Gaussian 09 GINC-KIMIK2025 CBGUSER 000191442 EM64L-G09RevD.01 20-Oct-2017 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 312.2138999999998 0 1 AuxInfo=1/0/N:14,15,21,22,18,19,12,13,11,20,17,10,16,8,9,5,6,7,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1,20.1/rA:32SOO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s1;;;;s1;s6s7;s1;;s10;s10;s11s12;s11s13;s2s5s11;s2;s17;s17;s9;s18s20;s19s20;s12;s13;s14;s15;s18;s19;s21;s22;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13455.inp" -scrdir="/scratch/" chk=000191442.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 000191442 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 32 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 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 12.0000000 12.0000000 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 0 0 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 R33 1 1 1 1 2 2 5 6 7 8 8 9 10 10 11 11 11 12 12 13 13 14 15 17 17 18 18 19 19 20 20 21 22 3 4 8 10 16 17 16 9 9 31 32 20 12 13 14 15 16 14 23 15 24 25 26 18 19 21 27 22 28 21 22 29 30 1.4448 1.4451 1.716 1.7431 1.4041 1.3882 1.2002 1.2204 1.2207 1.0183 1.0183 1.4735 1.3967 1.396 1.4039 1.4011 1.4874 1.3982 1.0971 1.3993 1.0971 1.0944 1.0938 1.3991 1.4104 1.3938 1.0955 1.3878 1.0897 1.4049 1.4093 1.0975 1.0971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 8 16 1 1 31 6 6 7 1 1 12 14 14 15 10 10 14 10 10 15 11 11 12 11 11 13 2 2 5 2 2 18 17 17 21 17 17 22 9 9 21 18 18 20 19 19 20 1 1 1 1 1 1 2 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 22 22 22 4 8 10 8 10 10 17 31 32 32 7 20 20 12 13 13 15 16 16 14 23 23 15 24 24 12 25 25 13 26 26 5 11 11 18 19 19 21 27 27 22 28 28 21 22 22 20 29 29 20 30 30 121.8778 106.3224 108.8803 106.3074 108.8276 102.9631 124.5478 118.4531 118.4501 109.0957 124.8003 117.621 117.5787 119.6426 119.6064 120.7502 120.7479 117.3825 121.8695 119.8177 120.4596 119.719 119.8645 120.4264 119.7049 119.4177 120.0677 120.5145 119.3991 120.0935 120.5072 122.4517 108.2185 129.3295 125.6059 111.7515 122.6412 118.3283 121.312 120.3595 118.52 119.9031 121.5768 119.4982 119.2532 121.2486 119.7654 120.5518 119.6827 119.4964 120.9553 119.5483 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 10 10 3 3 4 4 8 8 17 17 16 16 6 6 7 7 1 1 13 13 1 1 12 12 15 15 16 16 14 14 16 16 14 14 15 15 10 10 23 23 10 10 24 24 2 2 19 19 2 2 18 18 17 17 27 27 17 17 28 28 9 9 22 22 9 9 21 21 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 8 8 8 8 8 8 10 10 10 10 10 10 16 16 17 17 20 20 20 20 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 31 32 31 32 31 32 12 13 12 13 12 13 5 11 18 19 21 22 21 22 14 23 14 23 15 24 15 24 12 25 12 25 13 26 13 26 2 5 2 5 11 25 11 25 11 26 11 26 21 27 21 27 22 28 22 28 20 29 20 29 20 30 20 30 18 29 18 29 19 30 19 30 -2.3668 133.4256 -133.5927 2.1997 112.0524 -112.1552 22.9563 -156.7126 157.8908 -21.7781 -89.5952 90.7359 0.4964 -179.695 2.9815 -177.4451 -0.0077 179.9675 179.9576 -0.0672 179.7513 -0.9506 -0.5837 178.7144 -179.7945 0.9501 0.5404 -178.7151 0.2486 -179.7582 -179.6182 0.3751 -0.2917 179.528 179.5689 -0.6113 -172.3397 7.4515 7.7951 -172.4137 0.1874 -179.8058 -179.1159 0.8909 -0.1011 -179.9201 179.1597 -0.6593 179.4479 -0.7067 -0.0816 179.7638 -179.4925 0.6044 0.0957 -179.8075 -0.0176 179.9927 -179.8646 0.1457 -0.0099 -179.9876 179.8916 -0.0861 -179.9236 0.0662 0.1018 -179.9084 179.9379 -0.0841 -0.0874 179.8906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 167 192 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= 12246 NPrTT= 63326 LenC2= 9384 LenP2D= 29837. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.12D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00530 0.00720 0.00944 0.01110 0.01385 0.01609 0.01621 0.01629 0.01724 0.01785 0.01998 0.02056 0.02059 0.02072 0.02077 0.02086 0.02093 0.02101 0.02118 0.02121 0.02125 0.02137 0.02150 0.02203 0.02345 0.06070 0.10075 0.10678 0.10780 0.12588 0.12768 0.15893 0.15958 0.15994 0.15999 0.16000 0.16001 0.16010 0.16012 0.16019 0.16811 0.18647 0.21803 0.21980 0.22006 0.22491 0.23435 0.24071 0.24908 0.24993 0.25000 0.25001 0.25028 0.25132 0.25534 0.25830 0.26283 0.27497 0.33832 0.33973 0.34007 0.34007 0.34014 0.34063 0.34175 0.34316 0.34382 0.34874 0.39351 0.41372 0.41610 0.41794 0.42469 0.43685 0.44588 0.44610 0.45019 0.45339 0.45748 0.45930 0.46160 0.46511 0.46930 0.47589 0.53099 0.57144 0.86318 0.95135 0.98232 1.03809 RFO step: Lambda=-9.54477504D-08. 1 2 3 0.00200177 0.00000246 0.00000000 0.00000135 0.00000044 0.00000044 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 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 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 3.07600 3.07633 3.47019 3.57148 2.67717 2.68221 2.36028 2.44018 2.44121 1.95257 1.95261 2.80051 2.65318 2.65227 2.68427 2.68271 2.81867 2.66208 2.06792 2.66464 2.06796 2.06797 2.06385 2.68025 2.67710 2.66235 2.05874 2.65227 2.06605 2.66544 2.67104 2.06555 2.06475 2.16492 1.86500 1.87344 1.86151 1.87280 1.79228 2.18600 1.89289 1.89174 1.98162 2.16656 2.05930 2.05732 2.05929 2.05754 2.16596 2.10213 2.04421 2.13679 2.05161 2.10467 2.12661 2.05492 2.10238 2.12559 2.09778 2.07502 2.11038 2.09386 2.08753 2.10179 2.16982 1.92823 2.18513 2.19412 1.96963 2.11942 2.06854 2.10783 2.10681 2.09194 2.07691 2.11434 2.07981 2.07675 2.12663 2.08973 2.11040 2.08305 2.07011 2.12484 2.08824 0.08220 2.24090 -2.26566 -0.10696 2.05087 -2.07362 0.37416 -2.73849 2.73660 -0.37605 -1.58827 1.58226 0.00224 -3.13875 0.03425 -3.11228 -0.00023 -3.14141 3.14096 -0.00023 -3.12312 -0.00725 -0.01242 3.10345 3.12277 0.00659 0.01204 -3.10414 0.00978 -3.12861 3.14156 0.00317 -0.01017 3.12930 -3.14141 -0.00194 -3.13157 0.01064 0.00000 -3.14098 0.00116 3.13949 -3.11436 0.02396 -0.00039 -3.13985 3.11543 -0.02403 3.13549 -0.00820 -0.00077 3.13873 -3.13635 0.00541 0.00055 -3.14089 0.00024 -3.14158 -3.13925 0.00211 0.00020 -3.14155 -3.14156 -0.00012 -3.14067 0.00115 0.00050 -3.14087 3.14045 -0.00099 -0.00072 3.14102 -0.00006 -0.00007 -0.00007 0.00011 -0.00002 -0.00002 0.00002 0.00004 0.00004 0.00003 0.00003 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00002 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 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 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 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00010 -0.00004 0.00040 -0.00008 -0.00006 -0.00001 0.00006 0.00007 -0.00017 -0.00017 -0.00016 -0.00001 -0.00001 0.00003 0.00001 0.00001 0.00007 0.00000 0.00005 -0.00001 0.00000 0.00000 -0.00003 0.00005 0.00003 -0.00001 0.00000 -0.00001 0.00004 0.00005 -0.00001 0.00000 0.00005 0.00002 0.00006 -0.00013 0.00006 -0.00010 0.00003 -0.00015 -0.00022 0.00009 -0.00010 0.00005 0.00005 -0.00003 -0.00008 0.00011 0.00003 -0.00002 -0.00001 -0.00007 0.00009 -0.00002 -0.00006 0.00011 -0.00005 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00007 0.00002 -0.00009 -0.00006 0.00006 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00004 0.00003 -0.00007 0.00002 0.00002 -0.00004 0.00005 0.00000 -0.00005 -0.00041 -0.00055 -0.00040 -0.00053 -0.00038 -0.00051 -0.00014 -0.00035 0.00002 -0.00019 -0.00014 -0.00035 0.00128 0.00096 -0.00087 -0.00056 -0.00019 -0.00024 0.00016 0.00011 -0.00050 -0.00036 -0.00028 -0.00014 0.00042 0.00024 0.00020 0.00002 0.00000 -0.00017 0.00018 0.00001 -0.00009 -0.00021 -0.00028 -0.00040 0.00274 0.00241 0.00292 0.00259 0.00018 0.00035 0.00003 0.00020 0.00000 0.00012 0.00018 0.00031 0.00030 0.00028 -0.00004 -0.00006 -0.00025 -0.00024 0.00005 0.00006 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00008 -0.00001 -0.00009 0.00000 -0.00001 0.00006 0.00005 0.00000 0.00008 -0.00005 0.00002 -0.00008 -0.00009 -0.00006 0.00023 -0.00003 -0.00002 0.00001 0.00002 0.00002 0.00015 0.00015 -0.00009 -0.00003 -0.00003 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00004 0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00015 -0.00006 -0.00008 -0.00003 0.00001 0.00001 0.00023 0.00014 -0.00006 0.00008 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-0.00008 0.00001 0.00008 0.00008 -0.00002 -0.00002 -0.00025 -0.00004 -0.00004 0.00000 0.00001 0.00003 0.00006 -0.00001 0.00005 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00003 0.00000 0.00003 0.00006 0.00000 0.00001 0.00007 0.00017 0.00000 -0.00021 0.00003 -0.00009 0.00004 0.00008 -0.00009 0.00002 -0.00002 0.00000 0.00002 -0.00004 -0.00013 0.00017 0.00005 0.00000 -0.00005 -0.00010 0.00009 0.00001 -0.00010 0.00012 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00007 0.00000 -0.00007 -0.00004 0.00004 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00003 0.00004 -0.00006 0.00002 0.00001 -0.00003 0.00005 -0.00001 -0.00005 -0.00126 -0.00125 -0.00132 -0.00130 -0.00124 -0.00122 -0.00042 -0.00054 -0.00031 -0.00044 -0.00057 -0.00070 0.00155 0.00139 -0.00179 -0.00196 -0.00009 -0.00006 0.00000 0.00003 -0.00020 -0.00028 -0.00007 -0.00015 0.00000 0.00006 -0.00014 -0.00007 -0.00003 -0.00019 0.00044 0.00029 -0.00017 -0.00018 -0.00068 -0.00068 0.00373 0.00358 0.00422 0.00407 0.00015 0.00031 0.00023 0.00039 0.00025 0.00026 0.00019 0.00019 -0.00018 -0.00007 0.00000 0.00011 0.00010 0.00015 -0.00006 -0.00001 0.00010 0.00000 -0.00001 -0.00011 0.00002 0.00003 -0.00003 -0.00002 -0.00011 -0.00001 -0.00014 -0.00004 0.00005 0.00004 0.00008 0.00007 3.07583 3.07613 3.47009 3.57212 2.67706 2.68214 2.36029 2.44026 2.44129 1.95255 1.95259 2.80027 2.65314 2.65223 2.68427 2.68272 2.81870 2.66214 2.06791 2.66469 2.06795 2.06797 2.06386 2.68025 2.67713 2.66235 2.05874 2.65224 2.06605 2.66548 2.67110 2.06555 2.06476 2.16499 1.86517 1.87344 1.86130 1.87283 1.79219 2.18605 1.89297 1.89165 1.98164 2.16655 2.05930 2.05734 2.05925 2.05741 2.16613 2.10218 2.04422 2.13675 2.05151 2.10476 2.12662 2.05482 2.10250 2.12557 2.09777 2.07504 2.11038 2.09385 2.08753 2.10180 2.16990 1.92823 2.18506 2.19408 1.96967 2.11942 2.06855 2.10784 2.10679 2.09192 2.07692 2.11435 2.07983 2.07679 2.12656 2.08975 2.11041 2.08302 2.07016 2.12483 2.08819 0.08094 2.23965 -2.26698 -0.10826 2.04963 -2.07484 0.37374 -2.73903 2.73629 -0.37649 -1.58884 1.58156 0.00378 -3.13736 0.03246 -3.11424 -0.00032 -3.14147 3.14096 -0.00020 -3.12331 -0.00753 -0.01248 3.10330 3.12277 0.00665 0.01190 -3.10421 0.00975 -3.12880 -3.14118 0.00346 -0.01034 3.12913 3.14110 -0.00262 -3.12784 0.01421 0.00422 -3.13692 0.00131 3.13979 -3.11412 0.02436 -0.00014 -3.13959 3.11562 -0.02383 3.13531 -0.00827 -0.00077 3.13883 -3.13624 0.00556 0.00049 -3.14089 0.00034 -3.14158 -3.13926 0.00200 0.00022 -3.14152 -3.14159 -0.00014 -3.14078 0.00114 0.00036 -3.14090 3.14050 -0.00095 -0.00064 3.14109 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000016 0.008805 0.002002 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.495258e-07 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 1 1 1 1 2 2 5 6 7 8 8 9 10 10 11 11 11 12 12 13 13 14 15 17 17 18 18 19 19 20 20 21 22 3 4 8 10 16 17 16 9 9 31 32 20 12 13 14 15 16 14 23 15 24 25 26 18 19 21 27 22 28 21 22 29 30 1.6277 1.6279 1.8363 1.8899 1.4167 