Gaussian 09 GINC-KIMIK2034 CBGUSER 000191020 EM64L-G09RevD.01 17-Oct-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 349.1714159999998 0 1 AuxInfo=1/0/N:13,12,24,14,18,21,11,17,19,20,23,22,25,15,16,1,2,4,3,5,10,9,8,6,7/E:(9,10)(11,12)(16,17)(18,19)/CRV:3.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.2,24.1,25.1/rA:35FFFFFO1O1NNN2CCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;;;s8;s11;s12;s8s13;s6s9s11;s7s8;s16;s9;s1s17;s2s17;s9s10;s3s20;s4s19;s10s18;s5s22s23;s11;s12;s12;s13;s13;s14;s14;s18;s21;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18150.inp" -scrdir="/scratch/" chk=000191020.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 000191020 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 19 19 19 19 19 16 16 14 14 14 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 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 4 5 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 16 17 17 18 18 19 20 21 22 23 24 19 20 22 23 25 15 16 11 14 16 15 18 21 21 24 12 15 26 13 27 28 14 29 30 31 32 17 19 20 24 33 23 22 34 25 25 35 1.3261 1.3247 1.3283 1.3285 1.3246 1.2046 1.2155 1.4807 1.4911 1.3918 1.4399 1.4261 1.4376 1.3326 1.4141 1.5428 1.543 1.1236 1.5414 1.1067 1.1044 1.542 1.1061 1.1038 1.1118 1.1094 1.5035 1.4019 1.4017 1.3815 1.0716 1.4039 1.4054 1.0837 1.4028 1.4037 1.0777 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 14 15 15 18 21 8 8 8 12 12 15 11 11 11 13 13 27 12 12 12 14 14 29 8 8 8 13 13 31 6 6 9 7 7 8 16 16 19 9 9 24 1 1 17 2 2 17 9 9 10 3 3 20 4 4 19 10 10 18 5 5 22 8 8 8 9 9 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 14 16 16 18 21 21 24 12 15 26 15 26 26 13 27 28 27 28 28 14 29 30 29 30 30 13 31 32 31 32 32 9 11 11 8 17 17 19 20 20 24 33 33 17 23 23 17 22 22 10 34 34 20 25 25 19 25 25 18 35 35 22 23 23 111.6782 121.356 126.9522 128.9911 125.253 105.7555 107.0321 104.448 109.7232 109.4105 110.021 113.3701 109.721 105.9301 109.9408 112.5389 110.6736 111.582 106.2395 106.9675 110.6392 111.0452 110.5119 111.3339 106.3957 105.3345 109.9929 109.9317 111.4601 111.89 108.2161 118.4022 126.3076 115.2702 121.0954 123.3314 115.5643 120.9299 120.8404 118.1008 106.4711 122.8932 130.633 119.3085 119.2088 121.4808 119.4214 119.2357 121.3416 110.4594 121.568 127.9725 120.1831 120.0888 119.728 120.241 120.1251 119.6339 110.2807 120.2124 129.5068 120.1766 120.1094 119.7136 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D95 D96 D97 14 14 14 16 16 16 11 11 11 16 16 16 11 11 14 14 18 18 21 21 15 15 21 21 15 15 18 18 24 24 21 21 8 8 8 15 15 15 26 26 26 8 8 12 12 26 26 11 11 11 27 27 27 28 28 28 12 12 12 29 29 29 30 30 30 7 7 8 8 16 16 20 20 16 16 19 19 9 9 33 33 1 1 17 17 2 2 17 17 3 3 20 20 4 4 19 19 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 16 15 15 15 15 18 18 18 18 21 21 21 21 21 21 24 24 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 19 19 19 19 20 20 20 20 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 25 25 25 25 25 12 15 26 12 15 26 13 31 32 13 31 32 7 17 7 17 6 11 6 11 24 33 24 33 10 34 10 34 9 34 18 35 13 27 28 13 27 28 13 27 28 6 9 6 9 6 9 14 29 30 14 29 30 14 29 30 8 31 32 8 31 32 8 31 32 19 20 19 20 1 23 1 23 2 22 2 22 10 35 10 35 4 25 4 25 3 25 3 25 5 23 5 23 5 22 5 22 -21.5644 96.3368 -143.239 159.6915 -82.4073 38.0169 10.3843 -109.8446 131.092 -170.9577 68.8134 -50.25 -2.5203 178.526 178.9401 -0.0136 -179.6909 -1.2137 0.5923 179.0696 179.9783 -0.5694 -0.2621 179.1903 -179.8725 0.2272 0.3563 -179.544 -0.299 179.5932 0.1278 -179.7645 23.7893 -95.8218 145.9713 -93.9077 146.4812 28.2743 142.8145 23.2033 -95.0035 -17.0897 164.5725 97.2869 -81.0508 -137.3252 44.337 -18.0598 102.3642 -139.7241 101.0695 -138.5065 -20.5947 -140.8508 -20.4268 97.4849 5.2587 124.5159 -114.1562 -115.2465 4.0106 125.3386 126.7409 -114.002 7.326 -86.5788 89.215 92.3488 -91.8574 -4.3738 176.1467 179.7201 0.2406 4.287 -176.1247 -179.8031 -0.2148 0.0936 179.973 -179.3004 0.579 0.302 -179.7956 179.782 -0.3156 -0.2411 179.8541 -179.8302 0.265 -0.0098 179.7625 179.8951 -0.3326 0.0321 -179.7404 -179.8705 0.3571 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 76800 LenC2= 11903 LenP2D= 37925. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 1.64D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00197 0.00295 0.00345 0.00501 0.01048 0.01149 0.01243 0.01605 0.01670 0.01775 0.01795 0.01892 0.02029 0.02037 0.02038 0.02041 0.02045 0.02047 0.02050 0.02116 0.02454 0.02573 0.02914 0.03331 0.03892 0.04152 0.04596 0.04860 0.05131 0.05455 0.05791 0.06010 0.06358 0.06724 0.06760 0.06856 0.08117 0.09105 0.10532 0.13288 0.15930 0.16006 0.16057 0.19038 0.21265 0.22455 0.22733 0.23654 0.24397 0.24643 0.24859 0.24977 0.24995 0.24996 0.24999 0.25000 0.25001 0.25012 0.25053 0.25555 0.26370 0.27183 0.27438 0.28132 0.28360 0.30060 0.31546 0.31787 0.32389 0.32517 0.32958 0.33012 0.33204 0.33256 0.33540 0.33751 0.35575 0.36299 0.37129 0.37222 0.38610 0.39900 0.41355 0.42026 0.42699 0.44501 0.44746 0.45136 0.46281 0.46395 0.47401 0.52629 0.56750 0.59850 0.59950 0.60065 0.60689 0.94327 1.00928 RFO step: Lambda=-4.73214099D-07. 