Gaussian 09 GINC-KIMIK2030 CBGUSER 000196576 EM64L-G09RevD.01 31-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 244.11349999999987 0 1 AuxInfo=1/0/N:12,16,17,15,11,14,10,9,18,13,8,5,3,6,7,4,2,1/CRV:6.3,9.3,10.3,12.1,15.1,16.1/rA:36OOOO1O1OO1CCCCCC3C3CCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s9;s10;s1s4;s5s11;s13;s2;s15;s6s7s17;s8;s9;s10;s11;s11;s12;s12;s12;s3;s15;s15;s14;s16;s16;s16;s17;s17;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27662.inp" -scrdir="/scratch/" chk=000196576.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000196576 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 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 4 5 6 6 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 14 15 15 15 16 16 16 17 17 17 8 13 9 16 10 27 13 14 18 36 18 9 10 19 11 20 12 21 14 22 23 24 25 26 15 30 17 28 29 31 32 33 18 34 35 1.4588 1.3871 1.4473 1.4402 1.4314 0.983 1.2041 1.2124 1.3754 0.9952 1.2088 1.5488 1.5479 1.1178 1.5299 1.1158 1.5204 1.1185 1.5112 1.1142 1.1097 1.0966 1.0975 1.0985 1.5025 1.1018 1.5276 1.1175 1.1129 1.098 1.0946 1.0931 1.4967 1.1153 1.128 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 10 18 1 1 1 9 9 10 2 2 2 8 8 11 3 3 3 8 8 12 9 9 9 14 14 22 10 10 10 24 24 25 1 1 4 5 5 11 13 13 13 17 17 28 2 2 2 31 31 32 15 15 15 18 18 34 6 6 7 1 2 3 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 13 16 27 36 9 10 19 10 19 19 8 11 20 11 20 20 8 12 21 12 21 21 14 22 23 22 23 23 24 25 26 25 26 26 4 15 15 11 30 30 17 28 29 28 29 29 31 32 33 32 33 33 18 34 35 34 35 35 7 17 17 117.9824 114.6928 110.4098 112.7723 105.7883 107.4871 109.9179 111.5632 110.9269 110.9633 101.8406 109.395 110.8646 113.6872 110.4443 110.332 109.6515 110.9627 102.2291 112.1315 109.488 111.9293 112.7727 109.3335 110.1567 110.4272 108.6418 105.2366 112.1472 111.8947 110.6463 107.1135 107.1942 107.5946 121.6363 107.9787 130.385 121.4897 122.6687 115.8412 109.6075 111.0632 109.3254 110.3182 110.9015 105.5675 102.4459 110.5427 110.5983 110.6814 110.7998 111.4401 110.6619 111.4325 111.2638 110.9587 108.686 103.6114 119.8904 109.7831 130.325 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 8 8 16 16 16 9 9 9 27 27 27 36 36 1 1 1 10 10 10 19 19 19 1 1 1 9 9 9 19 19 19 2 2 2 8 8 8 20 20 20 3 3 3 8 8 8 21 21 21 9 9 22 22 23 23 1 1 1 4 4 4 13 13 13 28 28 28 29 29 29 15 15 34 34 35 35 1 1 1 1 1 2 2 2 2 2 2 3 3 3 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 8 8 8 13 13 9 9 9 16 16 16 10 10 10 18 18 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 9 10 19 4 15 8 11 20 31 32 33 8 12 21 7 17 2 11 20 2 11 20 2 11 20 3 12 21 3 12 21 3 12 21 14 22 23 14 22 23 14 22 23 24 25 26 24 25 26 24 25 26 5 30 5 30 5 30 17 28 29 17 28 29 18 34 35 18 34 35 18 34 35 6 7 6 7 6 7 124.8214 -115.8694 5.0032 8.1878 -171.8128 -145.8189 93.585 -28.3126 178.7123 60.7471 -63.1602 64.7119 -59.704 -179.193 1.5307 -178.0687 -153.5291 -35.9814 88.6622 89.8868 -152.5654 -27.9218 -34.3753 83.1724 -152.184 -62.7187 61.0149 -174.1238 52.8275 176.5611 -58.5776 177.0692 -59.1972 65.6641 48.9614 172.221 -72.5986 -64.1174 59.1422 174.3226 171.1786 -65.5618 49.6186 66.6393 -172.9642 -52.9928 -56.3574 64.039 -175.9895 -179.8595 -59.4631 60.5084 138.15 -42.0802 15.5004 -164.7298 -99.4359 80.3339 117.3132 -4.8407 -120.9333 -62.6874 175.1586 59.0661 -169.5794 66.4534 -48.6372 -46.9817 -170.9488 73.9605 69.6173 -54.3499 -169.4405 -156.4558 23.9997 -32.2173 148.2382 81.0848 -98.4597 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 216 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 9317 LenP2D= 30016. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 2.08D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00212 0.00344 0.00405 0.00464 0.00534 0.00574 0.00762 0.00899 0.01156 0.01291 0.01489 0.02011 0.03046 0.03654 0.03990 0.04009 0.04252 0.04357 0.04400 0.04595 0.04618 0.04764 0.04816 0.04973 0.05295 0.05393 0.05549 0.05641 0.05716 0.05755 0.07446 0.07680 0.08221 0.08929 0.09158 0.09332 0.09928 0.10542 0.12759 0.13058 0.13492 0.15580 0.15630 0.15957 0.16000 0.16010 0.16019 0.16039 0.16104 0.16275 0.16413 0.17905 0.18292 0.19694 0.20413 0.21654 0.21962 0.22325 0.22844 0.23960 0.24993 0.25234 0.25300 0.25590 0.26770 0.27331 0.28185 0.29222 0.29699 0.30425 0.30977 0.31336 0.31727 0.31845 0.31941 0.32030 0.32131 0.32172 0.32301 0.32461 0.32676 0.32753 0.33331 0.33864 0.33898 0.33902 0.34018 0.34190 0.34396 0.34510 0.38466 0.39847 0.40220 0.42400 0.48421 0.48885 0.49963 0.50769 0.85435 0.99148 1.01786 RFO step: Lambda=-1.42277267D-07. 1 2 3 0.00159722 0.00000133 0.00000000 0.00000106 0.00000026 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 2.82669 2.66885 2.78733 2.77054 2.79211 1.87619 2.35973 2.37523 2.64738 1.88190 2.36637 2.91952 2.91730 2.09030 2.93492 2.09858 2.90166 2.08646 2.86766 2.08383 2.09879 2.08969 2.08770 2.08409 2.86284 2.11159 2.91555 2.08024 2.09205 2.08073 2.09537 2.09727 2.85811 2.09137 2.08854 2.04516 1.98081 1.87258 1.90541 1.87879 1.89414 1.89795 1.95169 1.91698 1.92289 1.81022 1.94611 1.91806 1.99758 1.89720 1.89278 1.91782 1.94780 1.81443 1.97678 1.86951 1.92902 1.98185 1.92487 1.87359 1.90976 1.88426 1.88651 1.94063 1.93719 1.91537 1.87913 1.89001 1.90025 2.14621 1.93383 2.20311 2.16225 2.10809 2.01285 1.92511 1.91713 1.90049 1.94400 1.90809 1.86769 1.84813 1.93827 1.95498 1.91457 1.90357 1.90332 1.94536 1.92453 1.93606 1.89451 1.91437 1.84602 2.12821 1.93903 2.21591 2.22629 -1.94155 0.15031 0.11640 -3.01679 -2.62160 1.50345 -0.59593 3.10128 1.02402 -1.10881 1.10278 -1.10512 3.09863 -0.00508 3.12819 -2.81880 -0.69469 1.42406 1.38544 -2.77364 -0.65489 -0.75505 1.36906 -2.79538 -1.03298 1.15848 -2.99333 1.03687 -3.05486 -0.92348 -3.10921 -0.91775 1.21363 1.12392 -3.00870 -0.95733 -0.92392 1.22665 -3.00517 -3.04509 -0.89452 1.15684 1.10881 -3.08301 -0.98181 -1.06649 1.02488 3.12608 3.11887 -1.07294 1.02825 2.22737 -0.91605 0.06854 -3.07488 -1.98067 1.15909 2.39539 0.24607 -1.79396 -0.73746 -2.88678 1.35637 2.96705 0.86165 -1.17745 -1.18257 2.99521 0.95611 0.87780 -1.22760 3.01649 3.04229 -0.10814 -1.11798 2.01477 0.89120 -2.25924 0.00010 -0.00001 -0.00003 -0.00003 0.00000 0.00001 0.00000 -0.00008 0.00000 -0.00001 0.00000 0.00004 