1.4194 1.249 1.2913 1.2918 1.0333 1.0333 1.482 1.404 1.4035 1.4205 1.4196 1.4916 1.4087 1.0943 1.4101 1.0943 1.0943 1.0921 1.4183 1.4167 1.4089 1.0894 1.4035 1.0933 1.4105 1.4135 1.093 1.0926 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 3 4 4 8 16 1 1 31 6 6 7 1 1 12 14 14 15 10 10 14 10 10 15 11 11 12 11 11 13 2 2 5 2 2 18 17 17 21 17 17 22 9 9 21 18 18 20 19 19 20 1 1 1 1 1 1 2 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 22 22 22 4 8 10 8 10 10 17 31 32 32 7 20 20 12 13 13 15 16 16 14 23 23 15 24 24 12 25 25 13 26 26 5 11 11 18 19 19 21 27 27 22 28 28 21 22 22 20 29 29 20 30 30 124.0409 106.8567 107.3403 106.6566 107.3035 102.6903 125.2488 108.4548 108.3888 113.5387 124.1349 117.9891 117.876 117.9887 117.8885 124.1001 120.4434 117.1249 122.4292 117.5486 120.5886 121.8458 117.7383 120.4577 121.7874 120.194 118.8901 120.9157 119.9696 119.6067 120.4236 124.3217 110.4793 125.199 125.7136 112.8517 121.4341 118.5185 120.77 120.7113 119.8591 118.9979 121.143 119.1643 118.989 121.8467 119.7329 120.9169 119.3502 118.6086 121.7443 119.6471 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 10 10 3 3 4 4 8 8 17 17 16 16 6 6 7 7 1 1 13 13 1 1 12 12 15 15 16 16 14 14 16 16 14 14 15 15 10 10 23 23 10 10 24 24 2 2 19 19 2 2 18 18 17 17 27 27 17 17 28 28 9 9 22 22 9 9 21 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 8 8 8 8 8 8 10 10 10 10 10 10 16 16 17 17 20 20 20 20 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 31 32 31 32 31 32 12 13 12 13 12 13 5 11 18 19 21 22 21 22 14 23 14 23 15 24 15 24 12 25 12 25 13 26 13 26 2 5 2 5 11 25 11 25 11 26 11 26 21 27 21 27 22 28 22 28 20 29 20 29 20 30 20 30 18 29 18 29 19 30 19 4.7098 128.3941 -129.8126 -6.1283 117.5061 -118.8097 21.4378 -156.9039 156.7955 -21.5461 -91.0014 90.657 0.1281 -179.837 1.9625 -178.3205 -0.013 -179.9896 179.9636 -0.013 -178.9413 -0.4153 -0.7114 177.8145 178.9214 0.3776 0.6899 -177.8539 0.5605 -179.256 -180.002 0.1816 -0.5827 179.2959 180.0104 -0.1111 -179.4257 0.6095 -0.0002 -179.965 0.0667 179.8793 -178.4396 1.3731 -0.0224 -179.8999 178.5009 -1.3767 179.6504 -0.4699 -0.0439 179.8358 -179.6993 0.3098 0.0313 -179.9595 0.014 -179.9991 -179.8658 0.1211 0.0113 -179.9976 -179.998 -0.0069 -179.9472 0.0657 0.0287 -179.9584 179.9345 -0.0568 -0.0415 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 312.2138999999998 AuxInfo=1/0/N:14,15,21,22,18,19,12,13,11,20,17,10,16,8,9,5,6,7,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1,20.1/rA:32SOO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s1;;;;s1;s6s7;s1;;s10;s10;s11s12;s11s13;s2s5s11;s2;s17;s17;s9;s18s20;s19s20;s12;s13;s14;s15;s18;s19;s21;s22;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.623528 0.000000 1.444776 7.417102 0.000000 1.445054 6.978412 2.526006 0.000000 6.810946 2.284857 7.239491 7.580153 0.000000 12.919713 6.297463 13.656896 13.221807 6.840948 0.000000 12.694386 6.238760 13.586243 12.763176 7.455662 2.163330 0.000000 1.715990 7.237383 2.534863 2.534828 7.347450 13.428353 13.240017 0.000000 12.199605 5.608913 13.014017 12.397528 6.533039 1.220410 1.220707 12.732794 0.000000 1.743069 4.923351 2.599134 2.598506 5.093964 11.209289 11.071819 2.706447 10.523901 0.000000 4.525301 2.343068 5.177881 5.175660 2.432210 8.506118 8.579585 5.185093 7.909049 2.782235 0.000000 2.719787 4.758663 2.950302 3.851224 4.308893 10.865390 10.994415 3.490981 10.312081 1.396698 2.419500 0.000000 2.718741 4.073086 3.847315 2.943728 4.842475 10.337210 10.002592 3.501604 9.555671 1.396029 2.417812 2.427663 0.000000 4.020975 3.639264 4.333294 4.992318 2.914559 9.555542 9.814403 4.692188 9.064237 2.418191 1.403893 1.398159 2.805764 0.000000 4.021573 2.675529 4.991216 4.329033 3.659858 8.946624 8.682663 4.701670 8.188389 2.419163 1.401076 2.806986 1.399290 2.438276 0.000000 6.011827 1.404142 6.613236 6.633070 1.200176 7.106863 7.369581 6.606316 6.597300 4.268875 1.487421 3.760829 3.797049 2.470661 2.525088 0.000000 8.009979 1.388168 8.795992 8.328036 2.838387 4.914664 4.914569 8.592362 4.228629 6.311413 3.686554 6.098713 5.432463 4.902214 4.038303 2.471714 0.000000 8.942301 2.479076 9.599418 9.412725 2.769873 4.127468 4.727666 9.475377 3.765333 7.205847 4.444518 6.757409 6.502648 5.432379 5.109617 2.999645 1.399059 0.000000 8.577724 2.316769 9.495176 8.672244 4.213864 4.723036 4.117957 9.179509 3.758798 6.970707 4.614001 7.001956 5.887772 5.945518 4.573446 3.661864 1.410420 2.464814 0.000000 10.736208 4.136333 11.543278 10.965738 5.153352 2.308245 2.307981 11.282736 1.473490 9.054311 6.436797 8.842261 8.106568 7.605643 6.731163 5.140790 2.755140 2.420865 2.416218 0.000000 10.283725 3.711762 10.971019 10.689412 4.124170 2.734739 3.573141 10.806117 2.486694 8.555090 5.813319 8.146152 7.780334 6.825200 6.381145 4.386353 2.398020 1.393754 2.821445 1.404926 0.000000 9.965343 3.603945 10.875721 10.042322 5.198190 3.575235 2.731325 10.544324 2.487360 8.354669 5.939757 8.344937 7.272802 7.234514 5.958958 4.858394 2.405064 2.827955 1.387775 1.409330 2.452406 0.000000 2.871999 5.742488 2.575510 4.191318 4.987823 11.713017 11.954989 3.556286 11.223571 2.169766 3.414448 1.097081 3.422451 2.163164 3.903975 4.633017 7.045248 7.588858 8.017678 9.762704 8.981388 9.340469 0.000000 2.869910 4.709702 4.183786 2.563074 5.795480 10.827325 10.285518 3.574569 9.958705 2.168804 3.412427 3.422323 1.097072 3.902748 2.164021 4.685573 5.994895 7.181245 6.219084 8.548686 8.383334 7.575622 4.328919 0.000000 4.889118 4.018630 4.965400 5.964145 2.624457 9.452926 9.948661 5.490375 9.094593 