1 2 3 0.00171375 0.00000131 0.00000000 0.00000222 0.00000210 0.00000210 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 2.64334 2.62240 2.62045 2.62323 2.61787 2.36599 2.39810 2.78878 2.81696 2.59394 2.69512 2.68303 2.67760 2.52178 2.68168 2.94628 2.91973 2.08293 2.93052 2.08795 2.08349 2.92623 2.08446 2.08264 2.08487 2.08994 2.87244 2.66236 2.66795 2.61812 2.05055 2.65908 2.66238 2.05238 2.66277 2.66140 2.05464 1.97181 2.07356 2.23461 2.26262 2.16533 1.85517 1.84239 1.79478 1.92348 1.91315 1.93232 1.97892 1.91776 1.79787 1.90113 1.96751 1.93265 1.97397 1.88921 1.80987 1.92247 1.96479 1.91756 1.95311 1.89507 1.80076 1.93217 1.92132 1.96078 1.94377 1.90347 2.10791 2.14597 2.02708 2.14175 2.09989 2.04148 2.12998 2.10283 2.04432 1.84551 2.14949 2.28812 2.08608 2.06046 2.13653 2.09344 2.06466 2.12499 1.94727 2.12057 2.21531 2.10481 2.09015 2.08820 2.10817 2.09522 2.07980 1.93444 2.10922 2.23951 2.09555 2.09514 2.09250 -0.25908 1.80147 -2.36892 2.96159 -1.26105 0.85174 -0.15185 -2.25306 1.92424 2.90176 0.80054 -1.30534 0.00385 -3.12532 -3.04528 0.10873 -3.12205 -0.05009 0.00666 3.07862 3.12936 -0.02388 -0.00112 3.12883 -3.13168 0.01823 -0.00042 -3.13370 0.00174 3.13446 -0.00249 -3.13786 0.56137 -1.49118 2.69476 -1.49294 2.73770 0.64045 2.62556 0.57301 -1.52424 -0.45841 2.75448 1.51543 -1.55486 -2.56845 0.64444 -0.66407 1.38701 -2.77842 1.36613 -2.86597 -0.74821 -2.79311 -0.74202 1.37573 0.50239 2.58392 -1.55805 -1.55212 0.52941 2.67062 2.62457 -1.57709 0.56413 -1.94754 1.07262 1.18194 -2.08108 -0.10843 3.01673 -3.13246 -0.00730 0.13236 -3.02454 -3.12487 0.00142 0.00223 3.13701 -3.12642 0.00836 -0.00980 3.13229 -3.13518 0.00690 -0.00444 3.13124 -3.13097 0.00471 -0.01038 3.13056 3.13708 -0.00517 -0.00062 -3.14155 3.14048 -0.00045 -0.00011 -0.00005 -0.00006 -0.00008 -0.00011 0.00009 0.00004 -0.00002 0.00004 0.00011 -0.00010 0.00001 0.00001 -0.00004 0.00006 0.00003 0.00003 0.00002 -0.00001 0.00001 0.00000 0.00002 0.00003 -0.00002 -0.00002 0.00002 -0.00003 -0.00001 0.00001 -0.00003 0.00002 0.00004 0.00000 0.00001 0.00006 -0.00001 0.00000 -0.00002 0.00008 -0.00005 -0.00009 0.00004 0.00006 0.00005 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00006 0.00004 -0.00010 0.00000 0.00006 -0.00007 -0.00009 0.00007 0.00002 -0.00002 -0.00001 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00006 0.00001 0.00005 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00003 0.00001 -0.00003 0.00000 -0.00002 -0.00002 0.00002 0.00002 -0.00001 0.00000 -0.00004 -0.00003 0.00007 -0.00002 0.00010 0.00001 -0.00011 -0.00002 0.00008 0.00004 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00009 0.00004 -0.00003 -0.00003 -0.00001 -0.00006 -0.00010 -0.00010 -0.00002 0.00001 0.00006 -0.00004 0.00001 0.00000 -0.00001 0.00007 -0.00001 0.00005 0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00003 0.00014 0.00001 -0.00009 0.00001 0.00003 0.00000 0.00003 0.00000 0.00000 0.00004 0.00001 0.00000 0.00010 -0.00004 -0.00010 0.00009 0.00001 -0.00001 0.00005 0.00007 -0.00005 0.00010 -0.00003 -0.00012 -0.00003 0.00014 -0.00004 0.00001 -0.00004 -0.00003 0.00004 0.00001 0.00001 0.00001 -0.00001 -0.00006 0.00003 0.00002 0.00001 0.00007 -0.00007 -0.00006 0.00005 0.00024 -0.00032 0.00008 0.00005 -0.00016 -0.00029 0.00020 0.00009 -0.00001 -0.00003 0.00004 -0.00006 0.00012 -0.00006 -0.00003 0.00005 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00001 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0.00016 -0.00095 -0.00002 0.00051 0.00033 -0.00019 -0.00012 0.00012 -0.00020 -0.00013 0.00011 -0.00002 0.00005 0.00029 0.00080 0.00044 0.00084 0.00048 0.00060 0.00024 0.00019 -0.00010 -0.00006 -0.00023 -0.00053 -0.00048 -0.00010 -0.00039 -0.00035 -0.00011 -0.00018 0.00002 -0.00006 -0.00013 0.00006 0.00005 -0.00002 0.00018 -0.00099 -0.00084 -0.00076 -0.00061 0.00069 0.00019 0.00053 0.00003 -0.00051 -0.00037 -0.00037 -0.00023 0.00011 0.00032 -0.00013 0.00008 -0.00032 -0.00023 0.00017 0.00026 0.00008 0.00027 -0.00006 0.00013 -0.00019 0.00037 -0.00038 0.00017 0.00028 -0.00028 0.00019 -0.00036 -0.00022 -0.00006 -0.00012 -0.00015 -0.00020 0.00008 0.00002 -0.00002 0.00015 0.00023 -0.00018 0.00006 0.00003 -0.00007 0.00011 0.00002 0.00012 0.00000 -0.00004 0.00002 0.00001 0.00008 0.00008 -0.00004 -0.00007 0.00006 -0.00003 -0.00001 0.00000 -0.00005 0.00002 