Gaussian 09 GINC-KIMIK2133 CBGUSER 000079420 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 184.14919999999995 0 1 AuxInfo=1/0/N:15,14,7,8,13,11,3,4,12,10,5,9,6,2,1/E:(3,4)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:33O1CCCC3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s2;s2;s1s4s6;s6;s5;s11;s10s12;s10;s12;s3;s3;s4;s4;s7;s7;s7;s8;s8;s8;s11;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16554.inp" -scrdir="/scratch/" chk=000079420.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000079420 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 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 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 10 10 11 11 12 12 13 14 14 14 15 15 15 9 3 4 7 8 5 16 17 9 18 19 6 11 9 10 20 21 22 23 24 25 13 14 12 26 13 15 27 28 29 30 31 32 33 1.2281 1.5415 1.5369 1.5426 1.5405 1.5059 1.0983 1.098 1.5142 1.097 1.0974 1.4016 1.4026 1.4834 1.4004 1.0961 1.0945 1.096 1.0959 1.0959 1.0959 1.3943 1.4959 1.3951 1.0881 1.3924 1.4914 1.0876 1.0948 1.0967 1.0948 1.0953 1.0946 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A62 A63 3 3 3 4 4 7 2 2 2 5 5 16 2 2 2 9 9 18 3 3 6 5 5 9 2 2 2 20 20 21 2 2 2 23 23 24 1 1 4 6 6 13 5 5 12 11 11 13 10 10 12 10 10 10 28 28 29 12 12 12 31 31 32 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 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 14 14 14 15 15 15 15 15 15 4 7 8 7 8 8 5 16 17 16 17 17 9 18 19 18 19 19 6 11 11 9 10 10 20 21 22 21 22 22 23 24 25 24 25 25 4 6 6 13 14 14 12 26 26 13 15 15 12 27 27 28 29 30 29 30 30 31 32 33 32 33 33 109.4225 110.9791 108.8681 110.7047 108.9019 107.9094 113.1925 110.0136 109.3753 107.3016 109.7631 106.9951 113.683 109.7986 110.7814 107.9078 106.8568 107.5762 121.7676 119.3119 118.8829 120.2021 120.4111 119.3868 110.938 112.4656 110.9418 107.3204 107.5299 107.4172 111.3005 111.1658 111.1512 107.6071 107.6427 107.7971 121.1149 120.3862 118.4342 119.9794 123.9536 116.067 120.6639 119.566 119.7694 119.9982 119.9669 120.0348 120.052 120.64 119.308 111.0715 111.76 111.0594 105.8231 110.9977 105.9016 111.138 110.0668 111.2008 108.7242 106.9512 108.6569 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 7 7 7 8 8 8 3 3 3 7 7 7 8 8 8 3 3 3 4 4 4 8 8 8 3 3 3 4 4 4 7 7 7 2 2 16 16 17 17 2 2 18 18 19 19 3 3 11 11 3 3 6 6 5 5 10 10 5 5 9 9 6 6 14 14 6 6 6 13 13 13 5 5 26 26 11 11 15 15 11 11 11 13 13 13 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 11 11 11 11 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 15 15 5 16 17 5 16 17 5 16 17 9 18 19 9 18 19 9 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 6 11 6 11 6 11 1 6 1 6 1 6 9 10 9 10 12 26 12 26 1 4 1 4 13 14 13 14 12 27 12 27 28 29 30 28 29 30 13 15 13 15 10 27 10 27 31 32 33 31 32 33 50.8396 -69.1868 173.5652 -71.6199 168.3537 51.1057 169.754 49.7276 -67.5204 -52.5466 -173.5278 67.7937 70.0766 -50.9046 -169.5831 -171.4401 67.5787 -51.0998 -178.429 61.3618 -58.9741 59.8585 -60.3507 179.3134 -59.2259 -179.4352 60.2289 -59.6412 -179.5827 60.3356 59.5986 -60.3429 179.5754 179.8233 59.8818 -60.1999 -26.366 155.8901 95.197 -82.5469 -148.8762 33.3799 -153.7539 29.1613 -31.7194 151.1958 83.717 -93.3678 0.9884 -179.0622 178.7417 -1.3089 179.0145 -1.2722 1.2051 -179.0816 -179.4038 -2.297 0.6463 177.7531 0.6353 -179.3172 -179.4149 0.6326 0.1677 -179.8813 -179.8761 0.0748 61.1493 179.0812 -62.8962 -118.8049 -0.873 117.1496 -0.4218 179.4453 179.8655 -0.2674 -0.2743 179.7741 179.8587 -0.0929 148.5604 -90.9323 29.5314 -31.5725 88.9347 -150.6015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 40272 LenC2= 7527 LenP2D= 25397. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.65D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00233 0.00242 0.00564 0.00740 0.00876 0.01112 0.01433 0.01584 0.01630 0.01817 0.02103 0.02108 0.02160 0.02174 0.02616 0.03750 0.03966 0.04549 0.04688 0.05180 0.05342 0.05388 0.05455 0.05517 0.05582 0.06539 0.07132 0.07173 0.07186 0.07314 0.08674 0.09510 0.09632 0.10848 0.13378 0.15680 0.15753 0.15978 0.15985 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16007 0.16007 0.16036 0.16204 0.16385 0.19981 0.23437 0.23630 0.24425 0.24838 0.24935 0.25029 0.26838 0.27388 0.28324 0.29535 0.29952 0.31057 0.32235 0.32901 0.33504 0.33906 0.33910 0.33970 0.34029 0.34117 0.34124 0.34137 0.34140 0.34154 0.34180 0.34209 0.34245 0.34262 0.34438 0.34527 0.34783 0.35046 0.35076 0.36206 0.40794 0.43690 0.45399 0.46668 0.48526 0.52638 0.84829 RFO step: Lambda=-4.23641789D-08. 1 2 3 0.00148279 0.00000113 0.00000000 0.00000144 0.00000124 0.00000124 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 2.40228 2.93240 2.93158 2.93087 2.92457 2.87940 2.10116 2.09249 2.89444 2.08813 2.10128 2.71081 2.66616 2.82554 2.72104 2.08987 2.08735 2.09044 2.09172 2.09016 2.09146 2.67249 2.86691 2.67303 2.07412 2.67675 2.86714 2.07354 2.08587 2.08708 2.08577 2.08648 2.09324 2.08623 1.86124 1.93596 1.91554 1.92990 1.91428 1.90653 1.99085 1.88502 1.92188 1.89672 1.91059 1.85343 1.99939 1.95054 1.89732 1.87534 1.86960 1.86552 2.12208 2.06996 2.09098 2.07689 2.08407 2.12220 1.92929 1.95511 1.92901 1.88175 1.88362 1.88266 1.94390 1.93490 1.93617 1.88287 1.88403 1.87951 2.07698 2.14746 2.05859 2.06943 2.15503 2.05871 2.12262 2.07716 2.08341 2.06035 2.11300 2.10963 2.13881 2.06803 2.07634 1.94635 1.92356 1.95003 1.90494 1.83073 1.90561 1.94629 1.93429 1.94770 1.87041 1.88927 1.87245 0.91696 -1.19352 3.07290 -1.18550 2.98720 0.97044 2.98932 