3.414064 2.169803 2.169400 3.900101 1.094359 3.427630 2.662660 5.107124 5.358148 6.307893 7.675933 6.730601 7.501534 2.497765 4.997072 0.000000 4.888604 2.314277 5.960244 4.957652 3.949151 8.330130 7.864136 5.504559 7.477769 3.414198 2.167118 3.900804 2.169914 3.427767 1.093846 2.753192 3.519426 4.763230 3.766204 6.057104 5.908834 5.139930 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-2.6543 -37.1920 19.5338 17.6582 -22.0958 -11.9144 -2.6543 149.9647 -20.0493 1.4420 -42.3441 -127.5487 -132.3251 -65.8832 -3.7137 6.5416 -7.7148 -19937.4264 -430.5284 -968.3228 -1527.6225 -300.5882 -265.2699 161.3957 19.2744 149.8050 -2681.9583 -3037.3124 -225.4923 122.4120 54.7834 -59.1161 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 0 312.2138999999998 AuxInfo=1/0/N:14,15,21,22,18,19,12,13,11,20,17,10,16,8,9,5,6,7,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1,20.1/rA:32SOO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s1;;;;s1;s6s7;s1;;s10;s10;s11s12;s11s13;s2s5s11;s2;s17;s17;s9;s18s20;s19s20;s12;s13;s14;s15;s18;s19;s21;s22;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.821621 0.000000 1.627749 7.691165 0.000000 1.627922 7.212019 2.875132 0.000000 6.915493 2.358486 7.334589 7.758886 0.000000 13.232052 6.416123 14.003932 13.578820 6.999091 0.000000 13.031449 6.358150 14.008750 13.119015 7.654389 2.282189 0.000000 1.836344 7.457811 2.784830 2.781373 7.549023 13.765334 13.559734 0.000000 12.479960 5.679671 13.355347 12.710633 6.668050 1.291290 1.291834 13.018601 0.000000 1.889948 4.975226 2.838180 2.837649 5.059673 11.368424 11.258770 2.910138 10.651797 0.000000 4.662291 2.389659 5.372954 5.369651 2.435684 8.653869 8.744683 5.388654 8.019734 2.772504 0.000000 2.834375 4.842096 3.093576 4.085856 4.277780 11.023346 11.196142 3.679663 10.448148 1.404002 2.452528 0.000000 2.832540 4.161606 4.085292 3.090746 4.884343 10.558097 10.227568 3.674360 9.733232 1.403522 2.450217 2.480047 0.000000 4.143858 3.695625 4.481019 5.209335 2.869542 9.683590 9.981858 4.888373 9.167982 2.405242 1.420454 1.408712 2.843767 0.000000 4.145235 2.751544 5.213288 4.478983 3.709587 9.153010 8.888201 4.886936 8.348615 2.408405 1.419627 2.848275 1.410069 2.465059 0.000000 6.152612 1.416699 6.797557 6.823513 1.249009 7.233410 7.509333 6.815157 6.683730 4.262993 1.491578 3.790522 3.834317 2.484849 2.551701 0.000000 8.240478 1.419366 9.094222 8.593220 2.942865 5.003824 5.005093 8.842143 4.267620 6.393717 3.760365 6.203568 5.557169 4.977967 4.150108 2.518459 0.000000 9.166250 2.525177 9.856106 9.682240 2.880479 4.185443 4.815674 9.749224 3.788738 7.281288 4.522849 6.846861 6.633059 5.498535 5.231237 3.065170 1.418329 0.000000 8.857381 2.362895 9.871577 8.976972 4.327006 4.800743 4.175353 9.439847 3.775440 7.101777 4.714127 7.151321 6.053102 6.055150 4.716967 3.718922 1.416661 2.472720 0.000000 11.005075 4.198478 11.875066 11.267610 5.283076 2.379039 2.378090 11.560656 1.481969 9.172013 6.539526 8.971904 8.272088 7.703667 6.880694 5.218957 2.785654 2.438335 2.422295 0.000000 10.529565 3.773233 11.251783 10.978089 4.248160 2.776835 3.650397 11.092306 2.494593 8.651294 5.908366 8.253030 7.932290 6.907358 6.522621 4.466577 2.429940 1.408856 2.829941 1.410492 0.000000 10.260889 3.672520 11.263561 10.361173 5.337414 3.652098 2.772605 10.820400 2.494881 8.500429 6.057184 8.506360 7.455061 7.357740 6.119846 4.940537 2.440622 2.855122 1.403521 1.413453 2.468045 0.000000 2.939120 5.832216 2.629185 4.405228 4.960228 11.867167 12.159563 3.710435 11.360199 2.175396 3.456266 1.094295 3.460655 2.192875 3.941890 4.676590 7.154932 7.682128 8.169776 9.894162 9.090403 9.504414 0.000000 2.933813 4.826408 4.401306 2.623016 5.861264 11.103040 10.561102 3.698934 10.188813 2.173593 3.454196 3.459822 1.094318 3.937377 2.193513 4.739935 6.155772 7.347733 6.431140 8.762533 8.577240 7.807750 4.344977 0.000000 5.017264 4.041573 5.091822 6.193224 2.525109 9.522757 10.070718 5.694455 9.147946 3.410914 2.171915 2.183132 3.937755 1.094321 3.446992 2.655036 5.141444 5.377227 6.373252 7.725667 6.763909 7.578956 2.548452 5.031456 0.000000 5.009732 2.387443 6.190032 5.078576 4.023641 8.563681 8.081909 5.682669 7.657777 3.408107 2.177174 3.940291 2.177326 3.450135 1.092144 2.776360 3.639844 4.900048 3.919900 6.224363 6.069112 5.313067 5.033922 2.539697 4.339647 0.000000 8.945779 2.812560 9.482336 9.625846 2.202523 4.845764 5.783788 9.526914 4.669420 7.059305 4.298142 6.429074 6.614005 5.031517 5.264109 2.812071 2.186218 1.089440 3.459589 3.431173 2.177041 3.944528 7.157674 7.448529 4.716681 5.157718 0.000000 8.347341 2.522526 9.478167 8.304431 4.794456 5.781845 4.853871 8.929246 4.671014 6.696335 4.613609 6.955917 5.515352 6.021811 4.290226 3.936253 2.168855 3.451069 1.093305 3.426027 3.922837 2.179994 8.020610 5.733396 6.517431 3.338293 4.346825 0.000000 11.322849 4.693334 11.948747 11.861736 4.727710 2.430482 3.972232 11.873511 2.690173 9.434079 6.664283 8.912440 8.815137 7.528516 7.413141 5.182159 3.432146 2.182208 3.922588 2.166925 1.093040 3.447363 9.675298 9.519519 7.242666 7.044385 2.526845 5.015658 0.000000 10.877606 4.548276 11.964679 10.840234 6.376011 3.976476 2.430176 11.420958 2.694546 9.186703 6.891770 9.317945 8.047288 8.240601 6.780110 5.886527 3.443568 3.947373 2.185711 2.172446 3.448608 1.092617 10.346948 8.272133 8.539988 5.871693 5.036811 2.543817 4.333120 0.000000 2.375092 8.183425 2.699924 3.502522 8.022465 14.449089 14.359116 1.033258 13.760724 3.560706 6.010234 4.034916 4.532963 5.302132 5.690376 7.413105 9.564851 10.381021 10.252940 12.298121 11.744892 11.630301 3.782747 4.665405 5.967583 6.557593 10.069231 9.803141 12.470939 12.277383 0.000000 2.374230 7.933074 3.496442 2.695195 8.274832 14.220927 13.861868 1.033275 13.406154 3.570265 6.023278 4.545209 4.043852 5.701415 5.315296 7.443331 9.299001 10.299402 9.762557 11.966944 11.605649 11.131317 4.678963 3.785379 6.577008 5.970323 10.167816 9.156528 12.438593 11.649057 1.728596 0.000000 1.0369196 0.0706007 0.0672126 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= 230 230 230 230 230 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 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= 12246 NPrTT= 63326 LenC2= 9269 LenP2D= 29305. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.50D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 230 230 230 230 230 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1457.82863052895 -1457.69248893513 0.136141593815 -1458.37097604594 -0.678487110806 -1458.38894144153 -0.017965395588 -1458.56031217384 -0.171370732309 -1458.57788909539 -0.017576921554 -1458.58723143881 -0.009342343416 -1458.59012349039 -0.002892051584 -1458.59072842962 -0.000604939228 -1458.59075807723 -0.000029647615 -1458.59075951513 -0.000001437897 -1458.59077157937 -0.000012064245 -1458.59077139762 0.000000181759 -1458.59077183182 -0.000000434207 -1458.59077189068 -0.000000058859 -1458.59077193664 -0.000000045958 -1458.59077194493 -0.000000008285 -1458.59077194525 -0.000000000328 -1458.59077194531 -0.000000000052 -1458.59077194531 -0.000000000008 -1458.59077195 20 1.455282962758e+03 -6.991690031774e+03 2.294634893403e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604228. IVT= 206102 IEndB= 206102 NGot= 939524096 MDV= 462638869 LenX= 462638869 LenY= 462576924 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.41652739e+00 -1.01524820e+00 -5.82240096e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.054670886 -0.082974784 -0.067175969 0.010080213 -0.003798580 0.009047794 0.090703555 0.140091997 -0.086485594 0.014407813 -0.029993545 0.184675045 -0.016261647 0.028984845 -0.066643553 -0.053622625 0.025933282 -0.076299240 -0.031610808 -0.033023360 0.085362937 0.016269827 -0.039643118 -0.020232086 0.067700744 0.005603327 -0.007135128 -0.049750423 0.003544975 -0.011985159 -0.010804549 0.003915406 -0.009731900 0.007909604 0.008152129 -0.013423725 -0.000465760 -0.009023552 0.014204899 0.002949123 0.003375201 -0.005871929 -0.000864450 -0.004756738 0.009523856 0.024296448 -0.023827687 0.056693565 0.002318090 -0.003623714 0.009533027 0.001516653 0.005761676 -0.015642700 0.000622753 0.000719073 -0.001706846 0.012890120 0.001269043 -0.001634230 -0.014732903 0.000843295 -0.004145015 -0.013051151 -0.004577782 0.011059563 0.000403012 -0.000680914 0.002024674 0.001266413 0.001153730 -0.001329137 -0.001079031 -0.000323010 0.000356598 0.001359497 0.000926803 -0.001362178 -0.002371745 -0.001886930 0.004824208 0.001956274 -0.000204126 0.000716029 0.001019906 -0.000979534 0.002663282 -0.000089850 0.000946781 -0.002640264 -0.001371745 0.010349359 -0.008662220 -0.006922471 -0.002253550 0.011421394 0.184675045 0.036210177 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1458.67728265449 -1458.67733047434 -0.000047819847 -1458.67732537254 0.000005101796 -1458.67733124274 -0.000005870203 -1458.67733129516 -0.000000052414 -1458.67733134313 -0.000000047971 -1458.67733134770 -0.000000004576 -1458.67733134844 -0.000000000735 -1458.67733134845 -0.000000000006 -1458.67733134843 0.000000000018 -1458.67733134845 -0.000000000022 -1458.67733135 11 1.452924052877e+03 -6.886504241334e+03 2.243912091817e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604228. IVT= 206102 IEndB= 206102 NGot= 939524096 MDV= 462638869 LenX= 462638869 LenY= 462576924 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= 30876 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 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 V V V V V V -88.330051 -18.859435 -18.807791 -18.807755 -18.804580 -18.787735 -18.787704 -14.219067 -14.050456 -10.077198 -10.019919 -9.990433 -9.988589 -9.973252 -9.962648 -9.962311 -9.961046 -9.959396 -9.955899 -9.954710 -9.953026 -9.948889 -7.920834 -5.940462 -5.939448 -5.937846 -1.117141 -1.056757 -1.001684 -0.986250 -0.961859 -0.905823 -0.841032 -0.837795 -0.833519 -0.769626 -0.749800 -0.731938 -0.727200 -0.689220 -0.659934 -0.614941 -0.604315 -0.602508 -0.574031 -0.548342 -0.528965 -0.503906 -0.498982 -0.497339 -0.477544 -0.476700 -0.470126 -0.459705 -0.450576 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74105 1.22736 0.97788 1.00501 1.14684 0.58470 1.79822 1.79557 1.79681 0.20920 0.20959 0.20795 0.71322 0.67907 0.70923 0.51425 0.42508 0.30747 1.13231 0.85936 0.94385 0.89828 1.02261 1.22507 1.19616 0.22205 0.44226 0.36519 1.13288 0.85888 0.98113 1.01465 1.16034 1.02078 1.07770 0.46392 0.38409 0.43568 1.13288 0.85888 0.98097 1.01465 1.24231 1.20863 0.80819 0.50701 0.50104 0.27706 1.13253 0.85913 0.97721 0.86084 1.28956 1.02523 1.06124 0.40486 0.34602 0.26140 1.13277 0.85882 0.99183 0.93057 1.21972 1.04185 1.02318 0.36914 0.35448 0.28174 1.13277 0.85882 0.99162 0.93058 1.31264 1.01674 0.95554 0.42031 0.34172 0.24620 1.15963 0.83079 0.85589 0.86178 1.12564 0.87710 0.97971 0.49823 0.26150 0.26915 1.15966 0.83047 0.89486 0.64577 1.00419 0.95833 0.94597 0.17596 0.26611 0.09410 1.17450 0.81386 0.75708 0.57346 0.78945 0.84708 0.91988 -0.06039 0.18009 0.03232 1.17435 0.81389 0.75569 0.47653 0.88462 0.82166 0.90250 -0.06805 0.13798 -0.13803 1.17438 