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00007 0.00001 -0.00002 0.00000 0.00006 -0.00005 0.00000 -0.00004 0.00000 0.00003 -0.00004 -0.00001 0.00001 0.00009 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00002 0.00003 -0.00001 -0.00002 0.00004 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00004 0.00000 0.00001 -0.00001 -0.00004 0.00004 -0.00004 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00004 -0.00003 -0.00002 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00024 -0.00008 -0.00002 0.00000 0.00007 0.00002 0.00005 -0.00003 0.00001 -0.00003 0.00006 0.00013 0.00002 -0.00004 -0.00013 0.00004 -0.00004 0.00002 0.00001 0.00000 0.00003 0.00003 0.00002 0.00001 0.00013 0.00006 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0.00004 0.00005 0.00022 0.00019 0.00020 -0.00046 -0.00026 -0.00050 -0.00030 -0.00058 -0.00038 -0.00009 -0.00019 0.00006 -0.00034 -0.00044 -0.00019 -0.00053 -0.00074 -0.00062 -0.00062 -0.00083 -0.00071 -0.00063 -0.00083 -0.00071 -0.00052 -0.00045 -0.00029 -0.00021 -0.00026 -0.00019 0.00019 -0.00005 -0.00004 -0.00009 -0.00005 0.00001 -0.00001 -0.00007 -0.00004 -0.00001 -0.00004 0.00000 0.00003 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00008 0.00002 -0.00003 -0.00004 0.00000 -0.00001 -0.00002 0.00001 -0.00005 0.00008 0.00005 -0.00001 0.00000 -0.00002 -0.00001 0.00005 -0.00001 0.00020 0.00003 -0.00007 -0.00001 -0.00008 -0.00020 0.00004 -0.00003 0.00004 0.00022 -0.00012 0.00014 -0.00007 0.00006 -0.00002 0.00001 -0.00009 -0.00001 -0.00010 0.00008 0.00010 0.00001 0.00006 -0.00008 0.00016 0.00005 -0.00008 -0.00012 0.00008 0.00000 -0.00002 0.00002 -0.00003 -0.00005 0.00018 -0.00005 -0.00013 0.00001 0.00003 -0.00005 0.00011 0.00001 -0.00007 -0.00009 -0.00008 0.00011 -0.00005 0.00001 0.00001 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0.00004 0.00003 0.00000 0.00004 0.00000 -0.00003 -0.00001 -0.00001 0.00018 0.00010 -0.00017 0.00006 0.00007 -0.00030 -0.00004 -0.00011 0.00001 0.00034 -0.00029 0.00032 -0.00009 0.00022 -0.00025 0.00006 -0.00006 -0.00001 -0.00002 0.00013 0.00000 -0.00006 -0.00001 -0.00006 0.00010 0.00013 -0.00009 -0.00008 0.00008 0.00002 0.00000 -0.00002 -0.00002 -0.00006 0.00022 -0.00012 -0.00010 0.00021 0.00002 -0.00022 0.00012 -0.00017 -0.00005 0.00008 0.00003 -0.00003 0.00002 0.00004 0.00007 -0.00004 -0.00003 -0.00006 0.00003 -0.00009 0.00004 0.00002 0.00002 -0.00001 0.00006 -0.00002 -0.00004 -0.00008 -0.00034 -0.00012 -0.00037 -0.00077 -0.00121 -0.00147 -0.00169 -0.00036 -0.00034 -0.00034 -0.00170 -0.00182 -0.00174 0.00003 -0.00031 0.00012 0.00044 0.00048 0.00049 0.00082 0.00086 0.00012 0.00045 0.00048 0.00100 0.00105 0.00106 0.00084 0.00088 0.00090 0.00103 0.00107 0.00108 -0.00097 -0.00086 -0.00093 -0.00098 -0.00086 -0.00093 -0.00085 -0.00073 -0.00080 0.00106 0.00110 0.00103 0.00105 0.00109 0.00102 0.00100 0.00104 0.00097 0.00008 0.00019 0.00006 0.00017 0.00014 0.00025 -0.00014 -0.00022 -0.00006 -0.00056 -0.00064 -0.00048 -0.00120 -0.00118 -0.00113 -0.00127 -0.00125 -0.00120 -0.00123 -0.00122 -0.00117 -0.00016 -0.00053 -0.00024 -0.00061 -0.00024 -0.00061 2.82712 2.66872 2.78728 2.77045 2.79214 1.87623 2.35976 2.37513 2.64735 1.88187 2.36639 2.91965 2.91735 2.09024 2.93478 2.09865 2.90162 2.08648 2.86775 2.08385 2.09879 2.08968 2.08773 2.08409 2.86294 2.11165 2.91550 2.08028 2.09208 2.08073 2.09541 2.09727 2.85808 2.09137 2.08853 2.04534 1.98092 1.87241 1.90547 1.87886 1.89385 1.89791 1.95159 1.91700 1.92324 1.80992 1.94643 1.91797 1.99780 1.89694 1.89284 1.91775 1.94779 1.81442 1.97691 1.86950 1.92896 1.98185 1.92481 1.87369 1.90988 1.88417 1.88642 1.94072 1.93720 1.91536 1.87911 1.88999 1.90019 2.14643 1.93371 2.20302 2.16245 2.10811 2.01262 1.92524 1.91696 1.90043 1.94409 1.90812 1.86766 1.84815 1.93830 1.95506 1.91453 1.90355 1.90326 1.94539 1.92444 1.93609 1.89452 1.91439 1.84601 2.12827 1.93902 2.21586 2.22621 -1.94189 0.15020 0.11603 -3.01756 -2.62281 1.50198 -0.59762 3.10093 1.02368 -1.10915 1.10109 -1.10694 3.09689 -0.00504 3.12788 -2.81868 -0.69425 1.42454 1.38593 -2.77282 -0.65403 -0.75492 1.36951 -2.79489 -1.03198 1.15952 -2.99227 1.03771 -3.05398 -0.92259 -3.10818 -0.91668 1.21471 1.12295 -3.00955 -0.95826 -0.92490 1.22579 -3.00610 -3.04594 -0.89525 1.15604 1.10987 -3.08191 -0.98078 -1.06544 1.02597 3.12709 3.11987 -1.07190 1.02922 2.22745 -0.91587 0.06860 -3.07471 -1.98053 1.15934 2.39525 0.24586 -1.79402 -0.73802 -2.88742 1.35590 2.96585 0.86046 -1.17859 -1.18384 2.99396 0.95491 0.87657 -1.22881 3.01532 3.04213 -0.10867 -1.11822 2.01416 0.89096 -2.25984 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000020 0.005524 0.001597 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.503026e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 4 5 6 6 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 14 15 15 15 16 16 16 17 17 17 8 13 9 16 10 27 13 14 18 36 18 9 10 19 11 20 12 21 14 22 23 24 25 26 15 30 17 28 29 31 32 33 18 34 35 1.4958 1.4123 1.475 1.4661 1.4775 0.9928 1.2487 1.2569 1.4009 0.9959 1.2522 1.5449 1.5438 1.1061 1.5531 1.1105 1.5355 1.1041 1.5175 1.1027 1.1106 1.1058 1.1048 1.1029 1.5149 1.1174 1.5428 1.1008 1.1071 1.1011 1.1088 1.1098 1.5124 1.1067 1.1052 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 9 10 18 1 1 1 9 9 10 2 2 2 8 8 11 3 3 3 8 8 12 9 9 9 14 14 22 10 10 10 24 24 25 1 1 4 5 5 11 13 13 13 17 17 28 2 2 2 31 31 32 15 15 15 18 18 34 6 6 7 1 2 3 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 13 16 27 36 9 10 19 10 19 19 8 11 20 11 20 20 8 12 21 12 21 21 14 22 23 22 23 23 24 25 26 25 26 26 4 15 15 11 30 30 17 28 29 28 29 29 31 32 33 32 33 33 18 34 35 34 35 35 7 17 17 117.179 113.4923 107.291 109.1721 107.6466 108.5265 108.7445 111.8238 109.835 110.1737 103.7177 111.5038 109.8965 114.4528 108.7013 108.4484 109.8829 111.6007 103.9594 113.2611 107.1148 110.5247 113.5517 110.2867 107.3488 109.4211 107.96 108.089 111.1902 110.9926 109.7424 107.6664 108.2894 108.8764 122.9685 110.8004 126.2291 123.8877 120.7846 115.3276 110.3007 109.8432 108.8898 111.3832 109.3253 107.0108 105.89 111.0545 112.0123 109.697 109.0667 109.0521 111.4606 110.2673 110.9279 108.5472 109.6855 105.7691 121.9375 111.0985 126.962 -DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 8 8 16 16 16 9 9 