Gaussian 09 GINC-KIMIK2032 CBGUSER 000211236 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 676.9063100000005 0 1 AuxInfo=1/0/N:25,24,20,23,17,10,21,19,12,16,11,15,22,13,14,18,26,2,3,1,9,8,5,6,7,4/CRV:2.3,3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.1,25.1/rA:41IIIOO1OO1NNCC3C3C3C3C3C3C3C3CC3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s8;s5s8s10;s1s11;s2s11;s4;s12s16;s9s14;s4;s12;s15;s3s18s21;s16;s20s23;s19;s6s7s19;s10;s10;s8;s17;s19;s20;s21;s23;s24;s25;s25;s25;s9;s9;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26972.inp" -scrdir="/scratch/" chk=000211236.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 000211236 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 41 127 127 127 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 5 5 5 0 0 0 0 2 2 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 4 4 5 6 6 7 8 8 8 9 9 9 10 10 10 10 11 11 12 12 14 15 16 16 17 18 19 19 19 20 20 21 21 23 23 24 25 25 25 14 15 22 16 19 13 26 41 26 12 13 29 18 39 40 11 13 27 28 14 15 17 20 18 21 17 23 30 22 25 26 31 24 32 22 33 24 34 35 36 37 38 2.1091 2.1021 2.1016 1.381 1.4501 1.209 1.373 0.9948 1.2021 1.4293 1.419 1.023 1.3759 1.0133 1.0131 1.5018 1.5214 1.1158 1.1223 1.399 1.4033 1.4047 1.4116 1.4233 1.397 1.3966 1.4086 1.0953 1.4241 1.5167 1.5364 1.1165 1.3981 1.0846 1.3863 1.0987 1.3917 1.0861 1.0914 1.1021 1.1 1.0971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A65 A66 A67 A68 16 26 12 12 13 18 18 39 11 11 11 13 13 27 10 10 14 8 8 17 5 5 8 1 1 11 2 2 11 4 4 17 12 12 16 9 9 14 4 4 4 25 25 26 12 12 24 15 15 22 3 3 18 16 16 24 20 20 23 19 19 19 36 36 37 6 6 7 4 6 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 19 41 13 29 29 39 40 40 13 27 28 27 28 28 14 15 15 17 20 20 8 10 10 11 18 18 11 21 21 17 23 23 16 30 30 14 22 22 25 26 31 26 31 31 24 32 32 22 33 33 18 21 21 24 34 34 23 35 35 36 37 38 37 38 38 7 19 19 119.4735 113.9788 126.3043 115.2464 118.4473 120.6473 121.0353 117.4574 111.3734 109.7789 110.7726 112.0485 108.3265 104.3174 120.6679 120.5133 118.8106 122.2965 116.8067 120.8966 122.7535 124.6764 112.5351 118.9465 119.5869 121.4477 122.6327 116.2585 121.0965 125.162 112.0675 122.7686 117.6729 120.0329 122.292 121.6225 120.6985 117.6624 103.5772 109.3232 109.457 110.2848 113.2128 110.7109 119.4264 121.08 119.492 120.009 119.8706 120.1204 122.4149 116.6125 120.9709 118.0641 119.8356 122.0984 121.1661 119.3284 119.5055 111.4097 110.7249 111.7307 106.4631 108.1661 108.1353 121.1791 107.019 131.7881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 19 19 16 16 16 41 41 13 13 29 29 12 12 29 29 39 39 40 40 13 13 27 27 28 28 11 11 27 27 28 28 10 10 15 15 10 10 14 14 8 8 20 20 8 8 17 17 1 1 11 11 2 2 11 11 4 4 23 23 4 4 17 17 9 9 14 14 4 4 4 26 26 26 31 31 31 4 4 25 25 31 31 12 12 32 32 15 15 33 33 16 16 34 34 4 4 4 4 4 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 16 16 19 19 19 26 26 12 12 12 12 13 13 13 13 18 18 18 18 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 20 20 20 20 18 18 18 18 21 21 21 21 17 17 17 17 23 23 23 23 22 22 22 22 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 24 24 24 24 22 22 22 22 24 24 24 24 17 23 25 26 31 7 19 17 20 17 20 5 10 5 10 14 22 14 22 14 15 14 15 14 15 5 8 5 8 5 8 1 18 1 18 2 21 2 21 16 30 16 30 24 32 24 32 9 22 9 22 22 33 22 33 12 30 12 30 24 34 24 34 3 21 3 21 36 37 38 36 37 38 36 37 38 6 7 6 7 6 7 23 35 23 35 3 18 3 18 20 35 20 35 5.8862 -174.6035 169.8131 -72.6301 48.792 5.5394 -175.6576 2.6533 -177.1728 -176.8336 3.3403 -0.2527 177.6865 179.2196 -2.8412 175.7455 -5.7728 6.6322 -174.8861 -80.4072 100.6462 44.282 -134.6647 158.9571 -19.9896 -17.7691 164.3384 -141.1746 40.9328 104.2926 -73.6 2.639 -178.95 -178.3966 0.0144 -2.3027 179.016 178.7313 0.05 -178.9299 0.55 0.8892 -179.6308 179.1209 -0.4178 -0.7078 179.7535 -2.8414 178.6326 178.7576 0.2315 -179.1346 0.8537 -0.373 179.6153 178.838 -0.6295 -0.6223 179.9103 -179.3627 0.1591 0.1612 179.683 1.3892 -179.0965 179.9296 -0.5562 60.1936 -58.0888 -178.6902 -56.6899 -174.9723 64.4263 178.6463 60.3639 -60.2375 132.5802 -48.7933 -114.165 64.4615 11.9199 -169.4536 0.2247 -179.7073 179.7708 -0.1612 -179.8268 0.6318 0.1849 -179.3564 0.046 179.9779 -179.4643 0.4675 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 246 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 41 41 41 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= 16836 NPrTT= 84391 LenC2= 14231 LenP2D= 43596. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 293 RedAO= T EigKep= 3.84D-04 NBF= 293 NBsUse= 293 1.00D-06 EigRej= -1.00D+00 NBFU= 293 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00347 0.00523 0.00618 0.00724 0.00960 0.01363 0.01446 0.01509 0.01651 0.01790 0.01807 0.01896 0.01897 0.01940 0.01965 0.01987 0.02010 0.02017 0.02039 0.02057 0.02068 0.02085 0.02096 0.02127 0.02142 0.02156 0.02203 0.02256 0.03432 0.03564 0.03940 0.04984 0.05173 0.05767 0.05863 0.05977 0.06260 0.07684 0.09907 0.13096 0.13427 0.13947 0.14084 0.15374 0.15718 0.15744 0.15941 0.15999 0.16000 0.16001 0.16005 0.16008 0.16025 0.16040 0.16225 0.17742 0.19921 0.20746 0.21834 0.22155 0.23036 0.23312 0.23661 0.23766 0.24629 0.24838 0.24887 0.24992 0.24998 0.25042 0.25151 0.25424 0.26395 0.26554 0.28788 0.30075 0.30710 0.31378 0.31897 0.32028 0.32279 0.33374 0.33560 0.33771 0.33847 0.34104 0.34232 0.34657 0.35270 0.35459 0.36174 0.37156 0.39480 0.40435 0.40682 0.41306 0.41988 0.43272 0.43871 0.43927 0.44452 0.45081 0.45415 0.45477 0.45716 0.46386 0.46495 0.46968 0.48202 0.48604 0.49810 0.50303 0.54401 0.59119 0.86382 1.02719 RFO step: Lambda=-1.19746694D-08. 