Gaussian 09 GINC-KIMIK2033 CBGUSER 000197408 EM64L-G09RevD.01 30-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 526.0758575999997 0 1 AuxInfo=1/0/N:23,24,25,26,29,30,31,32,27,28,1,2,7,8,9,10,11,12,13,14,15,16,17,18,3,4,5,6,19,20,21,22/E:(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)/rA:32FFFFFFFFFFFFFFFFFFOOOOCCCCCCCCCC/rB:;;;;;;;;;;;;;;;;;;;;;s1s19;s2s20s23;s19s21;s20s22;s3s4s21s23;s5s6s22s24;s7s8s9s25;s10s11s12s25;s13s14s15s26;s16s17s18s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1483.inp" -scrdir="/scratch/" chk=000197408.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 000197408 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 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 16 16 16 16 12 12 12 12 12 12 12 12 12 12 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 23 24 27 27 28 28 29 29 29 30 30 30 31 31 31 32 32 32 23 25 24 26 25 27 26 28 24 27 28 29 30 31 32 1.3453 1.3453 1.3285 1.3288 1.3285 1.3288 1.3338 1.3345 1.3339 1.3329 1.3347 1.3343 1.3343 1.3347 1.3329 1.3339 1.3345 1.3338 1.4284 1.4418 1.4284 1.4418 1.4249 1.4279 1.4249 1.4279 1.5471 1.5741 1.5741 1.5613 1.5601 1.5601 1.5613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A64 23 24 25 26 1 1 1 19 19 24 2 2 2 20 20 23 19 19 19 21 21 29 20 20 20 22 22 31 3 3 3 4 4 21 5 5 5 6 6 22 7 7 7 8 8 9 10 10 10 11 11 12 13 13 13 14 14 15 16 16 16 17 17 18 19 20 21 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 25 26 27 28 19 24 27 24 27 27 20 23 28 23 28 28 21 29 30 29 30 30 22 31 32 31 32 32 4 21 23 21 23 23 6 22 24 22 24 24 8 9 25 9 25 25 11 12 25 12 25 25 14 15 26 15 26 26 17 18 26 18 26 26 110.3248 110.3248 110.5718 110.5718 104.3028 110.1675 110.062 107.3785 104.4689 119.2318 104.3027 110.1669 110.0617 107.3787 104.4687 119.2327 108.0127 108.087 106.7509 108.396 108.3492 116.9385 108.0129 106.7505 108.0869 108.3503 108.3944 116.9391 105.5222 105.8896 116.1528 105.5388 117.2593 105.4544 105.5222 105.8891 116.1533 105.5392 117.259 105.4544 105.9976 105.9952 112.0786 105.5552 111.7012 114.8653 105.9718 106.0888 112.7521 105.5335 111.6176 114.2369 105.5334 106.0887 114.2366 105.9717 111.6175 112.7526 105.5554 105.9951 114.8658 105.9979 111.7005 112.0785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 25 23 23 23 26 26 26 24 24 24 27 27 27 25 25 25 28 28 28 26 26 26 1 1 1 19 19 19 27 27 27 1 1 1 19 19 19 24 24 24 2 2 2 20 20 20 23 23 23 19 19 19 21 21 21 30 30 30 19 19 19 21 21 21 29 29 29 20 20 20 22 22 22 32 32 32 20 20 20 22 22 22 31 31 31 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 23 23 23 25 25 25 24 24 24 26 26 26 25 25 25 27 27 27 26 26 26 28 28 28 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 1 24 27 21 29 30 2 23 28 22 31 32 19 29 30 3 4 23 20 31 32 5 6 24 2 20 28 2 20 28 2 20 28 3 4 21 3 4 21 3 4 21 5 6 22 5 6 22 5 6 22 7 8 9 7 8 9 7 8 9 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 104.5584 -138.5308 -10.9976 10.1669 -106.9171 126.4987 -104.5573 138.5326 10.9983 -10.1635 -126.4967 106.9187 -4.5935 112.2905 -119.8801 -125.7471 122.6637 -2.0936 4.5871 119.874 -112.2961 125.754 -122.6568 2.1003 179.9977 -67.0034 51.3664 66.9984 179.9973 -61.6329 -51.3708 61.6281 179.9979 13.3744 139.4167 -103.5112 124.8345 -109.1231 7.9489 -115.3055 10.7369 127.809 -13.3787 -139.4212 103.5064 -124.8386 109.1189 -7.9534 115.3008 -10.7417 -127.8141 -31.3315 87.4533 -152.3777 -148.1676 -29.3828 90.7862 89.0706 -152.1447 -31.9757 -158.778 -39.6245 79.9998 -42.6705 76.483 -163.8927 80.1155 -160.7311 -41.1068 -79.9964 39.6276 158.7812 163.8954 -76.4806 42.673 41.1101 160.7341 -80.1123 152.3714 -87.4596 31.3249 -90.7931 29.376 148.1605 31.9695 152.1385 -89.077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 101248 LenC2= 14233 LenP2D= 44426. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 1.29D-03 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00196 0.00230 0.00231 0.00526 0.00574 0.00845 0.01116 0.01287 0.04639 0.04764 0.04888 0.05071 0.06158 0.06313 0.06690 0.07043 0.08262 0.08292 0.08327 0.08349 0.08362 0.08392 0.08556 0.08635 0.08776 0.08783 0.08833 0.09236 0.09266 0.09315 0.12048 0.12162 0.13892 0.14828 0.15160 0.16126 0.17317 0.18730 0.18806 0.19324 0.20707 0.20919 0.21880 0.22934 0.23686 0.24845 0.25000 0.25000 0.25000 0.25000 0.25003 0.25012 0.25075 0.25120 0.25670 0.26015 0.26244 0.26719 0.26783 0.26854 0.27816 0.28559 0.29620 0.35060 0.37071 0.38141 0.38247 0.39637 0.40824 0.41305 0.42509 0.47493 0.54109 0.56045 0.57589 0.58362 0.58411 0.58451 0.58507 0.58585 0.58605 0.58620 0.58735 0.58829 0.58832 0.59308 0.59783 0.59871 0.62695 RFO step: Lambda=-6.62384782D-07. 