Gaussian 09 GINC-KIMIK2028 CBGUSER 000213552 EM64L-G09RevD.01 16-Nov-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 232.15069999999992 0 1 AuxInfo=1/0/N:13,14,8,9,18,17,16,15,12,11,6,10,7,5,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,16.1,17.1/rA:34OO1O1NNCC3CCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1;s2s4s6;s4;s4;s3s5s6;s1;s5s11;s8;s9;s11;s12;s15;s16s17;s6;s8;s8;s9;s9;s5;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14428.inp" -scrdir="/scratch/" chk=000213552.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 000213552 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 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 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 11 11 12 13 13 13 14 14 14 15 15 16 16 17 17 18 6 11 7 10 7 8 9 10 12 24 7 10 19 13 20 21 14 22 23 12 15 16 25 26 27 28 29 30 17 31 18 32 18 33 34 1.4416 1.3944 1.2209 1.2121 1.3856 1.492 1.4856 1.4027 1.4214 1.0206 1.5484 1.5371 1.1201 1.5264 1.1192 1.1114 1.5275 1.1166 1.1141 1.4171 1.3937 1.4011 1.0948 1.0995 1.0964 1.0974 1.0971 1.0966 1.3998 1.0879 1.3996 1.0884 1.3982 1.0893 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 6 7 7 8 10 10 12 1 1 1 7 7 10 2 2 4 4 4 4 13 13 20 4 4 4 14 14 22 3 3 5 1 1 12 5 5 11 8 8 8 25 25 26 9 9 9 28 28 29 11 11 17 12 12 18 15 15 18 16 16 17 1 4 4 4 5 5 5 6 6 6 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 11 8 9 9 12 24 24 7 10 19 10 19 19 4 6 6 13 20 21 20 21 21 14 22 23 22 23 23 5 6 6 12 15 15 11 16 16 25 26 27 26 27 27 28 29 30 29 30 30 17 31 31 18 32 32 18 33 33 17 34 34 115.2822 118.6125 123.9974 117.3204 121.3981 119.1939 119.1799 109.4944 113.6039 101.9982 110.1338 112.139 109.2838 121.5997 121.04 117.3472 111.6589 108.3747 108.629 109.7952 111.0125 107.2315 111.4163 109.7561 108.8191 110.7547 110.131 105.7932 120.808 123.0719 116.09 121.1677 116.8088 121.9185 118.3657 122.6908 118.9253 112.5014 111.1144 110.8384 107.2818 107.7223 107.1397 111.8274 112.2291 110.9764 106.6527 107.4756 107.4074 118.2506 120.1415 121.6069 119.2789 120.5302 120.1908 120.5895 119.4509 119.9588 121.0289 119.2353 119.7358 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 11 11 11 6 6 8 8 9 9 7 7 7 9 9 9 7 7 7 8 8 8 12 12 24 24 10 10 24 24 1 1 10 10 19 19 1 1 7 7 19 19 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 1 1 15 15 1 1 12 12 5 5 11 11 11 11 31 31 12 12 32 32 15 15 33 33 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 6 6 6 11 11 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 7 7 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 7 10 19 12 15 2 6 2 6 13 20 21 13 20 21 14 22 23 14 22 23 3 6 3 6 11 16 11 16 2 4 2 4 2 4 3 5 3 5 3 5 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 5 16 5 16 17 31 17 31 18 32 18 32 18 33 18 33 17 34 17 34 16 34 16 34 -79.5197 44.0655 161.5376 -30.7237 152.9342 -0.3497 -179.0483 -177.2273 4.0741 -96.1481 24.9075 141.0994 80.9383 -158.0061 -41.8141 -88.6187 34.4282 149.7639 94.4665 -142.4865 -27.1508 -175.6384 2.4257 9.895 -172.0409 12.6469 -168.9198 -172.8857 5.5476 113.0369 -68.2568 -12.5681 166.1382 -134.4991 44.2072 147.5327 -30.4831 -89.2313 92.7529 34.377 -143.6388 -60.3429 59.9656 178.9784 179.4312 -60.2603 58.7525 61.0382 -178.6533 -59.6405 -59.115 60.6983 -179.1156 178.4107 -61.776 58.4101 61.7373 -178.4494 -58.2633 1.5674 -176.9262 177.7207 -0.7728 176.2862 -3.3584 -0.0262 -179.6709 -177.4852 2.4308 0.9397 -179.1443 0.6511 -179.6847 -179.7098 -0.0455 -0.3368 179.7327 179.7469 -0.1836 -0.4786 179.4516 179.8588 -0.211 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 204 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 9044 LenP2D= 29667. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.20D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00222 0.00390 0.00402 0.00412 0.00618 0.00804 0.00897 0.01455 0.01678 0.01819 0.01899 0.01979 0.02084 0.02094 0.02100 0.02105 0.02118 0.02136 0.02514 0.03118 0.03595 0.04133 0.04178 0.05267 0.05428 0.05520 0.05549 0.05611 0.05697 0.05926 0.06826 0.08178 0.09335 0.09547 0.12640 0.12989 0.15257 0.15831 0.15962 0.15991 0.16000 0.16000 0.16000 0.16005 0.16008 0.16031 0.16099 0.16554 0.18928 0.21384 0.21966 0.22005 0.22303 0.22784 0.23879 0.24199 0.24543 0.24793 0.25072 0.26206 0.26783 0.28125 0.29636 0.29969 0.31503 0.31633 0.31787 0.32239 0.32310 0.32595 0.33259 0.33722 0.33849 0.34008 0.34064 0.34086 0.34147 0.34329 0.34831 0.34909 0.35037 0.35089 0.38113 0.39328 0.41273 0.41801 0.42735 0.44213 0.44469 0.45671 0.45858 0.46162 0.47539 0.49909 0.80855 0.97029 RFO step: Lambda=-6.01920767D-07. 1 2 3 0.00223381 0.00000227 0.00000000 0.00000115 0.00000070 0.00000070 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 2.82069 2.67543 2.40459 2.38254 2.60986 2.80753 2.80416 2.61916 2.67744 1.93418 2.93820 2.90767 2.07864 2.91610 2.08437 2.08973 2.91885 2.08243 2.09117 2.68309 2.65485 2.66897 2.08931 2.08450 2.08869 2.08770 2.08752 2.08889 2.67237 2.06775 2.66903 2.07195 2.67333 2.06856 2.06868 1.99796 2.05646 2.17472 2.05152 2.16441 2.03292 2.08398 1.92213 1.97071 1.82452 1.91119 1.95838 1.87598 2.14665 2.09683 2.03954 1.95943 1.87873 1.88170 1.91470 1.93465 1.89251 1.97188 1.90946 1.87326 1.93801 1.91445 1.85182 2.15647 2.12489 2.00178 2.09305 2.07635 2.11192 2.06504 2.13483 2.08246 1.94655 1.92147 1.92358 1.89479 1.88586 1.89024 1.94193 1.94184 1.92434 1.87966 1.88555 1.88849 2.08394 2.07676 2.12247 2.09324 2.08894 2.10101 2.09539 2.08892 2.09886 2.09933 2.08707 2.09679 -1.33663 0.80577 2.83953 -0.54011 2.66647 -0.00407 3.11750 -3.11115 0.01041 -1.55375 0.55520 2.59356 1.55581 -2.61843 -0.58007 -1.66735 0.50124 2.50321 1.50866 -2.60594 -0.60397 -3.10596 0.04530 0.10220 -3.02973 0.25161 -2.93450 -2.95837 0.13870 1.83185 -1.29032 -0.34512 2.81589 -2.42673 0.73429 2.58870 -0.56236 -1.54601 1.58611 0.58570 -2.56536 -1.02463 1.07985 -3.11928 -3.11272 -1.00823 1.07581 1.08095 -3.09776 -1.01371 -1.01316 1.08287 -3.10493 3.11714 -1.07001 1.02538 1.07592 -3.11123 -1.01584 0.01027 -3.08817 3.08552 -0.01291 3.07916 -0.05676 0.00328 -3.13264 -3.08393 0.05723 0.01271 -3.12932 0.00653 -3.14102 -3.14089 -0.00526 -0.00308 3.14061 3.13895 -0.00054 -0.00666 3.13282 3.14093 -0.00277 -0.00010 0.00003 0.00027 0.00029 0.00002 0.00005 -0.00006 -0.00012 -0.00009 0.00004 0.00007 0.00005 -0.00004 0.00002 -0.00001 0.00001 0.00008 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00003 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00007 -0.00009 0.00002 0.00006 -0.00007 0.00001 -0.00003 0.00005 -0.00001 -0.00003 -0.00001 0.00004 0.00012 0.00007 -0.00019 0.00003 -0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00006 -0.00005 -0.00002 -0.00001 0.00000 0.00001 0.00004 0.00001 -0.00005 -0.00003 0.00005 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00002 -0.00003 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00004 -0.00003 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00004 0.00002 0.00001 0.00003 0.00000 0.00003 0.00000 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00003 -0.00005 0.00004 -0.00004 0.00000 0.00001 -0.00002 0.00000 0.00005 0.00002 0.00003 0.00000 0.00001 -0.00002 -0.00003 0.00005 -0.00005 0.00003 -0.00006 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00015 0.00023 0.00029 -0.00014 -0.00005 -0.00004 -0.00018 0.00004 -0.00002 -0.00004 -0.00012 0.00002 0.00011 -0.00001 0.00001 0.00015 0.00006 0.00001 -0.00004 -0.00001 0.00002 -0.00003 -0.00004 0.00000 -0.00006 -0.00005 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00004 -0.00001 -0.00001 -0.00002 0.00031 -0.00025 -0.00004 -0.00003 -0.00001 0.00005 -0.00003 0.00013 -0.00009 0.00001 -0.00003 0.00001 0.00017 -0.00022 0.00004 0.00003 -0.00011 0.00010 -0.00007 -0.00013 0.00019 0.00012 -0.00019 0.00008 -0.00011 0.00007 0.00003 0.00005 -0.00023 0.00019 -0.00007 0.00004 0.00001 0.00000 0.00007 -0.00006 0.00001 0.00007 -0.00007 -0.00001 -0.00005 0.00004 -0.00005 -0.00007 0.00000 0.00006 0.00001 0.00005 0.00003 -0.00002 -0.00002 0.00006 -0.00010 0.00004 -0.00002 0.00002 0.00000 -0.00002 0.00004 -0.00003 -0.00038 -0.00031 -0.00029 -0.00044 -0.00013 0.00007 0.00038 -0.00098 -0.00068 -0.00175 -0.00189 -0.00167 -0.00078 -0.00092 -0.00070 0.00135 0.00115 0.00113 0.00029 0.00009 0.00007 0.00161 -0.00113 0.00144 -0.00130 0.00041 0.00057 0.00058 0.00075 0.00198 0.00168 0.00184 0.00154 0.00184 0.00154 -0.00166 0.00102 -0.00161 0.00108 -0.00163 0.00106 0.00010 0.00014 0.00020 0.00026 0.00030 0.00036 0.00015 0.00019 0.00025 -0.00005 -0.00005 -0.00004 0.00019 0.00018 0.00020 0.00018 0.00017 0.00019 0.00045 0.00029 0.00014 -0.00002 -0.00025 -0.00018 0.00006 0.00013 -0.00020 -0.00007 -0.00003 0.00010 -0.00006 0.00000 -0.00013 -0.00006 0.00004 0.00007 -0.00010 -0.00006 0.00001 -0.00002 -0.00005 -0.00009 -0.00015 -0.00005 0.00009 0.00003 0.00021 0.00011 -0.00005 -0.00008 -0.00028 0.00011 0.00038 0.00034 -0.00016 -0.00003 -0.00004 0.00002 0.00012 -0.00014 0.00001 0.00001 0.00001 0.00001 0.00007 0.00002 0.00006 0.00003 0.00008 0.00009 0.00000 0.00006 0.00006 0.00004 0.00007 0.00002 0.00002 0.00004 -0.00012 0.00007 0.00004 0.00029 -0.00036 0.00004 -0.00012 0.00017 0.00023 -0.00029 -0.00026 0.00030 0.00014 0.00033 -0.00045 0.00013 0.00002 0.00001 0.00002 -0.00007 -0.00011 0.00008 -0.00014 -0.00010 0.00009 -0.00001 0.00008 0.00007 0.00027 -0.00034 -0.00001 0.00012 -0.00012 0.00001 -0.00009 0.00007 0.00007 -0.00014 -0.00010 0.00014 -0.00003 0.00007 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-0.00197 0.00048 -0.00073 -0.00056 -0.00057 -0.00069 -0.00052 -0.00053 -0.00064 -0.00047 -0.00048 -0.00022 -0.00025 -0.00018 0.00008 0.00005 0.00012 -0.00008 -0.00011 -0.00004 0.00033 0.00031 -0.00013 -0.00016 -0.00024 -0.00018 0.00023 0.00029 -0.00006 0.00008 -0.00003 0.00011 -0.00012 -0.00013 -0.00017 -0.00019 0.00015 0.00018 0.00001 0.00004 -0.00008 -0.00011 -0.00006 -0.00009 2.82052 2.67552 2.40491 2.38287 2.60993 2.80759 2.80407 2.61889 2.67720 1.93427 2.93855 2.90789 2.07850 2.91618 2.08433 2.08976 2.91912 2.08234 2.09120 2.68306 2.65485 2.66900 2.08935 2.08449 2.08875 2.08766 2.08755 2.08896 2.67235 2.06780 2.66907 2.07197 2.67336 2.06857 2.06869 1.99797 2.05665 2.17455 2.05152 2.16467 2.03255 2.08407 1.92198 1.97100 1.82467 1.91091 1.95810 1.87628 2.14697 2.09694 2.03913 1.95959 1.87865 1.88180 1.91465 1.93444 1.89260 1.97208 1.90913 1.87323 1.93800 1.91451 1.85193 2.15659 2.12494 2.00164 2.09297 2.07651 2.11181 2.06506 2.13481 2.08247 1.94663 1.92139 1.92341 1.89492 1.88578 1.89035 1.94176 1.94184 1.92435 1.87973 1.88560 1.88853 2.08409 2.07663 2.12245 2.09332 2.08883 2.10104 2.09534 2.08893 2.09890 2.09925 2.08712 2.09681 -1.33685 0.80527 2.83964 -0.54023 2.66681 -0.00428 3.11835 -3.11216 0.01047 -1.55496 0.55396 2.59243 1.55534 -2.61892 -0.58046 -1.66708 0.50139 2.50330 1.50813 -2.60659 -0.60467 -3.10441 0.04434 0.10401 -3.03042 0.25188 -2.93421 -2.95840 0.13870 1.83534 -1.28787 -0.34170 2.81827 -2.42332 0.73665 2.58725 -0.56136 -1.54765 1.58692 0.58373 -2.56488 -1.02536 1.07929 -3.11986 -3.11341 -1.00875 1.07528 1.08031 -3.09822 -1.01419 -1.01338 1.08262 -3.10511 3.11722 -1.06997 1.02549 1.07584 -3.11134 -1.01588 0.01060 -3.08787 3.08539 -0.01307 3.07892 -0.05694 0.00351 -3.13235 -3.08399 0.05731 0.01267 -3.12921 0.00642 -3.14115 -3.14107 -0.00545 -0.00293 3.14079 3.13895 -0.00051 -0.00673 3.13272 3.14087 -0.00287 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000290 0.000045 0.007593 0.002234 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.974748e-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 R34 R35 1 1 2 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 11 11 12 13 13 13 14 14 14 15 15 16 16 17 17 18 6 11 7 10 7 8 9 10 12 24 7 10 19 13 20 21 14 22 23 12 15 16 25 26 27 28 29 30 17 31 18 32 18 33 34 1.4926 1.4158 1.2725 1.2608 1.3811 1.4857 1.4839 1.386 1.4168 1.0235 1.5548 1.5387 1.1 1.5431 1.103 1.1058 1.5446 1.102 1.1066 1.4198 1.4049 1.4124 1.1056 1.1031 1.1053 1.1048 1.1047 1.1054 1.4142 1.0942 1.4124 1.0964 1.4147 1.0946 