0.00009 -0.00001 0.00002 0.00012 -0.00001 0.00000 -0.00007 0.00033 -0.00021 -0.00019 0.00004 0.00016 0.00018 0.00014 0.00010 0.00009 -0.00005 -0.00014 -0.00011 0.00007 -0.00029 0.00008 0.00007 0.00011 -0.00005 0.00008 0.00007 0.00005 -0.00028 0.00015 -0.00008 0.00004 -0.00001 -0.00014 0.00000 0.00002 0.00008 0.00011 -0.00003 -0.00009 0.00000 0.00023 -0.00024 -0.00039 0.00031 0.00008 -0.00006 -0.00004 0.00010 0.00001 0.00004 -0.00005 -0.00002 0.00006 -0.00004 -0.00021 0.00001 0.00021 -0.00001 0.00000 0.00001 -0.00007 0.00006 0.00001 -0.00007 0.00002 0.00005 -0.00001 0.00002 -0.00001 0.00018 0.00024 0.00022 -0.00046 -0.00040 -0.00042 0.00003 0.00000 0.00001 0.00077 0.00075 0.00075 -0.00014 0.00051 -0.00090 -0.00026 -0.00047 -0.00064 0.00060 0.00043 -0.00023 0.00006 -0.00115 -0.00086 0.00137 -0.00058 0.00223 0.00027 -0.00229 -0.00021 0.00153 0.00092 -0.00028 -0.00027 -0.00006 -0.00045 -0.00044 -0.00023 -0.00016 -0.00015 0.00006 -0.00200 -0.00183 -0.00180 -0.00163 -0.00210 -0.00193 0.00033 0.00009 0.00007 0.00006 -0.00019 -0.00020 0.00013 -0.00012 -0.00014 -0.00021 -0.00020 -0.00008 -0.00021 -0.00019 -0.00007 -0.00002 -0.00001 0.00011 0.00201 0.00212 0.00138 0.00149 0.00048 0.00022 0.00035 0.00010 -0.00054 -0.00032 -0.00046 -0.00025 -0.00019 0.00048 -0.00051 0.00016 -0.00017 -0.00008 0.00008 0.00017 0.00014 0.00033 -0.00007 0.00012 -0.00013 0.00036 -0.00033 0.00016 0.00027 -0.00022 0.00018 -0.00030 2.64312 2.62234 2.62034 2.62308 2.61768 2.36606 2.39812 2.78877 2.81712 2.59417 2.69494 2.68309 2.67763 2.52171 2.68179 2.94629 2.91985 2.08294 2.93048 2.08797 2.08350 2.92631 2.08454 2.08260 2.08480 2.09000 2.87241 2.66235 2.66795 2.61806 2.05057 2.65917 2.66237 2.05240 2.66288 2.66139 2.05465 1.97174 2.07389 2.23441 2.26243 2.16537 1.85533 1.84257 1.79491 1.92358 1.91324 1.93227 1.97878 1.91765 1.79794 1.90084 1.96760 1.93272 1.97408 1.88916 1.80995 1.92254 1.96484 1.91728 1.95326 1.89499 1.80080 1.93216 1.92118 1.96078 1.94379 1.90355 2.10801 2.14593 2.02700 2.14174 2.10012 2.04124 2.12960 2.10314 2.04440 1.84544 2.14945 2.28822 2.08609 2.06050 2.13649 2.09342 2.06472 2.12495 1.94706 2.12058 2.21552 2.10480 2.09015 2.08821 2.10811 2.09528 2.07980 1.93437 2.10923 2.23956 2.09554 2.09516 2.09249 -0.25890 1.80170 -2.36870 2.96112 -1.26146 0.85132 -0.15182 -2.25306 1.92424 2.90253 0.80129 -1.30459 0.00371 -3.12481 -3.04618 0.10848 -3.12252 -0.05073 0.00726 3.07904 3.12912 -0.02383 -0.00227 3.12797 -3.13031 0.01765 0.00180 -3.13342 -0.00055 3.13425 -0.00096 -3.13694 0.56109 -1.49145 2.69470 -1.49339 2.73726 0.64022 2.62540 0.57287 -1.52417 -0.46041 2.75265 1.51362 -1.55650 -2.57055 0.64251 -0.66374 1.38710 -2.77835 1.36619 -2.86615 -0.74842 -2.79299 -0.74215 1.37559 0.50217 2.58372 -1.55813 -1.55233 0.52922 2.67055 2.62455 -1.57709 0.56424 -1.94553 1.07474 1.18332 -2.07959 -0.10795 3.01695 -3.13210 -0.00720 0.13182 -3.02486 -3.12533 0.00117 0.00204 3.13749 -3.12693 0.00852 -0.00996 3.13221 -3.13510 0.00707 -0.00430 3.13157 -3.13104 0.00483 -0.01051 3.13091 3.13675 -0.00501 -0.00035 3.14141 3.14067 -0.00076 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000033 0.006851 0.001714 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.120570e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 4 5 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 16 17 17 18 18 19 20 21 22 23 24 19 20 22 23 25 15 16 11 14 16 15 18 21 21 24 12 15 26 13 27 28 14 29 30 31 32 17 19 20 24 33 23 22 34 25 25 35 1.3988 1.3877 1.3867 1.3882 1.3853 1.252 1.269 1.4758 1.4907 1.3727 1.4262 1.4198 1.4169 1.3345 1.4191 1.5591 1.5451 1.1022 1.5508 1.1049 1.1025 1.5485 1.103 1.1021 1.1033 1.1059 1.52 1.4089 1.4118 1.3854 1.0851 1.4071 1.4089 1.0861 1.4091 1.4084 1.0873 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 11 11 14 15 15 18 21 8 8 8 12 12 15 11 11 11 13 13 27 12 12 12 14 14 29 8 8 8 13 13 31 6 6 9 7 7 8 16 16 19 9 9 24 1 1 17 2 2 17 9 9 10 3 3 20 4 4 19 10 10 18 5 5 22 8 8 8 9 9 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 14 16 16 18 21 21 24 12 15 26 15 26 26 13 27 28 27 28 28 14 29 30 29 30 30 13 31 32 31 32 32 9 11 11 8 17 17 19 20 20 24 33 33 17 23 23 17 22 22 10 34 34 20 25 25 19 25 25 18 35 35 22 23 23 112.9762 118.8062 128.034 129.6387 124.0644 106.2937 105.5612 102.8331 110.2071 109.6155 110.714 113.3839 109.8796 103.0104 108.9268 112.7301 110.7326 113.1002 108.2436 103.6979 110.1494 112.5743 109.8678 111.9048 108.5792 103.1758 110.7051 110.0834 112.3442 111.37 109.061 120.7742 122.9549 116.1432 122.7131 120.3148 116.9683 122.0391 120.4833 117.1309 105.7397 123.1565 131.0997 119.5233 118.0558 122.4144 119.9454 118.2961 121.7528 111.5701 121.5 126.928 120.597 119.7569 119.6452 120.7895 120.047 