1 2 3 0.00197540 0.00000274 0.00000000 0.00000540 0.00000474 0.00000474 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 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 A64 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 2.69106 2.69106 2.63400 2.65189 2.63400 2.65190 2.64116 2.64668 2.64000 2.64156 2.64553 2.64125 2.64125 2.64553 2.64156 2.63999 2.64668 2.64116 2.70693 2.77059 2.70694 2.77059 2.74492 2.71574 2.74492 2.71575 2.93856 3.01299 3.01296 2.96599 2.96375 2.96373 2.96602 1.91214 1.91217 1.91899 1.91899 1.93584 1.88595 1.87884 1.88649 1.83103 2.04530 1.93591 1.88599 1.87882 1.88650 1.83102 2.04522 1.88890 1.90996 1.86799 1.88613 1.90380 2.00427 1.88888 1.86795 1.91003 1.90378 1.88616 2.00425 1.86232 1.90283 1.95993 1.92138 1.98174 1.83528 1.86234 1.90286 1.95993 1.92136 1.98168 1.83529 1.89344 1.89668 1.93918 1.89106 1.90037 1.94191 1.89193 1.89664 1.93933 1.89257 1.90185 1.94035 1.89257 1.89665 1.94035 1.89195 1.90184 1.93931 1.89103 1.89667 1.94191 1.89343 1.90040 1.93920 1.77684 -2.44183 -0.24694 0.15511 -1.89640 2.20477 -1.77694 2.44164 0.24684 -0.15496 -2.20457 1.89661 0.01968 2.08641 -2.00685 -2.27016 1.97570 -0.16518 -0.01982 2.00664 -2.08664 2.27027 -1.97555 0.16526 3.14083 -1.04613 1.01624 1.04473 3.14094 -1.07987 -1.01770 1.07852 3.14089 0.25714 2.37188 -1.80981 2.31994 -1.84850 0.25299 -1.87120 0.24354 2.34504 -0.25711 -2.37184 1.80989 -2.31997 1.84848 -0.25298 1.87121 -0.24352 -2.34498 -1.06382 1.02048 3.10352 -3.11706 -1.03276 1.05028 1.03689 3.12119 -1.07895 3.13593 -1.06377 1.02112 -1.10740 0.97608 3.06097 1.01223 3.09571 -1.10258 -1.02101 1.06387 -3.13582 -3.06081 -0.97593 1.10756 1.10273 -3.09557 -1.01208 -3.10383 -1.02080 1.06353 -1.05056 1.03247 3.11680 1.07866 -3.12150 -1.03716 0.00023 0.00023 -0.00017 0.00011 -0.00017 0.00011 -0.00011 -0.00002 -0.00002 -0.00011 -0.00006 -0.00008 -0.00008 -0.00006 -0.00011 -0.00002 -0.00002 -0.00011 0.00002 0.00015 0.00001 0.00015 0.00017 0.00004 0.00016 0.00004 0.00004 0.00003 0.00006 0.00005 0.00007 0.00008 0.00004 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00003 0.00004 -0.00006 -0.00002 -0.00002 0.00001 0.00001 0.00004 -0.00002 -0.00002 0.00001 0.00001 0.00003 0.00002 -0.00004 -0.00002 0.00001 0.00000 0.00002 0.00002 -0.00003 0.00004 0.00001 -0.00003 0.00000 -0.00004 0.00003 0.00002 0.00000 -0.00004 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00004 -0.00002 0.00007 -0.00002 0.00001 0.00003 0.00001 0.00003 0.00000 -0.00007 0.00003 0.00002 -0.00008 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00006 -0.00005 0.00004 0.00005 0.00001 0.00000 -0.00003 0.00000 -0.00004 -0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00004 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00003 0.00003 0.00000 0.00004 0.00000 -0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00016 0.00016 0.00005 0.00003 0.00005 0.00003 -0.00010 0.00005 0.00000 -0.00006 -0.00010 0.00005 0.00005 -0.00010 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-0.00157 -0.00149 -0.00164 0.00065 0.00037 0.00090 0.00080 0.00051 0.00104 0.00033 0.00005 0.00058 -0.00118 -0.00118 -0.00151 -0.00119 -0.00119 -0.00152 -0.00077 -0.00077 -0.00110 0.00101 0.00098 0.00127 0.00112 0.00109 0.00138 0.00064 0.00061 0.00090 0.00280 0.00298 0.00307 0.00264 0.00282 0.00291 0.00269 0.00287 0.00296 0.00256 0.00268 0.00267 0.00249 0.00260 0.00259 0.00279 0.00291 0.00290 -0.00300 -0.00300 -0.00288 -0.00302 -0.00302 -0.00290 -0.00333 -0.00333 -0.00321 -0.00231 -0.00220 -0.00207 -0.00222 -0.00211 -0.00198 -0.00222 -0.00210 -0.00197 2.69151 2.69151 2.63374 2.65206 2.63373 2.65206 2.64096 2.64659 2.64005 2.64131 2.64540 2.64125 2.64125 2.64540 2.64131 2.64005 2.64659 2.64096 2.70684 2.77095 2.70683 2.77095 2.74526 2.71580 2.74526 2.71580 2.93859 3.01308 3.01308 2.96611 2.96388 2.96391 2.96609 1.91209 1.91207 1.91901 1.91901 1.93572 1.88574 1.87881 1.88671 1.83133 2.04516 1.93568 1.88574 1.87881 1.88672 1.83133 2.04517 1.88889 1.90980 1.86807 1.88658 1.90358 2.00412 1.88890 1.86810 1.90973 1.90361 1.88655 2.00414 1.86243 1.90307 1.95985 1.92110 1.98162 1.83540 1.86243 1.90306 1.95986 1.92110 1.98163 1.83538 1.89349 1.89660 1.93907 1.89104 1.90066 1.94178 1.89201 1.89668 1.93934 1.89266 1.90189 1.94010 1.89266 1.89667 1.94009 1.89199 1.90190 1.93936 1.89106 1.89662 1.94180 1.89349 1.90064 1.93904 1.77781 -2.44106 -0.24604 0.15515 -1.89680 2.20460 -1.77767 2.44121 0.24617 -0.15524 -2.20475 1.89664 0.01855 2.08534 -2.00795 -2.26864 1.97711 -0.16355 -0.01855 2.00801 -2.08525 2.26870 -1.97704 0.16362 3.14149 -1.04576 1.01714 1.04552 3.14146 -1.07883 -1.01737 1.07857 3.14147 0.25595 2.37070 -1.81132 2.31875 -1.84969 0.25148 -1.87197 0.24277 2.34394 -0.25609 -2.37086 1.81116 -2.31885 1.84957 -0.25160 1.87185 -0.24291 -2.34408 -1.06102 1.02347 3.10659 -3.11443 -1.02994 1.05319 1.03957 3.12406 -1.07599 3.13849 -1.06110 1.02379 -1.10492 0.97869 3.06357 1.01502 3.09863 -1.09968 -1.02401 1.06087 -3.13871 -3.06383 -0.97895 1.10465 1.09940 -3.09890 -1.01529 -3.10614 -1.02300 1.06147 -1.05278 1.03036 3.11483 1.07644 -3.12360 -1.03914 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000232 0.000050 0.008251 0.001975 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.561566e-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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 23 24 27 27 28 28 29 29 29 30 30 30 31 31 31 32 32 32 23 25 24 26 25 27 26 28 24 27 28 29 30 31 32 1.424 1.424 1.3939 1.4033 1.3939 1.4033 1.3976 1.4006 1.397 1.3979 1.4 1.3977 1.3977 1.4 1.3979 1.397 1.4006 1.3976 1.4324 1.4661 1.4325 1.4661 1.4525 1.4371 1.4525 1.4371 1.555 1.5944 1.5944 