1.0947 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 6 7 7 8 10 10 12 1 1 1 7 7 10 2 2 4 4 4 4 13 13 20 4 4 4 14 14 22 3 3 5 1 1 12 5 5 11 8 8 8 25 25 26 9 9 9 28 28 29 11 11 17 12 12 18 15 15 18 16 16 17 1 4 4 4 5 5 5 6 6 6 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 11 8 9 9 12 24 24 7 10 19 10 19 19 4 6 6 13 20 21 20 21 21 14 22 23 22 23 23 5 6 6 12 15 15 11 16 16 25 26 27 26 27 27 28 29 30 29 30 30 17 31 31 18 32 32 18 33 33 17 34 34 114.4744 117.8266 124.6022 117.5432 124.0113 116.4775 119.4031 110.1299 112.9132 104.5375 109.5033 112.2068 107.4857 122.994 120.1392 116.8569 112.2668 107.6434 107.8134 109.7044 110.8474 108.433 112.9804 109.4039 107.3296 111.0399 109.6901 106.1017 123.5566 121.7474 114.6936 119.923 118.966 121.004 118.3182 122.3169 119.3164 111.5291 110.092 110.2132 108.5633 108.0516 108.3027 111.2645 111.259 110.2564 107.6967 108.034 108.2024 119.4011 118.9897 121.6084 119.9336 119.6876 120.3788 120.0572 119.6864 120.2555 120.2825 119.5801 120.1373 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 11 11 11 6 6 8 8 9 9 7 7 7 9 9 9 7 7 7 8 8 8 12 12 24 24 10 10 24 24 1 1 10 10 19 19 1 1 7 7 19 19 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 1 1 15 15 1 1 12 12 5 5 11 11 11 11 31 31 12 12 32 32 15 15 33 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 6 6 6 11 11 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 7 7 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 7 10 19 12 15 2 6 2 6 13 20 21 13 20 21 14 22 23 14 22 23 3 6 3 6 11 16 11 16 2 4 2 4 2 4 3 5 3 5 3 5 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 5 16 5 16 17 31 17 31 18 32 18 32 18 33 18 33 17 34 17 34 16 34 16 -76.583 46.1669 162.693 -30.9461 152.7772 -0.2331 178.6195 -178.256 0.5966 -89.0231 31.8106 148.5998 89.1416 -150.0247 -33.2355 -95.5324 28.7188 143.4231 86.4396 -149.3092 -34.6049 -177.9582 2.5955 5.8556 -173.5906 14.4164 -168.1346 -169.5023 7.9467 104.9571 -73.9301 -19.7741 161.3387 -139.0413 42.0715 148.3217 -32.221 -88.5797 90.8777 33.5581 -146.9846 -58.7069 61.8711 -178.7219 -178.3455 -57.7675 61.6396 61.9337 -177.4884 -58.0813 -58.05 62.0436 -177.8994 178.599 -61.3073 58.7497 61.6458 -178.2605 -58.2036 0.5882 -176.9393 176.7875 -0.74 176.4228 -3.2519 0.1877 -179.4869 -176.6963 3.279 0.7281 -179.2966 0.3743 -179.9672 -179.9599 -0.3014 -0.1764 179.9439 179.8485 -0.0312 -0.3814 179.4976 179.962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.15069999999992 AuxInfo=1/0/N:13,14,8,9,18,17,16,15,12,11,6,10,7,5,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,16.1,17.1/rA:34OO1O1NNCC3CCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1;s2s4s6;s4;s4;s3s5s6;s1;s5s11;s8;s9;s11;s12;s15;s16s17;s6;s8;s8;s9;s9;s5;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.335288 0.000000 3.570105 3.343865 0.000000 3.038108 2.276705 4.444162 0.000000 2.814872 3.298731 2.275553 4.639970 0.000000 1.441596 2.416154 2.421834 2.507747 2.495351 0.000000 2.442469 1.220900 3.250675 1.385621 3.331134 1.548424 0.000000 4.417193 2.753105 5.553985 1.491978 5.737229 3.887622 2.475066 0.000000 3.053966 3.648842 5.085589 1.485640 5.331450 2.932625 2.535576 2.543179 0.000000 2.493105 2.749233 1.212068 3.796414 1.402685 1.537140 2.529619 4.989324 4.436570 0.000000 1.394446 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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 33 H 1S 2S 34 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|33 H 1S|2S|34 H 1S|2S 1.13228 0.85937 0.94021 0.91299 1.10396 1.14335 1.20379 0.27139 0.31551 0.37363 1.13242 0.85925 0.96879 0.84092 1.20919 1.10913 1.09706 0.41282 0.34576 0.24701 1.13244 0.85922 0.97343 0.83557 1.23644 1.10866 1.06455 0.39774 0.22237 0.35340 1.15923 0.83103 0.82157 0.70624 1.01818 1.06281 0.98636 0.17335 0.23433 0.13995 1.15914 0.83108 0.82417 0.74672 1.02161 0.97496 1.12589 0.22030 0.14622 0.38131 1.17439 0.81382 0.74240 0.66435 0.85286 0.76643 0.96167 0.10033 0.03477 0.19791 1.17445 0.81404 0.78882 0.20945 0.83853 0.81070 0.87416 0.08477 0.09496 0.06016 1.17433 0.81429 0.73341 0.63126 0.84837 0.93471 0.84305 0.12740 0.14268 0.10605 1.17431 0.81426 0.73199 0.64984 0.95756 0.87149 0.80692 0.17072 0.12851 0.06760 1.17447 0.81397 0.79036 0.22640 0.83596 0.90173 0.77108 0.15351 0.09969 0.12770 1.17434 0.81395 0.77239 0.26952 0.80222 0.96340 0.80935 0.08087 -0.02811 0.11714 1.17430 0.81407 0.76301 0.27426 0.89936 0.82496 0.88132 0.01126 -0.06638 0.06452 1.17422 0.81437 0.72805 0.66756 0.93206 0.88627 0.90570 0.23354 0.14753 0.17863 1.17422 0.81436 0.72782 0.66865 0.91221 0.91492 0.89636 0.19696 0.19772 0.16134 1.17432 0.81409 0.75148 0.53483 0.88160 0.92136 0.84094 0.13114 0.11842 0.19288 1.17431 0.81411 0.74848 0.53320 0.86773 0.94136 0.83526 0.14079 0.14498 0.18437 1.17437 0.81417 0.75406 0.51076 0.85938 0.94133 0.82504 0.08072 0.11597 0.14917 1.17437 0.81417 0.75446 0.51298 0.87943 0.91024 0.83617 0.17690 -0.04023 0.19986 0.50550 0.23604 0.50226 0.23984 0.51367 0.27710 0.50699 0.22547 0.51189 0.27077 0.48828 0.18428 0.51541 0.27566 0.51032 0.24024 0.51222 0.26535 0.51272 0.26306 0.51504 0.25866 0.51238 0.26395 0.51418 0.23306 0.51693 0.24642 0.51823 0.24825 0.51789 0.25101 0.2352 4.0676 -0.1659 4.0778 -88.0020 -111.0473 -107.6386 10.0387 -8.2914 -3.3298 14.2273 -8.8180 -5.4093 10.0387 -8.2914 -3.3298 -11.9921 49.4058 65.1171 -36.3535 -1.6942 45.4506 0.5914 8.2002 42.7860 0.9221 -3457.9534 -1508.4492 -1029.2101 -31.5542 120.8307 -60.7695 -228.4009 202.0003 -145.5751 -763.2031 -736.1847 -440.7718 -37.5492 46.7076 -15.1391 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.15069999999992 AuxInfo=1/0/N:13,14,8,9,18,17,16,15,12,11,6,10,7,5,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,16.1,17.1/rA:34OO1O1NNCC3CCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1;s2s4s6;s4;s4;s3s5s6;s1;s5s11;s8;s9;s11;s12;s15;s16s17;s6;s8;s8;s9;s9;s5;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.361738 0.000000 3.646217 3.408576 0.000000 3.126580 2.332480 4.402251 