Gaussian 09 GINC-KIMIK2022 CBGUSER 000019021 EM64L-G09RevD.01 24-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 236.14269999999988 0 1 AuxInfo=1/0/N:17,9,8,12,13,14,15,11,10,16,18,7,4,6,5,3,1,2/E:(4,5)(6,7)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,16.1,17.1,18.1/rA:32O1O1O1N2NNNCCC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;s1s2;s4;;;s8;s8;s4s9;s10;s10;s12;s13;s5s14s15;s11;s3s6s7;s8;s8;s9;s9;s12;s13;s14;s15;s17;s17;s17;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-711.inp" -scrdir="/scratch/" chk=000019021.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000019021 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 4 4 5 6 6 7 7 7 8 8 8 8 9 9 9 10 10 11 12 12 13 13 14 14 15 15 17 17 17 5 5 18 6 11 16 18 30 18 31 32 9 10 19 20 11 21 22 12 13 17 14 23 15 24 16 25 16 26 27 28 29 1.2547 1.2549 1.2302 1.3494 1.299 1.4199 1.3852 1.0129 1.3829 1.0145 1.0145 1.5293 1.5091 1.0979 1.0973 1.5207 1.097 1.0954 1.386 1.386 1.5108 1.3948 1.0863 1.395 1.0863 1.3949 1.0871 1.3949 1.087 1.0932 1.0933 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 1 1 2 4 4 18 18 18 31 9 9 9 10 10 19 8 8 8 11 11 21 8 8 12 4 4 9 10 10 14 10 10 15 12 12 16 13 13 16 5 5 14 11 11 11 27 27 28 3 3 6 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 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 17 17 17 18 18 18 11 2 16 16 18 30 30 31 32 32 10 19 20 19 20 20 11 21 22 21 22 22 12 13 13 9 17 17 14 23 23 15 24 24 16 25 25 16 26 26 14 15 15 27 28 29 28 29 29 6 7 7 117.6646 122.0237 118.9913 118.985 118.7761 119.6338 121.5889 121.2243 121.6001 117.1756 112.9707 109.96 109.2921 109.232 109.4696 105.655 111.7554 110.3817 110.0052 108.5881 108.8549 107.1251 119.366 119.3505 121.2835 117.2595 125.2704 117.4475 119.3578 121.1441 119.498 119.3603 121.3226 119.316 120.0061 117.9666 122.0273 119.9943 117.9669 122.0389 119.9991 120.0028 119.9981 110.6037 109.7844 109.6991 108.4382 108.3492 109.94 125.0532 122.9216 112.0251 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 6 6 1 1 2 2 4 4 30 30 31 31 32 32 10 10 10 19 19 19 20 20 20 9 9 19 19 20 20 8 8 21 21 22 22 8 8 13 13 8 8 12 12 4 4 4 9 9 9 10 10 23 23 10 10 24 24 12 12 25 25 13 13 26 26 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 6 6 11 11 16 16 16 16 18 18 18 18 18 18 18 18 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 17 17 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 30 9 17 14 15 14 15 3 7 3 7 3 6 3 6 11 21 22 11 21 22 11 21 22 12 13 12 13 12 13 4 17 4 17 4 17 14 23 14 23 15 24 15 24 27 28 29 27 28 29 16 25 16 25 16 26 16 26 5 15 5 15 5 14 5 14 179.1909 -0.4144 -178.3157 -0.0966 0.0093 -179.9686 179.9867 0.0087 0.0055 -179.9628 179.6027 -0.3655 0.0028 179.9718 -179.9745 -0.0054 -62.1864 58.7708 176.7766 60.1283 -178.9146 -60.9087 175.6782 -63.3647 54.6412 -89.9624 89.9926 147.3164 -32.7287 32.0734 -147.9716 91.5994 -86.7622 -30.3944 151.244 -146.6981 34.9403 179.9713 0.1011 0.0173 -179.8529 -179.9598 0.4229 -0.0057 -179.623 179.8561 60.2308 -60.6829 -1.9278 -121.5531 117.5331 -0.0281 -179.9568 179.8443 -0.0844 0.005 -179.9621 179.63 -0.337 -179.9504 0.0276 -0.0246 179.9533 179.962 -0.0159 -0.0723 179.9497 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 192 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= 9316 NPrTT= 48006 LenC2= 8329 LenP2D= 27304. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.83D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00093 0.00125 0.00478 0.00882 0.01076 0.01229 0.01726 0.01885 0.01906 0.01941 0.01962 0.01996 0.02150 0.02157 0.02180 0.02186 0.02236 0.02301 0.02515 0.03825 0.04399 0.04756 0.05407 0.05552 0.05686 0.06986 0.07110 0.09462 0.09757 0.10053 0.12904 0.13860 0.14435 0.15174 0.15740 0.16000 0.16009 0.16031 0.16046 0.16104 0.16228 0.16870 0.21901 0.22197 0.22246 0.22445 0.23374 0.24055 0.24643 0.24773 0.25045 0.25054 0.25388 0.25659 0.26440 0.28156 0.28840 0.30970 0.31439 0.33900 0.33979 0.34130 0.34227 0.34282 0.34523 0.34536 0.35044 0.35152 0.35208 0.35309 0.35389 0.39672 0.41509 0.42485 0.43578 0.45240 0.45427 0.45789 0.45945 0.47025 0.47546 0.47801 0.48361 0.49221 0.57314 0.73666 0.78092 0.81395 0.90910 RFO step: Lambda=-3.56465862D-08. 1 2 3 0.00181830 0.00000219 0.00000000 0.00000850 0.00000843 0.00000843 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2.44111 2.44481 2.37337 2.61782 2.48888 2.79873 2.68344 1.94270 2.63934 1.92174 1.92365 2.93375 2.88682 2.09637 2.09734 2.86961 2.08617 2.09561 2.68452 2.69018 2.87435 2.66533 2.06647 2.65549 2.07293 2.66599 2.06578 2.67102 2.06558 2.08155 2.09662 2.09633 2.07646 2.16044 2.06305 2.05970 2.07059 2.12069 2.08940 2.03195 2.16962 2.07485 2.04539 1.91380 1.87732 1.89497 1.88462 1.83630 2.00027 1.92624 1.87566 1.88811 1.90242 1.86660 2.15109 2.06239 2.06937 2.01872 2.17868 2.08577 2.10775 2.10342 2.07172 2.12121 2.08145 2.08052 2.07774 2.11698 2.08844 2.06633 2.13106 2.08580 2.08321 2.07601 2.12396 1.93678 1.94853 1.95143 1.87077 1.87458 1.87786 2.17121 2.14935 1.96251 3.05338 -0.01198 3.14116 -0.00469 -0.00702 3.13816 3.13461 -0.00340 -0.11720 3.04050 2.94955 -0.17593 -0.03913 3.08659 2.97590 -0.18157 -1.15172 0.98486 3.01437 1.01797 -3.12864 -1.09913 3.00604 -1.14057 0.88894 -0.17663 2.99302 -2.35578 0.81387 1.94500 -1.16853 1.98154 -1.15604 -0.17557 2.97004 -2.19929 0.94632 -3.10732 0.06062 0.00611 -3.10914 3.10870 -0.02859 -0.00618 3.13973 3.13397 1.04818 -1.05667 -0.01203 -2.09781 2.08052 -0.00225 -3.13637 3.11347 -0.02065 0.00231 -3.13952 3.13959 -0.00223 -3.13968 -0.00178 -0.00544 3.13247 3.13967 0.00175 -0.00170 -3.13961 -0.00001 