9 27 27 27 36 36 1 1 1 10 10 10 19 19 19 1 1 1 9 9 9 19 19 19 2 2 2 8 8 8 20 20 20 3 3 3 8 8 8 21 21 21 9 9 22 22 23 23 1 1 1 4 4 4 13 13 13 28 28 28 29 29 29 15 15 34 34 35 1 1 1 1 1 2 2 2 2 2 2 3 3 3 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 8 8 8 13 13 9 9 9 16 16 16 10 10 10 18 18 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 9 10 19 4 15 8 11 20 31 32 33 8 12 21 7 17 2 11 20 2 11 20 2 11 20 3 12 21 3 12 21 3 12 21 14 22 23 14 22 23 14 22 23 24 25 26 24 25 26 24 25 26 5 30 5 30 5 30 17 28 29 17 28 29 18 34 35 18 34 35 18 34 35 6 7 6 7 6 127.5569 -111.2426 8.6124 6.6691 -172.8493 -150.2066 86.1413 -34.1443 177.6903 58.6719 -63.5304 63.1849 -63.3186 177.5383 -0.2909 179.2321 -161.5053 -39.8029 81.5924 79.3798 -158.9179 -37.5226 -43.2609 78.4414 -160.1633 -59.1854 66.3757 -171.5051 59.408 -175.0308 -52.9117 -178.1445 -52.5833 69.5358 64.3959 -172.3856 -54.8511 -52.9366 70.282 -172.1836 -174.4708 -51.2522 66.2823 63.5301 -176.6432 -56.2535 -61.1053 58.7214 179.1111 178.6981 -61.4752 58.9145 127.6189 -52.4861 3.9273 -176.1777 -113.484 66.411 137.2458 14.099 -102.7863 -42.2533 -165.4001 77.7145 169.9993 49.3687 -67.4631 -67.7563 171.6131 54.7813 50.2945 -70.3361 172.8321 174.3104 -6.1962 -64.0556 115.4378 51.0619 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.11349999999987 AuxInfo=1/0/N:12,16,17,15,11,14,10,9,18,13,8,5,3,6,7,4,2,1/CRV:6.3,9.3,10.3,12.1,15.1,16.1/rA:36OOOO1O1OO1CCCCCC3C3CCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s9;s10;s1s4;s5s11;s13;s2;s15;s6s7s17;s8;s9;s10;s11;s11;s12;s12;s12;s3;s15;s15;s14;s16;s16;s16;s17;s17;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.545029 0.000000 2.850083 3.786363 0.000000 2.264095 4.451615 4.695401 0.000000 3.581351 4.022054 5.953612 3.635999 0.000000 5.687239 8.177016 8.355004 5.318401 4.625129 0.000000 4.823151 7.760112 7.063328 5.251315 4.980379 2.238325 0.000000 1.458829 2.326722 2.436221 2.720905 3.885948 6.909887 6.221570 0.000000 2.399294 1.447341 2.880590 3.908554 3.566635 7.226015 6.534063 1.548835 0.000000 2.425111 3.146683 1.431433 3.704858 5.424936 8.098226 7.144900 1.547875 2.560669 0.000000 2.702971 2.430230 4.071735 4.043957 2.380702 6.179219 5.657704 2.577478 1.529898 3.883404 0.000000 2.927253 4.452988 2.432624 3.533222 6.183140 8.194468 7.269791 2.545693 3.917102 1.520357 5.065981 0.000000 1.387105 4.400499 4.108649 1.204118 3.404557 4.815831 4.337352 2.439496 3.494722 3.447850 3.487637 3.469809 0.000000 3.228364 2.836199 5.180221 3.646971 1.212370 5.700590 5.745539 3.117626 2.532647 4.631078 1.511237 5.587536 3.444150 0.000000 2.338399 5.609271 4.930534 2.460036 3.777026 3.655962 2.902844 3.711437 4.510244 4.614002 4.144074 4.574618 1.502490 4.170837 0.000000 4.777901 1.440246 4.399519 5.885010 5.055246 9.332476 8.829053 3.590813 2.431201 4.075435 3.251071 5.492362 5.762258 3.845523 6.885370 0.000000 3.394651 6.066200 6.158886 3.084572 3.144255 2.350563 2.458219 4.600146 5.101031 5.779671 4.317596 5.896103 2.476213 3.948222 1.527642 7.316347 0.000000 4.529906 7.296975 7.086911 4.525866 4.181932 1.375395 1.208833 5.847761 6.212568 6.935208 5.286376 7.048931 3.796896 5.077288 2.487405 8.450234 1.496661 0.000000 2.118692 2.386569 3.408601 2.258285 3.773705 6.976666 6.625015 1.117845 2.210264 2.209883 3.045122 2.814378 2.498511 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13234 0.85931 0.94201 0.91018 0.99494 1.24688 1.20386 0.16875 0.47222 0.37184 1.13232 0.85943 0.93916 0.90803 1.00933 1.28943 1.13867 0.19622 0.43067 0.38329 1.13228 0.85954 0.94236 0.89379 1.10662 1.31718 1.04319 0.31786 0.50862 0.29929 1.13244 0.85920 0.97390 0.83635 1.29696 1.02646 1.09120 0.41306 0.36033 0.20133 1.13246 0.85920 0.97447 0.84646 1.10566 1.06228 1.23198 0.19691 0.36331 0.41172 1.13232 0.85942 0.95192 0.87471 1.05750 1.18903 1.21854 0.27107 0.41530 0.44414 1.13245 0.85924 0.97374 0.82970 1.23223 1.11538 1.06577 0.41635 0.35531 0.23727 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3.435033 4.285901 5.937022 3.507331 0.000000 5.981483 8.814559 8.730067 5.227646 5.016219 0.000000 5.210490 8.622473 7.562105 5.027641 5.599655 2.320925 0.000000 1.495818 2.375549 2.473417 2.792839 3.790975 7.211522 6.650757 0.000000 2.454676 1.474993 2.970997 4.011582 3.603962 7.781629 7.377437 1.544946 0.000000 2.467417 3.073155 1.477523 3.718311 5.327533 8.341604 7.465406 1.543767 2.558000 0.000000 2.812579 2.503427 4.224722 4.192147 2.451453 6.933780 6.814218 2.604885 1.553093 3.932032 0.000000 3.048120 4.371147 2.492231 3.517409 6.060522 8.307163 7.325984 2.571622 3.937156 1.535494 5.159184 0.000000 1.412295 4.586769 4.115942 1.248713 3.249665 4.910957 4.346812 2.482326 3.578977 3.460938 3.640076 3.521092 0.000000 3.179067 3.075568 5.234885 3.630523 1.256919 6.182566 6.517812 3.064150 2.568726 4.585343 1.517499 5.526336 3.415880 0.000000 2.410230 5.854328 5.009643 2.467881 3.648523 3.763991 2.866075 3.801496 4.668515 4.694974 4.394522 4.706681 1.514947 4.197791 0.000000 4.880807 1.466105 4.446393 6.109817 5.316439 10.015518 9.798113 3.667098 2.459496 4.083257 3.247245 5.489204 5.932411 4.070199 7.102096 0.000000 3.626828 6.599139 6.416188 2.953821 3.405872 2.403236 2.476518 4.838666 5.553478 5.945770 4.957562 5.954010 2.509442 4.332824 1.542844 7.866804 0.000000 4.866025 8.014878 7.501192 4.365241 4.652859 1.400932 1.252227 6.201695 6.878779 7.207126 6.202717 7.140673 3.848776 5.672724 2.524939 9.229590 1.512445 0.000000 2.127067 2.473355 3.433115 2.303776 3.631198 7.117173 6.836929 1.106140 2.184061 2.187365 3.010277 2.774408 2.511012 2.939864 3.992602 3.922824 4.774433 6.234362 0.000000 2.871128 2.126915 2.468560 4.814763 4.462039 8.382525 7.732105 2.172635 1.110522 2.625705 2.176453 4.126842 4.200130 3.502376 5.126506 2.552441 6.177999 7.388106 3.070834 0.000000 3.402891 2.688951 2.046754 4.476676 5.826853 9.261981 8.510109 2.146040 2.704359 1.104107 4.231182 2.183029 4.384424 4.907369 5.699535 3.496372 6.863518 8.185826 2.547280 2.740517 0.000000 2.611803 3.449341 4.195447 4.292471 2.585965 6.393247 6.070138 2.948977 2.194465 4.183565 1.102717 5.333374 3.458562 2.152116 3.864148 4.134008 4.507169 5.585818 3.554284 2.458719 4.694613 0.000000 3.885468 2.685590 4.882525 5.262029 3.105011 7.756394 