2.66512 2.07316 1.94099 1.90629 1.90517 1.90716 1.96343 2.15184 2.05359 2.07745 2.20327 1.97441 2.10441 2.06265 2.14805 2.07248 2.11140 2.11316 2.05834 2.12997 2.04539 2.10779 2.13786 2.03986 2.10511 2.23277 2.03342 2.01699 2.09276 2.09987 2.09036 2.10901 2.04938 2.11898 2.08215 2.12635 2.07469 2.10858 2.10606 2.06855 2.10658 2.09914 2.07742 2.09620 2.10167 2.08532 1.98923 2.18891 2.10505 2.08835 2.09813 2.09670 -0.11082 2.98019 -0.02673 3.08638 -0.00198 3.11858 3.13577 -0.00499 3.13203 -0.00726 -0.06286 3.13277 3.05178 -0.03577 2.65611 -0.51097 -0.45819 2.65792 0.04291 -3.10837 -3.12445 0.00747 0.02503 -3.08703 3.11924 0.00717 3.07636 -0.06512 -0.06798 3.07372 -3.14064 0.00097 0.00358 -3.13799 -3.14133 -0.01033 -0.00250 3.12850 -0.33911 2.68841 2.82800 -0.42767 -0.02057 3.12144 3.13104 -0.01013 0.02323 -3.09744 3.13690 0.01623 3.07690 0.05398 -0.06480 -3.08772 -3.13023 0.01095 -0.00964 3.13154 3.14041 -0.00201 -0.00121 3.13956 -0.00012 3.13715 -3.13125 0.00602 0.00067 3.14008 -3.14009 -0.00068 3.14089 0.00362 0.00174 -3.13553 0.00002 0.00002 0.00001 0.00002 0.00003 0.00002 -0.00009 0.00002 0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 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 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-0.00011 0.00004 0.00003 0.00003 0.00001 -0.00004 0.00002 -0.00003 0.00000 -0.00001 -0.00002 0.00001 0.00006 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00006 -0.00004 -0.00003 -0.00003 -0.00004 0.00002 0.00002 0.00000 0.00000 -0.00002 0.00004 -0.00007 0.00003 0.00004 0.00006 -0.00010 0.00001 0.00003 -0.00004 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00003 -0.00003 0.00005 -0.00003 0.00000 0.00002 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00002 -0.00002 0.00000 0.00003 0.00050 0.00016 -0.00007 0.00008 0.00001 0.00011 -0.00007 -0.00011 -0.00048 -0.00051 -0.00034 0.00002 -0.00024 0.00012 -0.00007 -0.00020 -0.00017 -0.00031 -0.00011 -0.00004 -0.00002 0.00006 0.00045 0.00029 0.00013 -0.00003 0.00016 0.00015 0.00018 0.00017 -0.00002 0.00002 -0.00004 -0.00001 0.00000 -0.00007 0.00003 -0.00005 0.00000 -0.00004 0.00013 0.00009 0.00001 0.00005 -0.00007 -0.00003 -0.00013 -0.00023 0.00002 -0.00008 -0.00008 -0.00004 -0.00007 -0.00003 -0.00002 -0.00005 0.00008 0.00005 0.00000 0.00003 -0.00003 0.00000 -0.00001 -0.00004 0.00007 0.00004 0.00000 0.00002 -0.00004 -0.00001 0.00003 0.00006 0.00000 0.00003 2.67095 1.87881 2.65889 1.87405 2.63117 1.87889 2.41161 2.63583 1.87725 2.66175 1.86522 2.69313 2.82079 2.69399 2.66028 2.76805 2.69495 2.69512 2.82490 2.65250 2.06755 2.67141 2.59630 2.07928 2.67411 2.07660 2.06519 2.65147 2.06894 2.66023 2.06770 2.68781 2.66511 2.07315 1.94099 1.90623 1.90513 1.90712 1.96340 2.15180 2.05361 2.07747 2.20327 1.97441 2.10439 2.06269 2.14799 2.07251 2.11144 2.11321 2.05824 2.12998 2.04542 2.10775 2.13786 2.03985 2.10512 2.23275 2.03344 2.01699 2.09275 2.09987 2.09037 2.10898 2.04936 2.11903 2.08212 2.12635 2.07471 2.10855 2.10608 2.06855 2.10658 2.09914 2.07742 2.09619 2.10166 2.08533 1.98920 2.18891 2.10507 2.08833 2.09813 2.09672 -0.11032 2.98034 -0.02680 3.08646 -0.00196 3.11869 3.13570 -0.00510 3.13155 -0.00777 -0.06321 3.13279 3.05154 -0.03565 2.65604 -0.51117 -0.45836 2.65761 0.04279 -3.10840 -3.12447 0.00753 0.02548 -3.08675 3.11937 0.00714 3.07652 -0.06497 -0.06780 3.07390 -3.14066 0.00099 0.00354 -3.13800 -3.14133 -0.01040 -0.00247 3.12845 -0.33911 2.68837 2.82813 -0.42758 -0.02056 3.12149 3.13097 -0.01016 0.02310 -3.09767 3.13693 0.01615 3.07682 0.05394 -0.06487 -3.08775 -3.13025 0.01090 -0.00956 3.13159 3.14041 -0.00198 -0.00124 3.13956 -0.00013 3.13711 -3.13118 0.00606 0.00067 3.14010 -3.14013 -0.00070 3.14092 0.00367 0.00174 -3.13550 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000010 0.001356 0.000322 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.071476e-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 R33 R34 1 1 2 2 3 3 4 5 5 6 6 7 7 7 8 9 9 9 10 11 11 12 13 13 14 15 16 17 17 18 18 19 20 21 8 29 12 30 14 31 10 19 32 20 33 8 10 11 12 13 17 18 15 16 22 14 15 23 16 24 25 19 26 21 27 20 21 28 1.4134 0.9942 1.407 0.9917 1.3923 0.9942 1.2762 1.3948 0.9934 1.4085 0.987 1.4252 1.4927 1.4256 1.4078 1.4648 1.4261 1.4262 1.4948 1.4036 1.0941 1.4136 1.3739 1.1003 1.4151 1.0989 1.0929 1.4031 1.0948 1.4077 1.0942 1.4223 1.4103 1.0971 -DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 12 14 19 20 8 8 10 1 1 7 13 13 17 4 4 7 7 7 16 2 2 8 9 9 15 3 3 12 10 10 13 11 11 14 9 9 19 9 9 21 5 5 17 6 6 19 18 18 20 1 2 3 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 29 30 31 32 33 10 11 11 7 12 12 17 18 18 7 15 15 16 22 22 8 14 14 15 23 23 12 16 16 13 24 24 14 25 25 19 26 26 21 27 27 17 20 20 19 21 21 20 28 28 111.2104 109.2224 109.1581 109.272 112.496 123.2912 117.6621 119.0291 126.2378 113.1252 120.5738 118.1811 123.0744 118.7444 120.9745 121.0749 117.9341 122.0381 117.1923 120.7672 122.4903 116.8754 120.614 127.9283 116.5064 115.5652 119.9062 120.3139 119.769 120.8372 117.421 121.4086 119.2982 121.8308 118.871 120.8127 120.6682 118.5191 120.6982 120.2717 119.0273 120.1033 120.4166 119.4802 113.9743 125.4152 120.6104 119.6538 120.2139 120.1318 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D71 D72 D73 29 29 30 30 31 31 32 32 33 33 10 10 11 11 8 8 11 11 8 8 10 10 1 1 7 7 