0.81403 0.75470 0.55351 0.94173 0.78918 0.88672 0.05268 0.18151 0.08478 1.17438 0.81403 0.75500 0.54453 0.91059 0.78855 0.91801 -0.05297 0.20051 0.17065 1.17440 0.81399 0.75666 0.56930 0.91376 0.77847 0.91029 0.02218 0.20025 0.17269 1.17441 0.81397 0.75631 0.57265 0.93497 0.77428 0.89299 0.06897 0.19513 0.12250 1.17462 0.81381 0.80542 0.24577 0.89503 0.75118 0.79727 0.08126 0.15320 0.11889 1.17449 0.81399 0.77911 0.31880 0.73366 0.83980 0.94343 -0.07134 0.14136 -0.07302 1.17435 0.81409 0.75263 0.55225 0.91242 0.79904 0.91760 -0.02707 0.22147 0.15934 1.17435 0.81407 0.75071 0.57184 0.93140 0.79916 0.89613 0.07946 0.21569 0.14481 1.17439 0.81401 0.76832 0.36370 0.77464 0.86610 0.93571 -0.07130 0.14420 -0.15224 1.17439 0.81401 0.75526 0.58079 0.93867 0.77004 0.90268 0.10596 0.18904 0.11595 1.17439 0.81407 0.75705 0.55248 0.92121 0.77812 0.91465 0.07998 0.19715 0.13878 0.50559 0.20219 0.50575 0.20428 0.50792 0.20909 0.51028 0.21242 0.50401 0.18215 0.50999 0.22490 0.50533 0.20373 0.50567 0.20175 0.48473 0.17440 0.48470 0.17408 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 S O O O O O O N N C C C C C C C C C C C C C H H H H H H H H H H 0.951510 -0.307137 -0.530053 -0.531628 -0.218035 -0.204096 -0.206917 -0.719415 0.024565 -0.027323 0.238866 -0.233227 -0.223293 -0.311999 -0.306175 0.163538 0.399719 -0.276130 -0.377622 0.382477 -0.346802 -0.327891 0.292224 0.289970 0.282990 0.277306 0.313833 0.265118 0.290945 0.292584 0.340870 0.341227 0.00000 1.47847723e+00 -1.07728291e+00 -3.80586228e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7579 -2.7382 -0.9674 4.7492 -190.3859 -134.3713 -133.8782 -23.3575 -9.9006 -3.3452 -37.5074 18.5072 19.0002 -23.3575 -9.9006 -3.3452 207.3272 -18.2877 5.6340 -51.5469 -143.2731 -116.9739 -71.1392 -6.8708 11.6684 -10.3248 -20949.0391 -486.7648 -985.8272 -1711.2158 -176.1191 -249.8593 175.0107 38.2338 159.4611 -2879.4555 -3205.2340 -236.9261 102.2755 81.3126 -69.2812 0 -1458.6773313 4.118E-9 3.287E-5 -27.8858663,13.7596496,14.1262167,-17.3657216,-7.3608526,-2.4870862 C01 [X(C13H10N2O6S1)] 1.4784772 -1.0772829 -0.3805862 @ 0.000173998 -0.000022077 0.000029232 -0.000001464 0.000054401 0.000010938 -0.000033563 -0.000035041 0.000033068 -0.000016711 -0.000002009 -0.000069268 0.000007061 -0.000002081 -0.000024962 -0.000020146 0.000010713 -0.000033808 -0.000013363 -0.000018079 0.000033662 -0.000080792 0.000067347 0.000045023 0.000071961 0.000003040 -0.000010006 -0.000141014 0.000024727 -0.000034699 0.000009622 0.000011840 -0.000008733 0.000037143 -0.000002942 -0.000006204 0.000033083 -0.000017495 0.000015394 -0.000016983 0.000014815 0.000005126 -0.000011748 -0.000014043 -0.000004723 -0.000029817 -0.000044301 0.000022351 0.000029554 -0.000013334 0.000001657 -0.000002470 0.000009494 -0.000002711 -0.000014584 -0.000011830 -0.000002891 -0.000061074 -0.000000920 0.000001274 0.000009977 -0.000006866 -0.000011878 0.000021857 -0.000004767 0.000002288 -0.000002018 0.000004560 0.000003521 -0.000003471 0.000001806 -0.000000687 0.000000290 -0.000003437 -0.000001641 -0.000001406 0.000007471 0.000003620 -0.000001371 -0.000003525 -0.000001172 0.000001241 0.000001117 0.000002190 -0.000001693 -0.000003557 -0.000001987 -0.000002217 -0.000000487 -0.000000285 0.000022481 -0.000001207 -0.000014496 0.000037636 -0.000003333 0.000020808 312.2138999999998 AuxInfo=1/0/N:14,15,21,22,18,19,12,13,11,20,17,10,16,8,9,5,6,7,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1,20.1/rA:32SOO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s1;;;;s1;s6s7;s1;;s10;s10;s11s12;s11s13;s2s5s11;s2;s17;s17;s9;s18s20;s19s20;s12;s13;s14;s15;s18;s19;s21;s22;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000191442 EM64L-G09RevD.01 20-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H10N2O6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.2138999999998 0 1 AuxInfo=1/0/N:14,15,21,22,18,19,12,13,11,20,17,10,16,8,9,5,6,7,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1,20.1/rA:32SOO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s1;;;;s1;s6s7;s1;;s10;s10;s11s12;s11s13;s2s5s11;s2;s17;s17;s9;s18s20;s19s20;s12;s13;s14;s15;s18;s19;s21;s22;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14234.inp" -scrdir="/scratch/" chk=000191442-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 000191442 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 32 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 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 12.0000000 12.0000000 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 0 0 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| 0.000212 0.000056 0.095863 0.030522 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.751667e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1730.9908035740 248 580 248 83 83 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 0 312.2138999999998 AuxInfo=1/0/N:14,15,21,22,18,19,12,13,11,20,17,10,16,8,9,5,6,7,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1,20.1/rA:32SOO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s1;;;;s1;s6s7;s1;;s10;s10;s11s12;s11s13;s2s5s11;s2;s17;s17;s9;s18s20;s19s20;s12;s13;s14;s15;s18;s19;s21;s22;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.821621 0.000000 1.627748 7.691165 0.000000 1.627922 7.212020 2.875131 0.000000 6.915493 2.358486 7.334590 7.758887 0.000000 13.232052 6.416123 14.003932 13.578820 6.999091 0.000000 13.031449 6.358150 14.008750 13.119014 7.654390 2.282189 0.000000 1.836344 7.457811 2.784829 2.781372 7.549023 13.765333 13.559734 