Gaussian 09 GINC-KIMIK2071 CBGUSER 000282005 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 300.1815999999998 0 1 AuxInfo=1/0/N:23,20,21,18,19,17,8,16,10,11,14,9,15,12,13,22,7,6,3,1,2,4,5/E:(2,3)(4,5)(9,10)(14,15)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,23.1/rA:35O1O1O1OO1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s6;s8;;s10;s1s6s10;s2s6s11;s9;s3s7s9;s7;s14s16;s10;s11;s18;s19s20;s4s5s14;s16;s8;s8;s17;s18;s19;s7;s20;s21;s23;s23;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11035.inp" -scrdir="/scratch/" chk=000282005.chk nprocshared=4 mem=3GB #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 000282005 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R36 R37 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 14 14 16 16 17 18 18 19 19 20 20 21 23 23 23 12 13 15 22 35 22 8 12 13 15 16 29 9 24 25 14 15 11 12 18 13 19 17 22 17 23 26 20 27 21 28 21 30 31 32 33 34 1.2 1.2042 1.2153 1.3724 0.9987 1.2094 1.4808 1.4486 1.4364 1.4434 1.3951 1.025 1.5063 1.1206 1.1231 1.3687 1.4673 1.4225 1.5029 1.3779 1.5042 1.3779 1.4277 1.5 1.3745 1.4899 1.0907 1.4156 1.0908 1.4155 1.0905 1.39 1.091 1.0909 1.1023 1.1018 1.1015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 8 8 12 15 15 16 6 6 6 9 9 24 8 8 14 11 11 12 10 10 13 1 1 6 2 2 6 9 9 17 3 3 7 7 7 17 14 14 16 10 10 20 11 11 21 18 18 21 19 19 20 4 4 5 16 16 16 32 32 33 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 35 12 13 13 16 29 29 9 24 25 24 25 25 14 15 15 12 18 18 13 19 19 6 10 10 6 11 11 17 22 22 7 9 9 17 23 23 16 26 26 20 27 27 21 28 28 21 30 30 20 31 31 5 14 14 32 33 34 33 34 34 111.9601 122.6099 124.6939 112.6275 123.1159 116.7457 120.1373 111.5595 109.0221 107.9747 111.351 109.8532 106.9142 124.5613 115.6141 119.8246 108.9697 121.2632 129.7664 108.9913 121.2195 129.789 124.3465 131.0206 104.5736 125.2188 129.9516 104.8274 121.9754 121.1456 116.8721 115.6753 128.7057 115.6174 119.246 117.038 123.716 120.2145 118.69 121.0734 117.6604 121.4287 120.9109 117.684 121.4124 120.9037 121.0869 118.883 120.0301 121.0858 118.8987 120.0155 119.9431 110.7038 129.3128 111.9903 112.0627 112.1346 106.3313 106.4545 107.4904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D84 D85 D86 D87 D88 35 35 12 12 12 13 13 13 8 8 13 13 8 8 12 12 16 16 29 29 15 15 29 29 6 6 24 24 25 25 8 8 15 15 8 8 14 14 12 12 18 18 11 11 18 18 11 11 12 12 10 10 19 19 10 10 13 13 9 9 22 22 9 9 17 17 7 7 23 23 7 7 7 17 17 17 10 10 27 27 11 11 28 28 18 18 30 30 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 22 22 8 8 8 8 8 8 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 9 9 9 9 9 9 14 14 14 14 15 15 15 15 11 11 11 11 12 12 12 12 18 18 18 18 13 13 13 13 19 19 19 19 17 17 17 17 22 22 22 22 17 17 17 17 23 23 23 23 23 23 20 20 20 20 21 21 21 21 21 21 21 21 5 14 9 24 25 9 24 25 1 10 1 10 2 11 2 11 3 9 3 9 17 23 17 23 14 15 14 15 14 15 17 22 17 22 3 7 3 7 13 19 13 19 1 6 1 6 20 27 20 27 2 6 2 6 21 28 21 28 16 26 16 26 4 5 4 5 14 26 14 26 32 33 34 32 33 34 21 30 21 30 20 31 20 31 19 31 19 31 -5.8877 176.211 119.1459 -117.4666 -1.6568 -57.6125 65.775 -178.4152 6.4578 -176.0765 -176.4294 1.0363 -4.1568 176.3417 178.8013 -0.7002 179.7234 -0.691 0.1242 179.7098 0.4407 -179.6032 -179.9732 -0.0171 103.7423 -76.3375 -18.3124 161.6078 -136.5588 43.3614 179.1366 0.1174 -0.7805 -179.7996 0.4417 -179.0796 -179.634 0.8446 0.5811 -179.5848 -179.684 0.15 176.2573 -0.9691 -3.4479 179.3257 -0.0436 179.9061 179.6302 -0.4201 -179.4201 0.0486 0.7646 -179.7667 -0.1312 179.8746 179.6646 -0.3296 0.501 178.8098 179.5599 -2.1313 -148.9609 33.3897 31.9719 -145.6776 -0.308 -178.5758 179.739 1.4712 179.8515 60.4527 -60.5417 -0.1945 -119.5933 119.4123 -0.0736 179.9415 179.9764 -0.0084 0.0138 -179.9783 -179.9919 0.0159 0.0903 -179.9177 -179.9251 0.067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 210 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 35 35 35 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= 13203 NPrTT= 69154 LenC2= 11396 LenP2D= 36532. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 6.25D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.00407 0.00679 0.00864 0.00899 0.01028 0.01162 0.01248 0.01328 0.01458 0.01507 0.01586 0.01614 0.01683 0.01713 0.01960 0.01988 0.02044 0.02049 0.02064 0.02105 0.02130 0.02196 0.02213 0.02221 0.03755 0.04372 0.05460 0.05836 0.06168 0.07256 0.07352 0.09861 0.13259 0.15499 0.15841 0.15995 0.16000 0.16000 0.16000 0.16002 0.16012 0.16033 0.16060 0.21999 0.22079 0.22499 0.22691 0.23482 0.24170 0.24457 0.24528 0.24861 0.24982 0.25000 0.25004 0.25040 0.25100 0.25365 0.25874 0.26800 0.30749 0.31119 0.31365 0.31704 0.31889 0.32814 0.33416 0.33464 0.33504 0.33606 0.33676 0.34581 0.34698 0.34720 0.34730 0.34748 0.34912 0.35523 0.37094 0.38454 0.39730 0.40824 0.40886 0.41590 0.42768 0.43586 0.45925 0.46611 0.47845 0.47918 0.48573 0.49253 0.51369 0.64142 0.80412 0.97413 1.01402 1.04146 RFO step: Lambda=-5.61104799D-07. 1 2 3 0.00305380 0.00000585 0.00000000 0.00000391 0.00000045 0.00000045 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 R36 R37 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 D84 D85 D86 D87 D88 2.36669 2.37841 2.40463 2.65202 1.88066 2.36937 2.78581 2.70360 2.68229 2.68649 2.61963 1.93896 2.87227 2.07771 2.09204 2.64891 2.78351 2.67552 2.83211 2.65019 2.83429 2.65024 2.72604 2.83480 2.61860 2.85158 2.05804 2.68278 2.06819 2.68262 2.06837 2.67983 2.06998 2.07000 2.08001 2.09108 2.09136 1.89264 2.14569 2.17930 1.95814 2.19571 1.99148 2.09600 1.95418 1.92286 1.83138 1.93502 1.91413 1.90303 2.19730 2.00124 2.08464 1.89247 2.11952 2.27116 1.89365 2.12024 2.26929 2.18331 2.26095 1.83834 2.18800 2.25312 1.84206 2.11396 2.12266 2.04652 2.08822 2.18466 2.01029 2.06146 2.04619 2.17553 2.10028 2.08707 2.09578 2.05177 2.10776 2.12366 2.05173 2.10809 2.12336 2.11184 2.08812 2.08322 2.11126 2.08884 2.08308 2.10514 1.94713 2.23082 1.92756 1.94265 1.94414 1.88355 1.88459 1.87895 -0.03111 3.12387 2.15615 -1.96501 0.08104 -0.97364 1.18839 -3.04875 0.05978 -3.11559 -3.09227 0.01555 -0.02667 3.11942 3.12562 -0.01147 3.14039 -0.00604 -0.00098 3.13578 0.00327 -3.13534 -3.13856 0.00601 2.08484 -1.05215 -0.07036 3.07584 -2.17282 