0.87883 -1.13793 -0.97305 -3.11111 1.11724 1.13329 -1.00477 -3.05961 -3.04623 1.09889 -0.95594 3.10044 1.00144 -1.09851 1.03921 -1.05978 3.12345 -1.06907 3.11513 1.01517 -1.02341 -3.12014 1.07566 1.01594 -1.08079 3.11500 3.13372 1.03699 -1.05040 -0.48877 2.67274 1.61520 -1.50648 -2.65080 0.51071 -2.57816 0.58172 -0.39985 2.76002 1.59935 -1.52397 0.03758 -3.11124 -3.12416 0.01020 3.10983 -0.03052 -0.01221 3.13062 3.07914 -0.08153 -0.05506 3.06746 0.00196 3.13804 3.13613 -0.01097 -0.01283 3.13322 3.13396 -0.00317 1.05770 -3.10688 -0.98494 -2.08937 0.02923 2.15118 0.00173 3.12114 -3.14110 -0.02169 0.01107 -3.13500 -3.10838 0.02873 2.61219 -1.58880 0.49688 -0.55221 1.52998 -2.66753 -0.00002 -0.00002 -0.00003 0.00003 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00005 0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00005 -0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00006 -0.00018 -0.00018 0.00020 -0.00003 0.00015 0.00001 0.00004 0.00005 0.00001 0.00008 -0.00015 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-0.00063 -0.00067 -0.00058 -0.00071 -0.00075 -0.00068 -0.00082 -0.00085 -0.00074 -0.00076 -0.00073 -0.00084 -0.00086 -0.00083 -0.00077 -0.00079 -0.00076 -0.00098 -0.00100 -0.00100 -0.00071 -0.00073 -0.00073 -0.00084 -0.00086 -0.00087 0.00213 0.00216 0.00251 0.00254 0.00217 0.00220 0.00113 0.00138 0.00123 0.00149 0.00111 0.00136 -0.00115 -0.00064 -0.00118 -0.00067 0.00031 0.00022 0.00034 0.00024 -0.00036 -0.00062 -0.00088 -0.00115 0.00051 0.00051 0.00103 0.00104 -0.00001 -0.00007 -0.00001 -0.00008 -0.00091 -0.00078 -0.00052 -0.00091 -0.00077 -0.00052 0.00016 0.00007 0.00026 0.00017 -0.00032 -0.00026 -0.00024 -0.00017 -0.00121 -0.00131 -0.00131 -0.00130 -0.00140 -0.00140 2.40222 2.93224 2.93140 2.93105 2.92452 2.87956 2.10116 2.09253 2.89445 2.08814 2.10133 2.71063 2.66624 2.82553 2.72116 2.08985 2.08732 2.09043 2.09169 2.09014 2.09146 2.67234 2.86687 2.67294 2.07412 2.67678 2.86711 2.07358 2.08589 2.08701 2.08576 2.08646 2.09325 2.08620 1.86144 1.93584 1.91560 1.92981 1.91429 1.90649 1.99105 1.88529 1.92186 1.89658 1.91038 1.85330 1.99925 1.95062 1.89749 1.87547 1.86944 1.86542 2.12234 2.06971 2.09096 2.07688 2.08408 2.12221 1.92931 1.95500 1.92896 1.88182 1.88364 1.88272 1.94380 1.93488 1.93615 1.88294 1.88408 1.87954 2.07710 2.14754 2.05838 2.06942 2.15497 2.05878 2.12264 2.07713 2.08342 2.06032 2.11308 2.10956 2.13882 2.06801 2.07635 1.94626 1.92354 1.94994 1.90511 1.83051 1.90587 1.94624 1.93428 1.94768 1.87038 1.88939 1.87247 0.91571 -1.19493 3.07152 -1.18668 2.98587 0.96912 2.98822 0.87759 -1.13916 -0.97355 -3.11174 1.11657 1.13271 -1.00548 -3.06036 -3.04691 1.09808 -0.95680 3.09970 1.00068 -1.09924 1.03838 -1.06064 3.12262 -1.06983 3.11433 1.01441 -1.02439 -3.12114 1.07465 1.01523 -1.08152 3.11427 3.13288 1.03613 -1.05127 -0.48664 2.67490 1.61771 -1.50394 -2.64864 0.51290 -2.57703 0.58309 -0.39862 2.76151 1.60046 -1.52260 0.03643 -3.11188 -3.12534 0.00953 3.11014 -0.03031 -0.01187 3.13086 3.07877 -0.08215 -0.05595 3.06631 0.00247 3.13855 3.13716 -0.00994 -0.01284 3.13315 3.13395 -0.00325 1.05679 -3.10766 -0.98546 -2.09028 0.02846 2.15066 0.00189 3.12121 -3.14085 -0.02153 0.01075 -3.13526 -3.10862 0.02856 2.61098 -1.59011 0.49556 -0.55351 1.52858 -2.66893 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000009 0.007143 0.001483 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.566149e-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 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 10 10 11 11 12 12 13 14 14 14 15 15 15 9 3 4 7 8 5 16 17 9 18 19 6 11 9 10 20 21 22 23 24 25 13 14 12 26 13 15 27 28 29 30 31 32 33 1.2712 1.5518 1.5513 1.5509 1.5476 1.5237 1.1119 1.1073 1.5317 1.105 1.1119 1.4345 1.4109 1.4952 1.4399 1.1059 1.1046 1.1062 1.1069 1.1061 1.1068 1.4142 1.5171 1.4145 1.0976 1.4165 1.5172 1.0973 1.1038 1.1044 1.1037 1.1041 1.1077 1.104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 A62 A63 3 3 3 4 4 7 2 2 2 5 5 16 2 2 2 9 9 18 3 3 6 5 5 9 2 2 2 20 20 21 2 2 2 23 23 24 1 1 4 6 6 13 5 5 12 11 11 13 10 10 12 10 10 10 28 28 29 12 12 12 31 31 32 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 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 14 14 14 15 15 15 15 15 15 4 7 8 7 8 8 5 16 17 16 17 17 9 18 19 18 19 19 6 11 11 9 10 10 20 21 22 21 22 22 23 24 25 24 25 25 4 6 6 13 14 14 12 26 26 13 15 15 12 27 27 28 29 30 29 30 30 31 32 33 32 33 33 106.6415 110.9224 109.7522 110.5753 109.6801 109.2364 114.0671 108.0036 110.1158 108.674 109.4685 106.1939 114.5563 111.7579 108.7085 107.4491 107.1202 106.8862 121.5862 118.5998 119.8043 118.9971 119.4086 121.593 110.5401 112.0197 110.524 107.8162 107.9233 107.8682 111.3774 110.8614 110.9346 107.8804 107.947 107.6882 119.0024 123.0402 117.9486 118.5697 123.4743 117.9553 121.617 119.0123 119.3707 118.0491 121.0659 120.8726 122.5447 118.4894 118.9655 111.5175 110.2119 111.7286 109.1452 104.893 109.1836 111.5144 110.8269 111.5949 107.1667 108.2471 107.2833 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 7 7 7 8 8 8 3 3 3 7 7 7 8 8 8 3 3 3 4 4 4 8 8 8 3 3 3 4 4 4 7 7 7 2 2 16 16 17 17 2 2 18 18 19 19 3 3 11 11 3 3 6 6 5 5 10 10 5 5 9 9 6 6 14 14 6 6 6 13 13 13 5 5 26 26 11 11 15 15 11 11 11 13 13 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 11 11 11 11 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 15 5 16 17 5 16 17 5 16 17 9 18 19 9 18 19 9 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 6 11 6 11 