119.1635 110.8351 120.8493 128.3145 120.066 120.0427 119.8913 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 D95 D96 14 14 14 16 16 16 11 11 11 16 16 16 11 11 14 14 18 18 21 21 15 15 21 21 15 15 18 18 24 24 21 21 8 8 8 15 15 15 26 26 26 8 8 12 12 26 26 11 11 11 27 27 27 28 28 28 12 12 12 29 29 29 30 30 30 7 7 8 8 16 16 20 20 16 16 19 19 9 9 33 33 1 1 17 17 2 2 17 17 3 3 20 20 4 4 19 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 16 15 15 15 15 18 18 18 18 21 21 21 21 21 21 24 24 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 19 19 19 19 20 20 20 20 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 25 25 25 25 12 15 26 12 15 26 13 31 32 13 31 32 7 17 7 17 6 11 6 11 24 33 24 33 10 34 10 34 9 34 18 35 13 27 28 13 27 28 13 27 28 6 9 6 9 6 9 14 29 30 14 29 30 14 29 30 8 31 32 8 31 32 8 31 32 19 20 19 20 1 23 1 23 2 22 2 22 10 35 10 35 4 25 4 25 3 25 3 25 5 23 5 23 5 22 5 -14.844 103.2166 -135.7293 169.6864 -72.2531 48.801 -8.7004 -129.0909 110.2506 166.2583 45.8678 -74.7906 0.2206 -179.0675 -174.4819 6.23 -178.8805 -2.8701 0.3815 176.3919 179.2991 -1.3684 -0.0639 179.2686 -179.4321 1.0445 -0.0242 -179.5476 0.0995 179.5911 -0.1427 -179.7863 32.164 -85.4383 154.3982 -85.5391 156.8586 36.6951 150.4335 32.8312 -87.3323 -26.2652 157.8201 86.8276 -89.0871 -147.1614 36.9239 -38.0486 79.4701 -159.1916 78.2735 -164.2078 -42.8695 -160.0335 -42.5148 78.8235 28.7846 148.0475 -89.2699 -88.93 30.3329 153.0155 150.3767 -90.3604 32.3222 -111.586 61.4568 67.7202 -119.2371 -6.2124 172.8458 -179.4766 -0.4183 7.5836 -173.2934 -179.0416 0.0814 0.1277 179.7377 -179.1308 0.4792 -0.5614 179.4669 -179.6328 0.3955 -0.2544 179.4068 -179.3914 0.2699 -0.5946 179.3677 179.7413 -0.2965 -0.0355 180.0022 179.9364 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 349.1714159999998 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0.07078 0.19152 0.50173 0.19609 0.51281 0.23496 0.51244 0.23306 0.51316 0.23991 0.51373 0.24067 0.51152 0.23187 0.51406 0.25117 0.51784 0.21313 0.50711 0.20240 0.51608 0.21848 0.0076 4.9612 3.8064 6.2531 -164.0773 -143.2295 -139.5456 17.1931 2.6267 4.0684 -15.1265 5.7213 9.4052 17.1931 2.6267 4.0684 -110.0550 -5.9924 8.6776 15.8625 81.3467 -7.0098 -17.5078 2.7210 -1.6982 -22.0468 -12086.2271 -1539.3078 -895.2726 603.3102 50.5344 4.4858 -17.8990 48.2283 -33.0986 -2106.4561 -1847.3341 -392.8529 -83.8880 18.2100 29.0736 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 0 349.1714159999998 AuxInfo=1/0/N:13,12,24,14,18,21,11,17,19,20,23,22,25,15,16,1,2,4,3,5,10,9,8,6,7/E:(9,10)(11,12)(16,17)(18,19)/CRV:3.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.2,24.1,25.1/rA:35FFFFFO1O1NNN2CCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;;;s8;s11;s12;s8s13;s6s9s11;s7s8;s16;s9;s1s17;s2s17;s9s10;s3s20;s4s19;s10s18;s5s22s23;s11;s12;s12;s13;s13;s14;s14;s18;s21;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.847794 0.000000 5.581450 2.772654 0.000000 2.775937 5.583324 4.840623 0.000000 4.825764 4.821724 2.791387 2.796969 0.000000 5.870288 4.113204 6.746011 7.940792 8.286291 0.000000 3.787981 3.113112 5.389214 5.808404 6.409660 3.471065 0.000000 3.130744 3.832284 5.931326 5.507314 6.563130 2.810209 2.318916 0.000000 6.674454 5.806489 8.527148 9.142381 9.887087 2.329992 3.917147 3.747078 0.000000 8.885909 7.551181 10.322757 11.337391 11.934823 4.167632 5.819285 6.012679 2.275691 0.000000 4.299085 4.859034 7.229137 6.868628 8.008965 2.461578 2.778726 1.475761 2.522513 4.777504 0.000000 4.758107 6.028500 8.207786 7.329100 8.728981 3.282657 4.260245 2.372923 3.336395 5.405371 1.559102 0.000000 4.554326 5.602561 7.510786 6.767260 7.984422 3.335662 4.644384 2.381647 4.304147 6.409812 2.433988 1.550764 0.000000 3.208656 4.442589 6.126696 5.303068 6.467008 3.460599 3.725099 1.490673 4.739532 6.988997 2.473341 2.437211 1.548494 0.000000 5.551090 4.699669 7.342587 7.916382 8.619776 1.252026 3.111792 2.477953 1.426196 3.632183 1.545056 2.553834 3.171352 3.407465 0.000000 2.908572 2.882413 4.971455 4.989777 5.748217 3.297869 1.269021 1.372652 4.247245 6.380578 2.452389 3.677359 3.720449 2.574431 3.101512 0.000000 2.425647 2.423832 3.727989 3.731853 4.234242 4.398717 2.422431 2.467200 5.704548 7.819905 3.834154 4.806665 4.452593 2.989039 4.475628 1.520028 0.000000 7.013684 6.856048 9.519564 9.636938 10.661930 3.679752 4.460075 4.417451 1.419797 2.309079 3.027628 3.659714 4.969745 5.461923 2.575542 4.916462 6.434056 0.000000 1.398794 3.684974 4.182919 2.430370 3.696712 5.578279 3.470638 3.188532 6.741538 8.923133 4.571165 5.271310 4.862449 3.338060 5.522270 2.562715 1.408863 7.308288 0.000000 3.692863 1.387716 2.428295 4.195954 3.703058 4.735179 3.111662 3.550105 6.326351 8.285128 4.840507 