0.97338 -3.13246 -0.00086 0.00432 3.13593 -0.00742 3.13932 3.13846 0.00201 0.00693 -3.13215 3.13966 0.00058 3.09225 -0.01350 -0.03945 3.13799 0.00178 3.14127 3.13238 -0.01132 -3.13448 0.00238 0.00431 3.14118 -0.00195 3.13936 -3.14043 0.00087 -0.00739 3.12200 -3.13941 -0.01002 -2.84434 0.31183 0.28764 -2.83938 0.00361 -3.12572 -3.14121 0.01265 3.13022 1.03835 -1.05882 -0.00818 -2.10004 2.08597 -0.00275 3.13908 3.14097 -0.00039 0.00096 -3.14068 -3.14034 0.00121 0.00142 -3.14013 -3.14041 0.00122 0.00016 0.00025 -0.00001 -0.00010 0.00002 0.00006 -0.00011 -0.00005 -0.00008 -0.00001 -0.00004 0.00002 0.00004 0.00003 0.00005 -0.00005 -0.00006 0.00001 -0.00005 0.00000 -0.00005 -0.00001 -0.00009 -0.00017 0.00003 0.00003 0.00002 -0.00005 -0.00001 -0.00005 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 0.00008 -0.00008 0.00000 0.00001 -0.00002 0.00001 -0.00004 0.00001 0.00005 0.00001 0.00001 -0.00004 -0.00009 0.00015 -0.00006 -0.00001 -0.00001 0.00001 -0.00003 0.00000 0.00003 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00003 0.00009 -0.00006 -0.00003 -0.00008 0.00006 0.00002 -0.00002 0.00003 -0.00001 -0.00004 0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00007 -0.00002 -0.00005 0.00000 -0.00002 -0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00003 -0.00001 0.00002 -0.00002 0.00002 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00004 0.00003 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 0.00015 -0.00011 0.00006 0.00003 0.00011 -0.00030 0.00007 -0.00014 0.00014 -0.00026 0.00008 0.00007 -0.00005 0.00000 0.00012 -0.00006 -0.00016 -0.00005 0.00006 0.00003 0.00005 -0.00010 0.00020 0.00016 0.00015 0.00002 0.00003 0.00001 0.00006 0.00001 0.00007 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00002 0.00023 -0.00018 -0.00005 0.00036 -0.00031 -0.00004 0.00024 0.00023 0.00002 -0.00009 -0.00018 -0.00024 -0.00033 0.00026 0.00006 0.00006 0.00001 -0.00008 -0.00006 0.00006 -0.00001 -0.00002 0.00007 -0.00003 -0.00009 0.00003 0.00006 0.00017 -0.00010 -0.00006 0.00009 0.00025 -0.00034 -0.00004 -0.00003 0.00007 -0.00021 0.00020 0.00001 -0.00002 0.00018 -0.00016 -0.00004 0.00013 -0.00009 0.00000 -0.00018 0.00018 -0.00002 -0.00017 0.00019 0.00031 -0.00001 -0.00030 -0.00007 -0.00012 -0.00012 0.00017 0.00015 0.00001 -0.00011 -0.00032 -0.00131 -0.00108 -0.00124 -0.00167 -0.00144 -0.00160 -0.00035 0.00036 -0.00003 0.00068 -0.00047 -0.00024 -0.00080 -0.00057 -0.00011 0.00003 -0.00040 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0.00028 -0.00372 -0.00358 -0.00424 -0.00407 -0.00394 -0.00460 0.00020 -0.00020 0.00052 0.00011 0.00103 0.00002 0.00070 -0.00031 0.00180 -0.00146 0.00178 -0.00148 0.00038 0.00032 0.00040 0.00034 0.00197 0.00182 0.00163 0.00148 0.00283 0.00268 -0.00097 -0.00056 -0.00080 -0.00040 -0.00172 0.00175 -0.00186 0.00161 -0.00033 -0.00003 -0.00039 -0.00009 -0.00029 0.00014 -0.00022 0.00021 0.00003 0.00001 -0.00004 -0.00007 -0.00067 0.00039 -0.00099 0.00006 0.00009 -0.00006 0.00046 0.00031 -0.00034 -0.00025 -0.00073 -0.00064 0.00641 0.00625 0.00681 0.00664 0.00057 0.00048 0.00064 0.00055 0.00048 0.00039 0.00057 0.00041 0.00032 0.00050 0.00002 -0.00005 0.00005 -0.00002 -0.00004 -0.00003 0.00012 0.00013 -0.00002 -0.00003 0.00005 0.00004 2.36698 2.37880 2.40451 2.65188 1.88074 2.36954 2.78513 2.70354 2.68197 2.68667 2.61928 1.93906 2.87247 2.07774 2.09219 2.64898 2.78328 2.67545 2.83190 2.65027 2.83419 2.65027 2.72576 2.83445 2.61882 2.85179 2.05809 2.68273 2.06816 2.68258 2.06834 2.67986 2.06998 2.07000 2.07995 2.09104 2.09132 1.89252 2.14626 2.17879 1.95808 2.19609 1.99107 2.09603 1.95431 1.92311 1.83197 1.93491 1.91420 1.90208 2.19676 2.00200 2.08441 1.89252 2.11951 2.27112 1.89351 2.12030 2.26937 2.18321 2.26103 1.83834 2.18779 2.25320 1.84219 2.11446 2.12248 2.04621 2.08797 2.18510 2.01009 2.06134 2.04630 2.17554 2.09995 2.08739 2.09579 2.05173 2.10791 2.12354 2.05168 2.10818 2.12332 2.11187 2.08799 2.08333 2.11127 2.08872 2.08319 2.10565 1.94702 2.23042 1.92748 1.94241 1.94394 1.88380 1.88482 1.87905 -0.03069 3.12414 2.15243 -1.96859 0.07680 -0.97772 1.18444 -3.05335 0.05999 -3.11579 -3.09175 0.01566 -0.02564 3.11945 3.12632 -0.01178 -3.14100 -0.00750 0.00080 3.13430 0.00365 -3.13502 -3.13816 0.00635 2.08681 -1.05033 -0.06873 3.07732 -2.16999 0.97606 -3.13343 -0.00142 0.00352 3.13553 -0.00913 3.14107 3.13660 0.00362 0.00661 -3.13218 3.13927 0.00048 3.09196 -0.01336 -0.03967 3.13820 0.00182 3.14128 3.13233 -0.01139 -3.13515 0.00277 0.00332 3.14124 -0.00185 3.13930 -3.13997 0.00118 -0.00772 3.12176 -3.14014 -0.01066 -2.83793 0.31808 0.29444 -2.83274 0.00418 -3.12524 -3.14057 0.01320 3.13070 1.03874 -1.05825 -0.00777 -2.09972 2.08647 -0.00273 3.13903 3.14101 -0.00041 0.00092 -3.14070 -3.14023 0.00134 0.00140 -3.14016 -3.14036 0.00126 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000247 0.000039 0.009449 0.003055 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.198886e-06 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 R36 R37 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 14 14 16 16 17 18 18 19 19 20 20 21 23 23 23 12 13 15 22 35 22 8 12 13 15 16 29 9 24 25 14 15 11 12 18 13 19 17 22 17 23 26 20 27 21 28 21 30 31 32 33 34 1.2524 1.2586 1.2725 1.4034 0.9952 1.2538 1.4742 1.4307 1.4194 1.4216 1.3862 1.0261 1.5199 1.0995 1.1071 1.4017 1.473 1.4158 1.4987 1.4024 1.4998 1.4024 1.4426 1.5001 1.3857 1.509 1.0891 1.4197 1.0944 1.4196 1.0945 1.4181 1.0954 1.0954 1.1007 1.1066 1.1067 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 22 8 8 12 15 15 16 6 6 6 9 9 24 8 8 14 11 11 12 10 10 13 1 1 6 2 2 6 9 9 17 3 3 7 7 7 17 14 14 16 10 10 20 11 11 21 18 18 21 19 19 20 4 4 5 16 16 16 32 32 33 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 35 12 13 13 16 29 29 9 24 25 24 25 25 14 15 15 12 18 18 13 19 19 6 10 10 6 11 11 17 22 22 7 9 9 17 23 23 16 26 26 20 27 27 21 28 28 21 30 30 20 31 31 5 14 14 32 33 34 33 34 34 108.4405 122.939 124.8649 112.1931 125.805 114.1032 120.0918 111.9662 110.1717 104.9302 110.8687 109.6714 109.0354 125.8959 114.6626 119.4409 108.4306 121.4394 130.1277 108.4981 121.481 130.0207 125.0945 129.5431 105.3289 125.3634 129.094 105.542 121.1212 121.6197 