1 2 3 0.00141795 0.00000122 0.00000000 0.00000036 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 4.10298 4.08138 4.07665 2.66197 2.76823 2.38720 2.64524 1.88084 2.35169 2.69634 2.63218 1.93332 2.60926 1.92406 1.92329 2.85848 2.92908 2.09028 2.09117 2.68307 2.68706 2.68094 2.68093 2.70986 2.66485 2.67065 2.67386 2.06214 2.70399 2.90335 2.90937 2.09169 2.66669 2.07295 2.64978 2.06252 2.66086 2.06599 2.06947 2.08411 2.08353 2.08460 2.07004 1.92251 2.24886 2.00510 2.02915 2.09575 2.10570 2.08130 1.96318 1.92785 1.91058 1.91622 1.87215 1.87075 2.12181 2.12428 2.03703 2.12896 2.04990 2.10431 2.17055 2.14334 1.96882 2.08015 2.03739 2.16550 2.13146 2.02913 2.12239 2.15722 2.00497 2.12094 2.07032 2.06299 2.14983 2.14136 2.12252 2.01930 1.85238 1.94241 1.92945 1.92472 1.92814 1.88720 2.08500 2.10015 2.09802 2.09090 2.09975 2.09253 2.09356 2.05841 2.13121 2.07505 2.08004 2.12807 2.11069 2.08654 2.08595 1.92362 1.90925 1.92359 1.89648 1.90795 1.90259 2.15586 1.90110 2.22570 0.00230 -3.12777 2.98379 -1.20506 0.89249 0.04535 -3.12879 0.03319 -3.10333 -3.12176 0.02490 -0.03573 3.07338 3.11938 -0.05469 3.13781 -0.00643 0.02824 -3.11601 -1.44216 1.68725 0.70562 -2.44816 2.76158 -0.39219 -0.33507 2.83842 -2.48935 0.68415 1.76666 -1.34303 0.00449 3.12705 -3.12550 -0.00294 -0.01138 -3.13083 3.11859 -0.00085 -3.12386 0.00806 0.01251 -3.13876 3.13055 -0.00413 -0.00605 -3.14073 -0.01427 3.12983 -3.13726 0.00684 -3.12037 0.01990 0.00031 3.14057 -3.14077 0.01101 -0.01144 3.14034 3.13412 -0.01408 0.00379 3.13877 -0.00034 3.13678 3.13877 -0.00729 1.03811 -1.04602 -3.13765 -1.06771 3.13135 1.03972 3.13026 1.04613 -1.04550 2.73229 -0.44352 -1.49993 1.60745 0.60995 -2.56586 -0.00184 -3.13866 3.13285 -0.00397 3.14123 0.00402 0.00096 -3.13625 0.00298 3.13980 -3.13181 0.00501 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00003 0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00002 0.00003 -0.00001 0.00053 0.00062 -0.00053 -0.00049 -0.00059 0.00017 0.00030 0.00028 0.00024 0.00010 0.00006 -0.00009 -0.00003 0.00009 0.00016 0.00000 -0.00001 -0.00015 -0.00016 -0.00032 -0.00025 -0.00045 -0.00038 -0.00040 -0.00033 0.00078 0.00071 0.00086 0.00080 0.00082 0.00076 0.00008 0.00012 0.00001 0.00006 -0.00013 -0.00013 -0.00007 -0.00007 0.00000 -0.00002 0.00004 0.00002 0.00006 0.00006 0.00002 0.00001 0.00004 0.00005 0.00000 0.00001 0.00002 0.00006 0.00002 0.00006 0.00002 0.00004 -0.00008 -0.00007 -0.00003 0.00000 0.00007 0.00010 -0.00009 -0.00005 -0.00010 -0.00006 -0.00010 -0.00012 -0.00014 -0.00009 -0.00010 -0.00012 -0.00008 -0.00009 -0.00011 0.00000 0.00013 0.00005 0.00019 0.00009 0.00022 -0.00003 -0.00002 -0.00003 -0.00002 0.00009 0.00005 0.00005 0.00001 -0.00001 -0.00002 -0.00004 -0.00005 0.00002 -0.00005 -0.00001 -0.00003 -0.00003 0.00002 0.00004 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00004 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00006 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00002 0.00010 -0.00003 -0.00008 0.00001 0.00000 0.00000 0.00003 -0.00003 0.00001 -0.00015 0.00009 0.00006 0.00000 -0.00003 0.00003 0.00001 0.00000 -0.00001 0.00006 0.00003 -0.00008 -0.00005 0.00007 -0.00002 -0.00004 0.00005 -0.00001 0.00000 0.00003 -0.00003 0.00003 -0.00004 0.00001 0.00005 -0.00004 -0.00001 0.00008 -0.00007 0.00000 0.00002 0.00003 -0.00006 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00004 0.00002 0.00002 0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00003 0.00003 -0.00006 0.00001 0.00000 0.00003 0.00001 0.00001 -0.00001 0.00099 0.00095 -0.00100 -0.00097 -0.00109 0.00010 0.00029 0.00025 0.00026 -0.00003 -0.00002 -0.00026 -0.00010 0.00002 0.00018 0.00007 0.00008 -0.00022 -0.00022 -0.00051 -0.00046 -0.00070 -0.00065 -0.00064 -0.00059 0.00116 0.00100 0.00128 0.00112 0.00125 0.00109 0.00017 0.00016 0.00012 0.00011 -0.00022 -0.00019 -0.00017 -0.00014 0.00000 -0.00004 0.00000 -0.00005 0.00004 0.00004 0.00005 0.00004 0.00000 0.00000 0.00002 0.00001 0.00008 0.00011 0.00005 0.00008 -0.00011 -0.00006 -0.00007 -0.00002 0.00012 0.00012 0.00008 0.00009 -0.00015 -0.00011 -0.00014 -0.00011 -0.00021 -0.00023 -0.00026 -0.00018 -0.00020 -0.00023 -0.00014 -0.00016 -0.00019 0.00066 0.00086 0.00072 0.00092 0.00074 0.00094 -0.00003 -0.00004 -0.00002 -0.00003 0.00012 0.00008 0.00008 0.00005 -0.00004 -0.00003 -0.00004 -0.00003 4.10300 4.08134 4.07664 2.66194 2.76821 2.38722 2.64528 1.88084 2.35170 2.69636 2.63218 1.93332 2.60927 1.92407 1.92329 2.85847 2.92910 2.09028 2.09116 2.68305 2.68706 2.68095 2.68093 2.70990 2.66484 2.67065 2.67386 2.06213 2.70397 2.90336 2.90943 2.09169 2.66670 2.07295 2.64978 2.06252 2.66085 2.06600 2.06948 2.08411 2.08352 2.08460 2.06999 1.92249 2.24897 2.00507 2.02908 2.09575 2.10570 2.08131 1.96321 1.92782 1.91058 1.91607 1.87224 1.87081 2.12181 2.12425 2.03706 2.12898 2.04990 2.10430 2.17061 2.14337 1.96874 2.08010 2.03746 2.16548 2.13143 2.02918 2.12238 2.15722 2.00500 2.12091 2.07034 2.06295 2.14984 2.14140 2.12248 2.01929 1.85246 1.94234 1.92946 1.92474 1.92817 1.88715 2.08499 2.10017 2.09801 2.09090 2.09976 2.09253 2.09352 2.05843 2.13123 2.07507 2.08005 2.12805 2.11069 2.08654 2.08594 1.92359 1.90928 1.92354 1.89649 1.90796 1.90263 2.15587 1.90111 2.22569 0.00329 -3.12682 2.98278 -1.20603 0.89141 0.04545 -3.12850 0.03345 -3.10307 -3.12179 0.02488 -0.03599 3.07328 3.11940 -0.05451 3.13788 -0.00636 0.02802 -3.11623 -1.44267 1.68679 0.70492 -2.44881 2.76094 -0.39278 -0.33391 2.83942 -2.48806 0.68527 1.76791 -1.34194 0.00466 3.12721 -3.12538 -0.00283 -0.01160 -3.13102 3.11842 -0.00100 -3.12386 0.00802 0.01250 -3.13881 3.13059 -0.00409 -0.00600 -3.14069 -0.01426 3.12983 -3.13724 0.00685 -3.12028 0.02001 0.00036 3.14065 -3.14087 0.01095 -0.01150 3.14032 3.13424 -0.01395 0.00387 3.13886 -0.00049 3.13667 3.13863 -0.00740 1.03790 -1.04625 -3.13791 -1.06788 3.13115 1.03949 3.13012 1.04597 -1.04569 2.73295 -0.44265 -1.49921 1.60838 0.61069 -2.56492 -0.00187 -3.13870 3.13282 -0.00400 3.14135 0.00410 0.00105 -3.13619 0.00295 3.13978 -3.13185 0.00498 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000005 0.005005 0.001418 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.985890e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 4 4 5 6 6 7 8 8 8 9 9 9 10 10 10 10 11 11 12 12 14 15 16 16 17 18 19 19 19 20 20 21 21 23 23 24 25 25 25 14 15 22 16 19 13 26 41 26 12 13 29 18 39 40 11 13 27 28 14 15 17 20 18 21 17 23 30 22 25 26 31 24 32 22 33 24 34 35 36 37 38 2.1712 2.1598 2.1573 1.4087 1.4649 1.2633 1.3998 0.9953 1.2445 1.4268 1.3929 1.0231 1.3808 1.0182 1.0178 1.5126 1.55 1.1061 1.1066 1.4198 1.4219 1.4187 1.4187 1.434 1.4102 1.4132 1.4149 1.0912 1.4309 1.5364 1.5396 1.1069 1.4112 1.097 1.4022 1.0914 1.4081 1.0933 1.0951 1.1029 1.1026 1.1031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 16 26 12 12 13 18 18 39 11 11 11 13 13 27 10 10 14 8 8 17 5 5 8 1 1 11 2 2 11 4 4 17 12 12 16 9 9 14 4 4 4 25 25 26 12 12 24 15 15 22 3 3 18 16 16 24 20 20 23 19 19 19 36 36 37 6 6 7 4 6 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 19 41 13 29 29 39 40 40 13 27 28 27 28 28 14 15 15 17 20 20 8 10 10 11 18 18 11 21 21 17 23 23 16 30 30 14 22 22 25 26 31 26 31 31 24 32 32 22 33 33 18 21 21 24 34 34 23 35 35 36 37 38 37 38 38 7 19 19 118.6043 110.1515 128.8503 114.8838 116.2619 120.0774 120.6476 119.25 112.4818 110.4576 109.4679 109.7915 107.2664 107.1863 121.5707 121.7124 116.7134 121.9806 117.4505 120.5682 124.3633 122.8042 112.8051 119.1838 116.7337 124.0741 122.1239 116.2606 121.6042 123.5994 114.8765 121.5208 118.6204 118.2009 123.1762 122.6907 121.6116 115.6975 106.1336 111.2917 110.5495 110.2783 110.4743 108.1287 119.4615 120.3297 120.2077 119.8 120.3066 119.8934 119.9522 117.9379 122.1094 118.8918 119.1776 121.9294 120.9335 119.5498 119.5161 110.2152 109.3921 110.2138 108.6604 109.3176 109.0105 123.5217 108.9249 127.5233 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 19 19 16 16 16 41 41 13 13 29 29 12 12 29 29 39 39 40 40 13 13 27 27 28 28 11 11 27 27 28 28 10 10 15 15 10 10 14 14 8 8 20 20 8 8 17 17 1 1 11 11 2 2 11 11 4 4 23 23 4 4 17 17 9 9 14 14 4 4 4 26 26 26 31 31 31 4 4 25 25 31 31 12 12 32 32 15 15 33 33 16 16 34 4 4 4 4 4 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 16 16 19 19 19 26 26 12 12 12 12 13 13 13 13 18 18 18 18 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 20 20 20 20 18 18 18 18 21 21 21 21 17 17 17 17 23 23 23 23 22 22 22 22 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 24 24 24 24 22 22 22 22 24 24 24 17 23 25 26 31 7 19 17 20 17 20 5 10 5 10 14 22 14 22 14 15 14 15 14 15 5 8 5 8 5 8 1 18 1 18 2 21 2 21 16 30 16 30 24 32 24 32 9 22 9 22 22 33 22 33 12 30 12 30 24 34 24 34 3 21 3 21 36 37 38 36 37 38 36 37 38 6 7 6 7 6 7 23 35 23 35 3 18 3 18 20 35 20 0.1316 -179.2083 170.9584 -69.0448 51.1362 2.5983 -179.2664 1.9019 -177.8077 -178.8635 1.4268 -2.0469 176.092 178.7274 -3.1337 179.7834 -0.3686 1.6179 -178.5341 -82.6296 96.6724 40.4289 -140.2691 158.2271 -22.4709 -19.1981 162.6297 -142.629 39.1988 101.2224 -76.9498 0.2571 179.167 -179.0782 -0.1683 -0.6523 -179.3832 178.682 -0.0489 -178.9842 0.4616 0.7166 -179.8377 179.3672 -0.2367 -0.3468 -179.9506 -0.8174 179.3263 -179.7517 0.392 -178.7838 1.14 0.0177 179.9415 -179.9527 0.6308 -0.6552 179.9283 179.572 -0.8066 0.217 179.8384 -0.0196 179.7244 179.8384 -0.4176 59.4794 -59.9325 -179.7742 -61.175 179.413 59.5713 179.3507 59.9388 -59.9029 156.5486 -25.4116 -85.9396 92.1003 34.9474 -147.0128 -0.1053 -179.8319 179.499 -0.2276 179.9793 0.2304 0.0552 -179.6937 0.1709 179.8975 -179.4396 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 676.9063100000005 AuxInfo=1/0/N:25,24,20,23,17,10,21,19,12,16,11,15,22,13,14,18,26,2,3,1,9,8,5,6,7,4/CRV:2.3,3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.1,25.1/rA:41IIIOO1OO1NNCC3C3C3C3C3C3C3C3CC3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s8;s5s8s10;s1s11;s2s11;s4;s12s16;s9s14;s4;s12;s15;s3s18s21;s16;s20s23;s19;s6s7s19;s10;s10;s8;s17;s19;s20;s21;s23;s24;s25;s25;s25;s9;s9;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.107692 0.000000 6.159399 5.913076 0.000000 7.589415 8.478614 11.243945 0.000000 3.889910 4.164899 6.819306 4.865215 0.000000 6.726312 6.321252 8.489103 3.446002 3.357014 0.000000 8.474852 7.305738 10.479760 2.999543 4.829545 2.244813 0.000000 4.130593 5.059421 8.503822 4.940921 2.308986 4.963519 5.729942 0.000000 3.254987 6.292724 3.306524 9.625712 5.440161 7.671356 9.758577 6.682708 0.000000 3.234357 3.334226 6.415555 6.906748 2.422590 5.740213 6.997863 2.445976 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7.794422 1.430889 8.960221 8.869880 1.402202 0.000000 7.721818 8.652634 12.160529 2.379766 5.345552 5.530163 4.378892 4.258696 10.252289 6.664075 7.804284 2.832857 5.271419 8.332306 8.648825 1.414945 2.467837 9.552759 3.731140 2.452916 9.812208 10.207465 0.000000 7.298409 8.413031 12.117131 3.678082 5.383286 6.414276 