1.5695 1.5684 1.5683 1.5695 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 A64 23 24 25 26 1 1 1 19 19 24 2 2 2 20 20 23 19 19 19 21 21 29 20 20 20 22 22 31 3 3 3 4 4 21 5 5 5 6 6 22 7 7 7 8 8 9 10 10 10 11 11 12 13 13 13 14 14 15 16 16 16 17 17 18 19 20 21 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 25 26 27 28 19 24 27 24 27 27 20 23 28 23 28 28 21 29 30 29 30 30 22 31 32 31 32 32 4 21 23 21 23 23 6 22 24 22 24 24 8 9 25 9 25 25 11 12 25 12 25 25 14 15 26 15 26 26 17 18 26 18 26 26 109.5576 109.5592 109.9499 109.9501 110.9152 108.0572 107.6497 108.0876 104.9103 117.1869 110.9192 108.0592 107.6484 108.0883 104.9099 117.1823 108.2258 109.4325 107.028 108.0674 109.0797 114.8362 108.2247 107.0256 109.4364 109.0785 108.0689 114.8352 106.7028 109.0239 112.2956 110.0867 113.5453 105.1536 106.704 109.0259 112.2957 110.0861 113.5421 105.1541 108.486 108.6718 111.107 108.3495 108.8831 111.2635 108.3998 108.6693 111.1154 108.4361 108.968 111.1737 108.4361 108.6701 111.1737 108.4007 108.9672 111.1146 108.3483 108.671 111.2633 108.4857 108.8848 111.1078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 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 25 25 25 23 23 23 26 26 26 24 24 24 27 27 27 25 25 25 28 28 28 26 26 26 1 1 1 19 19 19 27 27 27 1 1 1 19 19 19 24 24 24 2 2 2 20 20 20 23 23 23 19 19 19 21 21 21 30 30 30 19 19 19 21 21 21 29 29 29 20 20 20 22 22 22 32 32 32 20 20 20 22 22 22 31 31 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 23 23 23 25 25 25 24 24 24 26 26 26 25 25 25 27 27 27 26 26 26 28 28 28 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 1 24 27 21 29 30 2 23 28 22 31 32 19 29 30 3 4 23 20 31 32 5 6 24 2 20 28 2 20 28 2 20 28 3 4 21 3 4 21 3 4 21 5 6 22 5 6 22 5 6 22 7 8 9 7 8 9 7 8 9 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 101.8056 -139.9065 -14.1486 8.887 -108.6556 126.3241 -101.8114 139.8956 14.143 -8.8784 -126.3123 108.6677 1.1274 119.5424 -114.9841 -130.0707 113.1993 -9.4643 -1.1356 114.972 -119.5555 130.0769 -113.1908 9.4689 179.9565 -59.939 58.2262 59.8584 179.9628 -61.8719 -58.3098 61.7946 179.9599 14.7329 135.8987 -103.6943 132.9227 -105.9115 14.4955 -107.2121 13.9537 134.3607 -14.7311 -135.8962 103.6989 -132.9247 105.9102 -14.4947 107.2123 -13.9528 -134.3577 -60.9527 58.4694 177.8187 -178.5946 -59.1725 60.1767 59.4091 178.8313 -61.8195 179.6753 -60.9497 58.5058 -63.4495 55.9254 175.3809 57.9964 177.3714 -63.1731 -58.4996 60.9554 -179.6695 -175.3716 -55.9166 63.4585 63.182 -177.363 -57.9879 -177.8361 -58.4875 60.9359 -60.1924 59.1562 178.5796 61.8028 -178.8485 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 526.0758575999997 AuxInfo=1/0/N:23,24,25,26,29,30,31,32,27,28,1,2,7,8,9,10,11,12,13,14,15,16,17,18,3,4,5,6,19,20,21,22/E:(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)/rA:32FFFFFFFFFFFFFFFFFFOOOOCCCCCCCCCC/rB:;;;;;;;;;;;;;;;;;;;;;s1s19;s2s20s23;s19s21;s20s22;s3s4s21s23;s5s6s22s24;s7s8s9s25;s10s11s12s25;s13s14s15s26;s16s17s18s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.535887 0.000000 2.637678 4.159693 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 1.13097 0.86121 1.03043 0.91063 1.41060 1.10606 1.42070 0.45286 0.27939 0.46228 1.13097 0.86121 1.03043 0.91063 1.41060 1.10606 1.42070 0.45285 0.27939 0.46228 1.13098 0.86121 1.03396 0.89544 1.41705 1.34100 1.18128 0.46871 0.42022 0.32345 1.13097 0.86121 1.03249 0.89783 1.39550 1.15492 1.39206 0.45323 0.30307 0.45849 1.13098 0.86121 1.03396 0.89544 1.41705 1.34101 1.18126 0.46871 0.42024 0.32344 1.13097 0.86121 1.03249 0.89783 1.39551 1.15489 1.39207 0.45324 0.30305 0.45850 1.13097 0.86123 1.03349 0.88952 1.41624 1.28497 1.24115 0.47973 0.39661 0.36082 1.13097 0.86123 1.03296 0.89140 1.40206 1.31827 1.22262 0.47171 0.41595 0.34833 1.13097 0.86124 1.03265 0.89090 1.11024 1.41786 1.41543 0.27536 0.48093 0.48361 1.13097 0.86123 1.03327 0.89145 1.28156 1.32395 1.33660 0.38944 0.42307 0.42162 1.13097 0.86123 1.03256 0.89375 1.29385 1.26540 1.38349 0.38879 0.38237 0.46348 1.13097 0.86123 1.03269 0.89118 1.33536 1.40786 1.20015 0.42795 0.47405 0.33697 1.13097 0.86123 1.03269 0.89118 1.33538 1.40786 1.20013 0.42796 0.47405 0.33696 1.13097 0.86123 1.03256 0.89375 1.29385 1.26538 1.38351 0.38880 0.38236 0.46349 1.13097 0.86123 1.03327 0.89145 1.28153 1.32396 1.33661 0.38942 0.42309 0.42163 1.13097 0.86124 1.03265 0.89090 1.11024 1.41786 1.41544 0.27536 0.48093 0.48361 1.13097 0.86123 1.03296 0.89140 1.40207 1.31829 1.22259 0.47171 0.41596 0.34832 1.13097 0.86123 1.03349 0.88952 1.41623 1.28496 1.24117 0.47972 0.39660 0.36084 1.13236 0.85920 0.94546 0.93392 0.93633 1.34521 1.15416 0.12619 0.45486 0.31673 1.13236 0.85920 0.94546 0.93393 0.93633 1.34521 1.15416 0.12619 0.45486 0.31673 1.13237 0.85918 0.95229 0.90645 1.03838 1.32782 1.07476 0.21549 0.42814 0.23866 1.13237 0.85918 0.95229 0.90645 1.03838 1.32784 1.07475 0.21550 0.42815 0.23865 1.17448 0.81364 0.77069 0.51062 0.84358 0.76476 0.86617 0.04441 0.03820 0.08035 1.17448 0.81364 0.77069 0.51062 0.84358 0.76477 0.86617 0.04441 0.03820 0.08035 1.17449 0.81371 0.76417 0.53666 0.82143 0.91451 0.75228 -0.02271 0.20353 0.03860 