6 11 1 6 1 6 1 6 9 10 9 10 12 26 12 26 1 4 1 4 13 14 13 14 12 27 12 27 28 29 30 28 29 30 13 15 13 15 10 27 10 27 31 32 33 31 32 52.5381 -68.3839 176.0643 -67.9239 171.1541 55.6022 171.2753 50.3533 -65.1985 -55.7517 -178.2537 64.0129 64.9329 -57.5691 -175.3025 -174.536 62.962 -54.7714 177.6418 57.3784 -62.9401 59.5426 -60.7209 178.9606 -61.2529 178.4836 58.1651 -58.6369 -178.7707 61.6306 58.2089 -61.9249 178.4764 179.549 59.4152 -60.1835 -28.0044 153.1368 92.5439 -86.3149 -151.8798 29.2614 -147.7175 33.3298 -22.9098 158.1375 91.6359 -87.3168 2.1534 -178.2607 -179.0013 0.5846 178.1801 -1.7489 -0.6996 179.3714 176.4215 -4.6712 -3.1549 175.7524 0.1124 179.7967 179.6871 -0.6286 -0.7354 179.5204 179.5627 -0.1815 60.6015 -178.0112 -56.4328 -119.7124 1.6749 123.2533 0.0994 178.8283 -179.9719 -1.2429 0.6344 -179.6225 -178.0971 1.6459 149.6676 -91.0318 28.4689 -31.6393 87.6613 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.14919999999995 AuxInfo=1/0/N:15,14,7,8,13,11,3,4,12,10,5,9,6,2,1/E:(3,4)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:33O1CCCC3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s2;s2;s1s4s6;s6;s5;s11;s10s12;s10;s12;s3;s3;s4;s4;s7;s7;s7;s8;s8;s8;s11;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.659584 0.000000 4.168727 1.541534 0.000000 2.392296 1.536856 2.512740 0.000000 3.612582 2.544088 1.505875 2.912428 0.000000 2.356258 2.920530 2.540567 2.575367 1.401588 0.000000 4.062975 1.542610 2.541405 2.533367 3.154769 3.419843 0.000000 4.879092 1.540548 2.507108 2.503832 3.865725 4.380699 2.492894 0.000000 1.228123 2.554263 2.940724 1.514211 2.501380 1.483439 3.143249 3.877586 0.000000 2.796482 4.301415 3.823434 3.856190 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 1.13244 0.85920 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AuxInfo=1/0/N:15,14,7,8,13,11,3,4,12,10,5,9,6,2,1/E:(3,4)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:33O1CCCC3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s2;s2;s1s4s6;s6;s5;s11;s10s12;s10;s12;s3;s3;s4;s4;s7;s7;s7;s8;s8;s8;s11;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.698522 0.000000 4.226453 1.551760 0.000000 2.418707 1.551327 2.488650 0.000000 3.700616 2.580332 1.523710 2.912068 0.000000 2.434004 2.983162 2.582479 2.593913 1.434499 0.000000 4.024369 1.550950 2.555833 2.550138 3.155272 3.429206 0.000000 4.920628 1.547615 2.535010 2.533533 3.915661 4.455597 2.526297 0.000000 1.271232 2.593763 2.957836 1.531672 2.524474 1.495211 3.131138 3.930019 0.000000 2.947729 4.403603 3.892867 3.930706 2.481865 1.439913 4.646409 5.892540 2.562189 0.000000 4.889808 3.833144 2.523963 4.321673 1.410873 2.461760 4.210668 5.043428 3.820162 2.842992 0.000000 5.180874 5.011417 3.842742 5.235255 2.466544 2.865737 5.244816 6.336686 4.360510 2.482274 1.414509 0.000000 4.356094 5.207435 4.343364 5.044699 2.820630 2.453780 5.396614 6.660748 3.838707 1.414218 2.427251 1.416474 0.000000 2.770525 5.402192 5.186676 4.587055 3.900337 2.604751 5.558331 6.869820 3.060048 1.517103 4.358293 3.841725 2.512603 0.000000 6.673944 6.351419 5.073493 6.710272 3.857599 4.382691 6.509866 7.588219 5.877332 3.867431 2.552978 1.517223 2.552237 5.058852 0.000000 4.605129 2.170437 1.111886 2.764700 2.154735 3.104776 3.499024 2.668915 3.379653 4.366208 3.000787 4.279699 4.798046 5.615997 5.447347 0.000000 5.221398 2.194528 1.107299 3.467468 2.161586 3.438727 2.767710 2.821714 3.963857 4.616167 2.638796 4.037898 4.815491 5.998890 5.033885 1.774579 0.000000 2.517036 2.213249 3.478435 1.104989 3.939211 3.466003 2.800587 2.824528 2.140567 4.683913 5.345872 6.207418 5.901866 5.085466 7.694964 3.780270 4.355184 0.000000 2.925794 2.179367 2.735175 1.111949 3.261032 3.048754 3.504750 2.713484 2.141303 4.330548 4.601861 5.534123 5.388998 4.981493 6.976357 2.543049 3.764361 1.780794 0.000000 4.128348 2.198202 3.519734 2.797877 4.133139 4.156643 1.105911 2.783695 3.504751 5.333072 5.263892 6.231899 6.233185 6.019693 7.533331 4.342584 3.799940 2.593809 3.788248 0.000000 3.624097 2.215885 2.809927 2.829269 2.833296 2.878415 1.104580 3.507239 2.823872 3.875782 3.778324 4.584467 4.597501 4.743322 5.853216 3.854171 3.088267 3.163361 3.858978 1.786238 0.000000 5.095676 2.198223 2.832423 3.515912 3.590982 4.188895 1.106211 2.758159 4.137521 5.355968 4.378715 5.495798 5.885968 6.402580 6.589071 3.786135 2.591216 3.817888 4.350343 1.788774 1.787072 0.000000 5.176832 2.206615 2.785059 2.779933 4.168477 4.716847 3.505308 1.106889 4.195811 6.140805 5.267086 6.560093 6.896556 7.111945 7.797231 2.451484 3.191189 3.171159 2.492631 3.802158 4.382578 3.786752 0.000000 5.042434 2.199464 3.507159 2.802112 4.757107 5.065629 2.772556 1.106066 4.264836 6.481207 5.967255 7.198142 7.385299 7.287011 8.503437 3.700244 3.834210 2.641660 3.079511 2.571076 3.803438 3.098112 1.788959 0.000000 5.836318 2.200912 2.802729 3.507090 4.268142 5.062581 2.780273 1.106755 4.774350 6.466153 5.175327 6.538704 7.059439 7.571620 7.647323 3.013503 2.637114 3.846107 3.735779 3.147894 3.796960 2.551067 1.790274 1.786665 0.000000 5.838778 4.143748 2.699389 4.921471 2.167327 3.451884 4.529421 5.112423 4.690381 3.940552 1.097575 2.174490 3.424567 5.455717 2.757283 3.072268 2.393349 5.952257 5.140202 5.629423 4.274036 4.446498 5.309494 6.116588 5.026298 0.000000 5.033930 6.275899 5.440443 6.029478 3.917885 3.444604 6.396288 7.743783 4.721773 2.164349 3.421215 2.171591 1.097273 2.675314 2.747982 5.869707 5.890216 6.830717 6.363244 7.187675 