7.736174 3.524955 2.162013 4.706132 1.110631 6.049688 4.749498 2.139085 5.449456 2.923370 5.930124 7.115649 3.909456 2.516648 4.814256 1.791652 0.000000 2.746540 5.012868 2.798880 3.153498 5.923496 7.530794 6.384984 2.852681 4.303167 2.192735 5.294028 1.105817 2.987011 5.602554 3.934785 6.196129 5.247480 6.305859 3.125752 4.490252 3.107592 5.266983 6.280829 0.000000 3.465350 4.407776 3.450614 3.235744 6.010697 8.314020 7.587253 2.830675 4.235503 2.189447 5.396517 1.104764 3.628514 5.490921 4.951140 5.631238 5.990239 7.259817 2.580932 4.661078 2.547421 5.722714 6.290647 1.784607 0.000000 4.026747 5.058885 2.718911 4.590883 7.128360 9.286193 8.158263 3.517372 4.725133 2.172114 6.054787 1.102854 4.570797 6.542852 5.657260 6.000352 6.962712 8.077080 3.788736 4.729476 2.511177 6.215232 6.873238 1.790126 1.795872 0.000000 2.498973 4.378992 0.992839 4.464618 5.752001 8.044493 6.720693 2.654009 3.298141 2.010182 4.279808 2.680892 3.670813 5.240770 4.324484 5.139767 5.800852 6.764133 3.647319 2.858572 2.869456 4.015701 5.045964 2.573010 3.693975 3.019856 0.000000 2.424096 5.825181 4.798343 3.317316 3.697972 4.104705 2.978784 3.898386 4.486511 4.780102 4.084029 5.049823 2.153841 4.187513 1.100813 6.923384 2.197870 2.859616 4.342872 4.759289 5.783995 3.324159 5.057412 4.319924 5.478216 5.941017 4.040871 0.000000 3.015354 6.612191 5.217323 2.912387 4.738412 4.036010 2.650642 4.382959 5.435791 4.974685 5.361679 4.687134 2.146300 5.242229 1.107064 7.875517 2.176336 2.694071 4.591551 5.799454 6.038051 4.817920 6.430964 3.739490 4.978917 5.520135 4.444907 1.774945 0.000000 3.831905 2.793424 5.624798 3.902501 2.065454 6.920876 7.401621 3.330500 2.853022 4.763428 2.236554 5.664814 4.009897 1.117403 5.004867 3.790120 5.082879 6.489913 2.910129 3.891394 4.876757 3.126912 2.597777 5.909481 5.449638 6.655834 5.791680 5.144469 5.994206 0.000000 5.703037 2.060529 5.227886 6.642883 5.973746 10.751903 10.649100 4.372424 3.370861 4.690096 4.153467 5.960774 6.643589 4.718432 7.907486 1.101072 8.604282 10.018796 4.408738 3.585256 3.929164 5.120524 3.818521 6.776152 5.945192 6.411812 5.994911 7.829477 8.668411 4.198081 0.000000 5.019772 2.132367 3.955317 6.525866 6.017228 10.488265 10.033975 3.847695 2.731201 3.900964 3.742977 5.354770 6.225351 4.814621 7.347163 1.108820 8.284235 9.591831 4.330510 2.373610 3.259893 4.428814 3.478612 6.084748 5.673641 5.701250 4.728198 7.083237 8.027681 4.700434 1.806886 0.000000 5.216624 2.144970 5.099760 6.522321 5.096691 9.919091 9.817397 4.219540 2.783690 4.871166 3.031294 6.321120 6.247023 3.890763 7.269087 1.109830 7.916135 9.218330 4.512922 2.850698 4.442367 3.883013 2.351853 6.914056 6.496580 6.905179 5.668565 6.986307 8.134554 3.702647 1.800684 1.806822 0.000000 4.013114 6.766779 6.782025 2.630948 3.730674 2.687063 3.139231 5.027110 5.899955 6.096857 5.439167 5.915961 2.680838 4.610186 2.188175 8.121684 1.106707 2.139424 4.732172 6.642341 6.960487 5.181978 6.434286 5.250887 5.759459 6.934187 6.249673 3.106719 2.587499 5.152669 8.749485 8.606136 8.259372 0.000000 3.731522 6.226407 6.584391 3.262602 2.523639 2.605588 3.219388 4.801270 5.234981 6.099880 4.379278 6.348980 2.833299 3.610756 2.195450 7.416748 1.105207 2.152936 4.715379 5.918872 6.922897 3.975277 5.247438 5.786202 6.362550 7.403051 6.056877 2.523231 3.099246 4.398992 8.148648 7.926700 7.338160 1.763828 0.000000 6.781423 9.730293 9.448953 6.120454 5.941769 0.995859 2.393519 8.074273 8.645099 9.147722 7.788020 9.075228 5.747694 7.109522 4.485274 10.909541 3.270175 1.967406 8.034436 9.184924 10.102636 7.172720 8.591271 8.238936 9.129798 10.015705 8.706812 4.729611 4.605101 7.882586 11.676050 11.344306 10.793769 3.584190 3.537341 0.000000 0.6471508 0.2100303 0.1759729 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= 209 209 209 209 210 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 9173 LenP2D= 29385. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 2.13D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 207 207 207 207 207 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -954.916883815654 -955.053937750318 -0.137053934664 -955.185632169621 -0.131694419303 -954.351243949208 0.834388220414 -955.260265829917 -0.909021880709 -955.334985782911 -0.074719952994 -955.344254122468 -0.009268339557 -955.344634824347 -0.000380701879 -955.344644621297 -0.000009796950 -955.344659513126 -0.000014891829 -955.344647308220 0.000012204906 -955.344647531827 -0.000000223606 -955.344647605848 -0.000000074022 -955.344647841434 -0.000000235586 -955.344647853708 -0.000000012274 -955.344647854107 -0.000000000400 -955.344647854271 -0.000000000163 -955.344647854278 -0.000000000008 -955.344647854 18 9.520879492093e+02 -5.147315402280e+03 1.786076029976e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 939524096 MDV= 664728149 LenX= 664728149 LenY= 664681052 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.35983453e-01 5.03440968e-03 5.61741118e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 8 8 8 8 8 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 0.001648491 -0.008273058 0.016553372 0.004281598 -0.001225873 -0.012408957 0.007860132 -0.008655365 0.026426939 0.002873131 0.012533619 -0.068903729 -0.063950952 0.025189918 -0.011957706 -0.014660492 0.022676258 -0.016496548 -0.002312978 -0.041326035 0.056928898 0.010128728 0.002355419 0.000585341 0.002000075 -0.004502739 -0.004439967 0.008566896 0.008291975 -0.013374785 -0.005944204 -0.005793528 0.014917660 0.002377630 -0.006365320 -0.008810796 -0.012874498 -0.015538277 0.054548629 0.048711403 -0.020474543 0.014510423 -0.006248285 -0.013028653 0.007992472 0.003053387 0.003377293 -0.011667008 0.007058825 0.011801466 -0.010040713 0.001830316 0.028672359 -0.041708965 0.000848717 -0.001156194 0.008544727 -0.003330158 -0.000466596 -0.003880369 -0.009677872 0.001951120 -0.003935193 0.003356827 0.005435406 -0.004081846 0.004062708 0.001147002 -0.002086476 -0.005575939 0.001063833 0.002837808 0.000426035 0.002370467 -0.004682904 0.002997009 -0.002176007 0.001505425 -0.007284963 -0.000527633 0.000451423 0.001580699 0.003888154 -0.009765568 0.001075161 0.004605783 -0.001180438 0.006219592 0.002683808 -0.005648708 0.007526469 0.002912155 0.003979768 0.005686314 -0.004605907 0.006094642 0.003036340 0.007030736 0.008659569 -0.001311633 -0.002253196 0.007921779 -0.007119553 -0.008697518 0.000670636 0.003085044 -0.002920327 0.001941166 0.068903729 0.016335003 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -955.368693013729 -955.368753337260 -0.000060323531 -955.368753381934 -0.000000044674 -955.368753829248 -0.000000447314 -955.368753949183 -0.000000119935 -955.368753992131 -0.000000042948 -955.368753992595 -0.000000000464 -955.368753992634 -0.000000000039 -955.368753992680 -0.000000000046 -955.368753993 9 9.510567304194e+02 -5.079696977048e+03 1.752940525201e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 939524096 MDV= 664728149 LenX= 664728149 LenY= 664681052 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.819194 -18.812114 -18.783763 -18.777498 -18.774097 -18.770216 -18.765116 -10.042029 -10.041564 -9.998056 -9.975117 -9.970378 -9.962785 -9.952808 -9.924306 -9.921310 -9.920776 -9.893255 -1.019284 -1.018685 -0.967270 -0.954496 -0.945320 -0.938689 -0.930043 -0.752597 -0.735538 -0.707512 -0.665787 -0.652208 -0.625554 -0.574797 -0.569066 -0.542446 -0.525501 -0.505893 -0.475746 -0.469575 -0.451886 -0.445174 -0.439931 -0.424228 -0.422139 -0.419217 -0.410091 -0.406747 -0.398371 -0.394089 -0.387872 -0.385364 -0.371444 -0.366860 -0.363818 -0.344574 -0.343615 -0.340387 -0.333172 -0.329994 -0.321765 -0.314940 -0.308953 -0.288610 -0.282076 -0.278371 -0.271720 -0.244712 -0.236498 -0.230013 -0.229483 -0.210967 -0.089900 -0.061025 -0.050662 0.012791 0.037344 0.041792 0.067347 0.076922 0.087269 0.088069 0.094898 0.102239 0.104545 0.112715 0.116728 0.122513 0.125593 0.132570 0.147740 0.148759 0.152582 0.161194 0.163567 0.169742 0.171715 0.174807 0.178564 0.189037 0.194510 0.197226 0.199751 0.204216 0.215200 0.226087 0.231747 0.247053 0.249958 0.261871 0.266344 0.275351 0.279563 0.287467 0.293220 0.297400 0.305268 0.315657 0.325308 0.334982 0.350057 0.358315 0.368596 0.375402 0.384852 0.388612 0.398727 0.405359 0.418420 0.426904 0.440734 0.449578 0.454664 0.464887 0.478425 0.488794 0.495675 0.501666 0.505700 0.535763 0.554235 0.566850 0.582569 0.617038 0.633050 0.640695 0.662122 0.670770 0.697234 0.716066 0.721368 0.750451 0.757975 0.776197 0.786961 0.797610 0.811264 0.820905 0.833602 0.840385 0.850415 0.857322 0.874445 0.894276 0.903223 0.921821 0.932875 0.943712 0.949083 0.975122 0.984273 0.999104 1.007487 1.034663 1.059122 1.066833 1.077254 1.093478 1.096348 1.108308 1.111144 1.115211 1.141053 1.157976 1.175482 1.189280 1.233110 1.238836 1.247101 1.284266 1.341776 1.406452 1.458017 1.560904 1.655308 1.668955 1.676497 1.716643 1.735717 1.792548 22.347027 22.403565 22.426760 22.493695 22.508171 22.578392 22.600314 22.613617 22.634613 22.649786 22.655532 41.449351 41.488872 41.507753 41.518988 41.520199 41.535886 41.551480 29.115578 29.116096 29.118259 29.117155 29.116481 29.117304 29.118557 15.957035 15.958057 15.956109 15.959093 15.956963 15.959587 15.958629 15.955696 15.954703 15.955447 15.955889 2.488347 2.493165 2.674715 2.493933 2.678366 2.854541 2.632983 1.618400 1.547397 1.572887 1.563470 1.628856 1.641005 1.628713 1.727040 1.698911 1.648315 1.568296 1.356699 1.284234 1.476780 1.220670 1.637663 1.864010 1.584846 1.818162 1.519392 1.666962 1.336774 1.552113 1.646126 1.824873 1.392493 1.441847 1.617857 1.551306 1.623495 1.583036 2.073296 1.326456 1.523356 1.802007 1.847455 2.122135 2.036946 2.408484 2.266507 2.383153 2.445879 2.214621 2.296258 2.276500 1.993854 2.271676 2.310956 2.271247 1.598302 1.645945 1.532628 1.433435 1.594688 1.177299 1.452602 1.500803 1.393520 1.729637 1.387305 1.381961 1.614509 1.424872 1.586315 2.159372 1.364829 1.468178 1.617620 1.408050 1.233705 1.283696 1.465677 1.606476 1.511973 1.522283 1.497905 1.549324 1.760741 1.735235 1.791096 1.480724 1.440575 1.660888 1.528438 1.667973 1.363127 1.746685 1.967764 1.386277 1.682095 1.707096 2.382864 2.087532 1.672110 1.777841 2.045738 1.999617 2.022928 2.306625 2.065161 2.155558 2.151445 1.744121 2.139026 2.369436 2.018523 2.057099 2.244202 2.898046 2.534966 2.384336 2.687740 2.437791 2.106072 2.482994 2.318606 2.463813 2.196896 2.449947 2.445091 2.323318 2.428735 2.407886 2.659004 2.615350 2.645138 2.688726 2.783224 2.602400 2.721345 2.833497 2.805888 2.867751 2.811907 2.927248 2.869145 2.914513 3.016444 2.846075 2.889882 2.967710 2.838534 2.866094 2.796941 2.675415 2.885532 2.760679 2.756065 2.638954 2.739818 2.809394 2.675880 2.845967 2.765594 2.742988 2.649939 2.832554 2.783313 2.990358 2.856364 2.779280 2.835834 2.832161 2.924118 2.972186 3.106239 4.794699 4.987821 5.040431 5.172011 5.200873 5.225905 5.247608 57.406374 57.411495 57.403719 57.399297 57.400531 57.409740 57.402436 57.398366 57.380080 57.376271 57.376976 105.854743 105.849746 105.845596 105.845606 105.843935 105.843407 105.841736 9.510567304193D+02 PT4975.400S 2017-10-31T09:54:12.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O O O O 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 -0.302326 -0.286553 -0.420741 -0.191228 -0.184453 -0.413937 -0.217437 -0.105308 -0.067821 -0.099569 -0.504679 -0.735740 0.268318 -0.058840 -0.514506 -0.515113 -0.512334 0.186882 0.284290 0.264260 0.233612 0.261763 0.229510 0.223429 0.233469 0.244837 0.344709 0.263872 0.238081 0.224855 0.238572 0.221595 0.207520 0.271459 0.314783 0.374767 0.00000 -18.77022 -18.76512 -10.04203 -10.04156 -9.99806 -9.97512 -9.97038 -9.96278 -9.95281 -9.92431 -9.92131 -9.92078 -9.89325 -1.01928 -1.01869 -0.96727 -0.95450 -0.94532 -0.93869 -0.93004 -0.75260 -0.73554 -0.70751 -0.66579 -0.65221 -0.62555 -0.57480 -0.56907 -0.54245 -0.52550 -0.50589 -0.47575 -0.46958 -0.45189 -0.44517 -0.43993 -0.42423 -0.42214 -0.41922 -0.41009 -0.40675 -0.39837 -0.39409 -0.38787 -0.38536 -0.37144 -0.36686 -0.36382 -0.34457 -0.34362 -0.34039 -0.33317 -0.32999 -0.32177 -0.31494 -0.30895 -0.28861 -0.28208 -0.27837 -0.27172 -0.24471 -0.23650 -0.23001 -0.22948 -0.21097 -0.08990 -0.06103 -0.05066 0.01279 0.03734 0.04179 0.06735 0.07692 0.08727 0.08807 0.09490 0.10224 0.10455 0.11272 0.11673 0.12251 0.12559 0.13257 0.14774 0.14876 0.15258 0.16119 0.16357 0.16974 0.17172 0.17481 0.17856 0.18904 0.19451 0.19723 0.19975 0.20422 0.21520 0.22609 0.23175 