5.307357 3.728245 10.074178 6.173173 7.469194 2.444040 4.977564 8.030885 8.408609 2.431037 2.834261 9.352539 4.899983 1.411152 9.660191 10.068451 1.408065 0.000000 9.019160 9.335804 11.502582 2.399409 5.952045 3.152925 3.341319 6.765188 10.308192 8.329942 8.750675 5.794833 6.821112 9.063108 9.172978 3.728044 4.387591 9.752498 1.536384 6.515073 9.841393 10.106023 4.758460 6.068916 0.000000 7.942180 7.002255 10.052037 2.480733 4.158740 1.399801 1.244459 5.153833 9.174838 6.468914 6.940260 4.441266 5.039981 7.561429 7.176202 3.098273 3.137230 8.342275 1.539571 5.414746 7.966102 8.498835 4.374365 5.374332 2.523953 0.000000 2.885443 4.347602 6.995844 7.414434 3.282328 7.097001 7.522603 2.594993 5.102998 1.106127 2.163609 3.999251 2.187940 2.759000 3.386806 6.291251 4.950678 4.161198 7.433395 4.755122 4.574924 4.864909 6.811401 6.142293 8.922120 7.225658 0.000000 4.380895 2.785112 6.963642 7.334189 3.041223 6.516863 6.771533 2.828594 5.877272 1.106599 2.151371 4.162734 2.155293 3.433009 2.670278 6.297152 4.949334 4.652808 7.252378 5.040033 4.067197 4.851589 6.921554 6.371451 8.753217 6.685467 1.780853 0.000000 4.287182 5.341673 8.908810 5.810167 3.223129 6.434990 6.256459 1.023070 6.961277 2.500009 3.952995 2.076301 2.061040 4.648646 5.016135 4.511485 3.368693 6.073391 6.202555 2.533165 6.333167 6.761059 4.755411 3.940143 7.718562 6.128387 2.270392 2.744062 0.000000 5.518525 5.915490 8.843299 2.802022 2.150366 2.973768 3.244275 2.701548 7.327315 4.268868 4.963895 2.160247 2.726742 5.490351 5.624480 2.208141 1.091238 6.522694 2.619057 3.438037 6.613187 6.997720 3.472122 3.924905 4.136549 2.640665 4.826531 4.711094 3.707184 0.000000 6.838680 7.694020 9.704800 2.123529 3.944440 2.458160 3.286698 4.857003 8.258500 6.293653 6.693459 4.099484 4.802700 6.936732 7.260536 2.717537 2.742435 7.694474 1.106876 5.084807 7.975906 8.166680 4.048260 5.050435 2.185254 2.157761 6.840880 6.839853 5.835336 2.246615 0.000000 6.090356 7.343262 11.135927 5.319443 4.909128 7.166914 6.379065 2.649695 9.024961 4.791977 6.230571 2.188084 4.039407 6.839342 7.262903 3.914182 3.458325 8.252526 6.221206 1.096956 8.585948 9.004340 3.444797 2.179986 7.606753 6.425278 4.508842 4.914955 2.301560 4.339373 6.112458 0.000000 6.062221 3.081585 3.108695 9.962360 5.255681 7.415458 8.741243 6.863139 4.616645 4.737793 3.458290 8.008601 5.525494 3.891422 2.175589 9.453032 8.119850 3.461843 9.183111 9.252677 1.091436 2.163997 10.535594 10.431289 10.335559 8.375608 5.511599 4.759679 7.181807 7.299203 8.596189 9.406470 0.000000 8.728079 9.649280 13.140500 2.561056 6.346767 6.047152 4.733268 5.351855 11.237802 7.752203 8.872493 3.925821 6.343821 9.379500 9.693063 2.169246 3.446929 10.572276 4.024155 3.453307 10.834852 11.223700 1.093275 2.192305 4.737041 4.789833 7.902299 7.997880 5.833148 4.366885 4.506869 4.360923 11.537470 0.000000 8.063151 9.281459 13.089126 4.546885 6.420687 7.462997 6.216273 4.601681 10.963186 7.003152 8.358204 3.435719 5.919586 8.913795 9.326393 3.424542 3.929379 10.265158 5.861678 2.171390 10.607678 11.016389 2.168253 1.095119 6.923622 6.367770 6.864973 7.149085 4.629745 5.019965 6.063301 2.503167 11.387367 2.525930 0.000000 9.903880 9.778808 12.351286 2.641122 6.628867 3.644773 3.202762 7.293481 11.259982 8.956911 9.466900 6.236738 7.441531 9.894289 9.830863 4.021946 4.864686 10.631474 2.178942 6.824003 10.554926 10.924076 4.868643 6.231839 1.102862 2.779055 9.569996 9.273163 8.216386 4.743896 3.099024 7.917467 10.995891 4.674212 7.000771 0.000000 9.103086 10.085268 11.956930 2.632345 6.448543 4.080661 4.311638 7.091352 10.518974 8.763068 9.203944 6.056098 7.244726 9.387354 9.754663 3.923685 4.706492 10.082150 2.168177 6.657575 10.418021 10.564914 4.787000 6.107851 1.102554 3.479254 9.249055 9.277396 8.003949 4.579624 2.513740 7.739377 10.987534 4.653042 6.890127 1.791660 0.000000 9.169819 9.307544 11.077760 3.371786 6.093944 2.904457 3.701282 7.253032 10.110697 8.547811 8.785633 6.443350 7.103237 9.045887 9.091253 4.602647 5.027823 9.587233 2.179120 7.313561 9.617478 9.846501 5.746411 7.004436 1.103125 2.766024 9.215979 8.992244 8.246206 4.556812 2.526259 8.388833 10.044230 5.805187 7.909722 1.799472 1.795795 0.000000 4.254059 6.945674 2.756342 10.645116 6.368295 8.902531 10.654804 7.695269 1.018171 5.936442 4.603313 8.753673 6.560018 3.385933 4.833176 10.144467 8.883905 2.086220 9.916388 9.900202 4.058283 2.662536 11.157223 11.031906 10.920249 9.830699 6.066599 6.727070 7.947904 8.142132 8.939761 10.025073 4.760024 12.127189 11.938313 11.884846 11.141443 10.636944 0.000000 2.703308 6.994888 4.308087 9.697543 5.652526 8.531401 10.097654 6.593749 1.017763 5.134334 4.109844 7.605806 5.659678 2.694676 4.845346 9.082181 7.854908 2.091663 9.155312 8.634149 4.566433 3.377155 9.968689 9.752828 10.230095 9.260661 5.034680 6.081315 6.774668 7.259484 8.147599 8.709201 5.512692 10.936207 10.598193 11.208747 10.341492 10.101586 1.756469 0.000000 7.917307 5.943162 8.756921 4.407226 3.997916 0.995296 2.432535 5.676298 8.487233 6.237815 6.346561 5.436206 5.088643 7.026115 6.217837 4.802324 4.360534 7.565631 3.277486 6.635712 6.783954 7.419530 6.123313 6.915024 4.005607 1.977370 7.187073 6.375878 6.646686 3.510872 3.419210 7.515728 6.997115 6.672139 7.953176 4.332542 4.994860 3.714268 9.009647 8.780496 0.000000 0.1094815 0.0469225 0.0421987 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 282 282 282 282 282 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 16836 NPrTT= 84391 LenC2= 14121 LenP2D= 43179. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 293 RedAO= T EigKep= 4.28D-04 NBF= 293 NBsUse= 293 1.00D-06 EigRej= -1.00D+00 NBFU= 293 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 282 282 282 282 282 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1099.66689648736 -1099.57439018412 0.092506303241 -1099.97608385710 -0.401693672981 -1100.02232861145 -0.046244754347 -1100.13077675387 -0.108448142415 -1100.13451847333 -0.003741719464 -1100.13525541318 -0.000736939852 -1100.13541527158 -0.000159858395 -1100.13543704953 -0.000021777957 -1100.13543924894 -0.000002199404 -1100.13543942695 -0.000000178012 -1100.13543945458 -0.000000027633 -1100.13543945672 -0.000000002143 -1100.13543945702 -0.000000000297 -1100.13543945713 -0.000000000103 -1100.13543945710 0.000000000030 -1100.13543946 16 1.072224816546e+03 -6.780067526302e+03 2.494682653850e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 279695 IEndB= 279695 NGot= 939524096 MDV= 939347184 LenX= 939347184 LenY= 939260894 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. -1.15721478e+00 5.33735636e-01 -1.31076512e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 53 53 53 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003256137 0.003178943 -0.015322201 0.004809406 0.003897119 0.016837243 -0.011579201 -0.010741211 -0.003877024 0.010295123 -0.005116656 -0.002263414 0.009194243 -0.075424188 0.006861611 -0.028881127 -0.007600609 -0.009696792 0.042716752 0.010544138 0.056055164 -0.002813684 -0.009423793 0.000336738 -0.000289724 -0.004058412 -0.005477504 -0.008962561 0.018265039 0.005738155 0.007628891 0.014168018 0.007047248 -0.014421766 0.011274409 0.001210453 0.007097289 0.081620692 -0.008999647 -0.006575596 -0.007624972 0.005295893 -0.002952131 -0.003390313 -0.000259017 0.012492172 0.008002148 -0.000960568 -0.005249438 -0.012700461 0.000954247 -0.006335147 -0.002828770 -0.008892487 0.005346678 0.000557286 -0.000955267 -0.002648319 -0.000838927 0.000653561 -0.004069296 -0.003895409 0.015654108 0.005168739 0.003779794 -0.003601445 -0.000518687 0.000599968 0.000363283 0.006539630 0.010621419 -0.002058213 0.007277758 -0.010300619 -0.003476994 -0.032106814 -0.008288211 -0.047907481 0.004527209 -0.004949187 0.001496427 0.000722425 -0.006645997 -0.007018160 -0.001910811 -0.001477604 0.000595329 0.001600462 0.003816930 -0.000298256 0.003217861 -0.003722865 0.007622139 -0.004729694 0.006786712 0.000382054 0.001460648 0.001526226 -0.004067440 0.004083615 -0.001824680 -0.000402144 0.001545585 0.002455022 -0.000391560 -0.001939652 0.001898468 0.003104898 -0.001886964 0.001635697 -0.003154508 -0.002833877 -0.004143952 0.000129722 -0.004035542 -0.002694442 0.001263655 0.002373427 0.003003657 -0.003005816 0.003385983 0.000059592 0.000484011 0.081620692 0.014583426 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1100.15554885232 -1100.15556497093 -0.000016118616 -1100.15556496462 0.000000006315 -1100.15556506341 -0.000000098789 -1100.15556508301 -0.000000019599 -1100.15556508552 -0.000000002519 -1100.15556508566 -0.000000000135 -1100.15556508566 0.000000000002 -1100.15556508574 -0.000000000080 -1100.15556509 9 1.071111316474e+03 -6.721071764602e+03 2.465857163963e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 279695 IEndB= 279695 NGot= 939524096 MDV= 939347184 LenX= 939347184 LenY= 939260894 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.812875 -18.794573 -18.771116 -18.748293 -14.052558 -14.029076 -10.039038 -10.019082 -9.991079 -9.979379 -9.972079 -9.969511 -9.966398 -9.963264 -9.961625 -9.954927 -9.936844 -9.932516 -9.912312 -9.908720 -9.901986 -9.901159 -9.900362 -1.020316 -0.972580 -0.962711 -0.940630 -0.873414 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 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 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 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 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|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.03842 0.97096 1.01794 0.99571 0.81735 0.76851 0.75139 0.47264 0.02684 0.02725 0.01855 1.03712 0.96718 1.03351 1.05402 0.74283 0.78403 0.82933 0.36980 0.03085 0.03206 0.01500 1.03768 0.96724 0.87083 0.89403 1.06558 0.55891 0.59510 0.83289 0.01874 0.02031 0.02783 1.13234 0.85932 0.94484 0.91689 1.16744 0.95443 1.30673 0.36207 0.15523 0.47116 1.13251 0.85917 0.97278 0.86797 1.30571 1.03946 1.03424 0.43200 0.21330 0.37776 1.13237 0.85936 0.95460 0.88709 1.11227 1.19373 1.13840 0.34078 0.43689 0.35562 1.13256 0.85911 0.98129 0.84751 1.16213 1.07832 1.12943 0.39336 0.35282 0.26479 1.15914 0.83109 0.82301 0.75811 0.97592 0.98775 1.15636 0.13104 0.16660 0.46771 1.15903 0.83135 0.81386 0.75962 1.09092 1.10921 0.95782 0.37391 0.40056 0.18706 1.17420 0.81404 0.71687 0.75691 0.85271 0.89837 0.95343 0.11157 0.18808 0.34944 1.17438 0.81394 0.75720 0.35287 0.85208 0.84425 0.88564 0.05260 -0.01188 -0.49397 1.17439 0.81400 0.76487 0.32502 0.80413 0.95494 0.80883 -0.11263 -0.21861 0.18805 1.17456 0.81409 0.78716 0.26164 0.88037 0.84944 0.73992 0.05337 0.03674 0.14101 1.17446 0.81387 0.72834 0.79376 0.86899 0.85735 0.80635 0.21086 0.24235 0.22382 1.17449 0.81390 0.73566 0.73990 0.87091 0.87872 0.78210 0.23811 0.27063 0.08782 1.17446 0.81393 0.77730 0.30165 0.91762 0.80390 0.80837 -0.07880 -0.11450 0.19253 1.17423 0.81403 0.74233 0.56596 0.91203 0.93403 0.81807 0.09066 0.15770 0.26099 1.17438 0.81404 0.76700 0.27216 0.85618 0.85293 0.86287 -0.16545 -0.16268 -0.11593 1.17441 0.81404 0.74691 0.56589 0.90310 0.76394 0.89371 0.09968 0.00984 0.09325 1.17430 0.81413 0.74289 0.55962 0.91383 0.90741 0.81726 0.14699 0.14214 0.27094 1.17439 0.81402 0.75995 0.48524 0.84585 0.84189 0.93190 0.05684 0.10639 0.07618 1.17446 0.81399 0.73248 0.75400 0.80867 0.81334 0.91967 0.18071 0.18170 0.21419 1.17432 0.81412 0.74766 0.56029 0.93793 0.89931 0.79755 0.18206 0.05713 0.24493 1.17441 0.81415 0.75689 0.51106 0.91530 0.93218 0.75738 -0.00854 0.07532 0.23937 1.17421 0.81427 0.72590 0.71033 0.89577 0.88479 0.93982 0.17127 0.16282 0.23326 1.17469 0.81390 0.81239 0.24393 0.76293 0.74177 0.91696 0.12203 0.13843 0.10661 0.50711 0.23165 0.50317 0.21789 0.49759 0.18725 0.50435 0.16983 0.51059 0.23773 0.51527 0.26267 0.51201 0.21838 0.51133 0.23424 0.51580 0.25629 0.50697 0.25056 0.50756 0.25100 0.50713 0.26226 0.48636 0.19960 0.48615 0.19968 0.47064 0.14309 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 37 38 39 40 41 I I I O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.094427 0.104267 0.110856 -0.270452 -0.234889 -0.411116 -0.201319 -0.456748 -0.683346 -0.815624 0.772885 0.497001 0.261718 -0.720159 -0.592246 0.403520 -0.470034 0.844506 -0.064775 -0.489510 -0.092663 -0.593213 -0.415306 -0.167536 -0.712458 0.166361 0.261243 0.278936 0.315166 0.325823 0.251682 0.222059 0.269605 0.254429 0.227908 0.242469 0.241443 0.230609 0.314035 0.314172 0.386272 0.00000 -1.02188564e+00 5.30199976e-01 -1.18663226e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5974 1.3476 -3.0161 4.2023 -193.6749 -172.3314 -188.6461 3.1105 1.6251 -0.9444 -8.7908 12.5527 -3.7620 3.1105 1.6251 -0.9444 414.1014 60.8279 -7.2167 197.6421 -57.0163 -97.9502 94.6688 -10.2488 6.5883 -11.6170 -17282.0957 -3573.5393 -3181.4490 -265.3943 76.8199 -698.4223 193.8001 104.1760 274.8833 -3223.5823 -3432.7012 -1173.1425 188.0847 -12.0778 -213.0600 0 -1100.1555651 4.231E-9 6.864E-6 -6.5357206,9.3326599,-2.7969393,2.3126148,1.2082567,-0.7021558 C01 [X(C17H15I3N2O4)] -1.0218856 0.5302 -1.1866323 @ 0.000002857 0.000006003 0.000006432 0.000004929 -0.000004781 -0.000001520 0.000001248 0.000000156 -0.000000121 -0.000008901 -0.000000752 0.000013451 -0.000004755 -0.000020080 -0.000003286 -0.000014030 -0.000018276 -0.000005668 0.000008131 0.000006997 0.000005806 0.000003141 -0.000005352 -0.000006544 -0.000002912 -0.000011643 0.000005202 -0.000003774 0.000004274 0.000015161 -0.000002066 -0.000001354 -0.000000805 -0.000004131 0.000008712 0.000007761 -0.000001592 0.000019987 0.000010071 0.000009036 0.000006314 0.000008409 -0.000001237 -0.000008001 0.000010297 0.000008050 -0.000000401 -0.000005744 0.000003869 -0.000002870 -0.000007549 -0.000011229 -0.000006865 0.000005272 0.000012817 0.000016090 -0.000027281 -0.000001067 -0.000002380 0.000002619 0.000004489 -0.000000988 -0.000000258 0.000002550 0.000001118 0.000003421 -0.000010759 0.000000581 -0.000003042 0.000001205 0.000002300 -0.000001686 0.000009081 -0.000007242 -0.000012522 0.000009610 -0.000000708 -0.000003482 0.000003764 -0.000006814 -0.000006945 -0.000002436 -0.000003334 0.000000689 -0.000004815 -0.000001155 0.000002083 0.000002674 0.000004157 -0.000001823 -0.000003135 0.000005285 0.000000393 -0.000002005 0.000002915 0.000003967 0.000001004 -0.000004951 0.000003479 0.000001337 0.000003452 -0.000004867 -0.000001790 0.000002157 0.000000321 -0.000000300 0.000004337 -0.000005994 -0.000001823 0.000002731 -0.000006099 -0.000001519 0.000003710 -0.000005209 -0.000002003 -0.000000739 0.000004131 -0.000004607 0.000004511 0.000004122 0.000001093 0.000002898 -0.000002646 676.9063100000005 AuxInfo=1/0/N:25,24,20,23,17,10,21,19,12,16,11,15,22,13,14,18,26,2,3,1,9,8,5,6,7,4/CRV:2.3,3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.1,25.1/rA:41IIIOO1OO1NNCC3C3C3C3C3C3C3C3CC3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s8;s5s8s10;s1s11;s2s11;s4;s12s16;s9s14;s4;s12;s15;s3s18s21;s16;s20s23;s19;s6s7s19;s10;s10;s8;s17;s19;s20;s21;s23;s24;s25;s25;s25;s9;s9;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000211236 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C17H15I3N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 676.9063100000005 0 1 AuxInfo=1/0/N:25,24,20,23,17,10,21,19,12,16,11,15,22,13,14,18,26,2,3,1,9,8,5,6,7,4/CRV:2.3,3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.1,25.1/rA:41IIIOO1OO1NNCC3C3C3C3C3C3C3C3CC3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s8;s5s8s10;s1s11;s2s11;s4;s12s16;s9s14;s4;s12;s15;s3s18s21;s16;s20s23;s19;s6s7s19;s10;s10;s8;s17;s19;s20;s21;s23;s24;s25;s25;s25;s9;s9;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16587.inp" -scrdir="/scratch/" chk=000211236-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 000211236 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 41 127 127 127 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 5 5 5 0 0 0 0 2 2 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 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 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| 0.000180 0.000051 0.079261 0.027004 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.134456e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2083.9476745792 293 669 293 92 92 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 41 41 41 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 0 0 0 0 0 676.9063100000005 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4.791977 6.230571 2.188085 4.039407 6.839343 7.262904 3.914183 3.458325 8.252527 6.221207 