1.17449 0.81371 0.76417 0.53666 0.82143 0.91452 0.75228 -0.02271 0.20353 0.03860 1.17455 0.81384 0.80734 0.24821 0.79862 0.76494 0.85074 0.09982 0.05796 0.08957 1.17455 0.81384 0.80734 0.24822 0.79862 0.76494 0.85074 0.09982 0.05796 0.08957 1.17457 0.81392 0.82878 0.13870 0.78703 0.86706 0.74049 0.07329 0.08921 0.08395 1.17458 0.81387 0.82519 0.16892 0.76710 0.84684 0.77832 0.06952 0.09225 0.08421 1.17458 0.81387 0.82519 0.16892 0.76710 0.84684 0.77832 0.06952 0.09225 0.08421 1.17457 0.81392 0.82878 0.13870 0.78703 0.86706 0.74049 0.07329 0.08921 0.08395 0.0000 0.0001 0.0000 0.0001 -183.6378 -182.7409 -181.1472 0.1304 -0.3246 -0.1006 -1.1292 -0.2322 1.3614 0.1304 -0.3246 -0.1006 0.0042 -0.0021 -0.0023 0.0013 -0.0002 -0.0008 0.0010 -0.0004 -0.0004 0.0003 -9659.3790 -1822.1688 -1664.4350 106.1990 -102.6646 118.1182 111.4235 -109.3524 123.6517 -1911.8790 -1878.2070 -588.2523 32.4335 -38.5385 45.7028 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 0 526.0758575999997 AuxInfo=1/0/N:23,24,25,26,29,30,31,32,27,28,1,2,7,8,9,10,11,12,13,14,15,16,17,18,3,4,5,6,19,20,21,22/E:(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)/rA:32FFFFFFFFFFFFFFFFFFOOOOCCCCCCCCCC/rB:;;;;;;;;;;;;;;;;;;;;;s1s19;s2s20s23;s19s21;s20s22;s3s4s21s23;s5s6s22s24;s7s8s9s25;s10s11s12s25;s13s14s15s26;s16s17s18s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.643553 0.000000 2.578283 4.197491 0.000000 3.563035 2.713298 2.244212 0.000000 4.196377 2.578233 5.936991 5.099813 0.000000 2.711614 3.562962 5.098626 5.179697 2.244229 0.000000 4.306573 5.611287 5.286433 5.690155 5.751433 4.944147 0.000000 2.953669 5.441778 3.559016 4.760397 6.054398 4.738506 2.270751 0.000000 4.814003 6.143073 4.605418 5.188671 7.119929 6.385360 2.270526 2.268302 0.000000 5.638033 5.105189 5.208079 4.512981 6.459472 6.653799 3.549593 4.316945 2.793040 0.000000 4.842918 3.049264 4.675028 3.219301 4.679031 5.401494 4.333517 4.835883 4.318669 2.269198 0.000000 5.157297 4.363164 5.760783 5.005875 4.842261 5.231784 2.820478 4.334205 3.667937 2.271201 2.269586 0.000000 4.363759 5.157312 4.840201 5.229111 5.760720 5.005498 8.628324 7.205192 8.933872 9.221871 7.743005 8.831743 0.000000 3.049111 4.842778 4.676687 5.399502 4.674742 3.218784 7.123256 5.867581 7.857209 8.495568 7.226753 7.743996 2.269585 0.000000 5.105156 5.638122 6.457571 6.652052 5.208138 4.512797 9.056663 8.017366 9.883636 10.120569 8.495799 9.223119 2.271212 2.269213 0.000000 6.143280 4.814584 7.119403 6.384889 4.606005 5.188826 9.619293 8.990824 10.419050 9.884124 7.857891 8.935083 3.667797 4.318501 2.792718 0.000000 5.442415 2.954438 6.055323 4.739377 3.559326 4.760563 8.363748 7.963053 8.991196 8.017947 5.868222 7.205769 4.334358 4.835895 4.316768 2.268282 0.000000 5.612127 4.306789 5.751222 4.942818 5.286585 5.690114 9.316761 8.363454 9.618591 9.055655 7.122302 8.627984 2.820733 4.333665 3.549690 2.270514 2.270747 0.000000 2.352919 2.791991 3.495665 3.303927 3.478731 3.032911 2.901356 2.838033 3.711865 3.684822 2.816288 2.831531 6.138277 4.987976 6.658433 6.870189 5.508854 6.455864 0.000000 2.792771 2.352981 3.478361 3.031720 3.495665 3.303862 6.456041 5.508561 6.869704 6.657906 4.987506 6.138308 2.831411 2.816275 3.684781 3.711922 2.838329 2.901303 3.659514 0.000000 3.228898 3.809943 2.305210 2.328057 5.533201 5.128187 3.684324 2.811529 2.863168 2.910404 2.800315 3.693525 6.606762 6.047054 7.812648 8.023785 6.488961 6.937092 2.364649 4.404984 0.000000 3.809462 3.228923 5.532389 5.127884 2.305241 2.328053 6.937865 6.488343 8.023893 7.813530 6.048158 6.608347 3.693496 2.800183 2.910442 2.863355 2.811444 3.684356 4.405567 2.364634 6.050117 0.000000 1.424048 2.412248 2.484195 2.509793 3.558304 2.885168 4.092688 3.238573 4.501687 4.624603 3.499388 4.164059 4.782090 3.882719 5.570822 5.934798 4.735693 5.278241 1.432446 2.419336 2.409433 3.702080 0.000000 2.412217 1.424049 3.558375 2.885364 2.484181 2.509734 5.278245 4.735159 5.934639 5.571044 3.883121 4.782483 4.163875 3.499170 4.624551 4.501969 3.239047 4.092717 2.419323 1.432451 3.702146 2.409430 1.555019 0.000000 3.216026 3.701219 3.408096 3.293891 4.839223 4.469363 2.448827 2.418237 2.450611 2.448117 2.418042 2.448837 7.099530 6.137646 7.913614 8.104365 6.577654 7.403093 1.466131 4.685144 1.452547 5.796570 2.368019 3.606538 0.000000 3.701478 3.216163 4.838397 4.468347 3.408165 3.293816 7.403621 6.577215 8.104062 7.913608 6.137794 7.100269 2.448824 2.418019 2.448093 2.450621 2.418275 2.448854 4.685445 1.466133 5.796112 1.452547 3.606496 2.368047 5.900085 0.000000 2.438622 3.041776 1.393852 1.403321 4.923645 4.472425 4.573968 3.397669 4.155364 4.170453 3.326547 4.527106 5.201469 4.857883 6.509287 6.750313 5.359369 5.570894 2.401949 3.079513 1.437110 4.979317 1.594407 2.688085 2.366359 4.512371 0.000000 3.040856 2.438587 4.923133 4.472735 1.393851 1.403323 5.571513 5.358626 6.750592 6.510559 4.859467 5.203254 4.526938 3.326245 4.170414 4.155675 3.397890 4.574007 3.080148 2.401932 4.979663 1.437113 2.688005 1.594390 4.513034 2.366365 4.137306 0.000000 3.643802 5.131711 4.058253 4.623709 5.842293 5.001644 1.397643 1.400562 1.397026 3.036413 3.840022 