0.00000 0.00001 0.00004 0.00000 0.00001 0.00000 0.00000 0.00003 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00003 -0.00005 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00005 -0.00004 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 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00002 0.00002 -0.00003 -0.00001 -0.00004 0.00001 0.00004 0.00000 0.00002 0.00007 0.00004 0.00002 -0.00004 0.00006 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00005 0.00001 -0.00001 -0.00001 -0.00001 0.00007 -0.00005 0.00014 -0.00029 0.00004 -0.00002 -0.00008 0.00006 -0.00004 0.00005 0.00003 0.00001 -0.00005 0.00006 0.00006 -0.00010 0.00002 0.00005 -0.00003 -0.00001 0.00005 0.00010 -0.00015 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00002 -0.00005 0.00003 0.00002 -0.00004 0.00002 0.00003 0.00000 -0.00003 -0.00012 0.00002 0.00012 -0.00003 -0.00002 0.00002 0.00002 0.00015 -0.00017 -0.00023 -0.00064 -0.00010 0.00001 0.00097 0.00094 0.00101 0.00098 0.00041 0.00053 0.00084 0.00095 0.00021 0.00009 0.00079 0.00067 -0.00124 -0.00119 -0.00116 -0.00137 -0.00132 -0.00129 -0.00134 -0.00129 -0.00126 0.00199 0.00191 0.00214 0.00205 0.00210 0.00201 -0.00089 -0.00100 -0.00088 -0.00098 -0.00089 -0.00099 -0.00013 -0.00021 -0.00005 -0.00012 0.00007 0.00008 -0.00001 0.00000 0.00247 0.00258 0.00245 0.00259 0.00269 0.00256 0.00009 0.00009 0.00016 0.00016 0.00003 0.00006 0.00002 0.00005 -0.00010 -0.00007 -0.00010 -0.00007 0.00004 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00005 -0.00001 0.00002 0.00006 -0.00001 0.00007 0.00003 -0.00001 0.00002 -0.00004 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00002 0.00000 0.00004 0.00002 -0.00009 0.00011 -0.00019 0.00005 0.00001 0.00001 -0.00005 0.00005 -0.00004 0.00002 0.00000 0.00001 -0.00009 0.00007 -0.00002 0.00003 0.00000 0.00002 -0.00002 0.00003 0.00005 -0.00008 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00003 0.00004 -0.00002 -0.00002 -0.00002 0.00002 0.00000 -0.00010 0.00031 0.00002 -0.00006 0.00026 0.00027 0.00021 0.00021 0.00035 0.00015 -0.00005 -0.00025 0.00012 0.00032 -0.00017 0.00002 -0.00013 -0.00003 -0.00004 -0.00005 0.00005 0.00005 -0.00005 0.00005 0.00005 0.00008 -0.00004 0.00001 -0.00010 -0.00001 -0.00013 -0.00005 0.00003 -0.00011 -0.00004 -0.00018 -0.00010 -0.00013 -0.00006 -0.00001 0.00006 0.00009 0.00012 -0.00002 0.00001 -0.00068 -0.00070 -0.00069 -0.00076 -0.00078 -0.00077 0.00002 0.00005 -0.00005 -0.00003 0.00006 0.00009 0.00002 0.00005 0.00001 0.00001 -0.00001 -0.00002 -0.00005 -0.00005 -0.00008 -0.00008 -0.00001 0.00001 0.00001 0.00008 -0.00005 0.00001 0.00002 0.00000 0.00010 0.00003 0.00002 0.00010 -0.00001 0.00003 -0.00004 0.00006 0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00004 -0.00002 -0.00002 0.00007 0.00000 0.00001 -0.00001 0.00004 0.00010 -0.00014 0.00031 -0.00043 0.00015 0.00000 -0.00007 0.00001 0.00001 0.00001 0.00005 0.00001 -0.00004 -0.00003 0.00014 -0.00012 0.00005 0.00004 -0.00001 -0.00003 0.00008 0.00015 -0.00023 0.00002 0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00000 -0.00003 0.00003 0.00001 -0.00004 0.00003 0.00002 -0.00001 -0.00001 -0.00014 0.00000 0.00016 0.00001 -0.00004 0.00001 0.00001 0.00017 -0.00017 -0.00032 -0.00033 -0.00008 -0.00005 0.00124 0.00121 0.00122 0.00119 0.00076 0.00068 0.00079 0.00070 0.00034 0.00041 0.00061 0.00069 -0.00137 -0.00122 -0.00120 -0.00142 -0.00126 -0.00124 -0.00139 -0.00123 -0.00121 0.00207 0.00187 0.00215 0.00195 0.00208 0.00188 -0.00094 -0.00097 -0.00100 -0.00102 -0.00107 -0.00109 -0.00027 -0.00026 -0.00006 -0.00006 0.00016 0.00020 -0.00004 0.00001 0.00180 0.00188 0.00176 0.00183 0.00191 0.00179 0.00011 0.00013 0.00011 0.00013 0.00008 0.00015 0.00004 0.00010 -0.00009 -0.00006 -0.00011 -0.00008 -0.00001 -0.00004 -0.00007 -0.00010 2.44110 2.44482 2.37338 2.61790 2.48884 2.79874 2.68346 1.94270 2.63945 1.92176 1.92367 2.93385 2.88682 2.09640 2.09730 2.86967 2.08617 2.09559 2.68454 2.69017 2.87437 2.66531 2.06647 2.65550 2.07294 2.66600 2.06578 2.67100 2.06558 2.08159 2.09660 2.09631 2.07653 2.16043 2.06306 2.05970 2.07063 2.12079 2.08926 2.03226 2.16919 2.07499 2.04539 1.91373 1.87733 1.89498 1.88463 1.83635 2.00028 1.92620 1.87563 1.88825 1.90230 1.86665 2.15114 2.06238 2.06935 2.01880 2.17883 2.08554 2.10777 2.10344 2.07169 2.12122 2.08147 2.08048 2.07774 2.11695 2.08847 2.06633 2.13102 2.08583 2.08323 2.07601 2.12394 1.93664 1.94853 1.95159 1.87078 1.87454 1.87787 2.17122 2.14951 1.96234 3.05306 -0.01231 3.14108 -0.00473 -0.00578 3.13936 3.13583 -0.00221 -0.11644 3.04118 2.95034 -0.17522 -0.03880 3.08700 2.97651 -0.18088 -1.15309 0.98364 3.01317 1.01655 -3.12990 -1.10037 3.00465 -1.14180 0.88773 -0.17456 2.99489 -2.35363 0.81582 1.94709 -1.16665 1.98060 -1.15701 -0.17656 2.96901 -2.20035 0.94522 -3.10758 0.06035 0.00605 -3.10920 3.10885 -0.02839 -0.00621 3.13973 3.13577 1.05006 -1.05491 -0.01020 -2.09590 2.08231 -0.00214 -3.13624 3.11358 -0.02052 0.00239 -3.13937 3.13964 -0.00213 -3.13977 -0.00184 -0.00555 3.13238 3.13966 0.00171 -0.00176 -3.13971 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000011 0.009257 0.001818 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.858915e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 4 4 5 6 6 7 7 7 8 8 8 8 9 9 9 10 10 11 12 12 13 13 14 14 15 15 17 17 17 5 5 18 6 11 16 18 30 18 31 32 9 10 19 20 11 21 22 12 13 17 14 23 15 24 16 25 16 26 27 28 29 1.2918 1.2937 1.2559 1.3853 1.3171 1.481 1.42 1.028 1.3967 1.0169 1.018 1.5525 1.5276 1.1094 1.1099 1.5185 1.104 1.1089 1.4206 1.4236 1.521 1.4104 1.0935 1.4052 1.0969 1.4108 1.0932 1.4134 