5.883099 5.384886 3.986038 5.113595 2.545780 1.411820 7.228069 2.406709 0.000000 7.956636 6.374177 9.142300 10.309402 10.794347 2.862147 4.923480 4.965045 1.416925 1.334467 3.868435 4.588491 5.386788 5.887409 2.511080 5.350373 6.729571 2.269875 7.885046 7.131757 0.000000 4.194818 2.400881 1.386683 3.707243 2.420849 6.073733 4.417064 4.798749 7.733396 9.682590 6.164476 7.099739 6.459708 4.995013 6.503179 3.849669 2.464076 8.625816 2.796280 1.408870 8.521644 0.000000 2.405849 4.195184 3.703383 1.388151 2.419938 6.762777 4.680493 4.537597 8.081671 10.240766 5.954456 6.597740 6.029990 4.493589 6.835114 3.863503 2.467839 8.693868 1.407125 2.807813 9.170036 2.438627 0.000000 8.368112 7.803336 10.529995 10.957914 11.857628 4.533752 5.568380 5.727288 2.236624 1.419083 4.363840 4.926348 6.183807 6.759897 3.637702 6.147832 7.655504 1.385448 8.604769 8.330874 2.193318 9.735604 9.973500 0.000000 3.693520 3.690955 2.418253 2.422437 1.385319 6.969953 5.061715 5.198324 8.513129 10.578439 6.634519 7.407335 6.739442 5.206310 7.252398 4.363657 2.848925 9.278159 2.427934 2.436039 9.448283 1.409076 1.408352 10.480186 0.000000 4.332790 5.293814 7.632561 7.004740 8.298718 3.282222 2.627863 2.117771 2.661848 4.737447 1.102241 2.238269 3.386442 3.300877 2.181821 2.676870 4.124135 2.690739 4.756562 5.212763 4.062547 6.524138 6.161546 4.060942 6.924863 0.000000 4.490878 6.646365 8.657333 7.142259 8.860899 4.306169 4.615828 2.822198 4.108168 6.104027 2.183828 1.104895 2.199727 2.833525 3.468414 4.034487 5.078245 4.108852 5.278574 6.308214 5.432759 7.449452 6.590926 5.404014 7.570140 2.425843 0.000000 5.855327 6.772079 9.086462 8.428491 9.763092 3.433658 5.005042 3.330638 3.071063 4.845453 2.230419 1.102536 2.227573 3.417962 2.678602 4.580782 5.792943 3.298161 6.346057 6.785160 4.158856 8.044285 7.675125 4.392451 8.435316 2.798353 1.788605 0.000000 5.375848 5.498902 7.516764 7.428179 8.313201 2.822697 4.941597 2.872013 4.128290 6.087856 2.830419 2.190905 1.103050 2.185299 3.001640 4.095578 4.827391 5.027361 5.453770 5.521645 4.977799 6.619623 6.567210 6.101040 7.082619 3.900193 3.096869 2.477463 0.000000 4.906654 6.505444 8.180257 6.978975 8.382547 4.395071 5.625952 3.319613 5.268520 7.292847 3.411472 2.220725 1.102085 2.210373 4.229145 4.635371 5.193910 5.811693 5.365275 6.159303 6.334537 7.104140 6.423794 7.005126 7.220771 4.250143 2.480946 2.730341 1.790521 0.000000 3.599802 3.918850 5.407851 5.182144 5.922137 3.533487 4.044475 2.145283 5.260519 7.451158 3.273415 3.372418 2.216753 1.103267 3.849552 2.848465 2.858171 6.176488 3.326787 3.512801 6.246562 4.403432 4.261562 7.406272 4.723699 4.167377 3.899429 4.235718 2.403915 2.785665 0.000000 2.524324 5.029353 6.346767 4.625808 6.198867 4.523849 4.184481 2.139496 5.590135 7.854202 3.144399 2.944081 2.206586 1.105946 4.333825 3.006021 3.133193 6.129243 2.988928 4.288299 6.824736 5.103982 4.064579 7.478786 5.010752 3.730809 2.927710 3.993393 3.074584 2.430732 1.799238 0.000000 6.437167 7.008897 9.546757 9.139469 10.414767 4.160236 4.321868 4.173639 2.208730 3.372632 2.794502 3.326158 4.785385 5.209692 2.929359 4.713145 6.214143 1.085102 6.911339 7.176245 3.310226 8.536712 8.311967 2.252429 9.037030 2.170615 3.495580 3.122343 5.079115 5.541487 6.061400 5.704668 0.000000 8.233884 6.061403 8.795714 10.412764 10.644588 2.645014 5.168423 5.185173 2.189830 2.168385 4.312764 5.035451 5.548535 5.996316 2.795005 5.512547 6.756004 3.303930 7.998228 6.965726 1.086072 8.310685 9.205464 3.256112 9.339510 4.701264 5.993252 4.661568 4.957233 6.511977 6.166227 7.017202 4.299131 0.000000 9.118149 8.787436 11.492485 11.750563 12.753327 5.614449 6.404089 6.639435 3.302012 2.185938 5.252899 5.727564 7.074892 7.679506 4.677329 7.041473 8.556364 2.229224 9.442511 9.278397 3.220919 10.674924 10.818719 1.087271 11.377419 4.815312 6.064957 5.153233 7.058737 7.832383 8.386455 8.326905 2.773081 4.246458 0.000000 0.4770245 0.1077316 0.0970187 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= 255 255 255 255 255 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 76800 LenC2= 11900 LenP2D= 37846. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 1.62D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 254 255 255 255 255 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1389.54250572861 -1389.07533774473 0.467167983885 -1389.56122416625 -0.485886421517 -1389.81713889868 -0.255914732430 -1389.85034853931 -0.033209640629 -1389.87128862147 -0.020940082161 -1389.87241722986 -0.001128608397 -1389.87266802441 -0.000250794544 -1389.87272572950 -0.000057705096 -1389.87274318168 -0.000017452172 -1389.87282166695 -0.000078485273 -1389.87281882691 0.000002840042 -1389.87282278567 -0.000003958758 -1389.87282273680 0.000000048868 -1389.87282281783 -0.000000081029 -1389.87282282245 -0.000000004621 -1389.87282282274 -0.000000000293 -1389.87282282278 -0.000000000038 -1389.87282282279 -0.000000000010 -1389.87282282 19 1.385025516738e+03 -7.738605923060e+03 2.726981636290e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441085. IVT= 240560 IEndB= 240560 NGot= 939524096 MDV= 270034132 LenX= 270034132 LenY= 269960791 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.97671424e-03 1.95187596e+00 1.49754471e+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 9 9 9 9 9 8 8 7 7 7 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 0.016176367 0.052689541 -0.015268271 0.035078645 -0.042518453 0.008003065 -0.016627115 -0.046339648 0.014379746 -0.034473869 0.038015275 -0.006380060 -0.051288455 -0.008824865 0.007698531 -0.033407255 -0.054524457 0.029179070 0.023164052 -0.012185448 -0.069531799 0.000700511 0.005123032 0.007638470 0.012546703 0.003300979 -0.005593838 0.004118593 -0.007164943 0.000108564 -0.006585989 -0.002285045 -0.014197593 0.006975056 0.012358707 -0.000017644 0.001022445 -0.000745016 0.012154414 -0.010798649 -0.005794960 -0.002923925 0.033857915 0.044679744 -0.030425882 -0.003459841 0.014784482 0.063701816 -0.005749301 -0.000337324 0.002503912 -0.002419381 -0.009701828 0.003880728 -0.012778788 -0.045533196 0.012983724 -0.029613284 0.036708375 -0.006665488 -0.007387511 0.016449501 -0.001281217 0.015204471 0.036417230 -0.011995442 0.028699528 -0.029800816 0.004354131 -0.005012474 -0.007095782 0.004181333 0.044187150 0.007970163 -0.006599949 -0.002138107 -0.006133942 0.010460567 -0.001439742 -0.001846614 -0.001069205 -0.000429826 -0.000680045 -0.001228613 -0.001095733 -0.000323735 -0.002194469 -0.000049649 -0.000471075 -0.000802397 0.000801783 0.003632291 -0.001181304 0.002112276 -0.001831987 -0.000118645 -0.004583360 0.009271991 -0.001244837 0.000126970 -0.001517451 0.000382595 0.004565861 0.004255318 -0.002890089 0.069531799 0.020808448 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1389.90057902517 -1389.90075006242 -0.000171037253 -1389.90074468124 0.000005381181 -1389.90075144994 -0.000006768703 -1389.90084426042 -0.000092810476 -1389.90084404072 0.000000219698 -1389.90084456677 -0.000000526049 -1389.90084468759 -0.000000120818 -1389.90084477426 -0.000000086667 -1389.90084477611 -0.000000001853 -1389.90084477618 -0.000000000070 -1389.90084477625 -0.000000000070 -1389.90084478 12 1.383873674307e+03 -7.710077891283e+03 2.713482219410e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441085. IVT= 240560 IEndB= 240560 NGot= 939524096 MDV= 270034132 LenX= 270034132 LenY= 269960791 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 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 -24.330857 -24.328993 -24.328767 -24.325903 -24.319215 -18.790320 -18.766226 -14.091840 -14.068457 -14.012634 -10.056244 -10.052841 -10.052005 -10.051846 -10.051140 -10.050391 -10.039067 -9.989355 -9.986805 -9.974354 -9.967728 -9.960293 -9.945544 -9.942204 -9.935236 -1.172121 -1.165001 -1.159541 -1.153264 -1.148806 -1.009001 -0.982147 -0.953031 -0.901103 -0.863478 -0.836826 -0.773457 -0.751282 -0.745598 -0.724987 -0.707046 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2.910786 2.962660 2.889654 3.146691 2.970047 2.885853 3.046585 2.887600 3.005444 3.031493 3.128129 3.006352 2.956731 3.015078 2.921569 3.166095 2.931367 3.132690 3.125735 3.103579 3.003495 3.019869 2.961050 2.951816 2.912257 3.013128 2.883123 3.047244 2.963334 3.049346 3.052777 3.402462 3.608491 3.351381 3.676907 4.011018 5.221528 5.254715 6.274057 6.396638 6.410107 6.459623 6.495662 57.403561 57.401431 57.405201 57.405114 57.398937 57.405887 57.407323 57.401445 57.395881 57.393454 57.405779 57.394839 57.390376 57.377513 57.387402 80.073463 80.070535 80.072383 105.842049 105.842407 135.439044 135.437064 135.434919 135.431605 135.428661 1.383873674307D+03 PT7981.600S 2017-10-17T18:33:08.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 F F F F F O O N N N 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 -0.121202 -0.110678 -0.124628 -0.126639 -0.121932 -0.156241 -0.191881 -0.191708 -0.227033 -0.079862 -0.161206 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1S|2S 1.13100 0.86128 1.02900 0.91756 1.38801 1.12671 1.39804 0.46602 0.34351 0.49528 1.13101 0.86126 1.03213 0.91427 1.30334 1.20992 1.39723 0.42064 0.37075 0.48728 1.13101 0.86126 1.03149 0.91757 1.38559 1.12250 1.40162 0.45655 0.34114 0.49170 1.13101 0.86127 1.03121 0.91753 1.29497 1.21164 1.40339 0.41577 0.38258 0.49252 1.13101 0.86126 1.03160 0.91816 1.08113 1.42790 1.40047 0.32074 0.47615 0.49139 1.13254 0.85910 0.97788 0.86622 1.23870 1.11677 