0.24705 0.24996 0.26187 0.26634 0.27535 0.27956 0.28747 0.29322 0.29740 0.30527 0.31566 0.32531 0.33498 0.35006 0.35831 0.36860 0.37540 0.38485 0.38861 0.39873 0.40536 0.41842 0.42690 0.44073 0.44958 0.45466 0.46489 0.47842 0.48879 0.49568 0.50167 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0.15525 0.50500 0.22396 0.51108 0.23968 0.51482 0.24311 0.50557 0.24210 0.50414 0.27902 0.51009 0.27376 0.50713 0.26339 0.50853 0.25109 0.48507 0.17166 0.50885 0.23245 0.50252 0.24007 0.50888 0.28536 0.51313 0.24439 0.51164 0.26723 0.51381 0.28290 0.50125 0.21537 0.50033 0.19489 0.47312 0.14959 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 36 O O O O O O O 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 -0.310158 -0.287548 -0.433630 -0.231420 -0.208775 -0.409120 -0.242324 -0.086099 -0.048411 -0.105376 -0.468548 -0.705360 0.291508 -0.046716 -0.508519 -0.511002 -0.494943 0.191417 0.271037 0.249245 0.242069 0.252329 0.216839 0.216149 0.229480 0.240377 0.343272 0.258703 0.257411 0.205756 0.242483 0.221130 0.203291 0.283380 0.304784 0.377288 0.00000 1.13747889e+00 2.69297013e-01 5.92478434e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8912 0.6845 1.5059 3.3310 -93.8920 -110.7030 -111.1499 5.3181 2.5290 7.4694 11.3563 -5.4547 -5.9016 5.3181 2.5290 7.4694 -18.4212 13.7817 8.8567 5.3627 88.6133 -8.1590 8.4223 13.9832 -5.3395 3.4467 -4476.7650 -1756.6558 -525.9714 16.9837 67.7747 328.8899 -59.2481 -1.5225 -99.3349 -1233.4364 -1044.0227 -365.9222 114.0750 -45.3643 73.4965 0 -955.368754 6.654E-9 2.465E-5 8.4431061,-4.0554054,-4.3877007,3.9539077,1.8802632,5.553318 C01 [X(C11H18O7)] 1.1374789 0.269297 0.5924784 @ -0.000105807 -0.000022706 0.000016074 0.000007470 -0.000027935 0.000026874 0.000015294 -0.000024509 -0.000001022 -0.000028168 -0.000023814 -0.000006138 0.000079147 -0.000007863 -0.000023971 -0.000008796 -0.000002744 -0.000015581 -0.000000601 0.000000945 -0.000016546 0.000088093 0.000004914 -0.000056239 0.000002971 0.000045831 -0.000027912 -0.000029557 -0.000017127 0.000018474 0.000020364 0.000026179 0.000030875 0.000009241 -0.000003002 0.000026642 0.000059026 0.000026246 0.000018275 -0.000084619 0.000030958 0.000002799 -0.000037024 0.000015172 -0.000034807 -0.000028555 0.000004304 -0.000023396 -0.000015970 -0.000028023 0.000021336 0.000020384 0.000024603 0.000028439 -0.000003741 0.000002814 0.000017064 0.000007578 -0.000008201 0.000004414 0.000005619 0.000001236 0.000009802 0.000003133 -0.000006049 -0.000000186 -0.000004044 -0.000004562 -0.000014344 0.000002380 -0.000003216 0.000002875 0.000004604 -0.000012129 0.000003747 -0.000006375 -0.000006187 0.000014098 -0.000010700 0.000027291 0.000011883 0.000012936 0.000004532 0.000012393 -0.000005493 -0.000007971 -0.000000118 0.000012907 -0.000004028 -0.000009593 0.000002287 -0.000006305 -0.000001005 0.000003016 -0.000000134 0.000006517 0.000002957 -0.000000966 -0.000004007 0.000009532 -0.000001527 -0.000013912 -0.000010227 0.000000320 -0.000008411 0.000010736 0.000003656 -0.000015396 244.11349999999987 AuxInfo=1/0/N:12,16,17,15,11,14,10,9,18,13,8,5,3,6,7,4,2,1/CRV:6.3,9.3,10.3,12.1,15.1,16.1/rA:36OOOO1O1OO1CCCCCC3C3CCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s9;s10;s1s4;s5s11;s13;s2;s15;s6s7s17;s8;s9;s10;s11;s11;s12;s12;s12;s3;s15;s15;s14;s16;s16;s16;s17;s17;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000196576 EM64L-G09RevD.01 31-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C11H18O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.11349999999987 0 1 AuxInfo=1/0/N:12,16,17,15,11,14,10,9,18,13,8,5,3,6,7,4,2,1/CRV:6.3,9.3,10.3,12.1,15.1,16.1/rA:36OOOO1O1OO1CCCCCC3C3CCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s9;s10;s1s4;s5s11;s13;s2;s15;s6s7s17;s8;s9;s10;s11;s11;s12;s12;s12;s3;s15;s15;s14;s16;s16;s16;s17;s17;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7163.inp" -scrdir="/scratch/" chk=000196576-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000196576 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 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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| 0.000241 0.000060 0.070663 0.020264 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.460145e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1420.3310110457 216 504 216 70 70 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 36 36 36 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 0 244.11349999999987 AuxInfo=1/0/N:12,16,17,15,11,14,10,9,18,13,8,5,3,6,7,4,2,1/CRV:6.3,9.3,10.3,12.1,15.1,16.1/rA:36OOOO1O1OO1CCCCCC3C3CCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s9;s10;s1s4;s5s11;s13;s2;s15;s6s7s17;s8;s9;s10;s11;s11;s12;s12;s12;s3;s15;s15;s14;s16;s16;s16;s17;s17;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.670573 0.000000 2.877744 3.792488 0.000000 2.339493 4.665699 4.724429 0.000000 3.435032 4.285900 5.937022 3.507331 0.000000 5.981483 8.814559 8.730068 5.227646 5.016220 0.000000 5.210489 8.622472 7.562104 5.027641 5.599655 2.320926 0.000000 1.495818 2.375550 2.473417 2.792838 3.790974 7.211522 6.650756 0.000000 2.454676 1.474993 2.970997 4.011582 3.603962 7.781629 7.377437 1.544946 0.000000 2.467418 3.073154 1.477524 3.718311 5.327532 8.341605 7.465406 1.543767 2.558000 0.000000 2.812579 2.503427 4.224722 4.192146 2.451452 6.933780 6.814217 2.604885 1.553093 3.932032 0.000000 3.048121 4.371147 2.492231 3.517409 6.060522 8.307163 7.325983 2.571622 3.937156 1.535494 5.159184 0.000000 1.412294 4.586768 4.115943 1.248713 3.249664 4.910957 4.346811 2.482326 3.578977 3.460938 3.640076 3.521093 0.000000 3.179066 3.075568 5.234886 3.630523 1.256918 6.182565 6.517811 3.064151 2.568726 4.585343 1.517498 5.526336 3.415880 0.000000 2.410230 5.854328 5.009644 2.467881 3.648522 3.763991 2.866074 3.801496 4.668514 4.694974 4.394521 4.706681 1.514947 4.197790 0.000000 4.880807 1.466105 4.446393 6.109816 5.316438 10.015519 9.798112 3.667098 2.459496 4.083257 3.247245 5.489203 5.932411 4.070200 7.102096 0.000000 3.626828 6.599139 6.416188 2.953821 3.405872 2.403236 2.476518 4.838666 5.553478 5.945770 4.957561 5.954010 2.509441 4.332824 1.542844 7.866804 0.000000 4.866025 8.014878 7.501192 4.365241 4.652859 1.400932 1.252227 6.201695 6.878778 7.207127 