1.096956 8.585949 9.004341 3.444797 2.179986 7.606753 6.425279 4.508843 4.914955 2.301561 4.339373 6.112458 0.000000 6.062221 3.081584 3.108696 9.962361 5.255681 7.415458 8.741244 6.863139 4.616646 4.737793 3.458291 8.008601 5.525495 3.891422 2.175589 9.453032 8.119850 3.461844 9.183111 9.252678 1.091436 2.163998 10.535595 10.431289 10.335559 8.375608 5.511599 4.759679 7.181807 7.299203 8.596189 9.406471 0.000000 8.728079 9.649280 13.140500 2.561056 6.346766 6.047152 4.733267 5.351854 11.237802 7.752202 8.872493 3.925820 6.343821 9.379500 9.693063 2.169247 3.446929 10.572276 4.024155 3.453307 10.834852 11.223700 1.093275 2.192305 4.737041 4.789833 7.902298 7.997879 5.833148 4.366884 4.506869 4.360923 11.537470 0.000000 8.063152 9.281459 13.089126 4.546885 6.420688 7.462997 6.216274 4.601682 10.963186 7.003153 8.358205 3.435720 5.919587 8.913795 9.326394 3.424543 3.929380 10.265159 5.861679 2.171390 10.607679 11.016390 2.168253 1.095119 6.923622 6.367771 6.864974 7.149085 4.629746 5.019965 6.063301 2.503167 11.387368 2.525930 0.000000 9.903880 9.778808 12.351286 2.641122 6.628868 3.644774 3.202762 7.293482 11.259981 8.956911 9.466900 6.236738 7.441531 9.894288 9.830864 4.021946 4.864687 10.631474 2.178941 6.824003 10.554927 10.924076 4.868643 6.231839 1.102862 2.779055 9.569996 9.273163 8.216387 4.743897 3.099023 7.917468 10.995892 4.674213 7.000772 0.000000 9.103086 10.085267 11.956930 2.632344 6.448543 4.080662 4.311637 7.091352 10.518974 8.763068 9.203943 6.056098 7.244726 9.387354 9.754663 3.923685 4.706492 10.082150 2.168176 6.657575 10.418021 10.564914 4.787000 6.107851 1.102555 3.479254 9.249054 9.277395 8.003950 4.579624 2.513740 7.739377 10.987534 4.653041 6.890127 1.791660 0.000000 9.169819 9.307544 11.077761 3.371786 6.093945 2.904458 3.701283 7.253032 10.110697 8.547812 8.785633 6.443350 7.103237 9.045887 9.091254 4.602647 5.027824 9.587234 2.179120 7.313562 9.617479 9.846502 5.746412 7.004437 1.103125 2.766025 9.215979 8.992244 8.246207 4.556813 2.526259 8.388833 10.044230 5.805187 7.909723 1.799472 1.795795 0.000000 4.254059 6.945673 2.756342 10.645116 6.368295 8.902531 10.654804 7.695268 1.018171 5.936442 4.603313 8.753673 6.560018 3.385933 4.833176 10.144467 8.883905 2.086219 9.916388 9.900202 4.058283 2.662535 11.157223 11.031905 10.920249 9.830699 6.066598 6.727070 7.947904 8.142132 8.939761 10.025073 4.760024 12.127189 11.938313 11.884846 11.141443 10.636944 0.000000 2.703308 6.994887 4.308086 9.697543 5.652525 8.531401 10.097655 6.593749 1.017762 5.134335 4.109844 7.605807 5.659679 2.694676 4.845346 9.082181 7.854909 2.091662 9.155313 8.634150 4.566433 3.377155 9.968690 9.752828 10.230095 9.260661 5.034680 6.081315 6.774669 7.259484 8.147600 8.709201 5.512692 10.936207 10.598194 11.208747 10.341492 10.101587 1.756469 0.000000 7.917307 5.943162 8.756921 4.407226 3.997916 0.995295 2.432535 5.676297 8.487233 6.237815 6.346561 5.436205 5.088643 7.026115 6.217837 4.802323 4.360533 7.565631 3.277486 6.635712 6.783954 7.419530 6.123312 6.915024 4.005606 1.977369 7.187072 6.375878 6.646686 3.510871 3.419209 7.515728 6.997115 6.672138 7.953177 4.332542 4.994860 3.714269 9.009647 8.780496 0.000000 C17H15I3N2O4 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 0 0 0 0 0 676.9063100000005 AuxInfo=1/0/N:25,24,20,23,17,10,21,19,12,16,11,15,22,13,14,18,26,2,3,1,9,8,5,6,7,4/CRV:2.3,3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.1,25.1/rA:41IIIOO1OO1NNCC3C3C3C3C3C3C3C3CC3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s8;s5s8s10;s1s11;s2s11;s4;s12s16;s9s14;s4;s12;s15;s3s18s21;s16;s20s23;s19;s6s7s19;s10;s10;s8;s17;s19;s20;s21;s23;s24;s25;s25;s25;s9;s9;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1094815 0.0469225 0.0421987 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= 16836 NPrTT= 84391 LenC2= 14121 LenP2D= 43179. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 293 RedAO= T EigKep= 4.28D-04 NBF= 293 NBsUse= 293 1.00D-06 EigRej= -1.00D+00 NBFU= 293 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 282 282 282 282 282 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1099.69847605813 -1099.73295460453 -0.034478546405 -1099.59626748298 0.136687121550 -1099.71696182736 -0.120694344373 -1100.11456673371 -0.397604906349 -1100.14175920794 -0.027192474238 -1100.15316330581 -0.011404097870 -1100.15521016745 -0.002046861636 -1100.15540095100 -0.000190783553 -1100.15544497556 -0.000044024554 -1100.15546343910 -0.000018463547 -1100.15546543238 -0.000001993272 -1100.15546578604 -0.000000353659 -1100.15546583598 -0.000000049944 -1100.15546584297 -0.000000006991 -1100.15546584393 -0.000000000957 -1100.15546584415 -0.000000000217 -1100.15546584416 -0.000000000011 -1100.15546584 18 1.071111340258e+03 -6.721072476348e+03 2.465857995667e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 280171 IEndB= 280171 NGot= 939524096 MDV= 939346708 LenX= 939346708 LenY= 939260418 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. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523389 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. 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= 720000000 NMat= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.85D-14 1.00D-09 XBig12= 6.50D+02 1.05D+01. AX will form 126 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.85D-14 1.00D-09 XBig12= 1.74D+02 2.27D+00. 123 vectors produced by pass 2 Test12= 1.85D-14 1.00D-09 XBig12= 6.98D-01 7.74D-02. 