17 17 18 18 13 13 18 18 13 13 17 17 4 4 7 7 7 7 22 22 2 2 8 8 9 9 23 23 3 3 12 12 9 9 26 26 9 9 27 27 5 5 17 17 6 6 19 1 1 2 2 3 3 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 8 8 12 12 14 14 19 19 20 20 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 21 21 21 21 20 20 20 20 21 21 21 7 12 8 14 12 16 17 20 19 21 1 12 1 12 4 15 4 15 16 22 16 22 2 14 2 14 15 23 15 23 19 26 19 26 21 27 21 27 13 24 13 24 14 25 14 25 3 16 3 16 10 24 10 24 11 25 11 25 5 20 5 20 20 28 20 28 6 21 6 21 18 28 18 -6.3494 170.7522 -1.5313 176.8366 -0.1133 178.6814 179.6662 -0.2859 179.4521 -0.4159 -3.6017 179.4945 174.8543 -2.0495 152.1838 -29.2764 -26.2522 152.2876 2.4583 -178.0962 -179.0177 0.4278 1.4343 -176.874 178.7191 0.4108 176.2626 -3.7311 -3.895 176.1113 -179.9455 0.0558 0.2051 -179.7936 -179.9851 -0.5917 -0.1434 179.2499 -19.4294 154.0343 162.0324 -24.5039 -1.1787 178.8455 179.3954 -0.5805 1.3309 -177.4705 179.7312 0.9299 176.2936 3.0929 -3.7127 -176.9134 -179.3489 0.6276 -0.5525 179.424 179.932 -0.1154 -0.0693 179.8833 -0.0067 179.7456 -179.4075 0.3448 0.0383 179.9133 -179.9142 -0.0392 179.9597 0.2071 0.0998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.15689999999984 AuxInfo=1/0/N:13,18,11,15,21,16,17,9,7,10,20,14,19,8,12,4,6,3,5,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:33OOOO1OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s1s7;;s4s7;s7;s2s8;s9;s3s12;s10s13;s11s14;s9;s9;s5s17;s6s19;s18s20;s11;s13;s15;s16;s17;s18;s21;s1;s2;s3;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.728641 0.000000 4.743116 2.741543 0.000000 4.177490 6.027710 6.337504 0.000000 7.437161 10.094877 12.066408 7.521906 0.000000 7.960367 10.403611 12.388947 8.474824 2.726186 0.000000 2.474480 3.735323 4.181596 2.360295 8.340744 8.938062 0.000000 1.370032 2.466665 3.694591 3.602203 8.382375 8.890709 1.405225 0.000000 4.663138 7.307379 8.869198 4.317115 3.652050 4.164890 4.995135 5.266603 0.000000 3.062286 5.025875 5.663072 1.215235 7.225939 7.959734 1.486030 2.561514 3.850210 0.000000 3.718680 4.171925 3.634220 2.838949 9.637677 10.202680 1.412532 2.418656 6.216693 2.471970 0.000000 2.319751 1.380888 2.423573 4.775221 9.682959 10.083787 2.445540 1.409067 6.620535 3.839758 2.793593 0.000000 3.935691 6.532159 7.811329 2.858455 4.836542 5.634534 3.747087 4.257893 1.470746 2.465673 4.908980 5.657715 0.000000 3.630074 2.369486 1.359355 5.014947 10.805785 11.200571 2.822868 2.437268 7.566448 4.305851 2.409916 1.411140 6.469063 0.000000 2.950622 5.362613 6.522200 2.364775 5.985574 6.508600 2.532269 3.046626 2.484440 1.487733 3.737865 4.417890 1.340945 5.188089 0.000000 4.179147 3.669860 2.367511 4.213759 10.785102 11.255444 2.450235 2.815628 7.393485 3.771984 1.388344 2.443384 6.155405 1.406623 4.915034 0.000000 5.483800 8.196923 9.925227 5.213136 2.361371 3.643810 6.054618 6.245999 1.410140 4.887324 7.314720 7.603651 2.475653 8.625202 3.654600 8.498978 0.000000 5.055094 7.493953 9.056391 5.106103 4.164633 3.703652 5.458609 5.640726 1.401046 4.490994 6.621230 6.884212 2.502235 7.816478 3.040864 7.703527 2.438511 0.000000 6.474583 9.127693 11.010381 6.557685 1.368511 2.353048 7.275925 7.352315 2.417318 6.172234 8.558799 8.658888 3.752383 9.745153 4.840428 9.700927 1.392798 2.796564 0.000000 6.757606 9.270515 11.153442 7.100776 2.446525 1.377438 7.596250 7.618956 2.792007 6.587462 8.850935 8.855150 4.262675 9.932960 5.143139 9.932098 2.438565 2.405432 1.422755 0.000000 6.135331 8.518867 10.248523 6.487884 3.708586 2.454571 6.804366 6.863213 2.437700 5.879990 7.988611 8.051080 3.790126 9.052262 4.414482 9.026248 2.831493 1.402218 2.446620 1.391289 0.000000 4.619136 5.268327 4.519476 2.538413 9.825140 10.446955 2.158576 3.405051 6.383008 2.629558 1.096613 3.890001 5.013122 3.407092 3.997642 2.154900 7.475171 6.828797 8.754017 9.078692 8.222048 0.000000 4.597391 7.154836 8.262361 2.614840 4.957130 6.163084 4.105826 4.798801 2.184000 2.688999 5.131257 6.199550 1.101191 6.905256 2.122605 6.450070 2.716330 3.386361 4.077319 4.832836 4.568883 5.067616 0.000000 2.639473 4.898083 6.226053 3.261138 6.254113 6.374384 2.700341 2.854877 2.772455 2.196806 3.910388 4.097281 2.138371 4.963059 1.091343 4.890879 4.042257 2.859610 5.024569 5.063766 4.152401 4.350634 3.111423 0.000000 5.267057 4.526808 2.581675 4.896045 11.771267 12.229831 3.443474 3.904779 8.335764 4.640619 2.168934 3.423794 7.065427 2.158104 5.854018 1.089272 9.460057 8.626167 10.678349 10.899092 9.960107 2.506291 7.293098 5.862246 0.000000 5.624388 8.348161 10.032780 5.087982 2.572607 4.500813 6.120089 6.357080 2.187673 4.922308 7.354485 7.725516 2.706086 8.723323 3.925508 8.560264 1.090388 3.434871 2.148155 3.423983 3.921757 7.477525 2.557086 4.518496 9.507442 0.000000 4.844448 7.064158 8.428228 4.865550 5.254983 4.599883 5.002244 5.237140 2.163618 4.172105 6.050655 6.398226 2.726910 7.223474 2.820207 7.074322 3.426313 1.090454 3.886977 3.390951 2.155109 6.256873 3.696312 2.403312 7.950547 4.338757 0.000000 6.693420 8.881862 10.570490 7.211163 4.603345 2.745541 7.362195 7.378117 3.421087 6.548034 8.482506 8.469674 4.663902 9.436220 5.104899 9.444352 3.918847 2.163548 3.437890 2.162108 1.087393 8.732650 5.502057 4.670627 10.348299 5.009114 2.479656 0.000000 0.995696 3.718872 5.603305 3.726182 6.513842 7.194347 2.601093 1.984141 3.773602 2.664737 3.987226 