5.529293 6.887846 7.974716 8.442268 8.151438 4.330774 0.000000 2.515307 5.380277 5.439838 4.551233 4.284938 2.943421 5.287439 6.851088 3.056260 2.179077 4.889320 4.500709 3.250899 1.103793 5.739422 6.007300 6.228989 4.845323 5.132630 5.587382 4.416907 6.172523 7.225927 7.126946 7.562878 5.967698 3.443491 0.000000 3.859358 6.398642 6.040946 5.662564 4.643858 3.500935 6.503066 7.884905 4.143003 2.163137 4.814873 3.987132 2.570675 1.104438 4.942471 6.458996 6.774153 6.187641 6.025125 7.008272 5.622317 7.276833 8.118442 8.346053 8.535887 5.887287 2.257173 1.799379 0.000000 2.506783 5.530410 5.401738 4.466889 4.270249 2.920621 5.914259 6.886606 3.013428 2.181666 4.896200 4.523306 3.273788 1.103740 5.783156 5.651325 6.336340 4.904282 4.666268 6.297573 5.247665 6.843547 6.991352 7.255989 7.699654 5.976735 3.476943 1.750099 1.799764 0.000000 7.036603 7.172754 5.919231 7.350608 4.610912 4.901266 7.391740 8.446519 6.378191 4.120830 3.421257 2.179390 2.724681 5.078131 1.104117 6.205209 5.998138 8.325028 7.552465 8.379690 6.686216 7.563571 8.592032 9.346869 8.587569 3.744674 2.515252 5.861189 4.748181 5.754917 0.000000 7.104250 6.698808 5.527171 7.173775 4.357062 4.873459 6.605750 7.958467 6.337484 4.344708 3.091905 2.173483 3.066881 5.469247 1.107695 6.065814 5.358074 8.094979 7.580486 7.605173 5.875630 6.582335 8.300525 8.827920 7.934062 3.208884 3.160090 5.987573 5.310945 6.328519 1.779894 0.000000 7.292080 6.501190 5.085168 7.006012 4.109118 4.906507 6.786802 7.576304 6.372225 4.634810 2.715859 2.180293 3.431760 5.928976 1.103983 5.320836 4.898759 8.043915 7.169142 7.860488 6.280067 6.750940 7.702753 8.566186 7.531147 2.505565 3.751456 6.641962 5.897337 6.557114 1.789185 1.781121 0.000000 0.9067784 0.4695304 0.3361876 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= 184 184 184 184 184 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 40272 LenC2= 7513 LenP2D= 25251. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.90D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 184 184 184 184 184 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -618.319860577442 -618.398315388720 -0.078454811278 -618.594990642892 -0.196675254172 -615.714330183967 2.880660458925 -618.335325668146 -2.620995484180 -618.665347701989 -0.330022033843 -618.684068602965 -0.018720900976 -618.685563472613 -0.001494869648 -618.685858410118 -0.000294937505 -618.685862184554 -0.000003774436 -618.685899240663 -0.000037056108 -618.685899618456 -0.000000377793 -618.685899544349 0.000000074106 -618.685899717046 -0.000000172696 -618.685899722446 -0.000000005401 -618.685899722965 -0.000000000519 -618.685899723071 -0.000000000105 -618.685899723059 0.000000000011 -618.685899723 18 6.163818907383e+02 -3.447756186365e+03 1.208139269010e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626652. IVT= 125008 IEndB= 125008 NGot= 4160749568 MDV= 4009392425 LenX= 4009392425 LenY= 4009357388 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.93476002e-01 1.34014976e+00 4.47729343e-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 8 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 1 1 1 1 1 1 -0.008567539 -0.059302875 -0.003738932 -0.009469213 0.007279406 0.001983209 0.000067501 -0.004549643 -0.003430731 0.000868422 0.002664254 -0.007194554 0.002568565 0.016606963 0.001001921 -0.017732871 -0.004755313 0.000008618 0.002764121 -0.001455752 0.000185577 0.000425606 -0.000266980 0.000663644 0.001508825 0.043275278 0.004979031 0.021425543 -0.016804344 -0.004303440 -0.009894208 0.001774630 -0.000311120 0.009223278 0.010928965 0.002636372 0.000401367 0.001033154 -0.000243293 0.008970677 -0.008767024 -0.001824575 0.006315091 0.004420730 0.003983789 -0.004477477 0.001729647 0.007511366 0.000107473 0.005599262 -0.001079811 -0.003983771 -0.004875096 0.000158803 -0.002070394 0.001189924 0.007840943 -0.005247465 -0.003547374 -0.001209424 0.006289314 -0.002899727 -0.002188660 -0.000527481 0.006377826 -0.001446879 -0.000122472 0.000101697 0.007181027 -0.005168995 -0.003344951 -0.002517350 -0.000757667 0.006445074 -0.002682785 -0.000400555 0.006114803 0.000309020 0.003950583 -0.003723710 -0.000413695 -0.007441937 -0.006569225 0.001692362 0.008548329 0.004243250 -0.000643860 -0.007690670 -0.006473648 -0.000696690 0.005952164 -0.002586131 -0.000558796 0.004415431 0.003698292 -0.006354976 -0.000249575 0.006438638 0.000703889 0.059302875 0.009376822 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -618.698943273866 -618.698970119174 -0.000026845308 -618.698969838705 0.000000280470 -618.698970237747 -0.000000399043 -618.698970288050 -0.000000050303 -618.698970293787 -0.000000005737 -618.698970294049 -0.000000000262 -618.698970294081 -0.000000000032 -618.698970294083 -0.000000000002 -618.698970294 9 6.154240845214e+02 -3.418386272189e+03 1.194005368338e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626652. IVT= 125008 IEndB= 125008 NGot= 4160749568 MDV= 4009392425 LenX= 4009392425 LenY= 4009357388 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= 17391 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 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 -18.738314 -9.976882 -9.923807 -9.922552 -9.922492 -9.920574 -9.912045 -9.903186 -9.901906 -9.900541 -9.898132 -9.895422 -9.886433 -9.881521 -9.877946 -0.932741 -0.792650 -0.759130 -0.713054 -0.700812 -0.659490 -0.631242 -0.621312 -0.616638 -0.609916 -0.536908 -0.525920 -0.502853 -0.469973 -0.439364 -0.427404 -0.413579 -0.399284 -0.394047 -0.382700 -0.378407 -0.372475 -0.365991 -0.357905 -0.352459 -0.348312 -0.337800 -0.334774 -0.331726 -0.324958 -0.317196 -0.311312 -0.304310 -0.290584 -0.283430 -0.282682 -0.274890 -0.218918 -0.216043 -0.184821 -0.083674 -0.037029 -0.000537 0.069658 0.089358 0.090341 0.097769 0.108334 0.113485 0.115185 0.125826 0.136269 0.141562 0.142676 0.145365 0.153345 0.154635 0.156334 0.161825 0.163548 0.168687 0.173645 0.182510 0.190938 0.195403 0.198753 0.203860 0.219489 0.225786 0.239813 0.241312 0.244913 0.248541 0.255593 0.262011 0.270463 0.274707 0.279227 0.282138 0.300711 0.312820 0.315005 0.318686 0.338231 0.343245 0.345996 0.359918 0.364536 0.370380 0.374358 0.382822 0.394673 0.403288 0.406418 0.412058 0.419102 0.421745 0.435555 0.458185 0.465200 0.471277 0.480998 0.495317 0.500422 0.511777 0.524157 0.530920 0.553064 0.561808 0.582321 0.591552 0.603234 0.623458 0.645050 0.660644 0.677091 0.718388 0.770725 0.792898 0.816935 0.834412 0.843313 0.866998 0.888297 0.898438 0.920368 0.931634 0.954038 0.972605 0.988468 0.997050 1.012590 1.033085 1.047956 1.075705 1.082582 1.096187 1.105479 1.117774 1.126003 1.136918 1.146464 1.158640 1.166607 1.181820 1.223137 1.249626 1.265709 1.273456 1.281849 1.311984 1.361201 1.410959 1.419596 1.457464 1.745154 22.323306 22.518769 22.554288 22.594017 22.617288 22.634348 22.649292 22.656693 22.659316 22.685094 22.693203 22.722778 22.737560 22.812092 41.580645 29.116746 15.955440 15.955810 15.955034 15.954244 15.960492 15.952802 15.955702 15.953046 15.953415 15.955842 15.954702 15.956292 15.956344 15.955458 2.607046 1.470909 1.378095 1.538766 1.518297 1.529879 1.384479 1.416736 1.379623 1.501025 1.546761 1.457733 1.487533 1.313569 1.178941 1.219585 1.134020 1.168115 1.044490 1.120830 1.061157 1.326131 1.245289 1.047363 1.494834 1.209650 1.265950 1.275119 1.144309 1.316251 1.250079 1.315850 1.360005 1.303084 1.513731 1.347414 1.428863 1.371861 1.195500 2.351798 1.771483 1.407000 1.679302 1.076178 1.102285 1.207142 1.367413 1.143405 1.132908 1.154814 1.297588 1.193266 1.234634 1.025733 1.136708 1.146891 1.094488 1.114564 0.948321 0.981465 1.237598 1.167226 0.995772 1.021427 1.121380 1.227486 1.400006 1.439045 1.610738 1.486133 1.490831 1.510595 1.552461 1.344260 1.477695 1.571394 1.411257 1.244427 1.584719 1.634327 1.581318 1.707929 1.346873 1.615402 1.982422 1.638977 1.500380 1.596991 2.032145 1.769169 2.019158 1.853779 2.070195 1.764080 2.195037 1.809598 1.970227 2.291350 2.356359 2.364314 2.346039 1.689029 2.061874 1.787629 2.001702 2.172192 2.487487 1.797971 2.027100 1.906389 1.978119 2.284247 2.763050 3.380043 2.096426 2.277897 2.309996 2.149618 2.293328 2.567997 3.013550 2.379344 2.295757 3.099809 2.655578 2.988721 2.841181 3.073996 3.031576 2.996239 2.949208 2.798589 2.954392 2.758788 2.621916 2.725957 2.696744 2.600265 2.743355 2.778588 2.674742 2.755910 2.732054 2.830630 2.709832 3.002289 2.945907 2.592270 2.674776 2.858894 2.814900 2.791265 2.853123 2.936632 2.923657 5.190164 57.413593 57.416657 57.413560 57.410710 57.411317 57.395717 57.399152 57.396435 57.391361 57.391037 57.383314 57.393028 57.398913 57.386837 105.842188 6.154240845214D+02 PT1875.800S 2017-06-12T08:48:39.000+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 O 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 H H H H H H -0.197374 0.317690 -0.615539 -0.541740 0.457533 -0.118059 -0.746020 -0.755956 0.037350 0.413354 -0.650389 0.511375 -0.661600 -0.803215 -0.820885 0.234169 0.223846 0.241261 0.246896 0.217529 0.239969 0.213556 0.213515 0.222293 0.217866 0.248940 0.253473 0.245346 0.215525 0.245827 0.227684 0.239785 0.225994 0.00000 -9.92057 -9.91205 -9.90319 -9.90191 -9.90054 -9.89813 -9.89542 -9.88643 -9.88152 -9.87795 -0.93274 -0.79265 -0.75913 -0.71305 -0.70081 -0.65949 -0.63124 -0.62131 -0.61664 -0.60992 -0.53691 -0.52592 -0.50285 -0.46997 -0.43936 -0.42740 -0.41358 -0.39928 -0.39405 -0.38270 -0.37841 -0.37248 -0.36599 -0.35791 -0.35246 -0.34831 -0.33780 -0.33477 -0.33173 -0.32496 -0.31720 -0.31131 -0.30431 -0.29058 -0.28343 -0.28268 -0.27489 -0.21892 -0.21604 -0.18482 -0.08367 -0.03703 -0.00054 0.06966 0.08936 0.09034 0.09777 0.10833 0.11349 0.11519 0.12583 0.13627 0.14156 0.14268 0.14536 0.15335 0.15463 0.15633 0.16183 0.16355 0.16869 0.17364 0.18251 0.19094 0.19540 0.19875 0.20386 0.21949 0.22579 0.23981 0.24131 0.24491 0.24854 0.25559 0.26201 0.27046 0.27471 0.27923 0.28214 0.30071 0.31282 0.31501 0.31869 0.33823 0.34325 0.34600 0.35992 0.36454 0.37038 0.37436 0.38282 0.39467 0.40329 0.40642 0.41206 0.41910 0.42175 0.43556 0.45819 0.46520 0.47128 0.48100 0.49532 0.50042 0.51178 0.52416 0.53092 0.55306 0.56181 0.58232 0.59155 0.60323 0.62346 0.64505 0.66064 0.67709 0.71839 0.77073 0.79290 0.81694 0.83441 0.84331 0.86700 0.88830 0.89844 0.92037 0.93163 0.95404 0.97260 0.98847 0.99705 1.01259 1.03308 1.04796 1.07571 1.08258 1.09619 1.10548 1.11777 1.12600 1.13692 1.14646 1.15864 1.16661 1.18182 1.22314 1.24963 1.26571 1.27346 1.28185 1.31198 1.36120 1.41096 1.41960 1.45746 1.74515 22.32331 22.51877 22.55429 22.59402 22.61729 22.63435 22.64929 22.65669 22.65932 22.68509 22.69320 22.72278 22.73756 22.81209 41.58065 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 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 -18.73831 -9.97688 -9.92381 -9.92255 -9.92249 -9.92057 -9.91205 -9.90319 -9.90191 -9.90054 -9.89813 -9.89542 -9.88643 -9.88152 -9.87795 -0.93274 -0.79265 -0.75913 -0.71305 -0.70081 -0.65949 -0.63124 -0.62131 -0.61664 -0.60992 -0.53691 -0.52592 -0.50285 -0.46997 -0.43936 -0.42740 -0.41358 -0.39928 -0.39405 -0.38270 -0.37841 -0.37248 -0.36599 -0.35791 -0.35246 -0.34831 -0.33780 -0.33477 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 1.13253 0.85915 0.97355 0.87403 1.35197 1.05198 0.96418 0.43529 0.22029 0.36179 1.17439 0.81406 0.72413 0.48346 0.85718 0.84620 0.85804 -0.00943 0.00255 -0.05691 1.17426 0.81407 0.71929 0.70284 0.86461 0.90039 0.91185 0.09078 0.20529 0.22872 1.17428 0.81404 0.72317 0.67249 0.88270 0.88872 0.90784 0.16232 0.09236 0.22367 1.17442 0.81373 0.75787 0.41007 0.91689 0.91562 0.73705 -0.11112 -0.24018 0.18753 1.17432 0.81374 0.74057 0.53781 0.89939 0.90373 0.81138 -0.00689 -0.06930 0.23774 1.17425 0.81427 0.72249 0.71610 0.92603 0.91920 0.86113 0.23427 0.22586 0.13605 1.17427 0.81424 0.72435 0.71447 0.88138 0.90874 0.91122 0.17024 0.22118 0.22320 1.17464 0.81365 0.78812 0.37969 0.92754 0.85707 0.66910 0.12113 0.05462 0.18193 1.17446 0.81380 0.76041 0.41277 0.91522 0.91671 0.72196 -0.18989 -0.08996 0.17853 1.17433 0.81394 0.74527 0.59166 0.91421 0.93028 0.78897 0.14532 0.26923 0.25652 1.17445 0.81397 0.76158 0.38258 0.91094 0.91952 0.73260 -0.16130 -0.20731 0.19473 1.17437 0.81394 0.74770 0.58367 0.92626 0.91308 0.78359 0.23407 0.18565 0.25998 1.17419 0.81427 0.72499 0.72421 0.93252 0.86744 0.93291 0.22333 0.15291 0.25067 1.17419 0.81431 0.72353 0.73173 0.89363 0.91489 0.92550 0.18495 0.21857 0.23284 0.50942 0.26584 0.51362 0.26244 0.50904 0.24586 0.50667 0.26237 0.51060 0.27439 0.51140 0.25114 0.51117 0.28057 0.51111 0.27944 0.51045 0.26854 0.51053 0.27444 0.51676 0.23967 0.51658 0.24353 0.50450 0.24446 0.51433 0.27686 0.50467 0.24724 0.50963 0.26171 0.50588 0.25520 0.51016 0.26347 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O 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 H H H H H H -0.224758 0.306333 -0.612102 -0.541583 0.438140 -0.042505 -0.729652 -0.743287 0.032505 0.385979 -0.629746 0.478244 -0.622295 -0.797433 -0.814151 0.224736 0.223937 0.245110 0.230960 0.215008 0.237464 0.208262 0.209452 0.221005 0.215034 0.243568 0.239894 0.251047 0.208807 0.248083 0.228655 0.238912 0.226379 0.00000 3.35767102e-01 1.43445873e+00 1.01228729e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8534 3.6460 0.2573 3.7534 -80.7527 -95.7524 -91.5362 -3.1298 -1.6118 0.0997 8.5944 -6.4053 -2.1891 -3.1298 -1.6118 0.0997 34.1882 31.5918 9.0739 26.6449 1.8101 -1.6563 -2.5707 -5.6982 1.8628 0.1715 -2821.1606 -1489.5210 -306.1407 53.6067 4.0199 -20.2292 -10.3837 -11.6060 -8.7898 -721.9662 -551.2811 -284.9388 -4.2275 4.1211 10.3514 0 -618.6989703 5.306E-9 1.975E-5 6.38974,-4.7622141,-1.627526,-2.326919,-1.1983017,0.0741482 C01 [X(C14H18O1)] 0.3357671 1.4344587 0.1012287 @ -0.000005180 0.000017183 0.000002049 0.000014077 -0.000016011 0.000061145 -0.000044419 -0.000006931 -0.000021063 -0.000008562 0.000036339 -0.000038549 0.000000683 -0.000075359 -0.000008271 -0.000046627 0.000043359 -0.000014487 0.000000812 -0.000004178 -0.000045151 -0.000001534 -0.000007191 -0.000005268 0.000030521 -0.000007502 0.000019631 0.000071735 0.000005343 0.000000790 0.000029955 -0.000001425 0.000022639 -0.000020237 0.000026687 0.000003250 -0.000037356 -0.000022613 0.000006871 0.000046976 0.000010460 -0.000018137 0.000001280 0.000000712 0.000015852 0.000010894 0.000014620 -0.000003601 0.000004045 0.000002068 -0.000005855 -0.000003134 -0.000005176 0.000013047 0.000004047 -0.000011959 0.000009310 0.000003373 0.000000170 0.000002482 -0.000006124 0.000002780 0.000010656 -0.000003576 -0.000005618 0.000003263 0.000004067 -0.000005601 -0.000008660 0.000004214 -0.000001005 -0.000003134 0.000001263 -0.000006279 -0.000001191 -0.000002921 -0.000000423 -0.000000357 0.000004316 0.000000697 -0.000000639 -0.000016860 -0.000002426 0.000016535 -0.000013249 0.000015445 -0.000002728 -0.000009336 0.000003850 0.000000798 -0.000007785 0.000003593 0.000000078 0.000002442 -0.000003945 -0.000000693 -0.000007798 0.000000333 -0.000010609 184.14919999999995 AuxInfo=1/0/N:15,14,7,8,13,11,3,4,12,10,5,9,6,2,1/E:(3,4)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:33O1CCCC3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s2;s2;s1s4s6;s6;s5;s11;s10s12;s10;s12;s3;s3;s4;s4;s7;s7;s7;s8;s8;s8;s11;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000079420 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C14H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.14919999999995 0 1 AuxInfo=1/0/N:15,14,7,8,13,11,3,4,12,10,5,9,6,2,1/E:(3,4)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:33O1CCCC3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s2;s2;s1s4s6;s6;s5;s11;s10s12;s10;s12;s3;s3;s4;s4;s7;s7;s7;s8;s8;s8;s11;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17692.inp" -scrdir="/scratch/" chk=000079420-Freq.chk nprocshared=8 mem=31GB #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 000079420 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 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 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000117 0.000030 0.014449 0.003287 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.758980e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 990.2578278367 186 432 186 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.14919999999995 