3.085145 7.902877 6.659183 8.658622 9.236146 7.919846 8.626853 2.478736 5.790391 2.446924 6.730075 3.373581 4.775424 1.569534 6.922423 3.455765 5.440141 0.000000 4.605991 3.883053 4.649377 3.840879 5.066876 5.322604 3.049358 3.839807 3.074148 1.397852 1.399955 1.397691 8.166794 7.335577 8.883623 8.630800 6.827971 7.984522 2.440487 5.513142 2.461496 6.473497 3.500349 4.314462 1.568351 6.678600 3.426785 5.145848 2.644052 0.000000 3.883247 4.606016 5.065026 5.320667 4.649322 3.840580 7.985243 6.827407 8.630117 8.883239 7.335412 8.167548 1.397690 1.399956 1.397854 3.073977 3.839816 3.049508 5.513470 2.440439 6.472459 2.461467 4.314185 3.500233 6.678372 1.568337 5.144465 3.426652 7.459376 7.701478 0.000000 5.132210 3.644235 5.842136 5.001127 4.058547 4.623760 8.627219 7.919558 9.235970 8.658613 6.659287 7.903410 3.085207 3.840008 3.036299 1.397025 1.400561 1.397644 5.790602 2.478811 6.729877 2.446960 4.775583 3.373790 6.922459 1.569549 5.439925 3.455918 8.121348 7.459545 2.644040 0.000000 0.2714363 0.0870463 0.0834632 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= 303 303 303 303 303 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 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= 18528 NPrTT= 101248 LenC2= 14120 LenP2D= 43946. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 1.54D-03 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 301 301 301 301 301 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -2476.01063026133 -2475.92783044519 0.082799816132 -2476.59278267382 -0.664952228623 -2476.59874853636 -0.005965862542 -2476.60416648399 -0.005417947629 -2476.60452979496 -0.000363310969 -2476.60454543432 -0.000015639363 -2476.60458440489 -0.000038970571 -2476.60458554379 -0.000001138896 -2476.60458630823 -0.000000764439 -2476.60458692708 -0.000000618851 -2476.60458695746 -0.000000030386 -2476.60458695876 -0.000000001295 -2476.60458695887 -0.000000000113 -2476.60458695884 0.000000000032 -2476.60458696 15 2.470667002070e+03 -1.468633489770e+04 5.329995389020e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329654 IEndB= 329654 NGot= 939524096 MDV= 939313803 LenX= 939313803 LenY= 939210962 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.37311056e-05 2.19676818e-05 -1.88651573e-06 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 8 8 8 8 6 6 6 6 6 6 6 6 6 6 0.025645243 0.054821395 -0.020706192 -0.025646469 -0.054822318 0.020708140 0.018025634 0.046667348 -0.041040684 0.033141084 -0.058930313 -0.004148310 -0.018030047 -0.046663328 0.041042766 -0.033136516 0.058934191 0.004145413 0.016986004 0.029917582 0.057345310 0.027793140 0.024162508 -0.056057522 -0.062580638 -0.027763247 -0.002583696 -0.040578843 -0.022082664 -0.048806960 0.056212220 -0.035025791 0.010810813 -0.029067243 0.034977125 0.052129483 0.029061250 -0.034976587 -0.052132320 -0.056211514 0.035028271 -0.010805029 0.040582859 0.022078433 0.048804741 0.062581903 0.027760344 0.002575394 -0.027785971 -0.024160523 0.056060361 -0.016993285 -0.029920473 -0.057341238 -0.001558858 -0.011434795 0.017740925 0.001558073 0.011436944 -0.017741314 -0.018580247 -0.003315520 0.005438005 0.018580237 0.003315146 -0.005439419 -0.013538472 -0.022325558 0.020754052 0.013539694 0.022326005 -0.020754917 -0.002676323 -0.002184470 0.001982092 0.002676461 0.002184360 -0.001981335 -0.026419697 -0.000372673 0.019438528 0.026418919 0.000369275 -0.019437546 0.007812683 -0.018677565 0.006472920 0.004233411 0.019880448 -0.011936923 -0.004232605 -0.019880007 0.011936746 -0.007812088 0.018676459 -0.006472285 0.062581903 0.030407961 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2476.70530403013 -2476.70552298048 -0.000218950347 -2476.70552178770 0.000001192772 -2476.70566351634 -0.000141728635 -2476.70566505535 -0.000001539008 -2476.70566540730 -0.000000351954 -2476.70566637810 -0.000000970798 -2476.70566640404 -0.000000025940 -2476.70566640428 -0.000000000237 -2476.70566640441 -0.000000000136 -2476.70566640 10 2.466999073481e+03 -1.454979960534e+04 5.264748619640e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329654 IEndB= 329654 NGot= 939524096 MDV= 939313803 LenX= 939313803 LenY= 939210962 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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5.51166610e-05 -8.05530204e-05 -3.82983294e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0001 -0.0002 -0.0001 0.0003 -179.5630 -182.6647 -182.7978 -0.1025 -0.4385 0.0686 2.1121 -0.9895 -1.1226 -0.1025 -0.4385 0.0686 0.0020 -0.0044 -0.0048 0.0000 -0.0008 -0.0023 0.0043 0.0028 -0.0010 -0.0016 -9866.9524 -1830.6084 -1698.1392 83.0222 -89.5830 97.4355 89.9419 -45.9403 98.2709 -1928.0609 -1933.9619 -587.1130 19.7953 -20.8520 43.2253 0 -2476.7056664 9.367E-9 9.919E-5 1.5703265,-0.7357004,-0.8346261,-0.0761735,-0.3260101,0.0510284 C01 [X(C10F18O4)] 0.0000551 -0.0000806 -0.0000383 @ 0.000076675 0.000219103 -0.000044613 -0.000071569 -0.000226899 0.000011221 -0.000024981 -0.000031597 0.000161962 0.000032323 -0.000090208 0.000010263 0.000030984 0.000033817 -0.000163457 -0.000027759 0.000086662 0.000017237 0.000026764 -0.000053834 -0.000070550 -0.000032156 