1.0931 1.1015 1.1095 1.1093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 1 1 2 4 4 18 18 18 31 9 9 9 10 10 19 8 8 8 11 11 21 8 8 12 4 4 9 10 10 14 10 10 15 12 12 16 13 13 16 5 5 14 11 11 11 27 27 28 3 3 6 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 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 17 17 17 18 18 18 11 2 16 16 18 30 30 31 32 32 10 19 20 19 20 20 11 21 22 21 22 22 12 13 13 9 17 17 14 23 23 15 24 24 16 25 25 16 26 26 14 15 15 27 28 29 28 29 29 6 7 7 118.9726 123.7839 118.2038 118.0123 118.636 121.5067 119.7138 116.422 124.3102 118.8799 117.1923 109.6527 107.5624 108.5735 107.981 105.212 114.6069 110.3656 107.4677 108.181 109.0008 106.9484 123.2485 118.1662 118.5664 115.6643 124.8292 119.506 120.765 120.5172 118.701 121.5363 119.2584 119.2048 119.0458 121.2942 119.6586 118.3917 122.1008 119.5075 119.3591 118.9469 121.6937 110.9693 111.6425 111.8089 107.1874 107.4053 107.5935 124.4012 123.1485 112.4435 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 6 6 1 1 2 2 4 4 30 30 31 31 32 32 10 10 10 19 19 19 20 20 20 9 9 19 19 20 20 8 8 21 21 22 22 8 8 13 13 8 8 12 12 4 4 4 9 9 9 10 10 23 23 10 10 24 24 12 12 25 25 13 13 26 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 6 6 11 11 16 16 16 16 18 18 18 18 18 18 18 18 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 17 17 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 18 30 9 17 14 15 14 15 3 7 3 7 3 6 3 6 11 21 22 11 21 22 11 21 22 12 13 12 13 12 13 4 17 4 17 4 17 14 23 14 23 15 24 15 24 27 28 29 27 28 29 16 25 16 25 16 26 16 26 5 15 5 15 5 14 5 174.9455 -0.6864 179.9752 -0.2685 -0.4022 179.8033 179.5997 -0.1949 -6.7152 174.2078 168.997 -10.0799 -2.242 176.8483 170.5066 -10.403 -65.9885 56.4285 172.7107 58.3253 -179.2577 -62.9755 172.2334 -65.3496 50.9326 -10.1201 171.4876 -134.9763 46.6314 111.4405 -66.9518 113.534 -66.2362 -10.0591 170.1707 -126.0099 54.2199 -178.0361 3.473 0.3501 -178.1408 178.1152 -1.6378 -0.3539 179.8931 179.5632 60.0565 -60.5427 -0.6891 -120.1959 119.2049 -0.1289 -179.7009 178.389 -1.1831 0.1322 -179.8811 179.8854 -0.1279 -179.8906 -0.1019 -0.3114 179.4772 179.8899 0.1004 -0.0971 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.14269999999988 AuxInfo=1/0/N:17,9,8,12,13,14,15,11,10,16,18,7,4,6,5,3,1,2/E:(4,5)(6,7)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,16.1,17.1,18.1/rA:32O1O1O1N2NNNCCC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;s1s2;s4;;;s8;s8;s4s9;s10;s10;s12;s13;s5s14s15;s11;s3s6s7;s8;s8;s9;s9;s12;s13;s14;s15;s17;s17;s17;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.195165 0.000000 5.991602 5.499454 0.000000 6.581756 6.172973 2.746942 0.000000 1.254712 1.254851 5.325833 5.767285 0.000000 7.076053 6.321764 2.321552 1.349375 6.165885 0.000000 7.685012 6.616601 2.296760 3.548882 6.791473 2.295198 0.000000 6.403823 6.403902 5.607835 3.261609 5.700998 4.429355 6.609515 0.000000 7.131977 7.132178 4.989523 2.410271 6.452538 3.655176 5.932417 1.529290 0.000000 4.923784 4.923916 4.930926 3.210358 4.191856 4.262705 6.165628 1.509142 2.533301 0.000000 7.263221 6.875613 4.042826 1.299015 6.423011 2.266261 4.559606 2.524891 1.520670 3.047382 0.000000 4.121833 4.721648 5.211232 3.996359 3.714222 5.101316 6.841952 2.499974 3.346493 1.385978 4.069238 0.000000 4.721611 4.122024 4.575025 3.198450 3.714323 3.859869 5.476587 2.499805 3.346579 1.386011 3.244141 2.415985 0.000000 2.727750 3.569939 5.148172 4.648272 2.437759 5.534029 6.892736 3.781668 4.573116 2.400430 5.019225 1.394837 2.789705 0.000000 3.569863 2.727752 4.502850 3.983136 2.437781 4.415861 5.539708 3.781768 4.573303 2.400659 4.377087 2.789872 1.395033 2.416023 0.000000 2.305980 2.306022 4.802159 4.642470 1.419938 5.230890 6.280568 4.281060 5.076533 2.771918 5.147049 2.416074 2.416075 1.394919 1.394891 0.000000 8.451773 7.783894 5.010449 2.497313 7.495948 2.798192 4.848523 3.368974 2.590946 4.110690 1.510827 5.320558 4.046128 6.275239 5.238538 6.240617 0.000000 6.750315 5.967429 1.230211 2.353536 5.915315 1.385191 1.382909 5.452264 4.762028 4.980259 3.528749 5.568463 4.477444 5.691791 4.629749 5.254317 4.182794 0.000000 6.978292 6.698342 6.138252 3.695708 6.150887 4.659184 6.803162 1.097901 2.165739 2.138793 2.774422 3.338582 2.632538 4.495161 3.999068 4.757168 3.118275 5.793933 0.000000 6.701429 6.982824 6.489350 4.213748 6.154704 5.449028 7.640098 1.097344 2.156795 2.141406 3.466137 2.633872 3.342659 4.001222 4.499771 4.760870 4.279039 6.436408 1.749215 0.000000 6.854917 7.131197 4.731764 2.533978 6.333022 3.864545 6.027726 2.170386 1.096967 2.785307 2.139917 3.154318 3.768278 4.325548 4.791802 5.021503 3.451243 4.748029 3.077425 2.519068 0.000000 8.177361 8.193040 5.891112 3.241618 7.512493 4.367028 6.652242 2.164435 1.095390 3.472883 2.142185 4.264687 4.297329 5.563229 5.588435 6.121352 2.684011 5.566485 2.506890 2.456763 1.763764 0.000000 4.773423 5.678123 5.833864 4.500398 4.584376 5.727685 7.570645 2.715355 3.417258 2.158285 4.450815 1.086261 3.403728 2.148869 3.876100 3.397035 5.738983 6.241397 3.678916 2.452215 3.021348 4.169975 0.000000 5.676637 4.771145 4.796371 3.174422 4.582687 3.610712 5.235033 2.718187 3.423889 2.160165 3.017257 3.404888 1.086251 3.875888 2.147085 3.395795 3.421310 4.414253 2.454707 3.684766 4.093891 4.235205 4.308548 0.000000 2.460715 3.946381 5.739661 5.491340 2.699001 6.398014 7.658486 4.632090 5.354765 3.373164 5.912253 2.132925 3.876264 1.087051 3.414364 2.176186 7.237216 6.439287 5.422783 4.674988 4.942889 6.301806 2.439528 4.962501 0.000000 3.946463 2.460908 4.666866 4.456316 2.699220 4.580032 5.336377 