3.197599 3.058195 4.403771 2.276712 4.719939 4.526661 4.331146 5.570095 5.959053 5.433256 4.720810 3.705376 2.182511 5.800578 4.632056 4.272967 6.102518 0.000000 2.252708 0.997804 3.729454 6.075208 9.374509 9.708057 3.919367 2.525111 6.815850 5.011911 4.648263 1.958861 6.176449 3.214599 5.118815 4.395919 7.603265 7.022392 8.463028 8.623895 7.963057 5.728570 6.840219 4.628150 5.338791 7.758509 6.704710 8.356323 3.208024 0.000000 4.693146 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 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-333.4082 -85.9619 -85.4524 28.8842 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.15689999999984 AuxInfo=1/0/N:13,18,11,15,21,16,17,9,7,10,20,14,19,8,12,4,6,3,5,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:33OOOO1OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s1s7;;s4s7;s7;s2s8;s9;s3s12;s10s13;s11s14;s9;s9;s5s17;s6s19;s18s20;s11;s13;s15;s16;s17;s18;s21;s1;s2;s3;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.721167 0.000000 4.779761 2.744449 0.000000 4.274014 6.104756 6.461612 0.000000 8.252879 10.962576 12.709956 7.435121 0.000000 8.285246 10.815823 12.818990 8.540035 2.702127 0.000000 2.531839 3.764167 4.244891 2.411991 8.694717 9.198500 0.000000 1.413383 2.467670 3.718619 3.676626 9.008125 9.218698 1.425165 0.000000 4.773163 7.435076 9.048742 4.331687 3.733498 4.237335 5.098798 5.388509 0.000000 3.082790 5.035128 5.736642 1.276225 7.373207 8.108523 1.492684 2.567985 3.897043 0.000000 3.781836 4.209077 3.708364 2.894386 9.885376 10.482706 1.425612 2.439253 6.342944 2.515096 0.000000 2.354215 1.407010 2.428919 4.844290 10.380344 10.465908 2.460463 1.407761 6.756274 3.849048 2.803874 0.000000 3.985139 6.582154 7.924506 2.884722 4.903961 5.699093 3.806704 4.318677 1.464793 2.495537 4.993531 5.721670 0.000000 3.677622 2.403406 1.392324 5.096877 11.376984 11.588218 2.852603 2.450939 7.721030 4.344340 2.432416 1.413650 6.557578 0.000000 2.921396 5.353517 6.599326 2.415098 6.207778 6.682978 2.559922 3.044759 2.550943 1.494838 3.812410 4.427236 1.373911 5.240279 0.000000 4.237837 3.706655 2.435153 4.286130 11.152227 11.596811 2.474993 2.833271 7.542984 3.821396 1.403635 2.446903 6.251058 1.415089 4.992211 0.000000 6.012721 8.716750 10.325256 5.118495 2.424311 3.674542 6.275443 6.645444 1.426116 4.959862 7.468359 8.033843 2.480421 8.979187 3.790849 8.729668 0.000000 4.776711 7.296781 9.105205 5.277247 4.225850 3.763919 5.519653 5.546964 1.426195 4.578193 6.805569 6.800298 2.541611 7.860109 3.090592 7.864123 2.454399 0.000000 7.013640 9.701085 11.471732 6.499510 1.394800 2.373820 7.531416 7.780939 2.460166 6.273859 8.761704 9.136315 3.778525 10.154854 5.000182 9.987259 1.403095 2.831057 0.000000 6.997612 9.575878 11.495230 7.147460 2.444850 1.408521 7.802941 7.871865 2.833593 6.700081 9.082216 9.148750 4.297566 10.240198 5.278753 10.211253 2.440477 2.436236 1.422333 0.000000 5.989148 8.448756 10.388486 6.629451 3.734080 2.505044 6.916869 6.868291 2.462855 5.979974 8.206795 8.074289 3.822555 9.181822 4.495085 9.242523 2.830969 1.407729 2.460667 1.410322 0.000000 4.673644 5.302867 4.606514 2.567714 9.874833 10.666466 2.157539 3.419011 6.484537 2.670652 1.094098 3.897622 5.086971 3.432235 4.077333 2.176795 7.496735 7.092024 8.828285 9.264236 8.490499 0.000000 4.625576 7.151676 8.286187 2.526206 4.933525 6.217529 4.072701 4.798023 2.189733 2.632143 5.100262 6.192889 1.100312 6.900711 2.098347 6.433885 2.644423 3.495941 4.045721 4.865134 4.651926 5.016004 0.000000 2.574058 4.895496 6.337395 3.337240 6.583771 6.610058 2.764144 2.860064 2.855809 2.226004 4.037358 4.126587 2.160744 5.054509 1.098895 5.020794 4.252496 2.853070 5.269108 5.250156 4.222122 4.484892 3.096325 0.000000 5.328787 4.567537 2.656860 4.970054 12.068182 12.574231 3.471815 3.925941 8.492471 4.701384 2.186915 3.429929 7.170685 2.165692 5.947737 1.092856 9.648707 8.847347 10.927596 11.184712 10.229308 2.539752 7.278640 6.013305 0.000000 6.387419 9.077885 10.528104 4.882105 2.636782 4.526322 6.377753 6.897481 2.196653 4.979227 7.477634 8.302107 2.699035 9.158804 4.070982 8.792831 1.094841 3.454952 2.152729 3.425713 3.925659 7.393459 2.393250 4.759353 9.661376 0.000000 4.126755 6.471790 8.278971 5.166167 5.319930 4.658727 4.972753 4.865757 2.191939 4.270868 6.242482 6.023760 2.791502 7.088391 2.818211 7.185657 3.451694 1.094184 3.925159 3.422468 2.161884 6.635708 3.871985 2.213405 8.174557 4.370731 0.000000 6.337248 8.604529 10.624567 7.429078 4.620415 2.784404 7.450775 7.262609 3.457267 6.667446 8.731398 8.358946 4.714878 9.495526 5.179173 9.665219 3.928016 2.177064 3.454340 2.178520 1.097069 9.090410 5.626228 4.699610 10.655415 5.022662 2.490755 0.000000 0.994206 3.706495 5.628411 3.794868 7.297180 7.478199 2.627498 2.000719 3.866262 2.658080 4.021178 3.211543 3.091840 4.429708 2.212899 4.752559 5.054660 4.018290 6.085576 6.165559 5.258353 4.746027 3.732995 2.071459 5.837408 5.407027 3.531823 5.731635 0.000000 2.207225 0.991690 3.727238 6.122787 10.316321 10.083946 3.919112 2.502478 6.898975 4.982228 4.659188 1.970254 6.182612 3.233236 5.052984 4.412246 8.153879 6.691803 9.061417 8.885940 7.772274 5.733403 6.817207 4.544611 5.360953 8.570149 5.897580 7.904774 3.168748 0.000000 4.657009 2.207646 0.994248 6.985833 12.808823 12.775730 4.661655 3.843090 9.175738 6.139442 