117.2568 119.6461 125.172 115.1813 118.1129 117.2383 124.6486 120.337 119.5802 120.0791 117.5579 120.7655 121.6765 117.5556 120.7848 121.6596 120.9994 119.6407 119.3599 120.9664 119.6816 119.352 120.6157 111.5624 127.8167 110.4412 111.3057 111.3912 107.9197 107.9792 107.6559 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D84 D85 D86 D87 35 35 12 12 12 13 13 13 8 8 13 13 8 8 12 12 16 16 29 29 15 15 29 29 6 6 24 24 25 25 8 8 15 15 8 8 14 14 12 12 18 18 11 11 18 18 11 11 12 12 10 10 19 19 10 10 13 13 9 9 22 22 9 9 17 17 7 7 23 23 7 7 7 17 17 17 10 10 27 27 11 11 28 28 18 18 30 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 22 22 8 8 8 8 8 8 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 9 9 9 9 9 9 14 14 14 14 15 15 15 15 11 11 11 11 12 12 12 12 18 18 18 18 13 13 13 13 19 19 19 19 17 17 17 17 22 22 22 22 17 17 17 17 23 23 23 23 23 23 20 20 20 20 21 21 21 21 21 21 21 5 14 9 24 25 9 24 25 1 10 1 10 2 11 2 11 3 9 3 9 17 23 17 23 14 15 14 15 14 15 17 22 17 22 3 7 3 7 13 19 13 19 1 6 1 6 20 27 20 27 2 6 2 6 21 28 21 28 16 26 16 26 4 5 4 5 14 26 14 26 32 33 34 32 33 34 21 30 21 30 20 31 20 31 19 31 19 -1.7823 178.9844 123.5381 -112.5867 4.6431 -55.7857 68.0895 -174.6807 3.4254 -178.5099 -177.1739 0.8908 -1.528 178.7299 179.0849 -0.6572 -180.0692 -0.3463 -0.0561 179.6667 0.1873 -179.6418 -179.8265 0.3444 119.4525 -60.2835 -4.0313 176.2327 -124.4936 55.7704 -179.4768 -0.049 0.2476 179.6754 -0.425 179.8697 179.8207 0.1153 0.3973 -179.4589 179.8894 0.0332 177.1731 -0.7734 -2.2601 179.7933 0.1021 179.9814 179.4719 -0.6488 -179.5927 0.1363 0.2471 179.9761 -0.1116 179.8718 -179.9335 0.0499 -0.4231 178.8777 -179.875 -0.5742 -162.9687 17.8665 16.4803 -162.6845 0.2069 -179.0905 -179.9779 0.7248 179.3483 59.4932 -60.666 -0.4685 -120.3235 119.5173 -0.1577 179.8558 179.9641 -0.0224 0.0548 -179.9476 -179.9284 0.0692 0.0812 -179.9164 -179.9322 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.1815999999998 AuxInfo=1/0/N:23,20,21,18,19,17,8,16,10,11,14,9,15,12,13,22,7,6,3,1,2,4,5/E:(2,3)(4,5)(9,10)(14,15)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,23.1/rA:35O1O1O1OO1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s6;s8;;s10;s1s6s10;s2s6s11;s9;s3s7s9;s7;s14s16;s10;s11;s18;s19s20;s4s5s14;s16;s8;s8;s17;s18;s19;s7;s20;s21;s23;s23;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.635917 0.000000 3.496228 4.782585 0.000000 7.039189 3.454293 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0.08764 0.07450 0.18183 1.17455 0.81375 0.80581 0.24010 0.74380 0.89959 0.83151 0.16180 0.14232 0.08605 1.17414 0.81432 0.72317 0.72126 0.90318 0.94457 0.90859 0.17982 0.25841 0.18224 0.49821 0.19744 0.49481 0.24637 0.51023 0.21468 0.51307 0.21727 0.51359 0.21860 0.48827 0.17997 0.51669 0.24395 0.51682 0.24441 0.50807 0.23493 0.50703 0.24730 0.50723 0.24759 0.46761 0.14496 -1.6528 -1.0954 -5.0114 5.3894 -90.6834 -132.2065 -132.4466 -3.3075 2.9802 -6.2858 27.7621 -13.7610 -14.0011 -3.3075 2.9802 -6.2858 25.1890 -74.1206 -15.9753 -28.5054 36.3187 -80.5995 -2.8160 2.2266 -29.1584 14.1155 -5796.1449 -1627.0146 -1187.3643 -168.0733 -48.2362 -111.4553 -27.6111 -51.7279 18.4520 -1252.7219 -1218.3356 -557.4188 -21.7512 11.1873 -178.1195 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 0 300.1815999999998 AuxInfo=1/0/N:23,20,21,18,19,17,8,16,10,11,14,9,15,12,13,22,7,6,3,1,2,4,5/E:(2,3)(4,5)(9,10)(14,15)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,23.1/rA:35O1O1O1OO1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s6;s8;;s10;s1s6s10;s2s6s11;s9;s3s7s9;s7;s14s16;s10;s11;s18;s19s20;s4s5s14;s16;s8;s8;s17;s18;s19;s7;s20;s21;s23;s23;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.711162 0.000000 3.425664 4.316750 0.000000 7.381933 4.398699 6.052256 0.000000 5.721268 3.906511 5.393412 2.309500 0.000000 2.382361 2.380475 2.952643 5.346305 4.014691 0.000000 5.554207 4.631831 2.330195 4.912106 5.162595 4.327705 0.000000 2.960707 2.996297 2.860616 4.432302 2.949632 1.474188 3.804291 0.000000 4.114308 3.121476 2.438886 3.697872 3.029516 2.481883 2.443891 1.519941 0.000000 2.490887 3.591997 4.106906 7.504087 6.234833 2.329501 5.914130 3.755508 4.655623 0.000000 3.585512 2.492861 4.359490 6.760992 5.791875 2.324883 5.678207 3.760683 4.418880 1.415823 0.000000 1.252396 3.571260 3.222316 6.752540 5.276750 1.430684 5.150890 2.552198 3.640742 1.498688 2.364805 0.000000 3.561848 1.258602 3.728987 5.280746 4.355341 1.419405 4.678864 2.565197 3.105353 2.366759 1.499842 2.365521 0.000000 5.446324 3.459603 3.673186 2.401507 2.475648 3.613321 2.767626 2.602588 1.401742 5.823036 5.347386 4.914122 3.905058 0.000000 4.160551 3.843866 1.272474 4.864425 4.490697 3.010193 1.421627 2.519578 1.472970 4.690754 4.614821 3.783562 3.617571 2.482792 0.000000 6.616396 4.894609 3.628348 4.078207 4.898331 5.086131 1.386246 4.383561 2.866963 6.883593 6.442840 6.134068 5.267163 2.453658 2.499712 0.000000 6.572414 4.374068 4.141145 2.702201 3.692282 4.795237 2.377431 3.913379 2.477114 6.844453 6.297228 6.035633 4.936352 1.442557 2.871735 1.385705 0.000000 3.201912 4.880946 5.111828 8.902089 7.605095 3.707468 7.057064 5.091006 5.996562 1.402420 2.458186 2.630974 3.706701 7.200267 5.877763 8.112794 8.176892 0.000000 4.876479 3.196853 5.521074 7.594859 6.855356 3.701439 6.651425 5.098532 5.620306 2.458708 1.402445 3.705121 2.630908 6.405839 5.754286 7.339736 7.227270 2.879700 0.000000 4.589992 5.266012 6.126748 9.554953 8.446778 4.685282 7.860166 6.143518 6.928954 2.413390 2.798167 3.864304 4.276956 8.019506 6.806427 8.842913 8.915275 1.419665 2.469387 0.000000 5.266098 4.586267 6.299768 8.982252 8.124674 4.683173 7.684597 6.146818 6.772220 2.798992 2.413313 4.276253 3.864819 7.680804 6.754794 8.504342 8.502111 2.469860 1.419584 1.418103 0.000000 6.033208 3.680253 4.967866 1.403388 1.253815 4.122569 4.265871 3.079726 2.533788 6.374920 5.807797 5.487211 4.309228 1.500110 3.877557 3.795300 2.512655 7.776285 6.812731 8.556253 8.141871 0.000000 7.992105 6.173143 4.793797 5.059125 6.245455 6.526796 2.472561 5.886352 4.373046 8.178360 7.698375 7.518859 6.610933 3.875104 3.831835 1.508990 2.564154 9.340368 8.470243 9.987599 9.598550 5.076457 0.000000 3.617110 3.120192 