0.000000 2.798275 3.196422 2.332899 4.597139 0.000000 1.492646 2.454262 2.449205 2.503010 2.463811 0.000000 2.498580 1.272453 3.259506 1.381080 3.277648 1.554830 0.000000 4.465139 2.778479 5.515370 1.485679 5.666516 3.873774 2.455649 0.000000 3.213492 3.707248 4.999563 1.483898 5.327419 2.930885 2.537110 2.539307 0.000000 2.526635 2.764219 1.260788 3.775875 1.385997 1.538675 2.526353 4.962165 4.410010 0.000000 1.415775 3.523752 4.135511 3.963500 2.435550 2.446098 3.122985 5.062323 4.360701 2.883136 0.000000 2.454754 3.458896 3.635616 4.645675 1.416840 2.830757 3.483256 5.650507 5.318425 2.474931 1.419831 0.000000 4.812858 3.430144 6.526328 2.515140 6.152479 4.641414 3.292924 1.543133 3.363469 5.750567 5.095077 5.789105 0.000000 4.283079 4.559879 5.179424 2.525347 6.108507 3.668900 3.445278 3.349540 1.544587 4.947498 5.571889 6.388336 4.510798 0.000000 2.429947 4.513576 5.540219 4.696690 3.732621 3.700651 4.137765 5.616485 4.955363 4.286780 1.404888 2.458570 5.277679 6.325890 0.000000 3.738842 4.411502 4.806835 5.815549 2.478258 4.223240 4.680643 6.641518 6.568569 3.756907 2.444261 1.412359 6.544402 7.725472 2.835198 0.000000 3.722004 5.282938 6.366657 5.861850 4.245486 4.849136 5.189591 6.620263 6.283032 5.131498 2.433967 2.830520 6.106767 7.677467 1.414155 2.451779 0.000000 4.226902 5.235740 6.059820 6.339278 3.757834 5.055179 5.411361 7.074052 6.979521 4.917621 2.812409 2.445484 6.686703 8.289258 2.450537 1.412387 1.414667 0.000000 2.064506 3.278711 2.605653 2.724649 3.300868 1.099969 2.218156 4.171874 2.684364 2.143487 3.310777 3.797534 5.134751 3.015064 4.480203 5.208679 5.724680 6.022276 0.000000 4.901963 2.403058 5.271810 2.101718 5.542929 4.072851 2.547407 1.103004 3.393057 4.860310 5.373995 5.693183 2.178451 3.996952 6.067134 6.621633 6.952823 7.196707 4.461500 0.000000 5.193271 3.761856 6.154067 2.106018 6.574152 4.572398 3.299942 1.105837 2.612118 5.729290 5.959915 6.626504 2.195159 3.013081 6.497337 7.680028 7.576541 8.106133 4.633924 1.791884 0.000000 2.415435 3.938220 4.767543 2.121984 4.864071 2.524545 2.690656 3.406871 1.101972 4.047930 3.667177 4.751814 4.010630 2.195964 4.232017 6.019115 5.621194 6.380445 2.247376 4.208359 3.660742 0.000000 3.899290 4.373731 6.058246 2.098755 6.181037 3.883878 3.329491 2.610185 1.106602 5.388533 4.898283 5.980748 3.035061 2.182227 5.216182 7.124855 6.502985 7.348531 3.742153 3.654968 2.497830 1.765027 0.000000 3.811610 3.827268 2.544780 5.476202 1.023525 3.393396 4.116580 6.461826 6.275465 2.057559 3.357390 2.116356 6.970594 6.969309 4.558113 2.695172 4.847777 4.091995 4.146141 6.207987 7.377463 5.852562 7.153275 0.000000 4.750019 4.155715 6.989052 2.790767 6.531395 4.852273 3.740194 2.203599 3.157962 6.133219 5.106272 6.029924 1.105616 4.410424 5.086158 6.804270 5.994469 6.788173 5.247172 3.107589 2.571481 3.694324 2.526447 7.429606 0.000000 4.475427 2.986928 6.227970 2.792105 5.521216 4.406376 3.108373 2.183468 3.839565 5.346251 4.468219 5.034968 1.103072 5.123921 4.600733 5.637495 5.263643 5.740644 5.108337 2.503252 3.105215 4.263538 3.690614 6.293847 1.793228 0.000000 5.908134 4.196659 7.405660 3.465196 7.089666 5.669271 4.243472 2.186672 4.295440 6.700956 6.135577 6.749106 1.105285 5.271534 6.269629 7.412739 6.989820 7.523302 6.147878 2.531152 2.527078 5.039207 3.872970 7.849184 1.789242 1.790022 0.000000 5.158853 4.783114 5.744678 2.794867 6.779080 4.414133 3.855752 3.128394 2.200905 5.605634 6.358597 7.099835 4.391402 1.104762 7.102754 8.398274 8.405350 8.978618 3.876004 3.681394 2.487086 3.116837 2.549558 7.594200 4.408896 5.154709 4.954634 0.000000 4.152475 4.402035 4.353639 2.824965 5.605837 3.280233 3.329501 3.837555 2.200766 4.329555 5.472155 6.106070 5.136322 1.104669 6.422875 7.491229 7.753477 8.215326 2.448924 4.250656 3.670613 2.565167 3.108487 6.384960 5.187595 5.601198 5.934645 1.784024 0.000000 4.778145 5.574715 5.957238 3.472247 6.852906 4.404228 4.399379 4.280579 2.188585 5.715712 6.123691 7.062753 5.273874 1.105391 6.760226 8.403857 8.154507 8.882086 3.634939 5.026770 3.849476 2.534283 2.512577 7.738864 4.976446 5.930114 6.022800 1.788437 1.790268 0.000000 2.636649 4.985799 6.136104 4.649556 4.593247 4.024595 4.402921 5.550382 4.632054 4.910555 2.158947 3.440505 5.125116 6.034584 1.094208 3.929146 2.195250 3.452415 4.625812 6.180029 6.309914 3.864777 4.713890 5.490631 4.710891 4.615408 6.121369 6.831259 6.283012 6.328983 0.000000 4.625562 4.833825 4.944443 6.528624 2.724547 4.869941 5.293580 7.294290 7.388869 4.092576 3.438562 2.175044 7.270696 8.458061 3.931612 1.096428 3.447000 2.182493 5.842730 7.127269 8.348414 6.898472 8.008125 2.516820 7.645143 6.335394 8.076356 9.084774 8.131456 9.193409 5.025520 0.000000 4.601620 6.195416 7.442733 6.603647 5.339897 5.814279 6.079346 7.262286 6.935778 6.200258 3.425105 3.925154 6.562557 8.381849 2.175166 3.444131 1.094635 2.181743 6.645553 7.669124 8.181308 6.275519 7.008032 5.929034 6.330842 5.738418 7.379311 9.098438 8.558267 8.787343 2.529839 4.352649 0.000000 5.321530 6.123184 6.973155 7.345949 4.645465 6.118899 6.413812 7.986219 8.033228 5.884661 3.907097 3.434731 7.499560 9.361189 3.443051 2.172480 2.180528 1.094697 7.098627 8.058418 9.038340 7.455988 8.362883 4.810955 7.622713 6.499671 8.258280 10.025215 9.293461 9.963404 4.362002 2.507261 2.515828 0.000000 0.6172383 0.3080194 0.2585388 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 208 208 208 208 208 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 9019 LenP2D= 29496. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.62D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 208 208 208 208 208 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -838.685306344192 -838.495737486219 0.189568857973 -838.944586991740 -0.448849505521 -839.000557802695 -0.055970810955 -839.086485269661 -0.085927466966 -839.092634960494 -0.006149690833 -839.094139338202 -0.001504377708 -839.094338982130 -0.000199643928 -839.094357843273 -0.000018861143 -839.094359746075 -0.000001902802 -839.094348386376 0.000011359699 -839.094348808515 -0.000000422140 -839.094348710651 0.000000097864 -839.094348893548 -0.000000182897 -839.094348910892 -0.000000017344 -839.094348911690 -0.000000000798 -839.094348911738 -0.000000000048 -839.094348911766 -0.000000000029 -839.094348911752 0.000000000014 -839.094348912 19 8.357670246651e+02 -4.683567297228e+03 1.646010089025e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.25532971e-02 1.60031831e+00 -6.52867014e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 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 1 1 1 1 1 1 -0.009586116 0.012687306 -0.009367801 -0.011160053 -0.039285583 0.060377085 0.027813044 -0.062021833 -0.022419064 0.002807140 0.008216880 -0.003081890 0.006214564 0.021989278 0.000427813 0.014102725 -0.004321699 -0.014546909 0.016523383 0.027623176 -0.046275517 0.000773576 -0.012115656 -0.000539127 -0.008022032 0.004341354 0.000304401 -0.029817495 0.040778360 0.018568468 -0.002114820 0.002577423 0.000867542 0.005810008 -0.007554138 -0.002483638 -0.003453669 0.002249133 0.006259631 0.005365678 -0.000497722 -0.005381154 -0.002125088 0.001113612 0.001085634 -0.000763665 -0.002711782 0.000733737 -0.002878343 0.012811646 0.001738961 -0.010259931 -0.000265339 0.007607174 -0.002782376 -0.006984094 0.012474395 -0.002285313 0.007261932 -0.007007574 -0.003316408 0.000289344 -0.000668907 0.007371089 -0.002757692 0.003697226 -0.001502472 -0.005359037 0.000606212 0.001844525 -0.003196468 -0.002138156 0.000803307 0.005505574 -0.004804318 -0.002784137 -0.002339049 0.000564013 0.005022800 0.000638823 0.003716211 0.004529784 -0.000316400 0.002808204 -0.003071418 -0.003692843 -0.000829714 0.000343373 0.003989481 -0.004872012 0.002639139 0.001838792 -0.002306837 -0.001856366 -0.004601766 0.001660018 -0.001440293 0.003496942 0.001109657 -0.002744138 0.000612044 0.002116237 0.062021833 0.013798758 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -839.108438071787 -839.108472194832 -0.000034123045 -839.108469461371 0.000002733461 -839.108472666360 -0.000003204989 -839.108472696842 -0.000000030483 -839.108472709924 -0.000000013082 -839.108472712817 -0.000000002892 -839.108472712907 -0.000000000090 -839.108472712921 -0.000000000014 -839.108472713 9 8.350878067816e+02 -4.659901626742e+03 1.634626818856e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 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 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 -18.810561 -18.749336 -18.736331 -14.051766 -14.039907 -10.017810 -10.003845 -9.983846 -9.973235 -9.964674 -9.947278 -9.936550 -9.919600 -9.915627 -9.913688 -9.913380 -9.901940 -9.891358 -0.992000 -0.959343 -0.948029 -0.875277 -0.861012 -0.783652 -0.717446 -0.704814 -0.690020 -0.681094 -0.660756 -0.601536 -0.591008 -0.583398 -0.575283 -0.524439 -0.515225 -0.490670 -0.482233 -0.470383 -0.449755 -0.432714 -0.419627 -0.411504 -0.403743 -0.398486 -0.395995 -0.385542 -0.379831 -0.370338 -0.362376 -0.358162 -0.350530 -0.342296 -0.337783 -0.333577 -0.329622 -0.323741 -0.318632 -0.307376 -0.304608 -0.289443 -0.276632 -0.227368 -0.216859 -0.210684 -0.205838 -0.191782 -0.065017 -0.045384 -0.039568 -0.013760 0.048307 0.067394 0.072546 0.082608 0.086456 0.092991 0.097704 0.100804 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1.481723 1.503368 1.683581 1.732957 1.809944 22.255644 22.405687 22.506503 22.513035 22.524130 22.530458 22.570339 22.593485 22.616758 22.630805 22.641940 22.657600 22.763233 31.494650 31.523850 41.539868 41.552837 41.588897 29.116274 29.117318 29.117329 22.043809 22.046063 15.956345 15.956828 15.956169 15.955258 15.955288 15.958766 15.958908 15.954973 15.954658 15.956237 15.956423 15.957189 15.957217 2.359182 2.567113 2.458541 2.147699 2.078649 1.598272 1.597222 1.541876 1.713476 1.615682 1.719216 1.569717 1.482859 1.615478 1.526101 1.638219 1.397939 1.483485 1.404879 1.528259 1.238044 1.388166 1.389244 1.190307 1.322586 1.283327 1.390069 1.213121 1.523110 2.100763 1.591013 1.556261 1.561761 1.220842 1.492493 1.431036 1.403106 1.486337 1.211071 1.352869 1.763792 1.905996 1.572326 1.594792 2.408221 1.995023 2.080077 1.959238 2.062377 1.665118 1.907346 1.912886 1.773380 1.470429 1.244068 1.273963 1.567431 1.874486 1.533761 1.494029 1.342285 1.534285 1.239261 1.110350 1.470743 1.232189 1.446764 1.555275 1.055780 1.619882 1.390953 1.455256 1.225683 1.980870 1.386841 1.617910 1.448368 1.254911 1.405392 1.298656 1.400282 1.590792 1.426623 1.541367 1.571885 1.479249 1.689784 1.499819 1.390402 1.617891 1.484593 1.786190 1.903601 1.738335 1.850521 1.726269 1.474468 1.783814 1.761770 2.189091 1.825504 1.691548 1.797437 1.961981 2.069224 1.906561 2.183923 1.889958 2.197593 2.272264 2.255450 1.684560 2.273947 2.662784 2.407343 2.038241 2.410406 2.553889 2.176640 2.095420 2.081070 2.158548 2.175297 2.087194 2.856644 2.455254 1.908605 2.365487 2.540884 2.572662 2.569407 2.350796 2.537657 2.512674 2.493402 2.871892 2.727872 2.693887 2.680057 2.916607 2.786539 2.781239 2.953442 2.918521 2.833967 2.946530 2.810566 2.927926 2.803347 2.861509 2.791327 2.795367 2.859536 2.779153 2.714516 2.677875 2.826708 2.663834 2.705483 2.669266 2.601078 2.696901 2.971756 2.765740 2.623916 2.965166 2.820920 2.708573 3.011354 2.881288 3.079188 3.769250 3.996643 5.156595 5.274797 5.440398 57.410020 57.408540 57.407709 57.402294 57.407649 57.407521 57.404547 57.386571 57.381083 57.393015 57.384480 57.396538 57.382702 80.072056 80.072095 105.843222 105.841695 105.841330 8.350878067816D+02 PT2568S 2017-11-16T23:22:18.