4.390645 2.440278 8.149297 1.958493 6.833887 3.253801 10.469792 9.127374 11.551096 11.491921 10.350736 5.372878 8.591266 6.472444 3.621293 10.738270 8.270226 10.518414 5.586264 3.186552 0.000000 8.888384 11.571770 13.414823 8.329233 0.993378 2.165504 9.476406 9.713549 4.421148 8.195680 10.696581 11.061771 5.704102 12.102888 6.955530 11.936165 3.242932 4.647172 1.961348 2.459795 3.864256 10.723345 5.837040 7.220616 12.869849 3.601542 5.720841 4.573121 7.959776 10.885466 13.471095 0.000000 8.463734 10.878263 12.945858 9.065987 3.687955 0.987026 9.516798 9.436671 4.758419 8.527135 10.809853 10.616677 6.216153 11.766287 7.059545 11.855995 4.432543 4.005231 3.237256 2.005498 2.614271 11.056054 6.854205 6.836108 12.842947 5.365988 4.734039 2.479451 7.732364 10.128253 12.852458 3.123981 0.000000 0.8492906 0.1036876 0.0951085 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= 225 225 225 225 225 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 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= 11325 NPrTT= 59130 LenC2= 9073 LenP2D= 29113. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 3.53D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 223 223 223 223 223 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1028.48475815399 -1028.47970293202 0.005055221973 -1028.73061888490 -0.250915952881 -1028.79849196527 -0.067873080374 -1028.83988276120 -0.041390795929 -1028.84375965307 -0.003876891869 -1028.84427770991 -0.000518056837 -1028.84435949885 -0.000081788936 -1028.84437499229 -0.000015493448 -1028.84441272908 -0.000037736789 -1028.84441254995 0.000000179134 -1028.84441296292 -0.000000412972 -1028.84441301150 -0.000000048580 -1028.84441303295 -0.000000021447 -1028.84441303378 -0.000000000832 -1028.84441303387 -0.000000000091 -1028.84441303392 -0.000000000046 -1028.84441303 17 1.025070533395e+03 -5.440401819482e+03 1.870085539551e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.93128749e+00 1.62727609e+00 -1.42472198e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.024909799 -0.004107927 -0.022254457 -0.004859570 0.001222877 -0.022835064 0.023960976 0.010335365 -0.023250914 -0.005369105 -0.052582392 0.064743375 -0.024875415 -0.005752222 -0.012053833 -0.021149930 0.009894877 -0.008748117 0.000074522 -0.001560020 0.008365704 0.017570106 0.006496039 0.005569601 0.010027139 -0.011209005 0.006526248 0.004518635 0.044506042 -0.055309504 0.000519498 -0.004485582 0.012013523 0.003403258 -0.002128432 0.019872007 -0.029145063 -0.007795941 -0.001016291 -0.014231453 -0.004378017 0.007719905 0.024146801 0.007383222 -0.001244025 0.003447299 -0.000519828 0.002800054 -0.000556215 0.001560093 0.003454872 0.003948401 0.013755990 -0.000154929 0.008499938 0.004837517 0.003834072 0.006186847 -0.013213138 0.001438472 0.005838275 0.001973105 0.002311099 -0.001442724 0.000265029 -0.001797753 0.005759326 -0.000641775 -0.002107796 -0.003031789 0.003830547 -0.003887499 0.002296765 0.000825570 0.000715328 -0.000202270 -0.002263865 -0.000112344 0.001933481 0.000924768 0.002011996 -0.001805205 0.006277333 0.000069880 0.002377960 0.002321510 -0.000607662 0.004726007 0.001819783 0.002803961 -0.001408487 -0.002295318 0.009990550 0.005734386 -0.002732337 0.002320109 -0.001982593 -0.002563869 -0.001180567 0.064743375 0.014375573 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1028.86134717922 -1028.86136523828 -0.000018059060 -1028.86136413174 0.000001106538 -1028.86136537919 -0.000001247446 -1028.86136540914 -0.000000029955 -1028.86136541554 -0.000000006395 -1028.86136541566 -0.000000000122 -1028.86136541566 0.000000000001 -1028.86136541563 0.000000000025 -1028.86136542 9 1.024130085487e+03 -5.398183496720e+03 1.849420056151e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V -18.832151 -18.814014 -18.807220 -18.804620 -18.798781 -18.743236 -9.996712 -9.987639 -9.986289 -9.985160 -9.978833 -9.973633 -9.939020 -9.938715 -9.935527 -9.930152 -9.926212 -9.921512 -9.919953 -9.912308 -9.908948 -1.012225 -1.001104 -0.983724 -0.980430 -0.966367 -0.935890 -0.804865 -0.786388 -0.743940 -0.705693 -0.700644 -0.686301 -0.682882 -0.624503 -0.599660 -0.588015 -0.581525 -0.552340 -0.531135 -0.526081 -0.505692 -0.495013 -0.488348 -0.466311 -0.458764 -0.448111 -0.429893 -0.418218 -0.416760 -0.401869 -0.400124 -0.382595 -0.379270 -0.370073 -0.367299 -0.359908 -0.345637 -0.343038 -0.339793 -0.335895 -0.335262 -0.331265 -0.323068 -0.320101 -0.316185 -0.311352 -0.310853 -0.277289 -0.266324 -0.229723 -0.208590 -0.204396 -0.200147 -0.192822 -0.114980 -0.059170 -0.055410 -0.031280 -0.010752 -0.008371 0.004524 0.025277 0.049217 0.058043 0.073721 0.088455 0.091107 0.094544 0.097580 0.111204 0.117879 0.127163 0.139412 0.146094 0.148889 0.157820 0.164207 0.177499 0.179148 0.191756 0.194903 0.210782 0.215484 0.221764 0.238731 0.243640 0.249067 0.252815 0.258196 0.266700 0.276920 0.288920 0.298774 0.303066 0.309906 0.314839 0.316623 0.320728 0.330683 0.335464 0.340110 0.348873 0.355587 0.360877 0.367142 0.368338 0.371276 0.375957 0.384817 0.389750 0.393078 0.393609 0.397829 0.404090 0.411411 0.418775 0.432050 0.434978 0.443121 0.451348 0.459560 0.469898 0.480732 0.491892 0.498722 0.512222 0.517564 0.523594 0.527252 0.533610 0.549173 0.559484 0.571239 0.584040 0.605726 0.617370 0.622036 0.633290 0.653698 0.656544 0.666767 