4.632053 5.355279 3.373310 4.912295 3.876365 2.133052 3.414382 1.086988 2.176228 5.564034 4.669407 4.673325 5.427562 5.662687 6.341843 4.962623 2.436685 4.336191 0.000000 8.992560 8.424508 6.010534 3.367767 8.066735 3.862893 5.941693 3.259744 2.617175 4.326151 2.154112 5.545161 4.456081 6.646000 5.768768 6.740506 1.093226 5.247097 2.832956 3.982834 3.603376 2.324052 5.836884 3.833543 7.590311 6.169954 0.000000 9.196463 8.507775 5.055768 2.832263 8.257037 2.815941 4.614454 4.340909 3.316339 5.057991 2.143830 6.186458 4.984946 7.102320 6.084478 7.058079 1.093270 4.126814 4.181411 5.207799 3.989849 3.281874 6.561616 4.381110 8.026980 6.352157 1.773814 0.000000 8.248159 7.322391 5.047850 2.833627 7.191134 2.821796 4.616164 3.677656 3.289835 4.160699 2.142818 5.467555 3.745239 6.271886 4.844582 6.010361 1.093362 4.124986 3.226378 4.675071 4.188647 3.554422 6.056891 2.904414 7.300880 4.982880 1.772895 1.790527 0.000000 7.870943 6.939824 3.220739 2.049016 6.882856 1.012920 2.470219 4.750665 3.982197 4.776617 2.468175 5.784471 4.275469 6.295177 4.944509 5.926383 2.393387 2.101118 4.764496 5.798057 4.402169 4.519893 6.421026 3.772251 7.219622 4.988588 3.483488 2.240254 2.254628 0.000000 7.826732 6.738293 2.582690 4.420083 7.001536 3.244363 1.014464 7.471079 6.827083 6.906740 5.506853 7.464250 6.185879 7.358911 6.058125 6.681599 5.859764 2.096684 7.709808 8.484077 6.837902 7.584094 8.205345 6.024891 8.044882 5.780479 6.952982 5.614238 5.612961 3.484645 0.000000 8.407004 7.204541 3.204697 3.818085 7.432724 2.469939 1.014511 6.765196 6.073663 6.477689 4.601020 7.315643 5.731972 7.479179 5.939117 6.842023 4.563402 2.100465 6.811156 7.826894 6.323713 6.684120 8.053908 5.301230 8.320928 5.671275 5.635596 4.227841 4.235886 2.210565 1.731609 0.000000 0.5182611 0.2844680 0.2068781 -14.03631 -14.02068 -10.02746 -9.95855 -9.94700 -9.92827 -9.92392 -9.92351 -9.92015 -9.91783 -9.91673 -9.91379 -9.91169 -1.13014 -0.98890 -0.95937 -0.93726 -0.84359 -0.82141 -0.78851 -0.76020 -0.71450 -0.70172 -0.68782 -0.64410 -0.59917 -0.57456 -0.56481 -0.56038 -0.53232 -0.51278 -0.48417 -0.47589 -0.47300 -0.45889 -0.44848 -0.43594 -0.43049 -0.41717 -0.41314 -0.40502 -0.39974 -0.39574 -0.38908 -0.36664 -0.36048 -0.34934 -0.33716 -0.32885 -0.32176 -0.31387 -0.30793 -0.25634 -0.24745 -0.24617 -0.24501 -0.22941 -0.22895 -0.21997 -0.20980 -0.20673 -0.11771 -0.05197 -0.04524 -0.02519 0.01986 0.02775 0.05608 0.07207 0.08416 0.08937 0.10026 0.10104 0.10601 0.11108 0.12400 0.13293 0.13802 0.14292 0.14629 0.15592 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7.435981 1.420017 1.396680 5.779993 4.810083 5.644672 3.612813 4.783346 6.817882 5.336157 7.232263 6.560826 4.274028 0.000000 7.091250 6.816791 6.528307 3.955997 6.260864 4.963173 7.232542 1.109354 2.190726 2.154981 2.832936 3.370185 2.717720 4.546163 4.082759 4.809214 2.966890 6.185756 0.000000 7.004254 6.841184 6.759219 4.386883 6.229059 5.660887 7.941972 1.109866 2.163748 2.147621 3.502786 3.234282 2.848687 4.431679 4.157197 4.780604 4.213364 6.710696 1.763122 0.000000 6.979744 7.603744 4.620052 2.445171 6.627500 3.827938 5.994227 2.195850 1.103953 2.881684 2.137941 2.878598 4.258496 4.231078 5.276662 5.242156 3.523024 4.684890 3.108029 2.537167 0.000000 8.292087 8.570184 5.815717 3.158292 7.750608 4.354072 6.655224 2.161823 1.108948 3.534253 2.152267 4.102133 4.690975 5.511690 5.966029 6.286025 2.852872 5.535042 2.511313 2.399421 1.778266 0.000000 4.837111 5.771580 3.636096 2.463774 4.654487 3.503304 5.288004 2.834152 2.666354 2.188959 2.813489 1.093528 3.444213 2.160213 3.931479 3.416641 4.128257 3.957637 3.700052 3.507105 2.270887 3.746057 0.000000 5.771511 4.834131 7.703670 5.690968 4.654486 6.638720 8.675637 2.709185 4.239616 2.180905 4.920116 3.438728 1.096948 3.919990 2.163842 3.416068 5.204175 7.600916 2.553164 2.815332 4.744564 4.799586 4.353360 0.000000 2.447110 3.983308 4.492423 4.584146 2.699444 5.142119 6.198355 4.778463 5.085324 3.458273 5.101850 2.187714 3.915982 1.093164 3.448604 2.170619 6.171255 5.093568 5.495528 5.340991 4.722167 6.175361 2.503616 5.012920 0.000000 3.973845 2.428382 8.132453 6.878627 2.690797 7.625111 9.245245 4.723258 6.071641 3.468876 6.509360 3.931072 2.191327 3.447019 1.093056 2.171289 6.940483 8.239124 4.817023 4.938613 6.307651 6.879852 5.024068 2.521522 4.335188 0.000000 8.558440 8.605805 6.094863 3.400880 7.924837 3.932783 6.080370 3.028811 2.679246 4.057749 2.173952 4.756996 4.869192 5.982689 6.072519 6.532843 1.101511 5.347739 2.441182 3.811455 3.736858 2.617946 4.631190 4.827568 6.702218 6.847428 0.000000 9.050717 9.475894 5.211931 2.883549 8.641247 2.889760 4.750503 4.268739 3.369493 5.102056 2.188452 5.363936 6.120065 6.532357 7.170875 7.331566 1.109485 4.257213 3.990347 5.131945 4.148396 3.380732 4.928405 6.302254 7.012679 8.039524 1.779479 0.000000 7.709552 7.957383 5.105726 2.888895 7.216822 2.901526 4.776386 3.679486 3.365085 4.091933 2.190414 4.405007 4.874539 5.381154 5.775733 5.978568 1.109332 4.221686 3.263248 4.718401 4.222992 3.797834 4.269076 5.102819 5.946652 6.570385 1.781848 1.790423 0.000000 7.876736 8.753853 3.263851 2.112908 7.765996 1.028034 2.501872 4.981738 4.080869 5.191960 2.575347 4.851370 6.274326 5.692697 6.956003 6.682083 2.502042 2.126142 5.030358 6.001794 4.448628 4.616978 4.254456 6.809223 5.843955 7.893569 3.599000 2.342317 2.367015 0.000000 8.277344 9.839738 2.540152 4.452236 8.701491 3.264551 1.016940 7.790621 6.854644 7.557183 5.582096 6.622147 8.622850 6.917405 8.868223 8.070127 5.976265 2.061292 8.122163 8.750426 6.737574 7.537880 5.869234 9.431164 6.482370 9.808923 7.077549 5.764431 5.750885 3.510999 0.000000 8.809258 10.042553 3.258482 3.936105 8.989393 2.563564 1.017952 7.182262 6.218108 7.197224 4.775857 6.556012 8.253207 7.099739 8.704874 8.163469 4.780990 2.142370 7.311451 8.189190 6.358519 6.758773 5.862534 8.904572 6.927960 9.626502 5.861189 4.385976 4.539973 2.313855 1.752240 0.000000 0.5448249 0.2128172 0.1648014 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= 201 201 202 202 202 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 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 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= 9316 NPrTT= 48006 LenC2= 8123 LenP2D= 26337. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.45D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 202 202 202 202 202 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -870.540145593018 -870.589790808887 -0.049645215870 -868.474330168731 2.115460640156 -870.797864171683 -2.323534002952 -870.936786442411 -0.138922270728 -870.686625116045 0.250161326365 -870.998726963012 -0.312101846967 -871.025849525819 -0.027122562806 -871.042870337261 -0.017020811442 -871.045712258449 -0.002841921189 -871.045794393205 -0.000082134756 -871.045804063177 -0.000009669972 -871.045603322190 0.000200740987 -871.045576169920 0.000027152269 -871.045608052998 -0.000031883077 -871.045608455465 -0.000000402468 -871.045609178509 -0.000000723044 -871.045609349539 -0.000000171030 -871.045609368016 -0.000000018477 -871.045609368976 -0.000000000960 -871.045609369071 -0.000000000095 -871.045609369109 -0.000000000038 -871.045609369 22 8.683206411115e+02 -4.636720926683e+03 1.596669237947e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.47285708e+00 -1.63042021e+00 -1.66029243e+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 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.032396081 -0.006868628 0.040325892 0.002666303 0.032339839 -0.041143559 -0.026008061 0.003379626 0.027935578 -0.010847641 -0.010132091 0.016230972 -0.000478438 0.000851216 0.000278872 0.006604236 -0.001569640 -0.008129117 0.011814775 0.008401257 -0.013078379 -0.008172569 -0.008116684 -0.005748789 0.009855585 0.013499153 0.005612789 0.026824011 -0.026300469 -0.000975092 0.001134062 -0.025628243 0.004929745 -0.012290698 0.004757156 0.007589982 -0.008467097 0.012618789 -0.008030565 -0.007257669 -0.008649181 0.018320310 0.008255225 0.008057849 -0.017846594 0.018567123 -0.015962060 0.000281695 -0.006350289 -0.000702746 0.004743786 0.008353716 0.018220101 -0.009345136 0.003515379 -0.000885096 -0.005991329 -0.000790704 -0.005406294 0.003835479 -0.003466657 0.001234605 0.004150956 0.003920062 -0.006304221 0.000039879 0.001242404 -0.004352051 0.003558252 0.004178189 -0.001281996 -0.003610115 -0.006146768 0.005034079 0.000478867 -0.005773116 0.005646386 -0.000408438 0.001783659 -0.003731261 -0.001763084 0.010342116 0.003748155 -0.002101140 0.001557518 0.004017117 -0.011494668 0.008931735 0.003713155 -0.009740297 -0.004256338 -0.001252652 0.004465430 0.003156030 0.001624827 -0.003372182 0.041143559 0.012076795 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -871.067737243216 -871.067907200413 -0.000169957197 -871.067906965528 0.000000234885 -871.067906018183 0.000000947345 -871.067847491938 0.000058526246 -871.067839210097 0.000008281840 -871.067847813045 -0.000008602948 -871.067848201315 -0.000000388270 -871.067848275252 -0.000000073937 -871.067848293294 -0.000000018042 -871.067848293890 -0.000000000597 -871.067848293989 -0.000000000098 -871.067848293995 -0.000000000006 -871.067848294 13 8.670826720405e+02 -4.522761997216e+03 1.540433000617e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13276 0.85883 0.99118 0.93038 1.31307 0.95225 1.02063 0.43798 0.26376 0.30881 1.13276 0.85884 0.99026 0.93073 1.08589 1.20739 0.99366 0.31810 0.40370 0.29673 1.13253 0.85919 0.97712 0.84085 1.05938 1.27913 1.04183 0.32673 0.44803 0.28731 1.15993 0.83007 0.90378 0.77766 0.92707 0.84521 1.09210 0.24655 -0.05672 0.24621 1.15967 0.83046 0.89538 0.64620 0.99209 0.96541 0.94865 0.18663 0.18152 0.16869 1.15916 0.83118 0.82991 0.70848 1.13067 0.93130 1.03608 0.39898 0.14177 0.25082 1.15909 0.83139 0.82062 0.72183 1.07735 0.97768 1.09564 0.35054 0.23761 0.37688 1.17426 0.81418 0.72244 0.66487 0.86104 0.90028 0.91212 0.08949 0.17722 0.18969 1.17426 0.81417 0.72169 0.68255 0.87923 0.88320 0.91529 0.15360 0.13071 0.18937 1.17446 0.81394 0.76127 0.42461 0.87693 0.84948 0.83204 -0.07179 -0.07053 -0.06871 1.17441 0.81418 0.76456 0.34485 0.81843 0.87817 0.84776 0.16639 -0.07276 0.07177 1.17437 0.81396 0.75104 0.60330 0.91402 0.85041 0.85287 0.12676 0.09731 0.20097 1.17437 0.81406 0.74995 0.56174 0.88946 0.87412 0.85522 0.04215 0.21025 0.17503 1.17439 0.81401 0.75548 0.56958 0.88386 0.88565 0.84158 0.10793 0.20397 0.15393 1.17438 0.81403 0.75362 0.56809 0.92070 0.84451 0.84975 0.15091 0.12681 0.17302 1.17439 0.81400 0.76770 0.36556 0.80258 0.86466 0.90753 -0.03191 -0.02076 -0.01600 1.17418 0.81433 0.72188 0.71939 0.91069 0.93648 0.88984 0.19783 0.27798 0.17227 1.17452 0.81457 0.79912 0.10237 0.81658 0.83809 0.82983 0.10229 0.12999 0.09099 0.51177 0.27296 0.50866 0.24893 0.50987 0.23679 0.51084 0.27595 0.50902 0.18669 0.51526 0.24551 0.50616 0.20094 0.50745 0.20946 0.50926 0.24011 0.50485 0.25882 0.50431 0.25294 0.49614 0.21448 0.48689 0.16645 0.49401 0.20452 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O N N N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.209632 -0.218047 -0.252101 0.028150 0.025311 -0.418349 -0.648636 -0.505583 -0.544069 