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 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 H H H H H H -0.256489 -0.222356 -0.183840 -0.133055 -0.431419 -0.308935 0.249963 -0.355549 -0.373204 0.105151 0.224923 0.359322 -0.667915 -0.664545 -0.361062 -0.384584 -0.224975 -0.218336 0.258464 0.257899 0.209227 0.267535 0.217341 0.327441 0.208926 0.249437 0.222425 0.224222 0.226296 0.223669 0.252767 0.236645 0.233514 0.231097 0.00000 -10.01781 -10.00384 -9.98385 -9.97323 -9.96467 -9.94728 -9.93655 -9.91960 -9.91563 -9.91369 -9.91338 -9.90194 -9.89136 -0.99200 -0.95934 -0.94803 -0.87528 -0.86101 -0.78365 -0.71745 -0.70481 -0.69002 -0.68109 -0.66076 -0.60154 -0.59101 -0.58340 -0.57528 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0.81088 0.82329 0.84673 0.86523 0.87428 0.87854 0.89348 0.91185 0.92202 0.92781 0.93839 0.95952 0.96630 0.96895 0.98232 0.99986 1.01582 1.03497 1.05459 1.07032 1.09042 1.10116 1.10479 1.11280 1.12422 1.14076 1.16168 1.17267 1.17720 1.19053 1.23248 1.26726 1.28326 1.33465 1.42694 1.45021 1.48172 1.50337 1.68358 1.73296 1.80994 22.25564 22.40569 22.50650 22.51304 22.52413 22.53046 22.57034 22.59348 22.61676 22.63080 22.64194 22.65760 22.76323 31.49465 31.52385 41.53987 41.55284 41.58890 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 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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 33 H 1S 2S 34 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|33 H 1S|2S|34 H 1S|2S 1.13237 0.85930 0.94513 0.92578 1.09572 1.13625 1.18246 0.28441 0.33499 0.37048 1.13252 0.85917 0.97204 0.86684 1.21503 1.08722 1.07214 0.42644 0.36780 0.26211 1.13254 0.85915 0.97639 0.85767 1.21324 1.08814 1.06992 0.40716 0.25078 0.36894 1.15923 0.83102 0.82299 0.70318 1.01769 1.07665 0.97380 0.15948 0.26248 0.10979 1.15913 0.83109 0.82519 0.73956 1.03084 0.98255 1.11490 0.21906 0.14350 0.35936 1.17444 0.81383 0.74268 0.67048 0.84412 0.75687 0.96156 0.10902 0.04482 0.20081 1.17452 0.81408 0.78804 0.22803 0.83176 0.79276 0.86526 0.08227 0.10700 0.04666 1.17432 0.81428 0.73534 0.62709 0.85342 0.93867 0.83956 0.12850 0.14689 0.09483 1.17431 0.81427 0.73355 0.65132 0.94893 0.88488 0.80332 0.16118 0.14009 0.08248 1.17451 0.81401 0.78874 0.24118 0.82929 0.89012 0.76582 0.16355 0.09235 0.13910 1.17438 0.81397 0.77107 0.29399 0.80034 0.95756 0.79830 0.08770 -0.02865 0.11447 1.17431 0.81409 0.76322 0.27986 0.89137 0.82565 0.88246 0.02064 -0.07130 0.04474 1.17425 0.81438 0.72662 0.67908 0.92931 0.87970 0.89851 0.22947 0.15185 0.17562 1.17425 0.81439 0.72662 0.67682 0.89862 0.91136 0.89717 0.17861 0.19670 0.17208 1.17435 0.81411 0.75102 0.54591 0.86861 0.91777 0.84199 0.13048 0.12256 0.18056 1.17434 0.81412 0.74829 0.54483 0.85657 0.93697 0.83436 0.14666 0.14674 0.17423 1.17440 0.81420 0.75410 0.52376 0.84672 0.93503 0.82541 0.10256 0.10592 0.14398 1.17440 0.81419 0.75442 0.52475 0.86722 0.90225 0.83919 0.18220 -0.03689 0.19751 0.51245 0.21929 0.50887 0.22973 0.51625 0.27644 0.51479 0.21091 0.51467 0.26265 0.48762 0.18288 0.51074 0.28444 0.50831 0.23713 0.50883 0.27270 0.50999 0.27045 0.50992 0.26213 0.50852 0.26953 0.51147 0.24079 0.51351 0.25497 0.51527 0.25294 0.51527 0.25467 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 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 H H H H H H -0.266888 -0.261304 -0.223937 -0.116306 -0.405176 -0.318625 0.269634 -0.352892 -0.394325 0.101324 0.216865 0.374959 -0.658784 -0.646609 -0.347362 -0.377100 -0.226077 -0.219254 0.268259 0.261398 0.207307 0.274300 0.222676 0.329497 0.204823 0.254560 0.218463 0.219561 0.227949 0.221950 0.247744 0.231517 0.231791 0.230062 0.00000 2.06711351e-01 1.63337949e+00 -7.05356744e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5254 4.1516 -0.1793 4.1886 -86.2392 -111.3512 -107.7597 9.8035 -9.3574 -3.8092 15.5441 -9.5678 -5.9763 9.8035 -9.3574 -3.8092 -0.0319 42.1593 65.9055 -34.8855 -2.4127 44.7176 3.0278 7.5742 45.9150 -1.3992 -3572.1409 -1460.6025 -1084.4825 -8.1019 164.2872 -45.7757 -248.9505 250.1774 -168.9878 -771.7507 -749.8976 -448.1686 -42.6391 67.2963 -7.0693 0 -839.1084727 9.129E-9 8.157E-5 11.5566829,-7.1134481,-4.4432347,7.2886936,-6.9569878,-2.8320462 C01 [X(C13H16N2O3)] 0.2067114 1.6333795 -0.0705357 @ 0.000128452 -0.000059076 -0.000003443 -0.000035023 -0.000159482 0.000215497 0.000051805 -0.000239560 -0.000191012 -0.000038650 0.000038417 -0.000116044 0.000050725 0.000220637 -0.000107823 -0.000136527 0.000076093 -0.000301460 0.000003755 0.000145340 -0.000042497 0.000032107 -0.000035517 0.000000829 -0.000014058 -0.000004205 0.000083913 -0.000084503 0.000096729 0.000438720 0.000031007 0.000030462 0.000033430 0.000014377 -0.000092233 -0.000057487 -0.000044718 0.000028986 0.000022099 0.000055462 -0.000052346 -0.000067893 -0.000057047 -0.000050529 0.000045811 -0.000002936 0.000010380 -0.000023008 0.000004792 0.000015981 -0.000012528 -0.000018220 0.000005718 0.000014135 0.000013582 0.000028382 0.000054140 -0.000006528 0.000015605 -0.000001145 0.000009350 0.000027055 0.000006798 -0.000009723 -0.000035171 0.000023421 -0.000004836 0.000017511 0.000013014 0.000018411 -0.000055336 0.000004980 0.000017218 0.000012037 0.000000830 0.000009207 -0.000013527 -0.000013850 0.000023616 0.000000203 0.000005133 -0.000026564 0.000016118 0.000007619 -0.000008200 -0.000002278 0.000004878 0.000007516 0.000013558 -0.000019725 0.000005979 0.000003321 -0.000015057 0.000008292 -0.000008752 -0.000004314 -0.000000257 0.000002756 -0.000002176 0.000002136 0.000002723 0.000004215 232.15069999999992 AuxInfo=1/0/N:13,14,8,9,18,17,16,15,12,11,6,10,7,5,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,16.1,17.1/rA:34OO1O1NNCC3CCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1;s2s4s6;s4;s4;s3s5s6;s1;s5s11;s8;s9;s11;s12;s15;s16s17;s6;s8;s8;s9;s9;s5;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000213552 EM64L-G09RevD.01 16-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H16N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.15069999999992 0 1 AuxInfo=1/0/N:13,14,8,9,18,17,16,15,12,11,6,10,7,5,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,16.1,17.1/rA:34OO1O1NNCC3CCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1;s2s4s6;s4;s4;s3s5s6;s1;s5s11;s8;s9;s11;s12;s15;s16s17;s6;s8;s8;s9;s9;s5;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15055.inp" -scrdir="/scratch/" chk=000213552-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 