1.01415 0.39811 0.27967 0.31531 1.13255 0.85912 0.97623 0.87360 1.23869 1.06521 1.06168 0.37893 0.36865 0.27265 1.15923 0.83097 0.82445 0.69872 0.94781 1.13276 0.99284 0.11988 0.34034 0.11247 1.15928 0.83091 0.83997 0.70980 1.00809 1.00871 1.06222 0.12882 0.14549 0.30896 1.15990 0.83024 0.89776 0.77553 1.04737 0.97503 0.86129 0.21228 0.13518 0.18444 1.17433 0.81402 0.73121 0.62991 0.76968 0.88232 0.95644 -0.00730 0.08722 0.14244 1.17429 0.81417 0.72362 0.66185 0.92499 0.89618 0.83920 0.20842 0.17144 0.05853 1.17427 0.81424 0.72370 0.64687 0.83453 0.93726 0.89555 0.07748 0.22731 0.14166 1.17433 0.81424 0.73531 0.63501 0.91832 0.94564 0.76619 0.10580 0.19461 0.05447 1.17460 0.81398 0.79924 0.26482 0.82354 0.88264 0.75272 0.03782 0.04616 0.11163 1.17443 0.81405 0.78320 0.25300 0.88122 0.79505 0.84230 0.07379 0.15246 0.06461 1.17424 0.81389 0.74357 0.47816 0.91335 0.89436 0.83348 -0.01742 -0.16798 0.28134 1.17435 0.81431 0.76394 0.42557 0.88715 0.88917 0.82955 0.03728 0.13550 0.17769 1.17438 0.81391 0.76645 0.34724 0.91330 0.72984 0.88051 -0.02348 0.02428 0.19367 1.17439 0.81390 0.76740 0.34919 0.84733 0.80352 0.86955 0.04727 0.02648 0.18206 1.17442 0.81424 0.78360 0.42436 0.81995 0.88258 0.86282 0.11556 0.11018 0.16999 1.17433 0.81404 0.76528 0.31903 0.91460 0.73026 0.89867 0.09442 0.02682 0.21014 1.17432 0.81404 0.76341 0.31985 0.85301 0.79026 0.90198 0.07434 0.04455 0.20564 1.17441 0.81422 0.76512 0.51202 0.92143 0.82709 0.84427 0.15452 0.09715 0.20754 1.17435 0.81405 0.76735 0.32388 0.70561 0.94217 0.88905 0.01395 0.03963 0.20623 0.51248 0.19081 0.51241 0.24143 0.51210 0.23629 0.51206 0.23087 0.51248 0.24469 0.51342 0.23453 0.51361 0.23784 0.51108 0.23044 0.50604 0.20139 0.51202 0.22661 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 F F F F F O O N N N 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 -0.156423 -0.127838 -0.140432 -0.141889 -0.139806 -0.198467 -0.227306 -0.159492 -0.202260 -0.079024 -0.180273 -0.472689 -0.472878 -0.343930 0.292847 0.165889 0.053008 -0.134493 0.179902 0.118913 -0.157714 0.052421 0.058580 -0.317771 0.123729 0.296713 0.246161 0.251609 0.257073 0.242830 0.252046 0.248542 0.258479 0.292574 0.261367 0.00000 1.83413101e-01 2.28008829e+00 1.33988480e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4662 5.7954 3.4056 6.7381 -165.0860 -145.7652 -137.5148 17.4604 0.8704 1.2614 -15.6306 3.6901 11.9405 17.4604 0.8704 1.2614 -82.8986 12.1756 -0.4163 17.4397 84.1575 -8.3893 -16.9857 14.1733 2.7284 -16.4435 -11923.9315 -1708.2302 -895.2596 477.0107 -71.1813 -61.8869 -157.0057 -19.5937 -151.3451 -2154.9532 -1775.5744 -411.2237 -160.9821 3.3231 19.4315 0 -1389.9008448 9.615E-9 6.222E-5 -11.6209898,2.7434997,8.8774901,12.9813859,0.6471451,0.9378017 C01 [X(C15H10F5N3O2)] 0.1834131 2.2800883 1.3398848 @ -0.000036854 -0.000102252 -0.000000944 -0.000024931 0.000037718 -0.000010599 0.000024223 0.000053025 0.000000014 0.000057011 -0.000054373 -0.000001934 0.000113097 0.000010100 -0.000011035 -0.000026944 -0.000058065 0.000070794 0.000029329 0.000031452 -0.000040360 0.000101585 0.000038079 -0.000042889 0.000031352 0.000054592 0.000152100 0.000017753 0.000095277 0.000229754 -0.000072404 0.000039454 0.000030421 0.000025324 -0.000015908 0.000053272 0.000012885 0.000105734 -0.000016937 -0.000041901 -0.000051122 0.000060592 0.000126147 0.000019134 -0.000073461 -0.000130734 -0.000089792 -0.000029659 0.000010060 -0.000032222 0.000015883 -0.000007019 0.000012692 -0.000047990 0.000113877 0.000138212 -0.000005279 0.000008025 -0.000065524 0.000013980 -0.000047564 -0.000171099 -0.000197590 0.000019514 -0.000083600 0.000008012 -0.000103290 0.000029171 -0.000011679 -0.000053910 0.000006387 -0.000112948 -0.000145502 0.000028960 0.000026448 0.000036375 0.000009066 -0.000010854 -0.000001782 0.000004543 -0.000023464 -0.000000201 0.000013726 -0.000007553 -0.000015648 -0.000030212 0.000017598 0.000013808 -0.000012977 -0.000006045 0.000015768 0.000009905 -0.000017428 -0.000007580 0.000020855 -0.000019665 -0.000024946 0.000010801 0.000003625 -0.000018406 -0.000001605 0.000007735 0.000003481 -0.000000131 -0.000001915 349.1714159999998 AuxInfo=1/0/N:13,12,24,14,18,21,11,17,19,20,23,22,25,15,16,1,2,4,3,5,10,9,8,6,7/E:(9,10)(11,12)(16,17)(18,19)/CRV:3.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.2,24.1,25.1/rA:35FFFFFO1O1NNN2CCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;;;s8;s11;s12;s8s13;s6s9s11;s7s8;s16;s9;s1s17;s2s17;s9s10;s3s20;s4s19;s10s18;s5s22s23;s11;s12;s12;s13;s13;s14;s14;s18;s21;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000191020 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H10F5N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 349.1714159999998 0 1 AuxInfo=1/0/N:13,12,24,14,18,21,11,17,19,20,23,22,25,15,16,1,2,4,3,5,10,9,8,6,7/E:(9,10)(11,12)(16,17)(18,19)/CRV:3.