0.478281 0.192233 -0.385016 -0.346349 -0.390372 -0.375820 0.372244 -0.814862 0.301660 0.215275 0.242408 0.253338 0.213205 0.304284 0.239234 0.292897 0.283095 0.250627 0.236331 0.242753 0.289373 0.346662 0.301477 0.00000 3.70826211e+00 -1.07359725e+00 -1.71063577e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.4255 -2.7288 -4.3480 10.7327 -110.9906 -88.2058 -112.7384 16.6180 -13.6420 -2.7933 -7.0123 15.7725 -8.7601 16.6180 -13.6420 -2.7933 236.8310 71.7072 -15.8608 66.4323 36.5815 -3.4036 -19.5386 -11.9175 -12.1198 -12.0791 -5659.6988 -1765.6337 -794.0689 96.5924 -640.4271 -53.0087 -263.3070 -445.6653 -367.1539 -980.4256 -1057.0135 -488.4160 -111.1643 -96.1441 -126.1409 0 -871.0678483 9.892E-9 1.363E-5 -5.2134975,11.7264381,-6.5129406,12.3551107,-10.1425189,-2.076737 C01 [X(C11H14N4O3)] 3.7082621 -1.0735973 -1.7106358 @ 0.000004096 -0.000001425 0.000005590 -0.000001401 -0.000000214 0.000016401 -0.000002688 -0.000014476 0.000010823 -0.000025421 -0.000046926 -0.000006901 -0.000010335 0.000008456 0.000015303 0.000031388 0.000026037 -0.000002361 0.000008200 0.000046384 -0.000007665 -0.000030427 -0.000013757 -0.000026846 0.000023451 0.000001682 0.000007471 0.000003093 -0.000024587 -0.000009414 0.000012662 0.000032853 0.000011158 -0.000010451 0.000012135 0.000005402 0.000009192 0.000005675 0.000009165 0.000014695 -0.000005007 0.000016046 -0.000010204 0.000021681 0.000006181 0.000000894 -0.000010411 -0.000002466 -0.000003904 0.000007576 -0.000008439 -0.000005768 -0.000027762 -0.000000424 0.000001907 0.000005049 -0.000004797 0.000005560 0.000006561 -0.000003161 -0.000000053 -0.000005104 -0.000004658 -0.000002175 -0.000000885 -0.000014341 0.000003897 -0.000001774 0.000003350 -0.000007084 0.000002086 -0.000001508 0.000005659 -0.000001120 0.000006455 -0.000003380 -0.000001160 0.000006214 -0.000010862 -0.000009163 -0.000008900 -0.000007595 -0.000003470 -0.000009042 0.000002522 -0.000006599 -0.000006626 -0.000003894 0.000017081 0.000000262 0.000008903 0.000012049 0.000005980 -0.000000480 -0.000031465 -0.000008253 236.14269999999988 AuxInfo=1/0/N:17,9,8,12,13,14,15,11,10,16,18,7,4,6,5,3,1,2/E:(4,5)(6,7)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,16.1,17.1,18.1/rA:32O1O1O1N2NNNCCC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;s1s2;s4;;;s8;s8;s4s9;s10;s10;s12;s13;s5s14s15;s11;s3s6s7;s8;s8;s9;s9;s12;s13;s14;s15;s17;s17;s17;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000019021 EM64L-G09RevD.01 24-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H14N4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.14269999999988 0 1 AuxInfo=1/0/N:17,9,8,12,13,14,15,11,10,16,18,7,4,6,5,3,1,2/E:(4,5)(6,7)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,16.1,17.1,18.1/rA:32O1O1O1N2NNNCCC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;s1s2;s4;;;s8;s8;s4s9;s10;s10;s12;s13;s5s14s15;s11;s3s6s7;s8;s8;s9;s9;s12;s13;s14;s15;s17;s17;s17;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2104.inp" -scrdir="/scratch/" chk=000019021-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 000019021 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000112 0.000037 0.046457 0.015640 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.199868e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1244.1784753787 208 488 208 66 66 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 0 236.14269999999988 AuxInfo=1/0/N:17,9,8,12,13,14,15,11,10,16,18,7,4,6,5,3,1,2/E:(4,5)(6,7)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,16.1,17.1,18.1/rA:32O1O1O1N2NNNCCC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;s1s2;s4;;;s8;s8;s4s9;s10;s10;s12;s13;s5s14s15;s11;s3s6s7;s8;s8;s9;s9;s12;s13;s14;s15;s17;s17;s17;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.280584 0.000000 6.650904 8.263255 0.000000 6.893669 7.823226 2.802345 0.000000 1.291777 1.293740 7.030387 6.751406 0.000000 7.315180 8.366526 2.368346 1.385292 7.292338 0.000000 8.111128 9.504274 2.333763 3.621744 8.390772 2.341262 0.000000 6.552727 6.523566 5.931607 3.496000 5.828980 4.689169 6.962462 0.000000 7.222734 7.604403 5.008719 2.402703 6.728328 3.695914 6.008428 1.552472 0.000000 5.044368 5.041158 5.625553 3.735713 4.303087 4.796874 6.840934 1.527640 2.628956 0.000000 7.280370 7.837854 4.111346 1.317060 6.903857 2.328354 4.669118 2.584450 1.518533 3.246025 0.000000 4.194464 4.811535 4.536618 3.282075 3.785722 4.248963 6.033132 2.594494 3.030545 1.420585 3.330407 0.000000 4.801709 4.178689 6.815584 5.056836 3.774024 5.990682 7.929555 2.532458 3.920765 1.423585 4.503252 2.445141 0.000000 2.784714 3.654499 4.930811 4.367182 2.496501 5.086438 6.484333 3.882515 4.439653 2.461134 4.605466 1.410435 2.823043 0.000000 3.653218 2.774363 7.102037 5.832044 2.493509 6.623870 8.293285 3.842503 5.094708 2.468580 5.521146 2.838314 1.405226 2.466451 0.000000 2.381273 2.380543 6.254604 5.523898 1.481023 6.213884 7.622071 4.348179 5.280760 2.822065 5.541131 2.431414 2.421021 1.410780 1.413441 0.000000 8.134058 8.440900 5.086955 2.517243 7.645371 2.857039 4.979006 3.275788 2.625773 4.044154 1.521041 4.417184 5.016450 5.592245 6.080670 6.307539 0.000000 7.209596 8.594607 1.255934 2.412666 7.435981 1.420017 1.396680 5.779993 4.810083 5.644672 3.612813 4.783345 6.817882 5.336157 7.232263 6.560825 4.274028 0.000000 7.091250 6.816791 6.528307 3.955997 6.260865 4.963172 7.232541 1.109354 2.190725 2.154981 2.832936 3.370185 2.717720 4.546163 4.082759 4.809214 2.966890 6.185755 0.000000 7.004254 6.841184 6.759219 4.386883 6.229060 5.660887 7.941971 1.109866 2.163748 2.147622 3.502786 3.234282 2.848688 