3.944898 3.990060 2.110031 2.121301 4.608511 1.099476 2.170180 4.332151 4.207624 3.222137 2.936862 2.736662 3.460301 4.933156 4.171823 5.666674 5.472119 6.659318 6.578804 2.628766 6.436356 0.000000 2.446519 4.034014 2.765809 5.259561 3.639655 2.059067 4.094967 1.107059 2.160706 3.978467 4.347078 2.542379 3.404475 3.329441 2.755888 4.842522 4.536000 5.169053 5.740947 6.384424 6.620912 3.873922 6.303304 1.796776 0.000000 7.567072 4.994839 5.230014 2.312637 3.923855 5.700319 3.371696 4.792816 3.453239 7.774084 7.124626 7.002149 5.728743 2.195017 3.960670 2.149180 1.089066 9.124971 7.973870 9.806057 9.299118 2.695055 2.805473 4.868468 5.457351 0.000000 3.062734 5.767380 5.358583 9.570931 8.132121 4.245272 7.491286 5.487323 6.467351 2.175966 3.451026 2.935374 4.539983 7.754764 6.269887 8.633622 8.751756 1.094441 3.974084 2.201149 3.468957 8.365762 9.864228 6.094742 5.344389 9.741708 0.000000 5.761113 3.052716 6.031889 7.324321 6.858889 4.236025 6.807770 5.499625 5.842774 3.451615 2.176270 4.538237 2.934539 6.412154 6.065725 7.316240 7.131280 3.974176 1.094535 3.468580 2.200976 6.726305 8.369252 5.773056 6.288465 7.763136 5.068517 0.000000 5.891893 5.359051 2.475863 5.911256 6.170206 4.943131 1.026052 4.581145 3.352444 6.232134 6.095678 5.559175 5.292045 3.792992 2.065234 2.097800 3.312578 7.239769 6.999731 8.013449 7.908399 5.291739 2.630807 5.477353 4.740964 4.227957 7.610837 7.205965 0.000000 5.356330 6.355914 7.011348 10.649962 9.512292 5.723789 8.813414 7.165462 7.968933 3.410696 3.893424 4.790322 5.371066 9.089341 7.776528 9.842111 9.968789 2.180250 3.453944 1.095389 2.175800 9.642560 10.949557 7.689996 7.329691 10.872764 2.536200 4.366208 8.896172 0.000000 6.356193 5.350619 7.276294 9.734800 9.005640 5.720807 8.537541 7.170497 7.728767 3.894248 3.410914 5.370370 4.790823 8.560067 7.697445 9.303506 9.313275 3.454253 2.180625 2.175721 1.095396 8.989990 10.320584 7.567146 7.689632 10.059985 4.366372 2.536571 8.730069 2.492098 0.000000 8.771478 6.554488 5.718438 4.758483 6.287375 7.149925 3.393421 6.428058 4.913821 8.917099 8.331709 8.255654 7.154848 4.119719 4.647809 2.156093 2.683447 10.133704 9.064004 10.746638 10.265918 5.068869 1.100696 6.823596 6.925466 2.471383 10.707491 8.861330 3.698478 11.738849 10.957263 0.000000 8.233929 6.228442 4.965764 5.717400 6.923020 6.743028 2.787750 6.330822 4.859772 8.146095 7.601854 7.669713 6.663163 4.507676 4.151731 2.171385 3.291343 9.225789 8.227212 9.747026 9.297015 5.747165 1.106551 6.957999 6.799929 3.571953 9.794499 8.079461 2.690581 10.669294 9.939172 1.784795 0.000000 8.258957 7.012449 4.979640 5.827118 6.843948 7.061357 2.797202 6.338765 4.864718 8.696581 8.369589 7.937197 7.318873 4.505911 4.162659 2.172565 3.288067 9.812749 9.216413 10.546575 10.278863 5.744064 1.106699 6.945340 6.580368 3.571162 10.235170 9.209027 2.702438 11.475039 11.040520 1.785588 1.786642 0.000000 7.856601 4.851913 6.867358 0.995202 2.360799 5.845940 5.873019 4.950870 4.455821 7.972708 7.212463 7.237745 5.754514 3.259175 5.724854 5.069817 3.689860 9.360852 8.008647 9.992024 9.395554 1.960486 6.031712 4.314001 5.767708 3.252847 10.035165 7.704644 6.880939 11.083166 10.124894 5.672916 6.691665 6.784913 0.000000 0.4597033 0.1599491 0.1488516 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= 242 244 244 245 245 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 13203 NPrTT= 69154 LenC2= 11337 LenP2D= 36225. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 6.08D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 243 244 244 244 244 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1100.71182366805 -1100.83092032036 -0.119096652303 -1101.00556034116 -0.174640020807 -1098.16734822712 2.838212114048 -1100.80676795233 -2.639419725212 -1101.08069043370 -0.273922481369 -1101.14426682081 -0.063576387112 -1101.17536105338 -0.031094232566 -1101.20622800356 -0.030866950186 -1101.20744595913 -0.001217955566 -1101.20753311856 -0.000087159434 -1101.20754702036 -0.000013901800 -1101.20757004454 -0.000023024175 -1101.20757086072 -0.000000816182 -1101.20756814048 0.000002720233 -1101.20757471085 -0.000006570365 -1101.20757497602 -0.000000265168 -1101.20757498509 -0.000000009072 -1101.20757498550 -0.000000000413 -1101.20757498552 -0.000000000014 -1101.20757498553 -0.000000000010 -1101.20757499 21 1.097189238417e+03 -6.320680524366e+03 2.249140453943e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215216 IEndB= 215216 NGot= 402653184 MDV= 402519379 LenX= 402519379 LenY= 402454422 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -6.50274265e-01 -4.30967685e-01 -1.97161811e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.001798997 0.055531195 0.054282926 -0.042021466 -0.061097815 -0.027104356 0.050665830 0.058673858 0.026123180 -0.008559929 -0.015576604 -0.024403326 0.023057839 -0.012234958 0.063954410 0.002038778 0.006304906 -0.001621331 -0.007005489 -0.028087938 0.000509556 0.005544219 -0.006867468 0.017460374 0.008792737 0.015635104 0.007510180 -0.017147713 -0.009523781 0.001304620 -0.011321212 0.009412541 0.014461440 -0.001662186 -0.059395123 -0.052814857 0.038876860 0.063466533 0.032845283 -0.009187870 -0.016438419 -0.000740023 -0.044811629 -0.036852718 -0.027632083 0.001798205 0.013374461 -0.000798337 -0.002197886 -0.009446465 -0.001921521 0.012442195 0.009117149 0.000831178 0.006669220 -0.008277219 -0.011026194 0.008477185 0.013595640 0.006672464 -0.000056246 -0.013000060 -0.011313147 -0.015397851 0.014972734 -0.042401767 -0.010841215 -0.000889773 -0.009071241 -0.000079388 0.009396181 -0.007359426 0.004719618 -0.005549206 -0.009907873 -0.000745386 0.002331843 -0.001353277 0.000022536 0.002042340 0.001789194 -0.001342058 -0.002316811 -0.001255823 0.002676210 0.000486271 0.002262588 0.002833233 0.000739731 -0.001127980 0.002515063 -0.000457032 -0.001942690 0.001860845 -0.001312865 0.001917567 0.002300906 0.002476184 -0.002096817 -0.001112702 0.003533191 0.001816907 -0.000002255 0.006234394 0.002150202 0.063954410 0.021551799 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1101.22964364095 -1101.22983928654 -0.000195645594 -1101.22982836432 0.000010922219 -1101.22984258376 -0.000014219440 -1101.22994981211 -0.000107228342 -1101.22995225321 -0.000002441100 -1101.22994895154 0.000003301669 -1101.22995372033 -0.000004768795 -1101.22995395830 -0.000000237970 -1101.22995396565 -0.000000007350 -1101.22995396600 -0.000000000352 -1101.22995396614 -0.000000000138 -1101.22995396619 -0.000000000045 -1101.22995397 13 1.096171856265e+03 -6.282045164061e+03 2.230435318434e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215216 IEndB= 215216 NGot= 402653184 MDV= 402519379 LenX= 402519379 LenY= 402454422 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.821822 -18.779526 -18.761086 -18.760861 -18.736453 -14.067071 -14.049643 -10.053848 -10.018944 -10.017589 -10.010859 -9.984786 -9.956950 -9.944821 -9.941026 -9.933749 -9.933356 -9.930436 -9.929864 -9.929700 -9.929327 -9.927921 -9.922529 -1.029588 -0.978048 -0.959922 -0.956929 -0.947707 -0.889444 -0.878838 -0.803736 -0.776895 -0.738621 -0.724595 -0.701872 -0.680373 -0.647094 -0.635507 -0.610732 -0.588164 -0.566774 -0.562371 -0.554242 -0.517595 -0.502176 -0.483730 -0.466010 -0.462302 -0.450085 -0.429916 -0.428173 -0.426389 -0.419565 -0.407497 -0.405668 -0.402797 -0.395585 -0.389075 -0.381318 -0.378075 -0.374685 -0.371431 -0.366553 -0.359022 -0.347782 -0.343644 -0.341826 -0.334707 -0.331116 -0.326381 -0.302302 -0.289626 -0.281612 -0.251198 -0.248389 -0.247794 -0.236695 -0.231104 -0.216221 -0.210223 -0.201352 -0.114906 -0.112854 -0.069873 -0.048908 -0.020495 -0.013610 0.023514 0.031199 0.042537 0.066740 0.075763 0.094127 0.098912 0.106197 0.106840 0.115347 0.121673 0.122967 0.131122 0.134365 0.136304 0.143282 0.148456 0.149888 0.156868 0.170822 0.174895 0.185513 0.191263 0.197087 0.197806 0.204163 0.219393 0.221940 0.227815 0.229990 0.239299 0.243968 0.250013 0.255775 0.261369 0.271190 0.273873 0.279318 0.284173 0.294255 0.299347 0.303710 0.309218 0.313382 0.322560 0.329901 0.331808 0.339628 0.346852 0.350407 0.357400 0.359925 0.368041 0.370909 0.374795 0.381532 0.384637 0.398356 0.399963 0.406685 0.416517 0.420056 0.427352 0.437760 0.440185 0.445945 0.452546 0.462029 0.462702 0.472642 0.488966 0.498573 0.504842 0.510511 0.530748 0.534605 0.535464 0.552757 0.560396 0.580836 0.596778 0.600554 0.608218 0.613368 0.627319 0.630690 0.655276 0.665192 0.671721 0.685010 0.701822 0.710746 0.729385 0.757311 0.767291 0.775432 0.783526 0.797828 0.802893 0.815313 0.820808 0.828515 0.844904 0.849078 0.861663 0.873568 0.886108 0.899372 0.913760 0.918703 0.941406 0.950030 0.974825 0.985606 1.004131 1.007128 1.015164 1.025975 1.038215 1.047519 1.053131 1.065927 1.095432 1.099749 1.109331 1.136332 1.152146 1.163872 1.175554 1.216925 1.224204 1.245030 1.265218 1.271048 1.334448 1.353875 1.406663 1.444283 1.499220 1.586473 1.688680 1.713719 1.746180 1.767356 22.246930 22.312416 22.464064 22.475295 22.518924 22.559622 22.565932 22.574233 22.576968 22.608846 22.626705 22.672055 22.677869 22.696182 22.752648 22.776904 31.456328 31.509164 41.447420 41.531159 41.544231 41.565647 41.585382 29.116061 29.116742 29.116939 29.116858 29.117334 22.043804 22.044130 15.956368 15.955467 15.955687 15.955811 15.956564 15.953963 15.953826 15.956374 15.951218 15.950950 15.954814 15.955035 15.956057 15.956260 15.955550 15.952851 2.505462 2.377412 2.664064 2.326828 2.853302 2.168543 2.200326 1.543563 1.635266 1.659025 1.592367 1.666886 1.643217 1.606626 1.642718 1.952338 1.678242 1.660969 1.788568 1.593924 1.367300 1.436176 1.446873 1.532769 1.637099 1.475504 1.831712 1.410519 1.485212 1.484879 1.449245 1.347150 1.609264 1.531542 1.372549 1.690221 1.668527 1.574973 1.952023 1.648701 1.944579 1.869432 1.981209 1.682948 1.624580 1.266569 1.511909 1.502788 2.143621 1.799695 2.121897 1.279863 1.772258 2.270224 2.068430 2.442415 2.350708 1.792254 1.913380 1.912021 1.546048 1.792516 2.213239 1.773826 2.156029 1.651491 1.243143 2.035844 1.155187 1.436186 1.587334 1.544429 1.833509 1.249531 1.517143 1.653399 1.654999 1.346027 1.575383 1.674590 1.409035 1.186336 1.619570 1.635457 1.788039 1.669936 1.629029 1.710951 1.580043 1.872092 1.796477 1.524307 1.610166 2.104086 1.587626 1.584507 1.694982 1.635010 1.453477 1.564686 1.336903 1.984531 1.637086 1.587129 1.542240 1.472915 1.500811 1.629325 1.939042 2.427532 1.821034 1.809472 2.118852 1.954973 1.588661 2.173175 1.746818 1.644337 2.005274 2.283938 1.954909 1.863566 1.587821 1.538950 1.851033 2.701223 2.292021 2.365528 2.136931 1.937164 1.826799 2.085208 2.236325 2.428140 2.056258 2.085278 2.258257 1.818112 2.558434 2.536456 2.256972 2.536851 2.608699 2.758153 2.493310 2.855327 2.562465 2.661678 2.485224 2.350607 2.331311 2.299798 2.331866 2.399364 2.568318 2.509221 2.556594 2.564005 2.631539 2.634390 2.898741 2.488781 2.584238 2.668895 2.585433 2.776464 2.674426 2.747572 2.646339 2.724171 2.684553 2.886402 2.852917 2.880989 2.796322 2.849420 2.859096 2.883687 3.035922 2.845566 2.900617 2.792018 2.665914 2.797784 2.879707 2.933038 2.896128 2.858795 2.901132 2.892633 2.832184 2.795414 2.706055 3.013908 3.067530 2.560246 2.909411 2.772872 3.034763 3.202539 3.434346 2.876738 3.827527 4.804344 5.178681 5.212431 5.222048 5.227557 57.412012 57.408922 57.408817 57.406282 57.401567 57.407018 57.403294 57.399613 57.395715 57.392102 57.399810 57.398160 57.393700 57.399950 57.392170 57.386424 80.074072 80.075054 105.853544 105.841638 105.842291 105.841352 105.842014 1.096171856265D+03 PT6005.900S 2018-04-25T09:23:11.000+02:00 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 35 O O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.145810 -0.168674 -0.216782 -0.423505 -0.219024 -0.258902 -0.421073 -0.568549 0.191929 0.184710 0.177358 0.107899 0.113097 0.230725 0.043239 0.376340 -0.450481 -0.363747 -0.368436 -0.216537 -0.215732 0.100736 -0.809702 0.304351 0.258824 0.275094 0.269656 0.267810 0.331761 0.239364 0.238770 0.257000 0.245668 0.245187 0.387434 0.00000 -14.06707 -14.04964 -10.05385 -10.01894 -10.01759 -10.01086 -9.98479 -9.95695 -9.94482 -9.94103 -9.93375 -9.93336 -9.93044 -9.92986 -9.92970 -9.92933 -9.92792 -9.92253 -1.02959 -0.97805 -0.95992 -0.95693 -0.94771 -0.88944 -0.87884 -0.80374 -0.77690 -0.73862 -0.72460 -0.70187 -0.68037 -0.64709 -0.63551 -0.61073 -0.58816 -0.56677 -0.56237 -0.55424 -0.51759 -0.50218 -0.48373 -0.46601 -0.46230 -0.45008 -0.42992 -0.42817 -0.42639 -0.41957 -0.40750 -0.40567 -0.40280 -0.39559 -0.38908 -0.38132 -0.37807 -0.37469 -0.37143 -0.36655 -0.35902 -0.34778 -0.34364 -0.34183 -0.33471 -0.33112 -0.32638 -0.30230 -0.28963 -0.28161 -0.25120 -0.24839 -0.24779 -0.23669 -0.23110 -0.21622 -0.21022 -0.20135 -0.11491 -0.11285 -0.06987 -0.04891 -0.02050 -0.01361 0.02351 0.03120 0.04254 0.06674 0.07576 0.09413 0.09891 0.10620 0.10684 0.11535 0.12167 0.12297 0.13112 0.13436 0.13630 0.14328 0.14846 0.14989 0.15687 0.17082 0.17490 0.18551 0.19126 0.19709 0.19781 0.20416 0.21939 0.22194 0.22782 0.22999 0.23930 0.24397 0.25001 0.25578 0.26137 0.27119 0.27387 0.27932 0.28417 0.29425 0.29935 0.30371 0.30922 0.31338 0.32256 0.32990 0.33181 0.33963 0.34685 0.35041 0.35740 0.35993 0.36804 0.37091 0.37479 0.38153 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|35 H 1S|2S 1.13255 0.85911 0.98004 0.85555 1.26567 1.05703 1.04374 0.41637 0.31076 0.26848 1.13253 0.85913 0.97720 0.85900 1.19380 1.02816 1.14740 0.35069 0.28767 0.37006 1.13251 0.85917 0.97062 0.86957 1.10372 1.11789 1.15511 0.33125 0.30281 0.41020 1.13236 0.85938 0.95347 0.89347 1.20887 1.01836 1.21770 0.45450 0.24733 0.44691 1.13254 0.85914 0.97512 0.86823 1.06707 1.26807 1.03946 0.34971 0.42446 0.26292 1.15925 0.83092 0.82613 0.72185 0.98609 1.05001 1.03455 0.17892 0.23522 0.21356 1.15921 0.83103 0.83376 0.74913 1.02999 1.01484 1.06362 0.17107 0.21592 0.31902 1.17421 0.81415 0.72349 0.75176 0.76312 1.01588 0.89568 0.03324 0.22849 0.13137 1.17437 0.81381 0.75069 0.46527 0.87119 0.87476 0.83178 -0.04146 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0.81376 0.80384 0.27450 0.74884 0.87375 0.81091 0.13901 0.13732 0.11215 1.17417 0.81433 0.72314 0.72557 0.90081 0.94080 0.90193 0.18546 0.24360 0.17908 0.50447 0.18102 0.50013 0.24002 0.50972 0.21071 0.51096 0.21983 0.51131 0.22120 0.48795 0.17554 0.51456 0.24910 0.51464 0.24951 0.50823 0.23636 0.50503 0.24951 0.50512 0.25063 0.47082 0.13944 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 35 O O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.189289 -0.205644 -0.252845 -0.432363 -0.246713 -0.236503 -0.387595 -0.531401 0.243500 0.194931 0.187661 0.112627 0.105458 0.174642 0.023671 0.349260 -0.421836 -0.357286 -0.360490 -0.213700 -0.212658 0.111275 -0.788903 0.314513 0.259844 0.279564 0.269215 0.267498 0.336507 0.236344 0.235853 0.255409 0.245459 0.244253 0.389744 0.00000 -1.06526322e+00 -2.32998939e-01 -1.83483122e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7076 -0.5922 -4.6637 5.4251 -87.6308 -132.2205 -132.2899 -0.4321 1.3143 -8.7932 29.7496 -14.8401 -14.9095 -0.4321 1.3143 -8.7932 25.0393 -55.3999 -25.4077 -42.9409 30.0355 -74.4916 -8.4339 4.1974 -10.2400 21.4299 -6051.2093 -1525.4787 -1315.3633 -252.8565 -39.7769 -252.8914 20.3098 -26.1902 94.8169 -1237.2684 -1261.6829 -548.8635 -31.9597 -10.7291 -236.9917 0 -1101.229954 8.557E-9 6.927E-5 22.1181164,-11.0332797,-11.0848367,-0.3212764,0.9771226,-6.537531 C01 [X(C16H12N2O5)] -1.0652632 -0.2329989 -1.8348312 @ -0.000018792 0.000099911 0.000117175 -0.000165951 -0.000142888 -0.000124951 -0.000052758 0.000036776 -0.000016976 0.000054276 0.000102188 -0.000007933 0.000035018 0.000036786 0.000061657 -0.000073396 0.000053651 0.000007468 -0.000041264 -0.000020366 0.000032547 0.000113777 -0.000034008 -0.000107784 0.000051915 0.000082712 -0.000045890 -0.000051468 0.000024783 0.000044729 -0.000051668 -0.000022324 -0.000053302 0.000045187 -0.000153293 -0.000203942 0.000218676 0.000145696 0.000258200 -0.000036114 -0.000006531 0.000002837 0.000024097 -0.000157734 -0.000044826 0.000073188 0.000081887 -0.000009467 0.000021873 -0.000094057 0.000115115 0.000050012 0.000005210 -0.000028843 0.000045672 0.000019662 -0.000019883 -0.000033354 0.000001189 0.000033854 -0.000044373 -0.000028659 0.000011671 -0.000090151 0.000032095 -0.000145857 -0.000073916 0.000000925 -0.000049667 -0.000005241 -0.000014713 0.000024376 -0.000029060 -0.000019446 0.000096434 -0.000010322 -0.000007609 -0.000013641 -0.000006387 -0.000009676 -0.000011992 -0.000002630 0.000005265 0.000013354 0.000013483 0.000017922 -0.000002020 -0.000004016 -0.000008087 -0.000008970 -0.000000552 0.000000413 0.000006142 0.000012356 0.000006964 0.000011751 0.000008043 -0.000011333 0.000023331 0.000020468 -0.000012826 0.000004066 0.000003373 -0.000010486 0.000031236 300.1815999999998 AuxInfo=1/0/N:23,20,21,18,19,17,8,16,10,11,14,9,15,12,13,22,7,6,3,1,2,4,5/E:(2,3)(4,5)(9,10)(14,15)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,23.1/rA:35O1O1O1OO1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s6;s8;;s10;s1s6s10;s2s6s11;s9;s3s7s9;s7;s14s16;s10;s11;s18;s19s20;s4s5s14;s16;s8;s8;s17;s18;s19;s7;s20;s21;s23;s23;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000282005 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H12N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.1815999999998 0 1 AuxInfo=1/0/N:23,20,21,18,19,17,8,16,10,11,14,9,15,12,13,22,7,6,3,1,2,4,5/E:(2,3)(4,5)(9,10)(14,15)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,23.1/rA:35O1O1O1OO1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s6;s8;;s10;s1s6s10;s2s6s11;s9;s3s7s9;s7;s14s16;s10;s11;s18;s19s20;s4s5s14;s16;s8;s8;s17;s18;s19;s7;s20;s21;s23;s23;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11794.inp" -scrdir="/scratch/" chk=000282005-Freq.chk nprocshared=4 mem=3GB #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 000282005 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000231 0.000077 0.104060 0.029269 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.318917e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1854.2079911843 254 600 254 81 81 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 35 35 35 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 0 300.1815999999998 AuxInfo=1/0/N:23,20,21,18,19,17,8,16,10,11,14,9,15,12,13,22,7,6,3,1,2,4,5/E:(2,3)(4,5)(9,10)(14,15)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,23.1/rA:35O1O1O1OO1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s6;s8;;s10;s1s6s10;s2s6s11;s9;s3s7s9;s7;s14s16;s10;s11;s18;s19s20;s4s5s14;s16;s8;s8;s17;s18;s19;s7;s20;s21;s23;s23;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.711163 