123 vectors produced by pass 3 Test12= 1.85D-14 1.00D-09 XBig12= 4.35D-04 1.50D-03. 111 vectors produced by pass 4 Test12= 1.85D-14 1.00D-09 XBig12= 8.95D-08 2.76D-05. 20 vectors produced by pass 5 Test12= 1.85D-14 1.00D-09 XBig12= 1.25D-11 2.44D-07. 3 vectors produced by pass 6 Test12= 1.85D-14 1.00D-09 XBig12= 3.17D-15 3.40D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 629 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 296.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 362.931 -34.862 287.105 62.187 4.239 239.557 591.664 -62.808 534.880 140.475 11.581 453.649 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6758.600S 2017-11-20T01:44:56.000+01:00 -18.81288 -18.79458 -18.77112 -18.74830 -14.05255 -14.02907 -10.03904 -10.01909 -9.99107 -9.97938 -9.97206 -9.96951 -9.96640 -9.96326 -9.96162 -9.95492 -9.93683 -9.93251 -9.91230 -9.90872 -9.90199 -9.90115 -9.90036 -1.02032 -0.97258 -0.96272 -0.94063 -0.87340 -0.87291 -0.80602 -0.77765 -0.74570 -0.72772 -0.71329 -0.69748 -0.67734 -0.66986 -0.65807 -0.64043 -0.63307 -0.61689 -0.59080 -0.57039 -0.55911 -0.55014 -0.54259 -0.52279 -0.50459 -0.49711 -0.48531 -0.46870 -0.45300 -0.44680 -0.44401 -0.43951 -0.42229 -0.41768 -0.41037 -0.40489 -0.40307 -0.39009 -0.38423 -0.38004 -0.37681 -0.36399 -0.35888 -0.35798 -0.35609 -0.34939 -0.34282 -0.33567 -0.32992 -0.32525 -0.32358 -0.31865 -0.30909 -0.29830 -0.28741 -0.28633 -0.27827 -0.26243 -0.26111 -0.25904 -0.25572 -0.24284 -0.24079 -0.23562 -0.22659 -0.21468 -0.21183 -0.19266 -0.19148 -0.10843 -0.06811 -0.06636 -0.06281 -0.05952 -0.05431 -0.04569 -0.03120 -0.00865 0.00705 0.01758 0.02214 0.03316 0.03759 0.04018 0.04484 0.04889 0.04944 0.05478 0.06109 0.06617 0.07488 0.08785 0.08978 0.10210 0.10592 0.11029 0.11542 0.12292 0.13202 0.13684 0.14109 0.14819 0.15012 0.15697 0.16238 0.16536 0.16754 0.17455 0.18287 0.18310 0.18962 0.19869 0.20029 0.20960 0.21538 0.22616 0.23100 0.23399 0.24497 0.25149 0.25619 0.26084 0.27009 0.27386 0.27886 0.28755 0.28961 0.29732 0.30173 0.30641 0.31657 0.32791 0.33491 0.33831 0.33938 0.34244 0.34567 0.35048 0.35708 0.36298 0.36514 0.37071 0.37618 0.38015 0.38704 0.39442 0.39735 0.40032 0.40216 0.40386 0.40557 0.40831 0.41873 0.42110 0.42417 0.43595 0.43758 0.45516 0.45867 0.46290 0.46983 0.47130 0.47476 0.48720 0.49137 0.49893 0.50739 0.51370 0.52576 0.53175 0.54197 0.55016 0.56365 0.57642 0.59342 0.60460 0.61706 0.62091 0.62971 0.63300 0.63657 0.64854 0.66374 0.67438 0.69674 0.70444 0.71962 0.74572 0.75535 0.76465 0.77540 0.79283 0.80359 0.80691 0.82098 0.82529 0.83915 0.84829 0.85222 0.86427 0.87873 0.88341 0.88921 0.91371 0.93152 0.93843 0.94558 0.95334 0.95496 0.97115 0.97615 0.97977 0.98534 1.00898 1.01680 1.02319 1.03416 1.06385 1.06902 1.08710 1.09315 1.10198 1.11305 1.13582 1.14990 1.15404 1.16680 1.18366 1.20897 1.21411 1.22886 1.27637 1.29142 1.30739 1.32923 1.35122 1.41494 1.43202 1.43622 1.51258 1.62531 1.70661 1.76805 1.83465 12.96807 13.69229 13.99798 22.26256 22.30373 22.39394 22.45691 22.53017 22.54616 22.55192 22.55716 22.57235 22.62832 22.63507 22.65315 22.65578 22.66643 22.70209 22.78016 22.78118 31.48773 31.49905 41.46097 41.53507 41.56389 41.57610 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 37 38 39 40 41 I I I O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.094560 0.104282 0.110914 -0.270358 -0.234696 -0.411140 -0.201256 -0.456707 -0.683312 -0.815608 0.772780 0.496988 0.261385 -0.720219 -0.592058 0.403231 -0.469742 0.844441 -0.064679 -0.489488 -0.092815 -0.593228 -0.415412 -0.167620 -0.712525 0.166286 0.261242 0.278961 0.315151 0.325872 0.251707 0.222040 0.269624 0.254428 0.227942 0.242487 0.241448 0.230626 0.314036 0.314133 0.386300 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 I I I O O O O N N C C C C C C C C C C C C C C C C C 0.094560 0.104282 0.110914 -0.270358 -0.234696 -0.024841 -0.201256 -0.141555 -0.055143 -0.275406 0.772780 0.496988 0.261385 -0.720219 -0.592058 0.403231 -0.143870 0.844441 0.187029 -0.267448 0.176809 -0.593228 -0.160984 0.060322 0.002037 0.166286 0.00000 9.18104313e-01 1.36667587e+00 -1.52657929e-01 3.62930513e+02 -3.48623551e+01 2.87105111e+02 6.21872085e+01 4.23852211e+00 2.39557181e+02 -7.0282 -4.1042 -0.0007 -0.0006 -0.0005 1.0678 3.6720 8.4054 13.5002 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 1.5980 8.3334 13.4697 18.2353 35.9420 36.3537 43.8328 62.1916 69.7599 83.6001 88.4914 91.3784 104.3635 123.8693 140.5646 159.0890 176.2364 212.1324 220.1221 233.2929 243.4766 266.2570 269.5349 281.2066 290.0999 299.3239 323.2902 334.0149 349.9386 369.0659 386.3476 436.6172 455.0554 483.0355 493.1186 501.7466 517.0264 534.2016 558.4870 571.3177 597.3057 598.5541 605.2622 610.5293 617.5830 635.4745 649.1015 688.0858 701.3246 722.3000 734.4908 758.4758 777.9379 788.3073 799.7211 870.7397 879.0298 895.3489 912.8141 919.2870 924.6813 962.6225 976.9093 984.0626 994.0923 1001.6162 1021.7480 1038.4756 1071.9457 1085.5069 1092.9431 1133.8971 1144.7760 1168.5789 1177.0685 1193.5431 1229.9464 1242.4084 1272.7532 1281.3736 1294.1625 1304.6837 1315.4906 1341.3709 1352.9262 1388.8682 1389.7809 1394.4320 1426.5836 1443.0707 1446.4107 1463.6892 1476.7561 1479.8368 1514.7746 1527.2019 1570.8376 1606.7107 1613.7582 1629.6158 1632.1448 1679.6021 2983.7880 3005.1205 3012.6544 3040.6890 3112.6236 3113.9709 3120.5121 3150.0611 3177.9750 3182.6864 3183.6262 3517.2346 3522.4082 3523.7223 3658.1618 7.4844 17.3796 16.0825 7.0834 8.2364 8.7488 8.8358 9.0677 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