4.431679 4.157197 4.780604 4.213364 6.710696 1.763122 0.000000 6.979744 7.603745 4.620052 2.445171 6.627501 3.827937 5.994227 2.195850 1.103954 2.881685 2.137941 2.878598 4.258497 4.231079 5.276662 5.242156 3.523023 4.684889 3.108029 2.537168 0.000000 8.292087 8.570183 5.815717 3.158292 7.750608 4.354071 6.655224 2.161823 1.108948 3.534253 2.152266 4.102133 4.690975 5.511690 5.966028 6.286025 2.852872 5.535042 2.511313 2.399420 1.778266 0.000000 4.837111 5.771579 3.636097 2.463774 4.654487 3.503304 5.288005 2.834152 2.666354 2.188958 2.813489 1.093527 3.444213 2.160213 3.931478 3.416640 4.128257 3.957637 3.700052 3.507105 2.270887 3.746056 0.000000 5.771511 4.834131 7.703670 5.690967 4.654486 6.638719 8.675636 2.709185 4.239615 2.180905 4.920116 3.438728 1.096948 3.919989 2.163842 3.416068 5.204175 7.600915 2.553164 2.815333 4.744564 4.799586 4.353359 0.000000 2.447110 3.983309 4.492423 4.584146 2.699444 5.142119 6.198355 4.778464 5.085324 3.458273 5.101850 2.187714 3.915983 1.093165 3.448604 2.170619 6.171256 5.093567 5.495529 5.340992 4.722168 6.175361 2.503616 5.012920 0.000000 3.973845 2.428382 8.132453 6.878626 2.690797 7.625110 9.245244 4.723258 6.071640 3.468875 6.509360 3.931072 2.191326 3.447018 1.093056 2.171289 6.940483 8.239123 4.817023 4.938613 6.307651 6.879851 5.024067 2.521522 4.335188 0.000000 8.558440 8.605805 6.094863 3.400880 7.924837 3.932782 6.080369 3.028811 2.679246 4.057750 2.173952 4.756996 4.869192 5.982690 6.072518 6.532843 1.101511 5.347738 2.441182 3.811455 3.736858 2.617946 4.631190 4.827567 6.702218 6.847427 0.000000 9.050717 9.475894 5.211931 2.883549 8.641248 2.889760 4.750503 4.268740 3.369494 5.102057 2.188453 5.363937 6.120066 6.532358 7.170875 7.331567 1.109485 4.257213 3.990347 5.131945 4.148396 3.380733 4.928406 6.302254 7.012680 8.039523 1.779478 0.000000 7.709552 7.957382 5.105726 2.888896 7.216822 2.901525 4.776386 3.679486 3.365085 4.091933 2.190415 4.405007 4.874539 5.381154 5.775732 5.978567 1.109332 4.221686 3.263248 4.718400 4.222992 3.797834 4.269076 5.102818 5.946652 6.570384 1.781847 1.790423 0.000000 7.876736 8.753853 3.263851 2.112908 7.765997 1.028034 2.501872 4.981739 4.080869 5.191960 2.575347 4.851370 6.274326 5.692698 6.956003 6.682083 2.502042 2.126142 5.030358 6.001794 4.448628 4.616978 4.254456 6.809223 5.843955 7.893569 3.598999 2.342317 2.367015 0.000000 8.277344 9.839739 2.540152 4.452237 8.701492 3.264551 1.016941 7.790622 6.854644 7.557183 5.582097 6.622147 8.622851 6.917406 8.868223 8.070127 5.976265 2.061293 8.122163 8.750427 6.737574 7.537880 5.869235 9.431164 6.482370 9.808923 7.077549 5.764432 5.750885 3.511000 0.000000 8.809257 10.042553 3.258481 3.936106 8.989393 2.563564 1.017952 7.182263 6.218108 7.197224 4.775857 6.556012 8.253207 7.099739 8.704874 8.163469 4.780991 2.142371 7.311451 8.189190 6.358519 6.758773 5.862534 8.904572 6.927960 9.626502 5.861189 4.385977 4.539974 2.313855 1.752239 0.000000 C11H14N4O3 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 0 236.14269999999988 AuxInfo=1/0/N:17,9,8,12,13,14,15,11,10,16,18,7,4,6,5,3,1,2/E:(4,5)(6,7)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,16.1,17.1,18.1/rA:32O1O1O1N2NNNCCC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;s1s2;s4;;;s8;s8;s4s9;s10;s10;s12;s13;s5s14s15;s11;s3s6s7;s8;s8;s9;s9;s12;s13;s14;s15;s17;s17;s17;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5448249 0.2128172 0.1648014 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= 9316 NPrTT= 48006 LenC2= 8123 LenP2D= 26337. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.45D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 202 202 202 202 202 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -870.562073755310 -870.603695086577 -0.041621331267 -868.345213233193 2.258481853384 -870.772183078338 -2.426969845145 -870.878900057622 -0.106716979284 -870.777177575401 0.101722482221 -871.002223863867 -0.225046288467 -871.058444544679 -0.056220680812 -871.065598529932 -0.007153985252 -871.067633456022 -0.002034926090 -871.067688545375 -0.000055089353 -871.067725313684 -0.000036768310 -871.067731688108 -0.000006374424 -871.067746615988 -0.000014927879 -871.067752183336 -0.000005567348 -871.067903005312 -0.000150821977 -871.067902742075 0.000000263238 -871.067903016571 -0.000000274496 -871.067902884993 0.000000131578 -871.067903242258 -0.000000357265 -871.067903258811 -0.000000016553 -871.067903259164 -0.000000000353 -871.067903259160 0.000000000004 -871.067903259160 0.000000000000 -871.067903259 24 8.670825149441e+02 -4.522761919082e+03 1.540433025500e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 939524096 MDV= 703135135 LenX= 703135135 LenY= 703091430 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= 21736 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= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811796. 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= 21736 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= 9.47D-15 1.01D-09 XBig12= 5.26D+02 1.04D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.47D-15 1.01D-09 XBig12= 3.59D+02 6.28D+00. 96 vectors produced by pass 2 Test12= 9.47D-15 1.01D-09 XBig12= 1.03D+00 1.27D-01. 96 vectors produced by pass 3 Test12= 9.47D-15 1.01D-09 XBig12= 9.73D-04 3.28D-03. 71 vectors produced by pass 4 Test12= 9.47D-15 1.01D-09 XBig12= 1.41D-07 3.61D-05. 13 vectors produced by pass 5 Test12= 9.47D-15 1.01D-09 XBig12= 1.13D-11 4.25D-07. 3 vectors produced by pass 6 Test12= 9.47D-15 1.01D-09 XBig12= 2.22D-15 4.