0.680201 0.690139 0.704261 0.719091 0.729913 0.740361 0.748539 0.756472 0.770953 0.783388 0.806635 0.825956 0.830856 0.841040 0.854345 0.858417 0.877922 0.881052 0.891785 0.922318 0.928865 0.953523 0.958810 0.968790 0.986468 0.994208 1.008170 1.016293 1.032034 1.058905 1.074456 1.084419 1.096550 1.106887 1.109021 1.116403 1.136921 1.150084 1.203312 1.207836 1.281280 1.328548 1.385679 1.409862 1.468738 1.651797 1.675246 1.686930 1.728272 1.742284 1.751866 22.220099 22.347349 22.472059 22.517266 22.544715 22.562540 22.568330 22.592766 22.631194 22.678599 22.682957 22.694073 22.736363 22.765017 22.774094 41.477554 41.494407 41.510189 41.510902 41.520963 41.551816 29.117194 29.116925 29.117409 29.116852 29.116822 29.117473 15.955815 15.955234 15.955685 15.955031 15.955651 15.953768 15.954890 15.954580 15.954054 15.954680 15.953594 15.952903 15.953104 15.954788 15.954508 2.517545 2.451254 2.586209 2.665577 2.726871 2.596439 1.568439 1.651298 1.655320 1.719753 1.790519 1.820768 1.792817 1.705492 1.673656 1.599262 1.688200 1.759741 1.639374 1.655384 1.760340 1.546756 1.724362 1.864692 1.403010 1.610086 1.549321 1.458699 1.287895 1.309013 1.302195 1.595904 1.678161 1.696152 1.660815 2.080512 1.818214 1.764051 1.830868 1.972459 1.894722 1.955381 1.644165 1.945837 1.964320 2.037188 1.986603 1.602948 1.532523 1.530079 1.843912 1.795675 2.098705 2.034601 1.697539 1.769536 1.508656 1.678332 1.817171 1.574453 1.901934 1.892800 1.724789 1.702885 1.491924 1.724449 1.660590 1.876007 1.581670 1.716383 1.760490 1.879508 1.594502 1.638249 1.888398 2.031619 1.639110 2.298214 2.123769 1.413257 2.253004 1.543442 1.256464 1.405480 1.275859 1.409593 1.407437 1.518679 1.416825 1.828030 1.341643 1.633797 1.331545 1.500891 1.476800 1.471764 1.701196 1.585196 1.502758 2.088209 1.981930 2.085107 1.836255 1.951419 2.060994 1.699076 1.715355 1.986737 2.145558 1.914022 1.748758 1.596998 2.211979 1.823443 2.019979 1.741023 2.222165 2.039628 2.131997 1.859209 2.326161 2.004082 1.612150 1.859445 1.995062 2.364797 2.096208 2.702118 2.017950 2.277936 2.229760 2.539696 2.144393 2.762292 3.032180 2.453145 3.027024 2.569128 2.549723 2.524601 2.391885 2.445672 2.732807 2.446485 2.373653 2.542315 2.625869 2.557237 2.407847 2.359993 2.563802 2.485370 2.712323 2.716908 2.935386 2.887461 3.066059 2.755031 2.713153 2.879825 2.842961 2.943267 2.915484 2.673268 2.730602 2.812051 2.875888 2.937564 2.935486 2.902764 2.853927 2.929175 2.751999 2.874546 2.881172 2.842744 2.878628 3.008039 2.871238 2.597611 2.752829 2.731264 2.863609 2.830954 2.828520 2.949892 5.124205 5.033902 4.938076 5.097053 5.095477 5.094777 57.410873 57.406617 57.407981 57.412505 57.406207 57.407286 57.406474 57.399829 57.397054 57.394040 57.396179 57.397237 57.397086 57.382470 57.383701 105.845963 105.846416 105.845022 105.844497 105.844947 105.844742 1.024130085487D+03 PT2843.400S Thu Mar 8 23:03:45 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.454453 -0.470629 -0.412807 -0.184317 -0.423867 -0.461166 0.253898 0.044273 0.472193 0.033121 -0.365645 -0.003232 -0.265695 0.176267 -0.439158 -0.365848 -0.499183 -0.402045 0.166940 0.151214 -0.364657 0.269117 0.269852 0.313380 0.259187 0.272454 0.251232 0.231741 0.400169 0.398033 0.386343 0.385572 0.377714 0.00000 -18.74324 -9.99671 -9.98764 -9.98629 -9.98516 -9.97883 -9.97363 -9.93902 -9.93872 -9.93553 -9.93015 -9.92621 -9.92151 -9.91995 -9.91231 -9.90895 -1.01223 -1.00110 -0.98372 -0.98043 -0.96637 -0.93589 -0.80487 -0.78639 -0.74394 -0.70569 -0.70064 -0.68630 -0.68288 -0.62450 -0.59966 -0.58801 -0.58153 -0.55234 -0.53114 -0.52608 -0.50569 -0.49501 -0.48835 -0.46631 -0.45876 -0.44811 -0.42989 -0.41822 -0.41676 -0.40187 -0.40012 -0.38259 -0.37927 -0.37007 -0.36730 -0.35991 -0.34564 -0.34304 -0.33979 -0.33590 -0.33526 -0.33127 -0.32307 -0.32010 -0.31618 -0.31135 -0.31085 -0.27729 -0.26632 -0.22972 -0.20859 -0.20440 -0.20015 -0.19282 -0.11498 -0.05917 -0.05541 -0.03128 -0.01075 -0.00837 0.00452 0.02528 0.04922 0.05804 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6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 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 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13225 0.85952 0.93987 0.90367 1.04434 1.26850 1.15217 0.27537 0.48572 0.40741 1.13225 0.85954 0.94004 0.90329 1.16227 1.27901 1.02498 0.39626 0.50282 0.28131 1.13230 0.85944 0.94928 0.89943 1.09178 1.24723 1.11687 0.34678 0.46373 0.31399 1.13255 0.85916 0.97523 0.87124 1.33550 1.01683 1.00845 0.45501 0.27950 0.29882 1.13230 0.85945 0.94843 0.90011 0.99317 1.17598 1.28818 0.21674 0.41375 0.50065 1.13225 0.85954 0.94080 0.89959 1.09357 1.09527 1.27761 0.36255 0.31602 0.49495 1.17426 0.81391 0.74183 0.46194 0.91136 0.84584 0.87808 -0.06206 0.15847 -0.21687 1.17437 0.81385 0.75973 0.37585 0.83973 0.86169 0.84785 0.07003 0.19691 0.04067 1.17435 0.81396 0.75445 0.42332 0.90535 0.89952 0.80553 -0.14590 -0.33178 0.15892 1.17456 0.81378 0.78103 0.38137 0.92801 0.78783 0.77046 0.08443 0.08919 0.15172 1.17438 0.81403 0.75265 0.55736 0.89978 0.78732 0.92045 0.06571 0.20800 0.19030 1.17427 0.81397 0.75686 0.32592 0.93644 0.86743 0.78170 0.09275 0.20137 0.03482 1.17446 0.81388 0.76258 0.57057 0.91978 0.93169 0.72938 0.00196 0.18683 0.17993 1.17441 0.81395 0.77316 0.32305 0.77830 0.83148 0.93342 0.02904 0.15093 