6.202716 7.140674 3.848776 5.672724 2.524939 9.229590 1.512446 0.000000 2.127068 2.473355 3.433116 2.303776 3.631197 7.117173 6.836928 1.106140 2.184061 2.187365 3.010277 2.774408 2.511012 2.939864 3.992602 3.922824 4.774433 6.234362 0.000000 2.871128 2.126914 2.468561 4.814763 4.462038 8.382525 7.732105 2.172635 1.110522 2.625704 2.176453 4.126841 4.200130 3.502376 5.126506 2.552441 6.178000 7.388106 3.070834 0.000000 3.402891 2.688951 2.046755 4.476676 5.826853 9.261981 8.510109 2.146040 2.704359 1.104107 4.231182 2.183029 4.384424 4.907370 5.699535 3.496372 6.863518 8.185827 2.547280 2.740516 0.000000 2.611803 3.449341 4.195447 4.292471 2.585964 6.393248 6.070138 2.948978 2.194465 4.183565 1.102717 5.333374 3.458562 2.152116 3.864148 4.134008 4.507169 5.585818 3.554285 2.458720 4.694613 0.000000 3.885468 2.685589 4.882525 5.262028 3.105011 7.756394 7.736174 3.524955 2.162012 4.706132 1.110632 6.049687 4.749497 2.139085 5.449456 2.923370 5.930124 7.115649 3.909456 2.516648 4.814256 1.791652 0.000000 2.746540 5.012867 2.798880 3.153498 5.923495 7.530794 6.384983 2.852680 4.303166 2.192736 5.294028 1.105817 2.987011 5.602554 3.934785 6.196129 5.247479 6.305859 3.125752 4.490252 3.107592 5.266983 6.280828 0.000000 3.465350 4.407777 3.450614 3.235744 6.010697 8.314020 7.587253 2.830674 4.235503 2.189447 5.396517 1.104764 3.628515 5.490921 4.951139 5.631238 5.990239 7.259817 2.580933 4.661078 2.547421 5.722714 6.290647 1.784607 0.000000 4.026748 5.058885 2.718912 4.590883 7.128360 9.286194 8.158263 3.517372 4.725133 2.172115 6.054788 1.102854 4.570798 6.542853 5.657261 6.000352 6.962713 8.077081 3.788737 4.729476 2.511178 6.215233 6.873238 1.790127 1.795872 0.000000 2.498974 4.378992 0.992839 4.464618 5.752000 8.044494 6.720693 2.654009 3.298141 2.010182 4.279808 2.680892 3.670813 5.240770 4.324484 5.139767 5.800852 6.764133 3.647319 2.858572 2.869457 4.015701 5.045963 2.573011 3.693976 3.019857 0.000000 2.424095 5.825180 4.798343 3.317315 3.697972 4.104706 2.978784 3.898386 4.486510 4.780102 4.084029 5.049822 2.153841 4.187513 1.100813 6.923383 2.197870 2.859616 4.342872 4.759289 5.783995 3.324159 5.057412 4.319923 5.478215 5.941017 4.040870 0.000000 3.015354 6.612191 5.217324 2.912387 4.738412 4.036010 2.650641 4.382959 5.435791 4.974686 5.361679 4.687134 2.146301 5.242228 1.107064 7.875517 2.176336 2.694071 4.591552 5.799455 6.038051 4.817920 6.430964 3.739490 4.978917 5.520136 4.444907 1.774945 0.000000 3.831905 2.793424 5.624798 3.902501 2.065454 6.920876 7.401621 3.330500 2.853022 4.763427 2.236554 5.664813 4.009896 1.117404 5.004867 3.790120 5.082880 6.489914 2.910129 3.891394 4.876756 3.126912 2.597776 5.909480 5.449637 6.655835 5.791680 5.144469 5.994206 0.000000 5.703037 2.060529 5.227886 6.642883 5.973746 10.751903 10.649099 4.372424 3.370861 4.690095 4.153466 5.960774 6.643589 4.718433 7.907486 1.101072 8.604281 10.018796 4.408738 3.585255 3.929164 5.120524 3.818520 6.776152 5.945192 6.411812 5.994911 7.829476 8.668412 4.198081 0.000000 5.019772 2.132367 3.955317 6.525865 6.017227 10.488265 10.033975 3.847695 2.731201 3.900963 3.742977 5.354770 6.225351 4.814621 7.347163 1.108819 8.284234 9.591831 4.330510 2.373610 3.259892 4.428814 3.478611 6.084747 5.673641 5.701250 4.728198 7.083237 8.027680 4.700433 1.806885 0.000000 5.216624 2.144970 5.099761 6.522321 5.096691 9.919091 9.817397 4.219540 2.783691 4.871166 3.031294 6.321120 6.247023 3.890764 7.269088 1.109830 7.916136 9.218331 4.512922 2.850698 4.442367 3.883013 2.351853 6.914056 6.496580 6.905180 5.668566 6.986307 8.134554 3.702647 1.800683 1.806822 0.000000 4.013114 6.766779 6.782025 2.630948 3.730675 2.687063 3.139230 5.027110 5.899955 6.096858 5.439167 5.915961 2.680837 4.610186 2.188175 8.121685 1.106707 2.139425 4.732172 6.642341 6.960487 5.181978 6.434287 5.250886 5.759459 6.934188 6.249673 3.106719 2.587499 5.152669 8.749485 8.606136 8.259373 0.000000 3.731522 6.226407 6.584391 3.262602 2.523639 2.605588 3.219387 4.801270 5.234982 6.099880 4.379279 6.348980 2.833298 3.610756 2.195450 7.416749 1.105207 2.152936 4.715380 5.918873 6.922897 3.975277 5.247438 5.786202 6.362550 7.403052 6.056878 2.523231 3.099246 4.398993 8.148648 7.926700 7.338161 1.763828 0.000000 6.781422 9.730293 9.448952 6.120453 5.941768 0.995859 2.393518 8.074273 8.645098 9.147722 7.788020 9.075227 5.747693 7.109521 4.485274 10.909540 3.270175 1.967406 8.034436 9.184924 10.102636 7.172720 8.591271 8.238935 9.129798 10.015705 8.706812 4.729611 4.605100 7.882586 11.676050 11.344305 10.793769 3.584189 3.537340 0.000000 C11H18O7 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 0 244.11349999999987 AuxInfo=1/0/N:12,16,17,15,11,14,10,9,18,13,8,5,3,6,7,4,2,1/CRV:6.3,9.3,10.3,12.1,15.1,16.1/rA:36OOOO1O1OO1CCCCCC3C3CCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s9;s10;s1s4;s5s11;s13;s2;s15;s6s7s17;s8;s9;s10;s11;s11;s12;s12;s12;s3;s15;s15;s14;s16;s16;s16;s17;s17;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6471508 0.2100303 0.1759729 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= 10440 NPrTT= 53082 LenC2= 9173 LenP2D= 29385. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 2.13D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 206 206 206 206 207 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -954.935241066976 -955.058891728911 -0.123650661935 -955.154795993374 -0.095904264463 -954.443202613459 0.711593379915 -955.312506140218 -0.869303526760 -955.346212531810 -0.033706391592 -955.367646854666 -0.021434322855 -955.368560432701 -0.000913578035 -955.368660690804 -0.000100258103 -955.368669408631 -0.000008717827 -955.368692101990 -0.000022693359 -955.368691783750 0.000000318240 -955.368692354185 -0.000000570435 -955.368692423681 -0.000000069496 -955.368692458134 -0.000000034453 -955.368692460436 -0.000000002302 -955.368692460696 -0.000000000260 -955.368692460719 -0.000000000023 -955.368692461 18 9.510570659237e+02 -5.079697420123e+03 1.752940650693e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905356. IVT= 161542 IEndB= 161542 NGot= 939524096 MDV= 664727789 LenX= 664727789 LenY= 664680692 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= 23436 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279754444. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.02D-14 1.00D-09 XBig12= 1.82D+02 3.92D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.02D-14 1.00D-09 XBig12= 9.20D+01 3.07D+00. 108 vectors produced by pass 2 Test12= 1.02D-14 1.00D-09 XBig12= 1.75D-01 4.80D-02. 108 vectors produced by pass 3 Test12= 1.02D-14 1.00D-09 XBig12= 9.95D-05 1.13D-03. 68 vectors produced by pass 4 Test12= 1.02D-14 1.00D-09 XBig12= 1.12D-08 9.19D-06. 6 vectors produced by pass 5 Test12= 1.02D-14 1.00D-09 XBig12= 7.55D-13 8.56D-08. 1 vectors produced by pass 6 Test12= 1.02D-14 1.00D-09 XBig12= 2.75D-16 1.29D-09. InvSVY: IOpt=1 It= 1 EMax= 6.37D-15 Solved reduced A of dimension 507 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.201 1.235 125.888 0.292 -4.659 115.795 265.690 3.058 194.698 -2.955 -25.340 234.264 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2494.300S 2017-10-31T10:09:56.000+01:00 -18.81917 -18.81212 -18.78376 -18.77749 -18.77409 -18.77022 -18.76512 -10.04202 -10.04157 -9.99804 -9.97511 -9.97038 -9.96279 -9.95281 -9.92431 -9.92131 -9.92078 -9.89325 -1.01929 -1.01869 -0.96727 -0.95449 -0.94532 -0.93869 -0.93004 -0.75260 -0.73554 -0.70751 -0.66579 -0.65221 -0.62556 -0.57480 -0.56907 -0.54245 -0.52550 -0.50589 -0.47575 -0.46957 -0.45188 -0.44518 -0.43993 -0.42423 -0.42214 -0.41922 -0.41009 -0.40675 -0.39837 -0.39409 -0.38787 -0.38536 -0.37144 -0.36686 -0.36382 -0.34457 -0.34362 -0.34038 -0.33317 -0.33000 -0.32176 -0.31494 -0.30895 -0.28861 -0.28208 -0.27837 -0.27171 -0.24471 -0.23650 -0.23001 -0.22948 -0.21096 -0.08990 -0.06102 -0.05066 0.01279 0.03734 0.04180 0.06736 0.07693 0.08727 0.08808 0.09491 0.10221 0.10454 0.11272 0.11672 0.12252 0.12559 0.13259 0.14776 0.14876 0.15259 0.16122 0.16357 0.16975 0.17174 0.17481 0.17857 0.18905 0.19450 0.19723 0.19975 0.20422 0.21520 0.22608 0.23175 0.24705 0.24995 0.26188 0.26638 0.27537 0.27957 0.28748 0.29324 0.29743 0.30532 0.31566 0.32531 0.33500 0.35006 0.35833 0.36862 0.37539 0.38486 0.38859 0.39870 0.40538 0.41838 0.42695 0.44074 0.44957 0.45467 0.46490 0.47844 0.48880 0.49569 0.50172 0.50569 0.53579 0.55421 0.56684 0.58261 0.61704 0.63306 0.64068 0.66212 0.67077 0.69724 0.71607 0.72138 0.75046 0.75798 0.77618 0.78696 0.79761 0.81126 0.82092 0.83362 0.84040 0.85042 0.85733 0.87445 0.89429 0.90322 0.92183 0.93288 0.94371 0.94909 0.97514 0.98428 0.99911 1.00749 1.03468 1.05913 1.06683 1.07725 1.09348 1.09635 1.10832 1.11115 1.11521 1.14105 1.15798 1.17547 1.18928 1.23313 1.23884 1.24710 1.28428 1.34178 1.40643 1.45803 1.56089 1.65532 1.66898 1.67650 1.71666 1.73571 1.79254 22.34703 22.40357 22.42677 22.49370 22.50817 22.57839 22.60031 22.61362 22.63461 22.64978 22.65553 41.44935 41.48887 41.50776 41.51899 41.52020 41.53590 41.55149 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 36 O O O O O O O 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 -0.310205 -0.287573 -0.433599 -0.231578 -0.208829 -0.409113 -0.242322 -0.086045 -0.048338 -0.105567 -0.468286 -0.705264 0.291930 -0.046808 -0.508642 -0.510940 -0.495000 0.191413 0.270911 0.249205 0.242104 0.252258 0.216770 0.216114 0.229443 0.240374 0.343293 0.258686 0.257454 0.205782 0.242466 0.221132 0.203261 0.283428 0.304804 0.377278 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O O O O C C C C C C C C C C C -0.310205 -0.287573 -0.090306 -0.231578 -0.208829 -0.031835 -0.242322 0.184865 0.200868 0.136537 0.000741 -0.019332 0.291930 0.158974 0.007498 0.155920 0.093233 0.191413 0.00000 1.09389469e+00 -4.80533553e-01 -5.38190448e-01 1.81201105e+02 1.23486350e+00 1.25887557e+02 2.92026145e-01 -4.65895250e+00 1.15795042e+02 -8.4137 -3.9606 -0.0002 0.0004 0.0007 3.6084 19.6625 23.8446 33.4146 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.4351 23.7924 33.3942 47.1896 59.1676 67.5120 69.9746 74.7106 87.7040 92.7457 115.2977 130.8271 146.7111 165.1831 199.0880 210.1237 220.7097 254.0673 276.3848 290.2384 294.5780 318.7883 404.6883 411.5020 440.4310 450.0173 463.0862 510.3330 531.5534 564.2173 567.5359 603.7884 640.8314 652.9753 683.5652 789.5179 793.1952 809.5678 826.4200 860.6795 893.2208 908.5985 942.5703 954.7334 997.9450 1014.2421 1021.2635 1037.9358 1043.7556 1060.2048 1090.5186 1094.6545 1108.3218 1115.3474 1118.2883 1132.8794 1166.7196 1172.3974 1199.2664 1242.0309 1242.9224 1254.8111 1268.7405 1278.3949 1314.4247 1318.0731 1332.0972 1343.9978 1370.1324 1372.7941 1375.3621 1382.4810 1390.6621 1425.4128 1438.6504 1444.1464 1453.4585 1461.6342 1462.0764 1473.9438 1474.5336 1631.6169 1652.6626 1662.8273 2914.9480 2941.6202 2972.6522 2983.5386 2987.1838 3008.0236 3014.6523 3023.0388 3039.4998 3052.0080 3064.4567 3083.4518 3084.5177 3101.2245 3101.7869 3109.3428 3515.5103 3538.4638 6.0057 7.9784 6.1133 5.5528 3.3380 5.4124 5.6137 3.6072 2.7802 2.5277 4.2301 2.7295 3.3360 2.0616 2.1152 1.1907 4.9674 3.8750 5.1762 4.0773 4.9030 3.0248 1.2854 4.4874 3.2388 3.0370 2.9323 1.7695 3.1411 3.4467 3.6282 3.8383 1.3676 3.3556 5.8973 1.8569 1.8511 3.4378 3.7051 4.3956 3.1713 3.0900 2.5856 2.7023 2.1364 1.7621 2.1587 3.5577 3.9280 3.4056 2.6398 2.4915 2.0229 1.2938 1.8820 1.8785 1.7679 1.3597 1.3082 1.3730 1.3742 1.5356 1.3125 1.3288 1.4846 1.4557 1.4509 1.2026 1.3040 1.3602 1.2589 1.9133 1.2213 1.1068 1.1275 1.0749 1.0948 1.0538 1.0556 1.0523 1.0506 7.4785 10.3295 8.0358 1.0860 1.0337 1.0708 1.0798 1.0367 1.0633 1.0636 1.1026 1.0842 1.0869 1.0975 1.0972 1.0941 1.0999 1.0974 1.0987 1.0640 1.0653 0.0013 0.0027 0.0040 0.0073 0.0069 0.0145 0.0162 0.0119 0.0126 0.0128 0.0331 0.0275 0.0423 0.0331 0.0494 0.0310 0.1426 0.1474 0.2330 0.2024 0.2507 0.1811 0.1240 0.4477 0.3702 0.3624 0.3705 0.2715 0.5229 0.6465 0.6885 0.8244 0.3309 0.8430 1.6236 0.6820 0.6862 1.3275 1.4909 1.9184 1.4907 1.5030 1.3534 1.4512 1.2536 1.0680 1.3265 2.2582 2.5213 2.2554 1.8496 1.7590 1.4641 0.9483 1.3867 1.4205 1.4179 1.1011 1.1085 1.2479 1.2508 1.4246 1.2448 1.2795 1.5112 1.4900 1.5169 1.2799 1.4423 1.5103 1.4030 2.1545 1.3917 1.3250 1.3750 1.3208 1.3626 1.3264 1.3295 1.3470 1.3458 11.7301 16.6226 13.0910 5.4368 5.2702 5.5752 5.6631 5.4503 5.6683 5.6950 5.9370 5.9016 5.9648 6.0724 6.1461 6.1329 6.2328 6.2206 6.2586 7.7473 7.8590 0.0418 1.0096 1.1887 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