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 471 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.082 4.907 201.597 -7.377 11.037 108.559 332.503 -0.874 433.362 -41.978 61.990 217.003 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2031.500S 2017-04-24T23:39:38.000+02:00 -18.78958 -18.78929 -18.73341 -14.20031 -14.06476 -14.04359 -14.02823 -10.03659 -9.96558 -9.95670 -9.93979 -9.93060 -9.92718 -9.92524 -9.92493 -9.92492 -9.91865 -9.91756 -1.09812 -0.97396 -0.94244 -0.92425 -0.84149 -0.80993 -0.78584 -0.74885 -0.70745 -0.69659 -0.68120 -0.64183 -0.59906 -0.57153 -0.56129 -0.55058 -0.52588 -0.51590 -0.48728 -0.47462 -0.45776 -0.45703 -0.44674 -0.43389 -0.42525 -0.41733 -0.40858 -0.40728 -0.39322 -0.39101 -0.38497 -0.36937 -0.35587 -0.35006 -0.34118 -0.32939 -0.32439 -0.31731 -0.30965 -0.25912 -0.24672 -0.24582 -0.24313 -0.23786 -0.23289 -0.22762 -0.21591 -0.20925 -0.12774 -0.05703 -0.05304 -0.03781 0.00956 0.01658 0.05591 0.06609 0.07757 0.08116 0.08803 0.09511 0.09899 0.10751 0.12055 0.12356 0.12754 0.13640 0.14452 0.14582 0.15258 0.15948 0.16415 0.16807 0.17491 0.17978 0.18270 0.19191 0.21511 0.22313 0.22726 0.23388 0.24641 0.25420 0.27105 0.27863 0.28343 0.29127 0.29980 0.31197 0.31289 0.32332 0.32681 0.33184 0.33429 0.34231 0.34910 0.35304 0.35927 0.37473 0.37905 0.39143 0.39726 0.40221 0.41708 0.42044 0.43425 0.44002 0.44387 0.45244 0.45532 0.46322 0.47040 0.48188 0.49909 0.50107 0.51975 0.52546 0.54720 0.55133 0.56187 0.57032 0.58121 0.58444 0.60089 0.61607 0.63242 0.65706 0.67645 0.68600 0.69109 0.71222 0.73572 0.74283 0.75344 0.76692 0.77557 0.79310 0.82520 0.82951 0.85621 0.87002 0.87274 0.89584 0.89884 0.91434 0.92682 0.93019 0.96451 0.96945 0.98330 1.02187 1.03126 1.03901 1.05100 1.06136 1.09227 1.10297 1.11527 1.13147 1.19549 1.22796 1.25345 1.28901 1.31496 1.33913 1.38308 1.39371 1.43664 1.45714 1.49223 1.55239 1.65683 1.74880 22.28219 22.34428 22.45315 22.53197 22.56142 22.59108 22.60977 22.62880 22.66709 22.71178 22.76576 31.35259 31.41935 31.43878 31.51436 41.45876 41.54077 41.56286 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O N N N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.209619 -0.218045 -0.252149 0.028207 0.025278 -0.418353 -0.648614 -0.505527 -0.543904 0.478252 0.191984 -0.385087 -0.346337 -0.390371 -0.375840 0.372318 -0.814851 0.301719 0.215281 0.242398 0.253290 0.213189 0.304264 0.239223 0.292925 0.283098 0.250636 0.236346 0.242769 0.289378 0.346658 0.301483 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 O O O N N N N C C C C C C C C C C C -0.209619 -0.218045 -0.252149 0.028207 0.025278 -0.128975 -0.000473 -0.047848 -0.077424 0.478252 0.191984 -0.080823 -0.107113 -0.097446 -0.092742 0.372318 -0.085100 0.301719 0.00000 2.98176527e+00 2.46521591e+00 1.69139623e+00 1.88082231e+02 4.90712190e+00 2.01597117e+02 -7.37689069e+00 1.10373657e+01 1.08559006e+02 -4.4216 -0.0005 -0.0001 0.0005 4.8467 8.1021 17.5984 21.1949 36.3344 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 17.4558 21.1487 36.2630 48.8891 70.2865 92.2571 104.6573 111.9109 126.3059 163.3726 208.7255 239.0803 272.5316 276.8887 290.1742 311.9618 361.6345 367.7280 410.2676 439.8037 461.9366 470.9181 500.9189 504.9848 531.8070 552.3483 582.6571 597.8515 623.1238 629.5108 668.7632 710.8849 715.3812 733.3343 780.9878 801.7190 841.2017 862.4352 913.5989 928.9166 940.3146 987.2012 997.9389 1001.8484 1010.5983 1020.9013 1034.0135 1048.2805 1094.6930 1110.3877 1127.1538 1182.8895 1192.0507 1204.1113 1223.4346 1226.6336 1271.7328 1295.3576 1309.8419 1331.5283 1348.8890 1365.3903 1385.6932 1400.8245 1420.1671 1449.1521 1451.3739 1466.3184 1476.6311 1486.6225 1500.0061 1593.9580 1603.0778 1609.4777 1613.0162 1682.5232 2954.1756 2962.2077 2983.7638 3006.8080 3024.6198 3067.5712 3097.5262 3126.5594 3161.6097 3181.2331 3184.6199 3421.4609 3537.9520 3694.1775 5.4622 6.9615 6.5849 3.6706 5.8803 5.2753 4.4903 1.8946 1.9883 4.3046 2.6887 4.6220 3.3579 3.2320 1.7062 3.5179 2.7197 4.5086 2.9190 2.5227 1.9643 2.9999 1.8492 1.9173 2.6023 3.1437 2.4668 4.2909 4.9667 5.7656 4.9660 7.7212 3.4670 5.7328 3.0549 6.8344 1.5568 1.3192 1.8159 2.4843 2.0129 1.3694 1.7601 2.1343 1.7336 1.6094 3.3915 2.3126 3.1882 1.8899 1.7029 1.4990 1.5405 2.0646 1.2259 3.7823 2.5806 2.3437 1.3853 1.6526 1.7610 4.9731 1.2382 6.1147 2.8485 1.1481 1.1857 1.1029 1.0495 2.2934 1.5069 7.3547 1.3365 5.7450 5.3452 5.3323 1.0399 1.0604 1.0660 1.0986 1.0975 1.0959 1.0948 1.0904 1.0909 1.0942 1.0959 1.0750 1.0459 1.1036 0.0010 0.0018 0.0051 0.0052 0.0171 0.0265 0.0290 0.0140 0.0187 0.0677 0.0690 0.1557 0.1469 0.1460 0.0846 0.2017 0.2096 0.3592 0.2895 0.2875 0.2470 0.3920 0.2734 0.2881 0.4336 0.5651 0.4934 0.9036 1.1362 1.3462 1.3086 2.2990 1.0454 1.8164 1.0978 2.5882 0.6491 0.5781 0.8930 1.2630 1.0486 0.7863 1.0328 1.2622 1.0432 0.9883 2.1364 1.4973 2.2510 1.3729 1.2747 1.2358 1.2897 1.7637 1.0811 3.3531 2.4590 2.3170 1.4003 1.7263 1.8878 5.4625 1.4009 7.0696 3.3849 1.4205 1.4715 1.3972 1.3483 2.9862 1.9976 11.0096 2.0237 8.7682 8.1940 8.8938 5.3473 5.4822 5.5914 5.8521 5.9156 6.0758 6.1888 6.2799 6.4245 6.5245 6.5483 7.4143 7.7131 8.8735 2.8169 9.4446 1.9708 8.1734 0.1621 2.5290 6.1187 1.5396 3.0055 1.8126 0.3381 1.7062 1.4425 1.4718 14.0419 4.0625 3.4715 18.6349 0.8780 7.4577 162.3802 15.7625 123.1705 23.0775 25.4422 24.6420 38.9195 9.9638 5.5787 9.2370 19.8808 22.8808 13.2421 10.8493 4.1089 11.3393 28.0850 10.6622 12.0074 7.0449 20.9566 2.7685 7.2017 1.0410 5.3464 4.1090 3.1971 23.8496 19.9281 88.7106 20.0312 60.8605 117.4529 13.8328 2.5442 250.8922 32.2340 300.4862 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