000213552 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 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 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000416 0.000088 0.068039 0.018918 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.487090e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1351.0785414334 212 496 212 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.15069999999992 AuxInfo=1/0/N:13,14,8,9,18,17,16,15,12,11,6,10,7,5,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,16.1,17.1/rA:34OO1O1NNCC3CCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1;s2s4s6;s4;s4;s3s5s6;s1;s5s11;s8;s9;s11;s12;s15;s16s17;s6;s8;s8;s9;s9;s5;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.361738 0.000000 3.646217 3.408576 0.000000 3.126579 2.332479 4.402250 0.000000 2.798275 3.196421 2.332898 4.597138 0.000000 1.492646 2.454262 2.449205 2.503010 2.463811 0.000000 2.498580 1.272453 3.259506 1.381080 3.277648 1.554830 0.000000 4.465139 2.778479 5.515370 1.485679 5.666516 3.873775 2.455649 0.000000 3.213493 3.707249 4.999563 1.483899 5.327419 2.930885 2.537110 2.539308 0.000000 2.526635 2.764219 1.260787 3.775875 1.385997 1.538675 2.526353 4.962165 4.410010 0.000000 1.415775 3.523752 4.135511 3.963499 2.435550 2.446098 3.122985 5.062324 4.360702 2.883136 0.000000 2.454754 3.458896 3.635616 4.645675 1.416841 2.830757 3.483256 5.650508 5.318425 2.474931 1.419831 0.000000 4.812858 3.430144 6.526328 2.515140 6.152478 4.641414 3.292924 1.543133 3.363469 5.750567 5.095077 5.789105 0.000000 4.283079 4.559879 5.179424 2.525348 6.108506 3.668900 3.445278 3.349541 1.544586 4.947498 5.571889 6.388336 4.510798 0.000000 2.429947 4.513575 5.540219 4.696690 3.732621 3.700651 4.137765 5.616485 4.955364 4.286780 1.404887 2.458569 5.277679 6.325890 0.000000 3.738842 4.411502 4.806835 5.815549 2.478259 4.223240 4.680643 6.641518 6.568569 3.756908 2.444261 1.412360 6.544403 7.725473 2.835198 0.000000 3.722004 5.282938 6.366657 5.861849 4.245487 4.849136 5.189591 6.620263 6.283033 5.131499 2.433966 2.830519 6.106766 7.677466 1.414155 2.451779 0.000000 4.226902 5.235739 6.059820 6.339277 3.757835 5.055179 5.411360 7.074052 6.979521 4.917621 2.812409 2.445484 6.686703 8.289258 2.450536 1.412387 1.414667 0.000000 2.064505 3.278711 2.605653 2.724649 3.300867 1.099969 2.218157 4.171875 2.684364 2.143487 3.310777 3.797534 5.134751 3.015064 4.480203 5.208679 5.724680 6.022275 0.000000 4.901964 2.403059 5.271810 2.101719 5.542928 4.072851 2.547407 1.103004 3.393058 4.860311 5.373996 5.693184 2.178452 3.996952 6.067134 6.621634 6.952823 7.196707 4.461501 0.000000 5.193271 3.761856 6.154066 2.106019 6.574151 4.572398 3.299941 1.105837 2.612118 5.729290 5.959915 6.626504 2.195159 3.013081 6.497337 7.680028 7.576541 8.106133 4.633924 1.791884 0.000000 2.415435 3.938219 4.767543 2.121984 4.864070 2.524545 2.690655 3.406871 1.101973 4.047930 3.667177 4.751813 4.010630 2.195964 4.232016 6.019115 5.621193 6.380444 2.247376 4.208359 3.660742 0.000000 3.899290 4.373732 6.058246 2.098756 6.181036 3.883878 3.329491 2.610185 1.106603 5.388533 4.898283 5.980748 3.035062 2.182227 5.216182 7.124855 6.502984 7.348531 3.742154 3.654969 2.497831 1.765027 0.000000 3.811610 3.827267 2.544781 5.476201 1.023525 3.393396 4.116580 6.461826 6.275465 2.057559 3.357390 2.116356 6.970593 6.969309 4.558113 2.695172 4.847777 4.091995 4.146141 6.207987 7.377463 5.852562 7.153275 0.000000 4.750018 4.155715 6.989051 2.790767 6.531395 4.852273 3.740194 2.203599 3.157963 6.133219 5.106272 6.029923 1.105617 4.410424 5.086157 6.804270 5.994468 6.788172 5.247172 3.107590 2.571481 3.694324 2.526447 7.429605 0.000000 4.475427 2.986928 6.227970 2.792105 5.521216 4.406377 3.108373 2.183467 3.839566 5.346251 4.468219 5.034968 1.103072 5.123921 4.600734 5.637495 5.263643 5.740643 5.108338 2.503252 3.105215 4.263538 3.690614 6.293847 1.793228 0.000000 5.908133 4.196659 7.405659 3.465196 7.089666 5.669271 4.243472 2.186672 4.295441 6.700956 6.135576 6.749106 1.105285 5.271534 6.269628 7.412739 6.989820 7.523301 6.147878 2.531152 2.527078 5.039206 3.872970 7.849183 1.789243 1.790021 0.000000 5.158853 4.783114 5.744678 2.794867 6.779079 4.414133 3.855752 3.128394 2.200904 5.605635 6.358597 7.099835 4.391402 1.104762 7.102754 8.398274 8.405350 8.978618 3.876005 3.681394 2.487086 3.116837 2.549559 7.594199 4.408896 5.154709 4.954634 0.000000 4.152475 4.402035 4.353639 2.824965 5.605837 3.280232 3.329501 3.837556 2.200765 4.329555 5.472154 6.106069 5.136322 1.104669 6.422875 7.491229 7.753477 8.215326 2.448924 4.250656 3.670613 2.565167 3.108487 6.384960 5.187594 5.601198 5.934645 1.784024 0.000000 4.778145 5.574715 5.957238 3.472247 6.852906 4.404228 4.399379 4.280579 2.188584 5.715712 6.123691 7.062753 5.273874 1.105391 6.760226 8.403857 8.154507 8.882085 3.634939 5.026770 3.849476 2.534283 2.512577 7.738864 4.976446 5.930115 6.022801 1.788437 1.790268 0.000000 2.636648 4.985799 6.136103 4.649555 4.593247 4.024595 4.402920 5.550381 4.632054 4.910555 2.158946 3.440505 5.125115 6.034583 1.094208 3.929147 2.195250 3.452414 4.625811 6.180030 6.309913 3.864776 4.713889 5.490630 4.710890 4.615409 6.121368 6.831258 6.283011 6.328982 0.000000 4.625561 4.833825 4.944443 6.528623 2.724547 4.869941 5.293580 7.294290 7.388869 4.092576 3.438562 2.175044 7.270696 8.458060 3.931611 1.096428 3.447000 2.182493 5.842729 7.127269 8.348414 6.898471 8.008125 2.516820 7.645143 6.335394 8.076356 9.084774 8.131455 9.193408 5.025520 0.000000 4.601620 6.195416 7.442733 6.603647 5.339897 5.814279 6.079346 7.262286 6.935779 6.200258 3.425105 3.925153 6.562557 8.381849 2.175166 3.444130 1.094635 2.181742 6.645553 7.669125 8.181308 6.275519 7.008032 5.929034 6.330841 5.738419 7.379311 9.098438 8.558267 8.787342 2.529840 4.352649 0.000000 5.321530 6.123184 6.973155 7.345948 4.645465 6.118900 6.413812 7.986219 8.033228 5.884661 3.907097 3.434731 7.499560 9.361189 3.443051 2.172480 2.180528 1.094698 7.098627 8.058419 9.038340 7.455988 8.362883 4.810955 7.622713 6.499671 8.258280 10.025215 9.293461 9.963404 4.362002 2.507261 2.515827 0.000000 C13H16N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.15069999999992 AuxInfo=1/0/N:13,14,8,9,18,17,16,15,12,11,6,10,7,5,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,16.1,17.1/rA:34OO1O1NNCC3CCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1;s2s4s6;s4;s4;s3s5s6;s1;s5s11;s8;s9;s11;s12;s15;s16s17;s6;s8;s8;s9;s9;s5;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6172383 0.3080194 0.2585388 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= 9870 NPrTT= 50512 LenC2= 9019 LenP2D= 29496. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.62D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 207 207 207 207 207 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -838.705049051679 -838.413467949697 0.291581101982 -838.947411052295 -0.533943102598 -839.003820104164 -0.056409051869 -839.096527758636 -0.092707654472 -839.106156162130 -0.009628403494 -839.108220489189 -0.002064327059 -839.108551392953 -0.000330903764 -839.108582058492 -0.000030665539 -839.108584936528 -0.000002878037 -839.108505381074 0.000079555454 -839.108505685076 -0.000000304002 -839.108505776921 -0.000000091845 -839.108505985110 -0.000000208189 -839.108506029004 -0.000000043894 -839.108506031192 -0.000000002188 -839.108506031277 -0.000000000085 -839.108506031328 -0.000000000051 -839.108506031334 -0.000000000006 -839.108506031 19 8.350877337353e+02 -4.659901732929e+03 1.634626951729e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 939524096 MDV= 684473420 LenX= 684473420 LenY= 684428035 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= 22578 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736091. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.64D-15 1.00D-09 XBig12= 3.21D+02 7.35D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.64D-15 1.00D-09 XBig12= 9.31D+01 1.53D+00. 102 vectors produced by pass 2 Test12= 9.64D-15 1.00D-09 XBig12= 3.67D-01 6.29D-02. 102 vectors produced by pass 3 Test12= 9.64D-15 1.00D-09 XBig12= 1.51D-04 9.54D-04. 66 vectors produced by pass 4 Test12= 9.64D-15 1.00D-09 XBig12= 2.88D-08 2.30D-05. 8 vectors produced by pass 5 Test12= 9.64D-15 1.00D-09 XBig12= 5.95D-12 2.26D-07. 3 vectors produced by pass 6 Test12= 9.64D-15 1.00D-09 XBig12= 1.13D-15 2.38D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 485 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.691 23.428 169.743 19.743 -14.826 124.081 327.664 62.034 332.322 62.944 -55.817 244.262 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2539.300S 2017-11-16T23:33:02.000+01:00 -18.81055 -18.74934 -18.73633 -14.05177 -14.03990 -10.01781 -10.00384 -9.98384 -9.97324 -9.96467 -9.94727 -9.93655 -9.91961 -9.91563 -9.91369 -9.91338 -9.90194 -9.89136 -0.99200 -0.95934 -0.94803 -0.87528 -0.86101 -0.78366 -0.71744 -0.70481 -0.69002 -0.68109 -0.66075 -0.60154 -0.59100 -0.58340 -0.57529 -0.52444 -0.51523 -0.49067 -0.48223 -0.47038 -0.44975 -0.43272 -0.41963 -0.41150 -0.40374 -0.39849 -0.39599 -0.38554 -0.37983 -0.37034 -0.36238 -0.35816 -0.35053 -0.34229 -0.33778 -0.33358 -0.32962 -0.32374 -0.31863 -0.30737 -0.30461 -0.28944 -0.27663 -0.22737 -0.21686 -0.21068 -0.20584 -0.19178 -0.06502 -0.04538 -0.03956 -0.01376 0.04831 0.06738 0.07255 0.08260 0.08646 0.09298 0.09770 0.10081 0.10440 0.11319 0.12599 0.13280 0.13646 0.13708 0.14535 0.14803 0.15458 0.15804 0.16074 0.16945 0.17477 0.18072 0.19357 0.19477 0.20109 0.20667 0.21310 0.22616 0.22769 0.23408 0.24596 0.25578 0.26133 0.26600 0.27250 0.27940 0.28992 0.29261 0.29644 0.31443 0.32112 0.32465 0.33140 0.33969 0.35083 0.35258 0.35922 0.36155 0.36667 0.37832 0.38052 0.39115 0.39189 0.39657 0.40480 0.40847 0.42133 0.42349 0.43162 0.43968 0.45363 0.46596 0.47271 0.48912 0.49450 0.50628 0.51811 0.54488 0.55476 0.56778 0.58092 0.60105 0.61017 0.61946 0.63229 0.64256 0.67393 0.68714 0.70292 0.72849 0.75067 0.77214 0.78692 0.81086 0.82328 0.84672 0.86523 0.87427 0.87854 0.89347 0.91184 0.92203 0.92780 0.93839 0.95956 0.96632 0.96894 0.98231 0.99985 1.01583 1.03499 1.05465 1.07033 1.09042 1.10117 1.10480 1.11280 1.12424 1.14079 1.16170 1.17271 1.17720 1.19054 1.23250 1.26728 1.28327 1.33464 1.42693 1.45020 1.48172 1.50338 1.68360 1.73298 1.80992 22.25564 22.40569 22.50651 22.51304 22.52413 22.53045 22.57034 22.59350 22.61676 22.63080 22.64194 22.65760 22.76323 31.49465 31.52385 41.53987 41.55284 41.58890 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 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 H H H H H H -0.267015 -0.261328 -0.223939 -0.116211 -0.405404 -0.318238 0.269495 -0.352867 -0.394339 0.101265 0.216894 0.375188 -0.658884 -0.646721 -0.347322 -0.377277 -0.226056 -0.219220 0.268173 0.261375 0.207303 0.274315 0.222689 0.329517 0.204862 0.254593 0.218490 0.219588 0.227961 0.221971 0.247732 0.231551 0.231807 0.230051 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 C C C C C C C C C C C C C -0.267015 -0.261328 -0.223939 -0.116211 -0.075887 -0.050065 0.269495 0.115811 0.102665 0.101265 0.216894 0.375188 0.019061 0.022800 -0.099590 -0.145726 0.005751 0.010832 0.00000 2.80591729e-01 -1.41105071e+00 8.03276777e-01 1.93691326e+02 2.34277043e+01 1.69742978e+02 1.97427452e+01 -1.48258806e+01 1.24080968e+02 -8.4157 -2.6684 -0.0002 0.0005 0.0006 11.7722 26.1831 36.2123 58.5556 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.5187 36.1863 58.5493 71.9301 80.5225 90.5535 126.5655 136.7136 185.5110 201.3214 211.9884 240.5760 260.0311 304.3877 311.5838 325.3928 352.1872 419.0263 429.2899 445.7866 476.5922 491.9980 503.8669 538.4949 551.1566 584.7019 614.4073 658.6154 676.8104 711.6865 723.5939 754.4929 757.5699 775.2171 786.9005 820.9326 849.2838 874.1462 893.3723 927.9330 942.1688 943.2750 958.1197 968.7247 1020.8351 1029.3098 1072.9274 1079.8795 1098.0775 1103.5055 1139.4335 1167.9344 1177.7920 1208.6527 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