AuxInfo=1/0/N:15,14,7,8,13,11,3,4,12,10,5,9,6,2,1/E:(3,4)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:33O1CCCC3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s2;s2;s1s4s6;s6;s5;s11;s10s12;s10;s12;s3;s3;s4;s4;s7;s7;s7;s8;s8;s8;s11;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.698522 0.000000 4.226454 1.551760 0.000000 2.418707 1.551327 2.488650 0.000000 3.700616 2.580332 1.523711 2.912068 0.000000 2.434004 2.983161 2.582479 2.593913 1.434499 0.000000 4.024369 1.550949 2.555833 2.550138 3.155272 3.429205 0.000000 4.920628 1.547615 2.535010 2.533533 3.915661 4.455597 2.526296 0.000000 1.271232 2.593763 2.957836 1.531671 2.524473 1.495211 3.131138 3.930019 0.000000 2.947730 4.403603 3.892868 3.930706 2.481865 1.439913 4.646409 5.892541 2.562189 0.000000 4.889809 3.833144 2.523962 4.321672 1.410873 2.461760 4.210668 5.043428 3.820162 2.842993 0.000000 5.180875 5.011417 3.842742 5.235256 2.466544 2.865737 5.244816 6.336686 4.360510 2.482275 1.414510 0.000000 4.356094 5.207435 4.343364 5.044699 2.820629 2.453780 5.396614 6.660748 3.838707 1.414218 2.427251 1.416474 0.000000 2.770526 5.402192 5.186677 4.587055 3.900336 2.604751 5.558331 6.869820 3.060048 1.517103 4.358293 3.841724 2.512602 0.000000 6.673945 6.351419 5.073493 6.710272 3.857599 4.382691 6.509866 7.588219 5.877332 3.867432 2.552979 1.517223 2.552237 5.058852 0.000000 4.605130 2.170438 1.111887 2.764700 2.154736 3.104776 3.499023 2.668915 3.379653 4.366210 3.000787 4.279700 4.798046 5.615998 5.447348 0.000000 5.221398 2.194528 1.107298 3.467468 2.161587 3.438727 2.767709 2.821714 3.963857 4.616168 2.638795 4.037898 4.815490 5.998890 5.033885 1.774579 0.000000 2.517036 2.213249 3.478435 1.104989 3.939211 3.466004 2.800587 2.824528 2.140567 4.683913 5.345872 6.207419 5.901866 5.085467 7.694964 3.780271 4.355184 0.000000 2.925794 2.179367 2.735176 1.111948 3.261032 3.048754 3.504750 2.713485 2.141302 4.330548 4.601861 5.534123 5.388997 4.981493 6.976357 2.543049 3.764362 1.780795 0.000000 4.128348 2.198202 3.519734 2.797878 4.133139 4.156643 1.105911 2.783695 3.504751 5.333072 5.263892 6.231899 6.233185 6.019694 7.533331 4.342584 3.799939 2.593809 3.788248 0.000000 3.624098 2.215885 2.809927 2.829270 2.833296 2.878415 1.104580 3.507239 2.823872 3.875782 3.778324 4.584467 4.597501 4.743322 5.853216 3.854171 3.088267 3.163361 3.858979 1.786238 0.000000 5.095676 2.198222 2.832422 3.515911 3.590982 4.188895 1.106211 2.758159 4.137521 5.355968 4.378714 5.495798 5.885968 6.402580 6.589071 3.786135 2.591216 3.817888 4.350343 1.788773 1.787072 0.000000 5.176831 2.206616 2.785059 2.779933 4.168477 4.716846 3.505308 1.106889 4.195810 6.140805 5.267086 6.560093 6.896555 7.111945 7.797231 2.451483 3.191189 3.171159 2.492631 3.802158 4.382578 3.786752 0.000000 5.042434 2.199464 3.507159 2.802113 4.757108 5.065629 2.772555 1.106066 4.264836 6.481208 5.967255 7.198143 7.385299 7.287011 8.503438 3.700244 3.834210 2.641660 3.079512 2.571076 3.803439 3.098112 1.788960 0.000000 5.836318 2.200912 2.802728 3.507090 4.268142 5.062580 2.780272 1.106755 4.774350 6.466153 5.175326 6.538704 7.059439 7.571620 7.647323 3.013503 2.637114 3.846106 3.735779 3.147894 3.796960 2.551067 1.790274 1.786665 0.000000 5.838778 4.143748 2.699389 4.921471 2.167327 3.451883 4.529420 5.112424 4.690381 3.940553 1.097574 2.174490 3.424567 5.455716 2.757283 3.072268 2.393349 5.952258 5.140202 5.629423 4.274036 4.446498 5.309493 6.116589 5.026298 0.000000 5.033931 6.275899 5.440444 6.029478 3.917885 3.444604 6.396289 7.743783 4.721773 2.164349 3.421216 2.171591 1.097273 2.675314 2.747983 5.869708 5.890217 6.830718 6.363244 7.187675 5.529293 6.887846 7.974715 8.442269 8.151438 4.330774 0.000000 2.515307 5.380277 5.439838 4.551233 4.284937 2.943421 5.287439 6.851088 3.056260 2.179077 4.889321 4.500709 3.250898 1.103794 5.739423 6.007300 6.228989 4.845323 5.132630 5.587382 4.416907 6.172522 7.225927 7.126946 7.562877 5.967697 3.443491 0.000000 3.859358 6.398642 6.040946 5.662564 4.643857 3.500935 6.503065 7.884905 4.143003 2.163137 4.814873 3.987132 2.570675 1.104437 4.942472 6.458996 6.774153 6.187641 6.025124 7.008272 5.622317 7.276832 8.118441 8.346053 8.535886 5.887287 2.257173 1.799378 0.000000 2.506784 5.530409 5.401739 4.466889 4.270249 2.920622 5.914259 6.886606 3.013428 2.181667 4.896201 4.523307 3.273788 1.103740 5.783157 5.651326 6.336340 4.904283 4.666268 6.297574 5.247665 6.843547 6.991351 7.255989 7.699654 5.976735 3.476944 1.750099 1.799765 0.000000 7.036603 7.172754 5.919231 7.350608 4.610912 4.901266 7.391740 8.446520 6.378191 4.120831 3.421258 2.179390 2.724682 5.078131 1.104117 6.205210 5.998139 8.325029 7.552465 8.379691 6.686216 7.563571 8.592032 9.346870 8.587569 3.744674 2.515253 5.861189 4.748181 5.754917 0.000000 7.104251 6.698808 5.527172 7.173776 4.357062 4.873459 6.605750 7.958468 6.337485 4.344708 3.091906 2.173484 3.066882 5.469246 1.107696 6.065815 5.358074 8.094980 7.580487 7.605173 5.875630 6.582335 8.300525 8.827921 7.934062 3.208884 3.160091 5.987573 5.310945 6.328520 1.779894 0.000000 7.292080 6.501190 5.085168 7.006012 4.109118 4.906507 6.786802 7.576304 6.372225 4.634810 2.715859 2.180293 3.431761 5.928976 1.103983 5.320836 4.898759 8.043916 7.169142 7.860488 6.280067 6.750940 7.702752 8.566187 7.531147 2.505565 3.751456 6.641962 5.897337 6.557114 1.789185 1.781122 0.000000 C14H18O 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 0 184.14919999999995 AuxInfo=1/0/N:15,14,7,8,13,11,3,4,12,10,5,9,6,2,1/E:(3,4)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:33O1CCCC3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s2;s2;s1s4s6;s6;s5;s11;s10s12;s10;s12;s3;s3;s4;s4;s7;s7;s7;s8;s8;s8;s11;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9067784 0.4695304 0.3361875 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= 8001 NPrTT= 40272 LenC2= 7513 LenP2D= 25251. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.90D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 184 184 184 184 184 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -618.352725818605 -618.399434309306 -0.046708490701 -618.580498051875 -0.181063742569 -616.103571184120 2.476926867755 -618.383470553323 -2.279899369203 -618.681799596611 -0.298329043288 -618.695241255565 -0.013441658954 -618.698352833141 -0.003111577576 -618.698793148887 -0.000440315747 -618.698797433882 -0.000004284994 -618.698799100093 -0.000001666211 -618.698973039853 -0.000173939761 -618.698973440363 -0.000000400510 -618.698973302362 0.000000138001 -618.698973497649 -0.000000195287 -618.698973502800 -0.000000005151 -618.698973503822 -0.000000001022 -618.698973503908 -0.000000000086 -618.698973503937 -0.000000000028 -618.698973504 19 6.154240638304e+02 -3.418386281591e+03 1.194005416419e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626964. IVT= 125320 IEndB= 125320 NGot= 4160749568 MDV= 4009392113 LenX= 4009392113 LenY= 4009357076 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749048 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154511285. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.21D-15 1.00D-09 XBig12= 3.46D+02 1.03D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.21D-15 1.00D-09 XBig12= 1.16D+02 1.64D+00. 99 vectors produced by pass 2 Test12= 7.21D-15 1.00D-09 XBig12= 2.01D-01 4.13D-02. 99 vectors produced by pass 3 Test12= 7.21D-15 1.00D-09 XBig12= 4.91D-05 6.01D-04. 51 vectors produced by pass 4 Test12= 7.21D-15 1.00D-09 XBig12= 5.50D-09 5.23D-06. 4 vectors produced by pass 5 Test12= 7.21D-15 1.00D-09 XBig12= 6.90D-13 5.49D-08. 2 vectors produced by pass 6 Test12= 7.21D-15 1.00D-09 XBig12= 6.46D-16 2.16D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 453 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.661 -7.787 170.232 6.921 2.801 97.672 323.870 -32.871 351.917 17.349 10.831 161.458 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1450.500S 2017-06-12T08:52:04.000+02:00 -18.73831 -9.97688 -9.92381 -9.92255 -9.92249 -9.92058 -9.91204 -9.90319 -9.90191 -9.90054 -9.89813 -9.89542 -9.88643 -9.88152 -9.87795 -0.93274 -0.79265 -0.75913 -0.71305 -0.70081 -0.65949 -0.63124 -0.62131 -0.61664 -0.60992 -0.53691 -0.52592 -0.50285 -0.46997 -0.43936 -0.42740 -0.41358 -0.39928 -0.39405 -0.38270 -0.37841 -0.37247 -0.36599 -0.35791 -0.35246 -0.34831 -0.33780 -0.33477 -0.33173 -0.32496 -0.31720 -0.31131 -0.30431 -0.29058 -0.28343 -0.28268 -0.27489 -0.21892 -0.21604 -0.18482 -0.08367 -0.03703 -0.00054 0.06966 0.08936 0.09034 0.09777 0.10833 0.11348 0.11518 0.12583 0.13627 0.14156 0.14268 0.14537 0.15335 0.15463 0.15633 0.16182 0.16355 0.16869 0.17364 0.18251 0.19093 0.19540 0.19875 0.20386 0.21949 0.22579 0.23981 0.24131 0.24492 0.24854 0.25560 0.26201 0.27046 0.27471 0.27923 0.28214 0.30072 0.31282 0.31501 0.31869 0.33824 0.34325 0.34600 0.35993 0.36453 0.37038 0.37436 0.38282 0.39466 0.40329 0.40642 0.41205 0.41910 0.42176 0.43556 0.45819 0.46520 0.47128 0.48101 0.49532 0.50042 0.51178 0.52416 0.53091 0.55306 0.56181 0.58232 0.59155 0.60323 0.62346 0.64505 0.66063 0.67709 0.71840 0.77072 0.79289 0.81694 0.83441 0.84332 0.86700 0.88830 0.89844 0.92037 0.93163 0.95404 0.97260 0.98847 0.99705 1.01259 1.03309 1.04795 1.07570 1.08258 1.09619 1.10548 1.11777 1.12600 1.13692 1.14646 1.15864 1.16661 1.18182 1.22314 1.24963 1.26571 1.27346 1.28184 1.31198 1.36120 1.41096 1.41960 1.45747 1.74516 22.32331 22.51877 22.55429 22.59402 22.61729 22.63435 22.64929 22.65669 22.65931 22.68509 22.69320 22.72278 22.73756 22.81209 41.58065 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O 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 H H H H H H -0.224768 0.306182 -0.612018 -0.541467 0.438097 -0.042442 -0.729621 -0.743297 0.032503 0.385949 -0.629776 0.478237 -0.622300 -0.797444 -0.814135 0.224726 0.223931 0.245089 0.230947 0.215006 0.237463 0.208264 0.209457 0.221010 0.215043 0.243571 0.239897 0.251057 0.208814 0.248091 0.228650 0.238909 0.226376 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 O C C C C C C C C C C C C C C -0.224768 0.306182 -0.163362 -0.065430 0.438097 -0.042442 -0.068889 -0.097787 0.032503 0.385949 -0.386205 0.478237 -0.382403 -0.089483 -0.120199 0.00000 3.08616514e-01 -1.44190638e+00 -7.96321765e-02 1.94661287e+02 -7.78739336e+00 1.70231904e+02 6.92117625e+00 2.80059252e+00 9.76721544e+01 -0.0009 -0.0008 -0.0007 2.8327 11.3668 15.2031 30.8295 47.7610 67.6255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.0255 47.7435 67.5635 103.7905 182.9782 190.6029 204.4819 207.8510 231.5502 238.4953 263.4944 287.4050 293.9046 319.3383 334.2317 368.2670 385.2092 434.1499 463.9987 486.6242 526.6312 537.3787 538.8355 577.1976 619.2056 664.1480 677.7332 744.8633 806.2498 860.8020 890.1360 907.7104 914.2187 931.9640 935.8613 948.8350 974.2690 988.3231 1007.9508 1022.5760 1034.1163 1040.8536 1047.5242 1054.8008 1124.2488 1149.7874 1168.2281 1182.9618 1237.9239 1259.7963 1274.6924 1279.5758 1301.2981 1305.9720 1337.8629 1368.8996 1376.8165 1395.2995 1395.5815 1400.2657 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