0.000021130 0.000026524 0.000016375 0.000021143 0.000038116 0.000091099 0.000047390 0.000042739 -0.000028389 0.000057174 -0.000005388 0.000027107 0.000014620 -0.000078119 -0.000024412 -0.000015191 0.000077562 0.000030697 -0.000056111 0.000003531 -0.000093111 -0.000042163 -0.000046624 -0.000015628 -0.000019702 -0.000035816 0.000024306 -0.000019283 -0.000029233 -0.000029166 0.000059061 0.000068380 0.000127719 0.000118128 0.000091817 -0.000134820 -0.000124830 -0.000093343 0.000011331 -0.000053898 -0.000147575 -0.000007688 0.000045940 0.000154114 -0.000159592 -0.000264645 0.000124292 0.000155816 0.000263832 -0.000119179 -0.000130685 0.000014110 0.000057578 0.000127308 -0.000012957 -0.000051715 0.000023587 0.000183094 -0.000209681 -0.000022546 -0.000172613 0.000206641 -0.000005552 0.000124891 0.000099362 -0.000140177 -0.000150559 0.000049320 0.000147353 0.000151864 -0.000049079 -0.000001212 -0.000127468 -0.000096287 526.0758575999997 AuxInfo=1/0/N:23,24,25,26,29,30,31,32,27,28,1,2,7,8,9,10,11,12,13,14,15,16,17,18,3,4,5,6,19,20,21,22/E:(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)/rA:32FFFFFFFFFFFFFFFFFFOOOOCCCCCCCCCC/rB:;;;;;;;;;;;;;;;;;;;;;s1s19;s2s20s23;s19s21;s20s22;s3s4s21s23;s5s6s22s24;s7s8s9s25;s10s11s12s25;s13s14s15s26;s16s17s18s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000197408 EM64L-G09RevD.01 30-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10F18O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 526.0758575999997 0 1 AuxInfo=1/0/N:23,24,25,26,29,30,31,32,27,28,1,2,7,8,9,10,11,12,13,14,15,16,17,18,3,4,5,6,19,20,21,22/E:(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)/rA:32FFFFFFFFFFFFFFFFFFOOOOCCCCCCCCCC/rB:;;;;;;;;;;;;;;;;;;;;;s1s19;s2s20s23;s19s21;s20s22;s3s4s21s23;s5s6s22s24;s7s8s9s25;s10s11s12s25;s13s14s15s26;s16s17s18s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17007.inp" -scrdir="/scratch/" chk=000197408-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 000197408 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 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 16 16 16 16 12 12 12 12 12 12 12 12 12 12 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000357 0.000133 0.047675 0.016256 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.003358e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 4341.3461347242 320 768 320 127 127 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 526.0758575999997 AuxInfo=1/0/N:23,24,25,26,29,30,31,32,27,28,1,2,7,8,9,10,11,12,13,14,15,16,17,18,3,4,5,6,19,20,21,22/E:(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)/rA:32FFFFFFFFFFFFFFFFFFOOOOCCCCCCCCCC/rB:;;;;;;;;;;;;;;;;;;;;;s1s19;s2s20s23;s19s21;s20s22;s3s4s21s23;s5s6s22s24;s7s8s9s25;s10s11s12s25;s13s14s15s26;s16s17s18s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.643553 0.000000 2.578283 4.197491 0.000000 3.563036 2.713298 2.244212 0.000000 4.196377 2.578233 5.936991 5.099812 0.000000 2.711614 3.562962 5.098626 5.179697 2.244229 0.000000 4.306574 5.611287 5.286433 5.690155 5.751434 4.944147 0.000000 2.953670 5.441779 3.559016 4.760398 6.054398 4.738506 2.270751 0.000000 4.814003 6.143073 4.605418 5.188671 7.119930 6.385360 2.270526 2.268302 0.000000 5.638033 5.105190 5.208079 4.512981 6.459472 6.653800 3.549593 4.316945 2.793041 0.000000 4.842919 3.049265 4.675028 3.219301 4.679031 5.401494 4.333517 4.835883 4.318670 2.269198 0.000000 5.157297 4.363165 5.760782 5.005875 4.842261 5.231784 2.820478 4.334205 3.667937 2.271201 2.269586 0.000000 4.363758 5.157312 4.840201 5.229111 5.760720 5.005499 8.628324 7.205192 8.933872 9.221871 7.743006 8.831743 0.000000 3.049110 4.842778 4.676686 5.399501 4.674742 3.218784 7.123256 5.867581 7.857209 8.495568 7.226753 7.743995 2.269585 0.000000 5.105156 5.638121 6.457571 6.652052 5.208138 4.512797 9.056663 8.017366 9.883636 10.120569 8.495799 9.223119 2.271212 2.269213 0.000000 6.143281 4.814584 7.119403 6.384889 4.606005 5.188827 9.619294 8.990824 10.419050 9.884124 7.857892 8.935083 3.667798 4.318501 2.792718 0.000000 5.442415 2.954438 6.055324 4.739377 3.559326 4.760564 8.363748 7.963053 8.991196 8.017947 5.868222 7.205770 4.334359 4.835895 4.316768 2.268282 0.000000 5.612127 4.306789 5.751222 4.942818 5.286585 5.690114 9.316761 8.363455 9.618592 9.055655 7.122302 8.627984 2.820734 4.333665 3.549690 2.270514 2.270747 0.000000 2.352919 2.791991 3.495665 3.303927 3.478731 3.032911 2.901357 2.838033 3.711865 3.684823 2.816288 2.831531 6.138277 4.987976 6.658433 6.870189 5.508854 6.455864 0.000000 2.792771 2.352981 3.478361 3.031719 3.495665 3.303862 6.456041 5.508561 6.869705 6.657906 4.987506 6.138308 2.831412 2.816275 3.684780 3.711922 2.838330 2.901303 3.659514 0.000000 3.228898 3.809944 2.305210 2.328057 5.533201 5.128187 3.684324 2.811530 2.863168 2.910404 2.800314 3.693525 6.606762 6.047054 7.812648 8.023785 6.488962 6.937092 2.364649 4.404984 0.000000 3.809462 3.228923 5.532389 5.127884 2.305241 2.328053 6.937865 6.488342 8.023893 7.813529 6.048159 6.608347 3.693496 2.800183 2.910441 2.863356 2.811445 3.684357 4.405566 2.364634 6.050117 0.000000 1.424048 2.412248 2.484195 2.509793 3.558304 