0.01712 1.17435 0.81394 0.74196 0.57452 0.91098 0.90174 0.81303 0.03617 0.17190 0.29169 1.17431 0.81412 0.74579 0.54598 0.93528 0.81649 0.88650 0.11762 0.20742 0.10734 1.17433 0.81401 0.74883 0.57074 0.89982 0.93046 0.79789 0.12874 0.19490 0.23751 1.17435 0.81404 0.74873 0.56412 0.92178 0.90598 0.78923 0.14964 0.10896 0.22135 1.17438 0.81395 0.76868 0.33082 0.84704 0.86085 0.84628 -0.00148 0.02288 0.17317 1.17439 0.81400 0.76818 0.32570 0.78633 0.91865 0.84064 0.00984 0.03065 0.18971 1.17432 0.81411 0.74438 0.53400 0.90166 0.91425 0.82013 0.02503 0.15554 0.25650 0.51013 0.21502 0.50921 0.21576 0.51417 0.19587 0.51031 0.23256 0.50943 0.22430 0.51635 0.24996 0.51221 0.26052 0.46741 0.13579 0.46720 0.13362 0.47180 0.14066 0.47210 0.14026 0.47714 0.14341 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.468831 -0.481772 -0.420835 -0.232289 -0.428766 -0.472163 0.293228 0.019319 0.542291 0.037597 -0.369991 0.014468 -0.271062 0.175124 -0.430261 -0.350848 -0.497233 -0.398180 0.163413 0.141923 -0.339931 0.274850 0.275028 0.289961 0.257128 0.266272 0.233692 0.227265 0.396798 0.399180 0.387532 0.387642 0.379452 0.00000 -1.95922906e+00 1.92323408e+00 -1.65500130e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9799 4.8884 -4.2066 8.1480 -111.1800 -118.2860 -121.9119 -15.9496 4.4938 -2.5521 5.9460 -1.1600 -4.7859 -15.9496 4.4938 -2.5521 -219.8048 21.7465 -39.3380 -45.6784 101.9402 -78.2017 20.4987 11.8140 -34.0866 16.0934 -11033.6556 -745.1659 -881.5060 -673.0706 4.9377 -181.9302 237.2909 -228.0252 251.7325 -1890.9931 -1950.8185 -290.4789 -140.1505 -35.9179 -33.2402 0 -1028.8613654 4.076E-9 1.844E-5 4.4206964,-0.8624647,-3.5582317,-11.8581113,3.3410031,-1.8974403 C01 [X(C15H12O6)] -1.9592291 1.9232341 -1.6550013 @ 0.000011967 -0.000012746 -0.000029210 0.000023053 0.000011048 -0.000004485 0.000030064 -0.000003588 0.000014895 0.000011624 0.000072042 -0.000053524 0.000001212 -0.000024693 0.000008297 -0.000012528 -0.000011828 -0.000017513 0.000017912 -0.000003048 -0.000008679 -0.000002013 0.000014182 0.000039801 -0.000010695 -0.000011458 0.000009762 -0.000008105 -0.000082113 0.000061095 -0.000017089 0.000011278 -0.000014106 -0.000009482 -0.000017683 0.000007945 0.000005000 0.000008624 -0.000001122 -0.000032378 -0.000020862 0.000008164 -0.000018238 0.000019815 -0.000005693 0.000014394 0.000009690 -0.000001011 0.000006622 -0.000002499 0.000003445 0.000008218 -0.000000914 -0.000009459 0.000010499 0.000024657 0.000003816 0.000030565 -0.000000997 0.000011119 -0.000012022 0.000005797 -0.000013094 0.000003315 0.000001373 0.000004441 0.000001771 0.000002221 -0.000001020 0.000001872 -0.000003399 0.000001232 -0.000003881 0.000000102 0.000000227 -0.000001438 0.000005347 0.000003025 -0.000001942 -0.000000364 0.000002319 0.000003099 -0.000006267 0.000000056 -0.000017955 -0.000005792 0.000005664 -0.000015431 -0.000006588 -0.000006552 -0.000003473 0.000005548 -0.000022411 -0.000015521 0.000013578 -0.000002978 0.000001002 0.000009535 0.000005554 276.15689999999984 AuxInfo=1/0/N:13,18,11,15,21,16,17,9,7,10,20,14,19,8,12,4,6,3,5,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:33OOOO1OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s1s7;;s4s7;s7;s2s8;s9;s3s12;s10s13;s11s14;s9;s9;s5s17;s6s19;s18s20;s11;s13;s15;s16;s17;s18;s21;s1;s2;s3;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000261164 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H12O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 276.15689999999984 0 1 AuxInfo=1/0/N:13,18,11,15,21,16,17,9,7,10,20,14,19,8,12,4,6,3,5,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:33OOOO1OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s1s7;;s4s7;s7;s2s8;s9;s3s12;s10s13;s11s14;s9;s9;s5s17;s6s19;s18s20;s11;s13;s15;s16;s17;s18;s21;s1;s2;s3;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27436.inp" -scrdir="/scratch/" chk=000261164-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 000261164 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 16 16 16 16 12 12 12 12 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 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 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 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| 0.000122 0.000040 0.031559 0.010320 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.805506e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1495.7720172001 234 552 234 75 75 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.15689999999984 AuxInfo=1/0/N:13,18,11,15,21,16,17,9,7,10,20,14,19,8,12,4,6,3,5,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:33OOOO1OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s1s7;;s4s7;s7;s2s8;s9;s3s12;s10s13;s11s14;s9;s9;s5s17;s6s19;s18s20;s11;s13;s15;s16;s17;s18;s21;s1;s2;s3;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.721167 0.000000 4.779761 2.744448 0.000000 4.274014 6.104756 6.461612 0.000000 8.252879 10.962575 12.709956 7.435121 0.000000 8.285245 10.815822 12.818989 8.540035 2.702127 0.000000 2.531839 3.764166 4.244891 2.411990 8.694716 9.198499 0.000000 1.413383 2.467670 3.718619 3.676626 9.008124 9.218698 1.425164 0.000000 4.773162 7.435076 9.048742 4.331688 3.733498 4.237334 5.098797 5.388509 0.000000 3.082791 5.035128 5.736642 1.276225 7.373207 8.108523 1.492684 2.567985 3.897043 0.000000 