0.000000 12.479960 5.679670 13.355347 12.710632 6.668050 1.291290 1.291834 13.018601 0.000000 1.889948 4.975226 2.838180 2.837649 5.059673 11.368424 11.258770 2.910138 10.651796 0.000000 4.662291 2.389660 5.372954 5.369651 2.435684 8.653869 8.744684 5.388653 8.019734 2.772503 0.000000 2.834374 4.842096 3.093576 4.085856 4.277780 11.023346 11.196142 3.679663 10.448149 1.404002 2.452528 0.000000 2.832539 4.161606 4.085292 3.090746 4.884343 10.558098 10.227568 3.674360 9.733232 1.403521 2.450217 2.480047 0.000000 4.143858 3.695625 4.481019 5.209335 2.869542 9.683590 9.981858 4.888373 9.167982 2.405242 1.420454 1.408712 2.843768 0.000000 4.145235 2.751545 5.213289 4.478983 3.709588 9.153010 8.888201 4.886936 8.348615 2.408404 1.419627 2.848276 1.410069 2.465059 0.000000 6.152612 1.416699 6.797558 6.823513 1.249009 7.233410 7.509333 6.815157 6.683729 4.262993 1.491579 3.790523 3.834317 2.484850 2.551702 0.000000 8.240478 1.419366 9.094222 8.593220 2.942865 5.003824 5.005092 8.842143 4.267619 6.393717 3.760366 6.203569 5.557169 4.977967 4.150108 2.518459 0.000000 9.166250 2.525177 9.856107 9.682240 2.880480 4.185443 4.815674 9.749224 3.788738 7.281288 4.522850 6.846862 6.633060 5.498535 5.231238 3.065170 1.418329 0.000000 8.857381 2.362896 9.871577 8.976972 4.327007 4.800743 4.175352 9.439847 3.775439 7.101777 4.714128 7.151322 6.053102 6.055150 4.716967 3.718922 1.416661 2.472720 0.000000 11.005075 4.198477 11.875066 11.267610 5.283076 2.379039 2.378090 11.560655 1.481969 9.172012 6.539526 8.971904 8.272088 7.703667 6.880694 5.218956 2.785654 2.438335 2.422294 0.000000 10.529564 3.773233 11.251784 10.978088 4.248160 2.776835 3.650397 11.092305 2.494592 8.651293 5.908367 8.253030 7.932290 6.907358 6.522621 4.466576 2.429939 1.408856 2.829940 1.410492 0.000000 10.260889 3.672519 11.263561 10.361173 5.337414 3.652098 2.772604 10.820400 2.494881 8.500429 6.057184 8.506360 7.455061 7.357740 6.119846 4.940537 2.440622 2.855122 1.403520 1.413453 2.468045 0.000000 2.939120 5.832217 2.629185 4.405228 4.960228 11.867168 12.159563 3.710434 11.360199 2.175397 3.456266 1.094295 3.460655 2.192875 3.941891 4.676591 7.154933 7.682128 8.169777 9.894163 9.090403 9.504415 0.000000 2.933812 4.826408 4.401306 2.623016 5.861264 11.103040 10.561101 3.698934 10.188813 2.173592 3.454195 3.459822 1.094317 3.937376 2.193512 4.739935 6.155771 7.347733 6.431140 8.762532 8.577239 7.807750 4.344976 0.000000 5.017264 4.041573 5.091822 6.193223 2.525109 9.522758 10.070719 5.694454 9.147946 3.410913 2.171916 2.183132 3.937755 1.094321 3.446993 2.655037 5.141445 5.377228 6.373253 7.725667 6.763910 7.578957 2.548452 5.031456 0.000000 5.009732 2.387443 6.190033 5.078576 4.023641 8.563681 8.081909 5.682669 7.657776 3.408107 2.177174 3.940291 2.177326 3.450135 1.092144 2.776360 3.639843 4.900048 3.919900 6.224363 6.069111 5.313067 5.033923 2.539696 4.339648 0.000000 8.945779 2.812559 9.482336 9.625846 2.202524 4.845763 5.783788 9.526914 4.669420 7.059305 4.298142 6.429075 6.614005 5.031517 5.264110 2.812071 2.186218 1.089440 3.459589 3.431172 2.177040 3.944527 7.157675 7.448529 4.716681 5.157718 0.000000 8.347341 2.522526 9.478168 8.304432 4.794456 5.781845 4.853870 8.929246 4.671013 6.696334 4.613609 6.955918 5.515353 6.021811 4.290226 3.936253 2.168855 3.451070 1.093305 3.426026 3.922836 2.179993 8.020611 5.733396 6.517431 3.338293 4.346825 0.000000 11.322849 4.693334 11.948748 11.861736 4.727710 2.430482 3.972233 11.873511 2.690173 9.434079 6.664284 8.912440 8.815137 7.528517 7.413142 5.182159 3.432146 2.182207 3.922588 2.166926 1.093040 3.447363 9.675299 9.519519 7.242667 7.044385 2.526845 5.015658 0.000000 10.877607 4.548276 11.964679 10.840235 6.376011 3.976475 2.430175 11.420958 2.694546 9.186703 6.891771 9.317946 8.047289 8.240601 6.780110 5.886527 3.443568 3.947373 2.185711 2.172445 3.448608 1.092617 10.346949 8.272133 8.539989 5.871693 5.036811 2.543817 4.333120 0.000000 2.375093 8.183425 2.699923 3.502521 8.022466 14.449089 14.359116 1.033258 13.760724 3.560706 6.010234 4.034916 4.532963 5.302132 5.690377 7.413106 9.564851 10.381022 10.252940 12.298121 11.744892 11.630301 3.782747 4.665405 5.967583 6.557594 10.069232 9.803141 12.470939 12.277383 0.000000 2.374230 7.933075 3.496441 2.695195 8.274832 14.220927 13.861868 1.033275 13.406154 3.570265 6.023277 4.545208 4.043852 5.701414 5.315295 7.443331 9.299001 10.299402 9.762557 11.966944 11.605649 11.131317 4.678962 3.785380 6.577008 5.970323 10.167816 9.156529 12.438593 11.649057 1.728595 0.000000 C13H10N2O6S 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 0 312.2138999999998 AuxInfo=1/0/N:14,15,21,22,18,19,12,13,11,20,17,10,16,8,9,5,6,7,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1,20.1/rA:32SOO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s1;;;;s1;s6s7;s1;;s10;s10;s11s12;s11s13;s2s5s11;s2;s17;s17;s9;s18s20;s19s20;s12;s13;s14;s15;s18;s19;s21;s22;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0369197 0.0706007 0.0672126 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= 12246 NPrTT= 63326 LenC2= 9269 LenP2D= 29305. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.50D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 230 230 230 230 230 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1457.83946310482 -1457.87590834925 -0.036445244430 -1442.71109106563 15.164817283625 -1457.87522204957 -15.164130983941 -1458.14684054965 -0.271618500088 -1458.52475755936 -0.377917009704 -1458.64465137956 -0.119893820206 -1458.66126927187 -0.016617892307 -1458.67445162941 -0.013182357540 -1458.67715303776 -0.002701408350 -1458.67736127669 -0.000208238930 -1458.67738727986 -0.000026003167 -1458.67739821587 -0.000010936015 -1458.67740105004 -0.000002834171 -1458.67739022108 0.000010828964 -1458.67736621534 0.000024005743 -1458.67739161387 -0.000025398536 -1458.67739271724 -0.000001103369 -1458.67739272935 -0.000000012105 -1458.67739279131 -0.000000061960 -1458.67739280215 -0.000000010843 -1458.67739280416 -0.000000002013 -1458.67739280444 -0.000000000277 -1458.67739280444 -0.000000000005 -1458.67739280 24 1.452923724973e+03 -6.886503608846e+03 2.243911687494e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604632. IVT= 206506 IEndB= 206506 NGot= 939524096 MDV= 462638465 LenX= 462638465 LenY= 462576520 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= 30876 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484407950. 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= 30876 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= 1.38D-14 1.01D-09 XBig12= 8.94D+02 1.83D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.38D-14 1.01D-09 XBig12= 7.58D+02 5.52D+00. 96 vectors produced by pass 2 Test12= 1.38D-14 1.01D-09 XBig12= 1.99D+00 1.67D-01. 96 vectors produced by pass 3 Test12= 1.38D-14 1.01D-09 XBig12= 2.25D-03 5.24D-03. 94 vectors produced by pass 4 Test12= 1.38D-14 1.01D-09 XBig12= 8.89D-07 1.28D-04. 28 vectors produced by pass 5 Test12= 1.38D-14 1.01D-09 XBig12= 6.74D-11 6.13D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.01D-09 XBig12= 1.15D-14 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 509 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 381.800 -4.167 203.088 -2.604 1.235 95.565 609.273 -14.220 581.396 9.555 9.904 176.486 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2301.800S 2017-10-20T06:48:56.000+02:00 -88.33006 -18.85944 -18.80778 -18.80775 -18.80459 -18.78775 -18.78771 -14.21906 -14.05046 -10.07721 -10.01991 -9.99044 -9.98859 -9.97326 -9.96266 -9.96232 -9.96106 -9.95941 -9.95589 -9.95470 -9.95302 -9.94888 -7.92084 -5.94047 -5.93946 -5.93785 -1.11714 -1.05676 -1.00169 -0.98626 -0.96185 -0.90583 -0.84104 -0.83780 -0.83352 -0.76963 -0.74980 -0.73194 -0.72719 -0.68922 -0.65994 -0.61494 -0.60432 -0.60251 -0.57403 -0.54834 -0.52897 -0.50390 -0.49899 -0.49734 -0.47755 -0.47670 -0.47013 -0.45971 -0.45059 -0.44917 -0.44221 -0.43591 -0.43184 -0.42795 -0.42181 -0.41219 -0.40793 -0.39169 -0.38904 -0.37000 -0.36301 -0.35456 -0.34409 -0.33432 -0.29304 -0.28909 -0.27992 -0.27875 -0.27252 -0.27171 -0.27045 -0.26415 -0.26369 -0.26203 -0.25810 -0.25149 -0.24590 -0.14923 -0.13299 -0.10429 -0.08802 -0.08138 -0.07117 -0.05255 -0.02818 -0.02078 -0.00907 0.02487 0.03971 0.04821 0.06225 0.06920 0.07298 0.09201 0.10610 0.10752 0.11192 0.12341 0.12967 0.13180 0.13547 0.14670 0.15554 0.16255 0.16769 0.17547 0.19109 0.20154 0.21102 0.21988 0.23118 0.23855 0.24009 0.25759 0.25966 0.27123 0.28603 0.29140 0.29530 0.29721 0.29928 0.30697 0.31168 0.31515 0.31884 0.32259 0.32850 0.33766 0.34119 0.34671 0.35758 0.35936 0.36615 0.36763 0.37448 0.38095 0.38512 0.38812 0.39622 0.40607 0.41415 0.41908 0.42711 0.43844 0.44343 0.45261 0.46252 0.46545 0.47566 0.50175 0.51377 0.51890 0.52701 0.53574 0.53887 0.55973 0.56432 0.57317 0.57609 0.58263 0.59412 0.60560 0.61776 0.62247 0.64433 0.65911 0.66444 0.67675 0.68254 0.69008 0.69354 0.70332 0.73064 0.73786 0.76195 0.77678 0.79208 0.79254 0.79910 0.81540 0.83008 0.84888 0.85879 0.87033 0.87567 0.88194 0.90276 0.91491 0.91652 0.92335 0.92917 0.95810 0.98051 0.99444 1.01615 1.02500 1.03434 1.05043 1.09288 1.09974 1.16618 1.17480 1.20045 1.24298 1.25529 1.30896 1.34355 1.37777 1.38300 1.41744 1.43113 1.50637 1.53272 1.65521 1.72321 1.73860 5.01403 5.03291 5.07611 7.33628 22.21204 22.25414 22.43414 22.48974 22.52647 22.53088 22.53758 22.57743 22.61670 22.66631 22.67749 22.72625 22.73526 31.33561 31.35973 41.41004 41.41831 41.43940 41.47961 41.51267 41.54710 191.57627 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 S O O O O O O N N C C C C C C C C C C C C C H H H H H H H H H H 0.951368 -0.307028 -0.529995 -0.531615 -0.217869 -0.204112 -0.206930 -0.719377 0.024555 -0.027309 0.238818 -0.233182 -0.223301 -0.312094 -0.306127 0.163132 0.399597 -0.275792 -0.377670 0.382524 -0.346808 -0.327862 0.292234 0.289992 0.283046 0.277311 0.313778 0.265130 0.290927 0.292566 0.340877 0.341218 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 22 S O O O O O O N N C C C C C C C C C C C C C 0.951368 -0.307028 -0.529995 -0.531615 -0.217869 -0.204112 -0.206930 -0.037282 0.024555 -0.027309 0.238818 0.059052 0.066691 -0.029048 -0.028817 0.163132 0.399597 0.037986 -0.112540 0.382524 -0.055882 -0.035296 0.00000 -1.46020266e+00 -1.91855056e-01 1.15032276e+00 3.81799756e+02 -4.16656020e+00 2.03087584e+02 -2.60353233e+00 1.23528417e+00 9.55646133e+01 -3.2473 -0.0013 0.0006 0.0020 5.5995 7.6487 16.9119 19.5110 35.6658 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 16.8132 19.4687 35.5854 45.2414 59.5552 66.7580 71.4263 113.3299 121.8516 128.4242 139.9904 165.6896 195.0512 248.0410 263.3580 267.4285 282.0963 311.7417 339.8269 342.3828 363.1777 396.5840 408.4177 415.2468 439.2520 459.1190 493.0554 497.4638 512.6185 515.4095 615.9911 616.6620 624.5438 663.6236 668.7287 693.4732 732.7850 747.4365 755.7730 788.2922 793.4664 805.7789 824.8187 841.9684 861.2480 873.6902 877.5113 909.6577 986.4171 990.8107 994.4883 999.7957 1001.5779 1003.8407 1021.4560 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