2.885168 4.092688 3.238573 4.501688 4.624603 3.499389 4.164060 4.782089 3.882719 5.570821 5.934797 4.735693 5.278240 1.432446 2.419336 2.409433 3.702079 0.000000 2.412218 1.424049 3.558375 2.885364 2.484181 2.509735 5.278245 4.735159 5.934640 5.571043 3.883121 4.782482 4.163876 3.499170 4.624551 4.501970 3.239047 4.092717 2.419323 1.432452 3.702146 2.409430 1.555019 0.000000 3.216026 3.701219 3.408095 3.293891 4.839223 4.469363 2.448827 2.418237 2.450612 2.448117 2.418042 2.448837 7.099530 6.137646 7.913614 8.104365 6.577654 7.403093 1.466131 4.685144 1.452547 5.796569 2.368019 3.606538 0.000000 3.701478 3.216163 4.838397 4.468346 3.408166 3.293817 7.403622 6.577216 8.104063 7.913608 6.137795 7.100270 2.448824 2.418020 2.448093 2.450621 2.418275 2.448853 4.685445 1.466133 5.796112 1.452547 3.606496 2.368048 5.900085 0.000000 2.438622 3.041777 1.393852 1.403322 4.923645 4.472426 4.573968 3.397668 4.155364 4.170453 3.326547 4.527106 5.201469 4.857883 6.509287 6.750313 5.359370 5.570894 2.401949 3.079513 1.437109 4.979317 1.594408 2.688086 2.366359 4.512372 0.000000 3.040856 2.438587 4.923133 4.472735 1.393851 1.403323 5.571514 5.358627 6.750593 6.510559 4.859467 5.203255 4.526938 3.326245 4.170414 4.155675 3.397890 4.574007 3.080148 2.401933 4.979663 1.437113 2.688005 1.594390 4.513034 2.366365 4.137307 0.000000 3.643803 5.131712 4.058253 4.623709 5.842293 5.001645 1.397643 1.400562 1.397026 3.036413 3.840022 3.085145 7.902878 6.659183 8.658622 9.236146 7.919847 8.626854 2.478737 5.790392 2.446925 6.730075 3.373582 4.775425 1.569534 6.922424 3.455765 5.440142 0.000000 4.605991 3.883053 4.649377 3.840878 5.066876 5.322604 3.049358 3.839807 3.074149 1.397853 1.399955 1.397692 8.166793 7.335576 8.883622 8.630800 6.827971 7.984522 2.440487 5.513141 2.461495 6.473497 3.500349 4.314461 1.568351 6.678600 3.426785 5.145847 2.644053 0.000000 3.883247 4.606016 5.065026 5.320667 4.649322 3.840581 7.985244 6.827407 8.630118 8.883239 7.335413 8.167548 1.397690 1.399956 1.397853 3.073977 3.839816 3.049508 5.513469 2.440439 6.472459 2.461466 4.314184 3.500233 6.678372 1.568336 5.144465 3.426651 7.459377 7.701477 0.000000 5.132210 3.644235 5.842136 5.001128 4.058547 4.623760 8.627220 7.919558 9.235971 8.658613 6.659288 7.903411 3.085207 3.840008 3.036298 1.397024 1.400561 1.397644 5.790602 2.478812 6.729878 2.446960 4.775583 3.373791 6.922459 1.569549 5.439926 3.455918 8.121349 7.459544 2.644039 0.000000 C10F18O4 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 0 526.0758575999997 AuxInfo=1/0/N:23,24,25,26,29,30,31,32,27,28,1,2,7,8,9,10,11,12,13,14,15,16,17,18,3,4,5,6,19,20,21,22/E:(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)/rA:32FFFFFFFFFFFFFFFFFFOOOOCCCCCCCCCC/rB:;;;;;;;;;;;;;;;;;;;;;s1s19;s2s20s23;s19s21;s20s22;s3s4s21s23;s5s6s22s24;s7s8s9s25;s10s11s12s25;s13s14s15s26;s16s17s18s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2714363 0.0870463 0.0834631 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= 18528 NPrTT= 101248 LenC2= 14120 LenP2D= 43946. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 1.54D-03 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 301 301 301 301 301 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -2476.03457123368 -2475.78398871705 0.250582516622 -2476.67630970569 -0.892320988640 -2476.69376432214 -0.017454616446 -2476.70459542509 -0.010831102950 -2476.70525375473 -0.000658329638 -2476.70528409246 -0.000030337730 -2476.70528905579 -0.000004963330 -2476.70550811468 -0.000219058888 -2476.70551030123 -0.000002186556 -2476.70550993912 0.000000362111 -2476.70551053428 -0.000000595153 -2476.70551053967 -0.000000005394 -2476.70551053994 -0.000000000271 -2476.70551054019 -0.000000000251 -2476.70551054036 -0.000000000172 -2476.70551054 16 2.466999796449e+03 -1.454980012895e+04 5.264748687236e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 330166 IEndB= 330166 NGot= 939524096 MDV= 939313291 LenX= 939313291 LenY= 939210450 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523452 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 99 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 2.48D-14 1.01D-09 XBig12= 1.32D+02 3.25D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 2.48D-14 1.01D-09 XBig12= 5.84D+01 9.21D-01. 96 vectors produced by pass 2 Test12= 2.48D-14 1.01D-09 XBig12= 3.24D-01 6.20D-02. 96 vectors produced by pass 3 Test12= 2.48D-14 1.01D-09 XBig12= 1.01D-03 4.02D-03. 96 vectors produced by pass 4 Test12= 2.48D-14 1.01D-09 XBig12= 4.74D-07 5.31D-05. 42 vectors produced by pass 5 Test12= 2.48D-14 1.01D-09 XBig12= 1.33D-10 7.78D-07. 