3.781836 4.209077 3.708364 2.894385 9.885375 10.482706 1.425612 2.439252 6.342943 2.515096 0.000000 2.354215 1.407009 2.428918 4.844290 10.380343 10.465907 2.460462 1.407761 6.756274 3.849048 2.803874 0.000000 3.985139 6.582154 7.924506 2.884723 4.903960 5.699092 3.806704 4.318676 1.464792 2.495538 4.993531 5.721670 0.000000 3.677623 2.403406 1.392323 5.096878 11.376984 11.588218 2.852604 2.450940 7.721030 4.344340 2.432416 1.413650 6.557579 0.000000 2.921396 5.353517 6.599326 2.415098 6.207777 6.682977 2.559922 3.044759 2.550943 1.494838 3.812410 4.427236 1.373911 5.240280 0.000000 4.237837 3.706655 2.435153 4.286130 11.152227 11.596811 2.474994 2.833271 7.542984 3.821396 1.403635 2.446903 6.251058 1.415089 4.992211 0.000000 6.012720 8.716750 10.325256 5.118495 2.424311 3.674542 6.275443 6.645444 1.426116 4.959862 7.468358 8.033843 2.480421 8.979187 3.790848 8.729668 0.000000 4.776710 7.296780 9.105205 5.277248 4.225850 3.763918 5.519652 5.546964 1.426195 4.578193 6.805569 6.800298 2.541610 7.860110 3.090592 7.864123 2.454399 0.000000 7.013640 9.701085 11.471732 6.499511 1.394799 2.373819 7.531416 7.780939 2.460166 6.273859 8.761703 9.136316 3.778525 10.154855 5.000182 9.987259 1.403096 2.831057 0.000000 6.997611 9.575878 11.495230 7.147460 2.444850 1.408521 7.802941 7.871865 2.833593 6.700081 9.082215 9.148750 4.297565 10.240198 5.278753 10.211253 2.440477 2.436236 1.422332 0.000000 5.989148 8.448756 10.388486 6.629451 3.734080 2.505043 6.916868 6.868291 2.462855 5.979975 8.206795 8.074289 3.822554 9.181823 4.495085 9.242523 2.830970 1.407729 2.460667 1.410321 0.000000 4.673644 5.302866 4.606514 2.567714 9.874832 10.666465 2.157539 3.419011 6.484537 2.670652 1.094098 3.897621 5.086971 3.432235 4.077333 2.176795 7.496735 7.092024 8.828285 9.264236 8.490499 0.000000 4.625575 7.151675 8.286186 2.526207 4.933525 6.217529 4.072700 4.798022 2.189732 2.632142 5.100261 6.192889 1.100312 6.900711 2.098346 6.433885 2.644423 3.495940 4.045721 4.865134 4.651926 5.016004 0.000000 2.574058 4.895496 6.337395 3.337241 6.583771 6.610057 2.764144 2.860065 2.855809 2.226005 4.037358 4.126588 2.160744 5.054510 1.098896 5.020795 4.252496 2.853069 5.269108 5.250155 4.222122 4.484892 3.096325 0.000000 5.328787 4.567537 2.656860 4.970053 12.068181 12.574231 3.471815 3.925941 8.492471 4.701384 2.186915 3.429929 7.170685 2.165692 5.947737 1.092856 9.648706 8.847347 10.927596 11.184712 10.229308 2.539752 7.278639 6.013306 0.000000 6.387419 9.077885 10.528105 4.882106 2.636782 4.526321 6.377753 6.897482 2.196654 4.979228 7.477634 8.302107 2.699036 9.158805 4.070982 8.792832 1.094841 3.454952 2.152730 3.425713 3.925660 7.393460 2.393251 4.759353 9.661376 0.000000 4.126755 6.471789 8.278970 5.166167 5.319930 4.658727 4.972753 4.865757 2.191939 4.270869 6.242482 6.023760 2.791502 7.088392 2.818212 7.185657 3.451695 1.094185 3.925159 3.422468 2.161885 6.635708 3.871984 2.213404 8.174557 4.370732 0.000000 6.337247 8.604529 10.624567 7.429078 4.620415 2.784403 7.450774 7.262609 3.457267 6.667446 8.731398 8.358946 4.714878 9.495526 5.179173 9.665219 3.928016 2.177064 3.454340 2.178519 1.097068 9.090409 5.626227 4.699609 10.655415 5.022662 2.490755 0.000000 0.994206 3.706495 5.628410 3.794869 7.297180 7.478199 2.627498 2.000720 3.866262 2.658080 4.021178 3.211543 3.091839 4.429709 2.212900 4.752559 5.054660 4.018290 6.085576 6.165558 5.258353 4.746027 3.732994 2.071460 5.837408 5.407027 3.531824 5.731635 0.000000 2.207225 0.991690 3.727238 6.122787 10.316320 10.083945 3.919112 2.502478 6.898974 4.982227 4.659188 1.970254 6.182611 3.233236 5.052984 4.412246 8.153878 6.691802 9.061417 8.885939 7.772274 5.733402 6.817206 4.544610 5.360953 8.570149 5.897580 7.904774 3.168748 0.000000 4.657010 2.207646 0.994248 6.985834 12.808823 12.775730 4.661656 3.843090 9.175738 6.139443 4.390645 2.440278 8.149297 1.958493 6.833888 3.253801 10.469792 9.127375 11.551097 11.491921 10.350737 5.372878 8.591266 6.472445 3.621294 10.738271 8.270227 10.518414 5.586264 3.186552 0.000000 8.888383 11.571769 13.414822 8.329233 0.993379 2.165505 9.476405 9.713549 4.421148 8.195680 10.696580 11.061771 5.704102 12.102889 6.955530 11.936165 3.242932 4.647172 1.961347 2.459795 3.864256 10.723345 5.837040 7.220615 12.869849 3.601541 5.720841 4.573120 7.959776 10.885465 13.471095 0.000000 8.463733 10.878262 12.945857 9.065987 3.687955 0.987026 9.516797 9.436671 4.758418 8.527135 10.809852 10.616677 6.216153 11.766287 7.059544 11.855995 4.432543 4.005230 3.237255 2.005498 2.614270 11.056053 6.854205 6.836107 12.842947 5.365988 4.734039 2.479451 7.732363 10.128252 12.852458 3.123981 0.000000 C15H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.15689999999984 AuxInfo=1/0/N:13,18,11,15,21,16,17,9,7,10,20,14,19,8,12,4,6,3,5,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:33OOOO1OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s1s7;;s4s7;s7;s2s8;s9;s3s12;s10s13;s11s14;s9;s9;s5s17;s6s19;s18s20;s11;s13;s15;s16;s17;s18;s21;s1;s2;s3;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8492906 0.1036876 0.0951085 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= 11325 NPrTT= 59130 LenC2= 9073 LenP2D= 29113. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 3.53D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 223 223 223 223 223 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1028.51498844508 -1028.07086640962 0.444122035455 -1028.30102182403 -0.230155414405 -1028.60618461377 -0.305162789745 -1028.83558011957 -0.229395505796 -1028.85530118650 -0.019721066934 -1028.86000469712 -0.004703510614 -1028.86121880824 -0.001214111118 -1028.86135120668 -0.000132398440 -1028.86137655819 -0.000025351515 -1028.86137842487 -0.000001866676 -1028.86139954007 -0.000021115199 -1028.86139946260 0.000000077473 -1028.86139973528 -0.000000272685 -1028.86139986613 -0.000000130848 -1028.86139989985 -0.000000033719 -1028.86139990264 -0.000000002795 -1028.86139990278 -0.000000000141 -1028.86139990278 0.000000000006 -1028.86139990279 -0.000000000014 -1028.86139990 20 1.024129902721e+03 -5.398183084127e+03 1.849419764303e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676156. IVT= 186076 IEndB= 186076 NGot= 939524096 MDV= 561336761 LenX= 561336761 LenY= 561281564 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384500090. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 1.47D+03 1.94D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 2.33D+02 2.51D+00. 99 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 9.17D-01 7.10D-02. 99 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 1.20D-03 2.53D-03. 89 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 2.08D-07 3.60D-05. 20 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 1.33D-11 4.44D-07. 3 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 3.74D-15 6.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 508 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 415.965 10.503 187.613 -13.165 7.406 94.642 772.520 13.528 441.213 -44.872 24.252 164.681 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2329.700S Thu Mar 8 23:13:31 2018 -18.83216 -18.81402 -18.80722 -18.80462 -18.79878 -18.74324 -9.99672 -9.98764 -9.98629 -9.98516 -9.97884 -9.97364 -9.93903 -9.93872 -9.93553 -9.93016 -9.92621 -9.92151 -9.91996 -9.91231 -9.90895 -1.01223 -1.00110 -0.98373 -0.98043 -0.96637 -0.93589 -0.80486 -0.78639 -0.74394 -0.70570 -0.70065 -0.68630 -0.68288 -0.62451 -0.59966 -0.58802 -0.58153 -0.55234 -0.53114 -0.52608 -0.50569 -0.49502 -0.48835 -0.46631 -0.45877 -0.44812 -0.42989 -0.41822 -0.41677 -0.40188 -0.40013 -0.38260 -0.37927 -0.37007 -0.36730 -0.35991 -0.34564 -0.34304 -0.33980 -0.33590 -0.33526 -0.33127 -0.32307 -0.32010 -0.31619 -0.31135 -0.31085 -0.27729 -0.26633 -0.22972 -0.20859 -0.20440 -0.20015 -0.19282 -0.11498 -0.05917 -0.05541 -0.03128 -0.01075 -0.00838 0.00452 0.02528 0.04921 0.05805 0.07372 0.08845 0.09111 0.09453 0.09758 0.11120 0.11788 0.12716 0.13941 0.14609 0.14890 0.15782 0.16420 0.17750 0.17914 0.19174 0.19490 0.21078 0.21548 0.22175 0.23873 0.24364 0.24903 0.25278 0.25817 0.26668 0.27688 0.28894 0.29873 0.30307 0.30990 0.31486 0.31664 0.32073 0.33068 0.33548 0.34012 0.34887 0.35559 0.36088 0.36713 0.36831 0.37126 0.37594 0.38482 0.38975 0.39310 0.39365 0.39781 0.40405 0.41140 0.41875 0.43205 0.43498 0.44312 0.45135 0.45956 0.46987 0.48074 0.49187 0.49870 0.51222 0.51756 0.52360 0.52727 0.53359 0.54919 0.55950 0.57127 0.58404 0.60573 0.61734 0.62203 0.63329 0.65370 0.65654 0.66677 0.68023 0.69014 0.70425 0.71907 0.72992 0.74035 0.74854 0.75646 0.77093 0.78340 0.80664 0.82596 0.83089 0.84104 0.85435 0.85841 0.87791 0.88107 0.89178 0.92231 0.92887 0.95351 0.95881 0.96878 0.98642 0.99419 1.00816 1.01629 1.03202 1.05890 1.07447 1.08440 1.09657 1.10688 1.10897 1.11642 1.13694 1.15008 1.20331 1.20785 1.28128 1.32852 1.38570 1.40987 1.46874 1.65179 1.67527 1.68693 1.72828 1.74230 1.75186 22.22009 22.34734 22.47205 22.51726 22.54471 22.56254 22.56833 22.59276 22.63119 22.67860 22.68295 22.69407 22.73636 22.76501 22.77409 41.47755 41.49441 41.51019 41.51090 41.52096 41.55181 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.468841 -0.481759 -0.420836 -0.232296 -0.428744 -0.472144 0.293189 0.019498 0.542112 0.037680 -0.370089 0.014378 -0.271110 0.175194 -0.430299 -0.350902 -0.497211 -0.398066 0.163375 0.141882 -0.339786 0.274879 0.275018 0.289949 0.257160 0.266244 0.233693 0.227234 0.396797 0.399175 0.387523 0.387643 0.379460 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 21 O O O O O O C C C C C C C C C C C C C C C -0.072043 -0.082585 -0.033313 -0.232296 -0.041101 -0.092685 0.293189 0.019498 0.542112 0.037680 -0.095210 0.014378 0.003908 0.175194 -0.140350 -0.093743 -0.230967 -0.164373 0.163375 0.141882 -0.112552 0.00000 -1.99616884e+00 -2.47745317e+00 -3.92407088e-01 4.15964731e+02 1.05026929e+01 1.87612547e+02 -1.31647716e+01 7.40599634e+00 9.46418717e+01 -3.1615 -2.5589 -0.0010 -0.0003 0.0002 5.3445 18.5062 32.5560 35.1162 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 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|A|A|A 18.1947 32.5505 35.1079 71.0122 97.6883 104.4790 156.0594 171.6636 182.8194 222.2068 236.2603 256.9058 267.4958 275.2149 281.8074 306.1258 308.6584 315.2115 361.5372 363.4728 420.2465 430.1638 441.3207 447.0645 461.1685 480.1539 494.4827 503.8984 528.1952 546.8773 560.8366 573.3186 585.8124 603.5842 624.7171 684.1151 708.5069 723.8603 728.6524 755.3579 764.1123 791.0910 817.6673 829.4345 875.3946 903.3183 911.8142 919.7822 941.2909 953.2310 990.5668 1013.3986 1046.3766 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