0.000000 3.425664 4.316751 0.000000 7.381933 4.398698 6.052256 0.000000 5.721268 3.906510 5.393412 2.309499 0.000000 2.382362 2.380476 2.952643 5.346304 4.014690 0.000000 5.554207 4.631832 2.330195 4.912105 5.162594 4.327704 0.000000 2.960707 2.996298 2.860616 4.432302 2.949633 1.474187 3.804291 0.000000 4.114309 3.121477 2.438886 3.697872 3.029516 2.481883 2.443891 1.519941 0.000000 2.490887 3.591997 4.106906 7.504086 6.234833 2.329501 5.914130 3.755508 4.655623 0.000000 3.585512 2.492862 4.359490 6.760991 5.791875 2.324883 5.678207 3.760683 4.418881 1.415823 0.000000 1.252397 3.571260 3.222316 6.752539 5.276750 1.430684 5.150890 2.552198 3.640742 1.498687 2.364805 0.000000 3.561848 1.258603 3.728986 5.280745 4.355340 1.419404 4.678864 2.565197 3.105353 2.366758 1.499842 2.365520 0.000000 5.446325 3.459604 3.673186 2.401506 2.475648 3.613320 2.767627 2.602588 1.401742 5.823036 5.347387 4.914122 3.905058 0.000000 4.160551 3.843866 1.272474 4.864425 4.490698 3.010193 1.421627 2.519578 1.472971 4.690754 4.614821 3.783562 3.617571 2.482792 0.000000 6.616397 4.894609 3.628347 4.078207 4.898331 5.086131 1.386246 4.383562 2.866963 6.883592 6.442840 6.134068 5.267163 2.453658 2.499712 0.000000 6.572415 4.374068 4.141145 2.702201 3.692282 4.795237 2.377431 3.913380 2.477114 6.844453 6.297228 6.035634 4.936352 1.442558 2.871736 1.385705 0.000000 3.201912 4.880946 5.111828 8.902089 7.605095 3.707468 7.057064 5.091005 5.996562 1.402420 2.458186 2.630974 3.706700 7.200267 5.877763 8.112794 8.176892 0.000000 4.876480 3.196853 5.521074 7.594859 6.855355 3.701439 6.651425 5.098532 5.620307 2.458709 1.402445 3.705121 2.630908 6.405839 5.754286 7.339736 7.227270 2.879700 0.000000 4.589992 5.266013 6.126748 9.554953 8.446778 4.685282 7.860166 6.143517 6.928954 2.413390 2.798167 3.864304 4.276955 8.019506 6.806426 8.842912 8.915275 1.419665 2.469387 0.000000 5.266099 4.586267 6.299768 8.982251 8.124674 4.683174 7.684597 6.146818 6.772220 2.798992 2.413313 4.276253 3.864819 7.680805 6.754794 8.504342 8.502112 2.469861 1.419584 1.418103 0.000000 6.033208 3.680253 4.967866 1.403387 1.253815 4.122569 4.265871 3.079727 2.533788 6.374920 5.807797 5.487211 4.309228 1.500110 3.877557 3.795300 2.512655 7.776285 6.812732 8.556253 8.141872 0.000000 7.992106 6.173143 4.793798 5.059124 6.245455 6.526796 2.472561 5.886353 4.373046 8.178360 7.698375 7.518859 6.610933 3.875105 3.831835 1.508990 2.564154 9.340369 8.470243 9.987599 9.598551 5.076457 0.000000 3.617111 3.120193 3.944898 3.990059 2.110031 2.121301 4.608511 1.099477 2.170180 4.332151 4.207624 3.222137 2.936862 2.736662 3.460302 4.933156 4.171823 5.666674 5.472120 6.659319 6.578805 2.628767 6.436357 0.000000 2.446518 4.034015 2.765809 5.259561 3.639656 2.059067 4.094967 1.107059 2.160707 3.978467 4.347078 2.542379 3.404475 3.329442 2.755889 4.842522 4.536002 5.169053 5.740947 6.384424 6.620912 3.873923 6.303305 1.796776 0.000000 7.567073 4.994839 5.230014 2.312637 3.923855 5.700319 3.371697 4.792816 3.453238 7.774084 7.124626 7.002149 5.728743 2.195016 3.960671 2.149181 1.089066 9.124971 7.973869 9.806057 9.299118 2.695054 2.805473 4.868468 5.457352 0.000000 3.062734 5.767380 5.358584 9.570930 8.132122 4.245273 7.491286 5.487324 6.467351 2.175966 3.451026 2.935374 4.539982 7.754765 6.269887 8.633622 8.751756 1.094440 3.974083 2.201148 3.468956 8.365762 9.864229 6.094742 5.344389 9.741708 0.000000 5.761114 3.052716 6.031889 7.324321 6.858889 4.236026 6.807770 5.499625 5.842774 3.451615 2.176271 4.538237 2.934540 6.412154 6.065725 7.316239 7.131280 3.974176 1.094534 3.468580 2.200977 6.726305 8.369253 5.773057 6.288466 7.763136 5.068517 0.000000 5.891894 5.359052 2.475863 5.911256 6.170206 4.943131 1.026052 4.581145 3.352444 6.232134 6.095678 5.559175 5.292045 3.792993 2.065234 2.097800 3.312578 7.239769 6.999731 8.013449 7.908400 5.291740 2.630807 5.477353 4.740964 4.227958 7.610837 7.205965 0.000000 5.356330 6.355914 7.011348 10.649962 9.512292 5.723790 8.813414 7.165462 7.968934 3.410696 3.893424 4.790322 5.371065 9.089341 7.776528 9.842111 9.968790 2.180250 3.453945 1.095389 2.175800 9.642560 10.949557 7.689996 7.329691 10.872764 2.536199 4.366208 8.896172 0.000000 6.356193 5.350620 7.276294 9.734800 9.005640 5.720808 8.537541 7.170498 7.728769 3.894248 3.410915 5.370370 4.790824 8.560068 7.697445 9.303506 9.313276 3.454253 2.180626 2.175721 1.095397 8.989990 10.320585 7.567147 7.689632 10.059986 4.366372 2.536572 8.730069 2.492098 0.000000 8.771479 6.554488 5.718438 4.758483 6.287375 7.149924 3.393421 6.428058 4.913821 8.917098 8.331709 8.255654 7.154849 4.119719 4.647809 2.156093 2.683446 10.133704 9.064004 10.746638 10.265919 5.068869 1.100696 6.823597 6.925467 2.471384 10.707491 8.861329 3.698478 11.738849 10.957264 0.000000 8.233929 6.228443 4.965764 5.717400 6.923020 6.743028 2.787751 6.330822 4.859772 8.146095 7.601855 7.669713 6.663163 4.507677 4.151730 2.171385 3.291343 9.225789 8.227212 9.747026 9.297015 5.747164 1.106552 6.958000 6.799930 3.571953 9.794499 8.079461 2.690581 10.669294 9.939172 1.784795 0.000000 8.258957 7.012450 4.979640 5.827117 6.843948 7.061357 2.797202 6.338765 4.864718 8.696581 8.369589 7.937197 7.318873 4.505911 4.162659 2.172565 3.288067 9.812749 9.216413 10.546575 10.278864 5.744063 1.106699 6.945340 6.580369 3.571163 10.235170 9.209027 2.702438 11.475039 11.040520 1.785588 1.786643 0.000000 7.856602 4.851913 6.867358 0.995203 2.360799 5.845940 5.873020 4.950870 4.455821 7.972708 7.212463 7.237746 5.754515 3.259176 5.724854 5.069817 3.689860 9.360853 8.008647 9.992025 9.395555 1.960486 6.031712 4.314001 5.767709 3.252847 10.035165 7.704644 6.880940 11.083166 10.124895 5.672916 6.691665 6.784913 0.000000 C16H12N2O5 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 0 300.1815999999998 AuxInfo=1/0/N:23,20,21,18,19,17,8,16,10,11,14,9,15,12,13,22,7,6,3,1,2,4,5/E:(2,3)(4,5)(9,10)(14,15)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,23.1/rA:35O1O1O1OO1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s6;s8;;s10;s1s6s10;s2s6s11;s9;s3s7s9;s7;s14s16;s10;s11;s18;s19s20;s4s5s14;s16;s8;s8;s17;s18;s19;s7;s20;s21;s23;s23;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4597033 0.1599491 0.1488516 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= 13203 NPrTT= 69154 LenC2= 11337 LenP2D= 36225. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 6.08D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 245 245 245 245 245 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1100.72762473091 -1100.73637233632 -0.008747605405 -1100.72483684540 0.011535490914 -1098.41553350021 2.309303345198 -1098.41567895136 -0.000145451159 -1097.93954426616 0.476134685201 -1093.52546204224 4.414082223929 -1092.76126733376 0.764194708478 -1100.05289116895 -7.291623835195 -1097.17117535667 2.881715812280 -1100.98103671991 -3.809861363236 -1101.12794472341 -0.146908003505 -1101.19259351495 -0.064648791531 -1101.22234798719 -0.029754472249 -1101.22916186431 -0.006813877116 -1101.22984297540 -0.000681111092 -1101.22994336968 -0.000100394274 -1101.22997593101 -0.000032561334 -1101.22998621217 -0.000010281160 -1101.22999098128 -0.000004769106 -1101.22999309160 -0.000002110322 -1101.22999372379 -0.000000632195 -1101.22999392218 -0.000000198386 -1101.22999397675 -0.000000054566 -1101.22999398178 -0.000000005033 -1101.22999398438 -0.000000002596 -1101.22999398460 -0.000000000228 -1101.22999398463 -0.000000000030 -1101.22999398463 0.000000000006 -1101.22999398 29 1.096171663818e+03 -6.282044655930e+03 2.230435006943e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 215632 IEndB= 215632 NGot= 402653184 MDV= 402518963 LenX= 402518963 LenY= 402454006 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652576 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 108 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 7.21D+02 1.47D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 2.80D+02 3.09D+00. 105 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 8.29D-01 6.84D-02. 105 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 6.64D-04 2.34D-03. 91 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 1.74D-07 4.32D-05. 22 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 2.05D-11 3.84D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 4.82D-15 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 536 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 277.430 21.619 170.041 -19.463 -8.733 177.519 519.937 89.819 334.665 -107.580 -58.596 440.522 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5150.800S 2018-04-25T09:44:48.000+02:00 -18.82182 -18.77953 -18.76108 -18.76086 -18.73646 -14.06709 -14.04965 -10.05386 -10.01894 -10.01760 -10.01087 -9.98479 -9.95696 -9.94483 -9.94103 -9.93375 -9.93336 -9.93043 -9.92986 -9.92970 -9.92933 -9.92792 -9.92252 -1.02959 -0.97805 -0.95992 -0.95693 -0.94771 -0.88945 -0.87884 -0.80374 -0.77690 -0.73863 -0.72460 -0.70187 -0.68037 -0.64710 -0.63551 -0.61073 -0.58817 -0.56677 -0.56238 -0.55424 -0.51760 -0.50218 -0.48374 -0.46601 -0.46230 -0.45009 -0.42992 -0.42818 -0.42639 -0.41957 -0.40750 -0.40567 -0.40280 -0.39559 -0.38908 -0.38132 -0.37808 -0.37469 -0.37143 -0.36656 -0.35902 -0.34778 -0.34364 -0.34182 -0.33471 -0.33111 -0.32638 -0.30230 -0.28963 -0.28162 -0.25120 -0.24838 -0.24780 -0.23669 -0.23111 -0.21622 -0.21022 -0.20136 -0.11491 -0.11285 -0.06988 -0.04892 -0.02050 -0.01361 0.02351 0.03120 0.04254 0.06674 0.07576 0.09412 0.09892 0.10620 0.10684 0.11534 0.12167 0.12295 0.13112 0.13437 0.13630 0.14329 0.14845 0.14988 0.15686 0.17081 0.17490 0.18551 0.19124 0.19708 0.19780 0.20417 0.21938 0.22193 0.22781 0.22997 0.23930 0.24395 0.25002 0.25577 0.26135 0.27117 0.27386 0.27932 0.28418 0.29422 0.29932 0.30368 0.30923 0.31333 0.32256 0.32990 0.33179 0.33964 0.34686 0.35038 0.35743 0.35993 0.36804 0.37087 0.37481 0.38155 0.38460 0.39836 0.39993 0.40663 0.41648 0.42006 0.42735 0.43776 0.44015 0.44595 0.45256 0.46204 0.46271 0.47265 0.48897 0.49858 0.50484 0.51050 0.53073 0.53462 0.53547 0.55276 0.56040 0.58083 0.59677 0.60055 0.60820 0.61339 0.62730 0.63071 0.65526 0.66519 0.67173 0.68502 0.70181 0.71074 0.72938 0.75730 0.76729 0.77545 0.78353 0.79786 0.80288 0.81529 0.82078 0.82853 0.84490 0.84907 0.86166 0.87353 0.88612 0.89937 0.91375 0.91870 0.94143 0.95003 0.97482 0.98565 1.00408 1.00710 1.01518 1.02597 1.03821 1.04749 1.05315 1.06593 1.09541 1.09974 1.10931 1.13631 1.15214 1.16391 1.17557 1.21693 1.22421 1.24505 1.26523 1.27104 1.33445 1.35389 1.40666 1.44430 1.49919 1.58648 1.68866 1.71372 1.74617 1.76734 22.24693 22.31241 22.46406 22.47529 22.51892 22.55962 22.56593 22.57423 22.57696 22.60884 22.62670 22.67205 22.67787 22.69618 22.75264 22.77690 31.45631 31.50916 41.44742 41.53116 41.54423 41.56565 41.58538 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 35 O O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.189259 -0.205669 -0.252832 -0.432365 -0.246685 -0.236435 -0.387571 -0.531295 0.243317 0.195009 0.187743 0.112449 0.105515 0.174719 0.023628 0.349208 -0.421765 -0.357407 -0.360509 -0.213719 -0.212687 0.111210 -0.788844 0.314534 0.259820 0.279546 0.269243 0.267528 0.336524 0.236340 0.235865 0.255402 0.245443 0.244246 0.389753 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O O N N C C C C C C C C C C C C C C C C -0.189259 -0.205669 -0.252832 -0.042612 -0.246685 -0.236435 -0.051046 0.043059 0.243317 0.195009 0.187743 0.112449 0.105515 0.174719 0.023628 0.349208 -0.142219 -0.088163 -0.092981 0.022621 0.023178 0.111210 -0.043753 0.00000 1.09850088e+00 -6.61338163e-01 -1.70644580e+00 2.77429768e+02 2.16187545e+01 1.70041216e+02 -1.94633529e+01 -8.73329621e+00 1.77518549e+02 -0.0010 -0.0010 -0.0008 3.8275 4.3903 7.3736 16.7929 31.1360 38.6308 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.6180 31.1036 38.6252 54.6269 73.4039 104.5779 115.3906 139.2482 147.0858 159.2573 176.0848 178.4691 213.1898 240.2222 281.4951 287.6727 303.3568 327.6060 344.8585 366.2580 395.4337 411.4730 456.0086 470.1771 486.8314 521.9284 526.5037 550.5171 583.8611 593.1479 615.7794 627.9340 629.5968 658.4807 681.7697 696.5147 709.5444 727.5619 752.0256 772.6452 788.0519 792.0959 801.3658 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