3 vectors produced by pass 6 Test12= 2.48D-14 1.01D-09 XBig12= 3.79D-14 1.96D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 525 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.963 5.220 113.938 6.064 3.151 114.767 230.368 13.290 202.358 6.666 9.555 213.777 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5280.500S 2017-10-30T14:21:57.000+01:00 -24.36327 -24.36327 -24.36320 -24.36320 -24.36313 -24.36313 -24.36302 -24.36301 -24.36265 -24.36265 -24.36247 -24.36247 -24.35931 -24.35930 -24.35771 -24.35770 -24.35252 -24.35251 -18.91696 -18.91695 -18.91228 -18.91228 -10.22126 -10.22125 -10.22078 -10.22077 -10.21033 -10.21032 -10.16362 -10.16355 -10.15607 -10.15607 -1.25921 -1.25903 -1.25302 -1.25302 -1.23950 -1.23644 -1.19801 -1.19108 -1.17868 -1.17866 -1.17768 -1.17742 -1.17523 -1.17517 -1.17492 -1.17492 -1.17035 -1.16858 -1.13470 -1.13142 -1.05640 -1.05550 -0.86105 -0.84047 -0.77288 -0.73857 -0.71766 -0.71758 -0.70619 -0.68084 -0.67174 -0.65667 -0.62168 -0.61653 -0.61067 -0.61030 -0.59421 -0.59407 -0.58799 -0.58518 -0.57479 -0.57474 -0.57331 -0.56993 -0.56620 -0.56567 -0.56438 -0.56372 -0.55640 -0.55224 -0.53671 -0.49593 -0.49129 -0.45149 -0.45061 -0.44990 -0.44765 -0.44756 -0.44638 -0.44466 -0.44455 -0.44310 -0.44235 -0.43966 -0.43866 -0.43378 -0.43096 -0.43029 -0.42686 -0.42615 -0.42403 -0.42395 -0.42128 -0.41795 -0.41705 -0.41702 -0.41342 -0.41188 -0.41121 -0.41042 -0.40971 -0.40588 -0.40514 -0.40122 -0.40081 -0.40001 -0.39798 -0.39735 -0.39418 -0.39299 -0.37672 -0.36967 -0.36850 -0.35402 -0.34747 -0.11281 -0.09626 -0.09218 -0.07890 -0.07343 -0.05690 -0.04309 -0.02403 -0.01696 -0.01160 -0.00855 -0.00854 -0.00442 0.00227 0.00284 0.00642 0.00684 0.01433 0.02507 0.03533 0.05166 0.05318 0.07071 0.07167 0.08309 0.09704 0.10220 0.11308 0.11369 0.12833 0.13664 0.15150 0.15947 0.18637 0.19084 0.19621 0.20567 0.20846 0.21497 0.22382 0.22413 0.23023 0.23190 0.25153 0.25182 0.26899 0.27519 0.28155 0.28428 0.28952 0.30258 0.35342 0.36971 0.37762 0.37867 0.38849 0.39009 0.39294 0.39548 0.40442 0.42943 0.44071 0.44975 0.51607 0.53101 0.59034 0.61206 0.62119 0.62772 0.64550 0.66307 0.66711 0.67109 0.69041 0.69157 0.69777 0.70137 0.71620 0.72153 0.73154 0.74211 0.74958 0.75650 0.76815 0.77610 0.78302 0.78605 0.79053 0.79511 0.80549 0.82233 0.82799 0.83848 0.85539 0.85734 0.87747 0.88312 0.90250 0.90736 0.92369 0.92397 0.93059 0.93260 0.95564 0.96013 0.96868 0.97405 0.97738 0.99089 0.99243 1.01055 1.01127 1.01439 1.01988 1.02483 1.03489 1.04649 1.04935 1.05556 1.06884 1.07014 1.08667 1.09279 1.11550 1.11707 1.12134 1.14858 1.15384 1.15535 1.17487 1.18084 1.18579 1.19572 1.22493 1.23126 1.23502 1.26743 1.29066 1.31728 1.68253 1.70527 1.72034 1.73837 1.77597 1.77812 1.79865 1.80733 1.82788 1.86702 1.89097 1.89455 1.90520 1.91809 1.96825 2.00891 2.05604 2.09313 2.09891 2.10584 2.16691 2.20814 22.11671 22.16816 22.24840 22.29716 22.31270 22.35079 22.38774 22.39911 22.42670 22.48240 41.45436 41.47172 41.48150 41.49243 52.84528 52.84578 52.85499 52.85687 52.88502 52.90178 52.90742 52.91018 52.91327 52.91348 52.93451 52.95130 52.96629 52.98462 52.99293 52.99391 53.00471 53.02553 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 F F F F F F F F F F F F F F F F F F O O O O C C C C C C C C C C -0.103112 -0.103108 -0.097627 -0.109452 -0.097623 -0.109448 -0.113936 -0.113723 -0.112554 -0.113382 -0.113157 -0.112866 -0.112865 -0.113156 -0.113381 -0.112551 -0.113725 -0.113934 -0.196351 -0.196396 -0.172823 -0.172836 0.141914 0.141916 0.086585 0.086620 0.301344 0.301361 0.424520 0.404624 0.404632 0.424490 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 F F F F F F F F F F F F F F F F F F O O O O C C C C C C C C C C -0.103112 -0.103108 -0.097627 -0.109452 -0.097623 -0.109448 -0.113936 -0.113723 -0.112554 -0.113382 -0.113157 -0.112866 -0.112865 -0.113156 -0.113381 -0.112551 -0.113725 -0.113934 -0.196351 -0.196396 -0.172823 -0.172836 0.141914 0.141916 0.086585 0.086620 0.301344 0.301361 0.424520 0.404624 0.404632 0.424490 0.00000 -6.02324605e-05 4.41302789e-05 -7.55115295e-05 1.55962647e+02 5.21958811e+00 1.13938099e+02 6.06416188e+00 3.15139100e+00 1.14766503e+02 -9.9991 -5.0367 -0.0008 -0.0006 0.0001 1.6998 17.7161 22.0355 24.6360 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.7161 22.0355 24.5244 27.4660 32.6156 33.1332 57.9468 59.9888 62.3176 73.2296 101.1968 133.5415 142.7412 153.8428 156.0366 164.9122 174.7391 200.4305 205.1058 222.1446 235.2063 243.8643 246.1685 264.1885 264.7564 268.9013 272.0251 285.2803 286.8350 301.6130 302.9517 307.8418 343.3628 364.5469 378.7756 394.9681 395.0610 449.4861 454.9272 460.0905 460.6357 467.5850 476.2524 486.1332 486.4327 496.0651 503.6549 520.7389 533.8117 571.9286 602.2356 624.3156 625.0818 649.3795 653.7796 663.4958 665.6598 685.3520 732.6083 762.8028 851.6222 893.0913 895.8286 906.4623 947.0902 983.8259 990.1097 1005.8100 1009.6182 1025.5263 1025.6444 1029.1842 1035.7263 1038.5511 1038.9624 1039.3076 1043.2086 1067.3242 1079.4654 1097.7408 1099.1696 1106.2536 1109.4621 1133.3150 1160.2915 1187.5391 1187.9204 1195.5513 1224.1522 1253.3824 18.0737 17.7318 18.8544 18.5940 18.3575 17.8475 17.5009 18.6774 18.5638 18.1752 17.8676 18.1130 17.9521 17.8121 18.1372 17.7720 17.4223 17.5578 18.1122 17.8068 17.9109 18.3831 18.1325 18.3131 18.2215 18.3433 18.0581 18.1170 18.1713 18.3052 18.3972 17.7928 17.6031 16.7968 17.0515 16.8673 16.7666 16.9923 17.2386 17.7363 17.6936 17.2330 17.1767 17.7758 17.7187 17.0371 17.2730 16.9400 16.9415 17.6477 15.4254 16.6909 16.6431 16.9080 17.4012 16.5056 16.1806 15.1186 15.5743 16.1510 14.2167 14.0445 14.0850 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