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.2,24.1,25.1/rA:35FFFFFO1O1NNN2CCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;;;s8;s11;s12;s8s13;s6s9s11;s7s8;s16;s9;s1s17;s2s17;s9s10;s3s20;s4s19;s10s18;s5s22s23;s11;s12;s12;s13;s13;s14;s14;s18;s21;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19147.inp" -scrdir="/scratch/" chk=000191020-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 000191020 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 19 19 19 19 19 16 16 14 14 14 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 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 0 0 2 2 2 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 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| 0.000303 0.000089 0.114798 0.028984 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.056858e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2222.8211416955 270 640 270 91 91 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 349.1714159999998 AuxInfo=1/0/N:13,12,24,14,18,21,11,17,19,20,23,22,25,15,16,1,2,4,3,5,10,9,8,6,7/E:(9,10)(11,12)(16,17)(18,19)/CRV:3.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.2,24.1,25.1/rA:35FFFFFO1O1NNN2CCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;;;s8;s11;s12;s8s13;s6s9s11;s7s8;s16;s9;s1s17;s2s17;s9s10;s3s20;s4s19;s10s18;s5s22s23;s11;s12;s12;s13;s13;s14;s14;s18;s21;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.847793 0.000000 5.581450 2.772654 0.000000 2.775937 5.583324 4.840623 0.000000 4.825764 4.821724 2.791388 2.796970 0.000000 5.870287 4.113203 6.746010 7.940791 8.286291 0.000000 3.787980 3.113111 5.389214 5.808404 6.409660 3.471064 0.000000 3.130743 3.832284 5.931326 5.507313 6.563130 2.810209 2.318915 0.000000 6.674454 5.806489 8.527148 9.142381 9.887087 2.329992 3.917146 3.747079 0.000000 8.885908 7.551181 10.322756 11.337391 11.934823 4.167632 5.819285 6.012679 2.275691 0.000000 4.299084 4.859034 7.229136 6.868627 8.008965 2.461578 2.778726 1.475761 2.522514 4.777504 0.000000 4.758107 6.028500 8.207786 7.329099 8.728981 3.282657 4.260245 2.372924 3.336396 5.405371 1.559102 0.000000 4.554326 5.602560 7.510785 6.767260 7.984422 3.335662 4.644384 2.381648 4.304147 6.409812 2.433988 1.550764 0.000000 3.208656 4.442589 6.126696 5.303067 6.467009 3.460599 3.725099 1.490674 4.739533 6.988997 2.473341 2.437211 1.548494 0.000000 5.551090 4.699668 7.342587 7.916382 8.619777 1.252026 3.111792 2.477954 1.426196 3.632182 1.545056 2.553834 3.171352 3.407465 0.000000 2.908572 2.882412 4.971455 4.989777 5.748217 3.297868 1.269020 1.372651 4.247245 6.380578 2.452389 3.677360 3.720449 2.574431 3.101512 0.000000 2.425646 2.423832 3.727989 3.731852 4.234242 4.398717 2.422431 2.467199 5.704548 7.819905 3.834154 4.806666 4.452593 2.989039 4.475628 1.520028 0.000000 7.013684 6.856048 9.519564 9.636938 10.661931 3.679752 4.460075 4.417452 1.419797 2.309079 3.027629 3.659715 4.969745 5.461923 2.575542 4.916462 6.434057 0.000000 1.398794 3.684973 4.182918 2.430370 3.696712 5.578279 3.470637 3.188532 6.741537 8.923133 4.571165 5.271311 4.862449 3.338060 5.522270 2.562715 1.408862 7.308289 0.000000 3.692862 1.387715 2.428295 4.195955 3.703058 4.735179 3.111661 3.550105 6.326351 8.285127 4.840506 5.883100 5.384886 3.986038 5.113595 2.545780 1.411820 7.228068 2.406708 0.000000 7.956635 6.374177 9.142300 10.309402 10.794347 2.862147 4.923481 4.965045 1.416925 1.334467 3.868436 4.588491 5.386788 5.887409 2.511080 5.350373 6.729571 2.269875 7.885046 7.131757 0.000000 4.194818 2.400881 1.386683 3.707243 2.420849 6.073733 4.417064 4.798748 7.733396 9.682589 6.164476 7.099740 6.459708 4.995013 6.503179 3.849669 2.464076 8.625817 2.796280 1.408871 8.521644 0.000000 2.405849 4.195184 3.703383 1.388151 2.419939 6.762777 4.680493 4.537597 8.081671 10.240765 5.954456 6.597740 6.029990 4.493589 6.835115 3.863504 2.467839 8.693868 1.407125 2.807813 9.170036 2.438627 0.000000 8.368112 7.803336 10.529994 10.957914 11.857628 4.533752 5.568380 5.727288 2.236624 1.419084 4.363841 4.926348 6.183808 6.759898 3.637702 6.147832 7.655505 1.385448 8.604769 8.330873 2.193319 9.735605 9.973500 0.000000 3.693521 3.690955 2.418254 2.422437 1.385319 6.969953 5.061715 5.198324 8.513130 10.578439 6.634519 7.407336 6.739442 5.206311 7.252398 4.363657 2.848925 9.278160 2.427934 2.436040 9.448284 1.409076 1.408352 10.480187 0.000000 4.332790 5.293814 7.632561 7.004740 8.298719 3.282223 2.627863 2.117772 2.661848 4.737447 1.102241 2.238269 3.386442 3.300877 2.181821 2.676871 4.124135 2.690740 4.756562 5.212763 4.062548 6.524138 6.161546 4.060942 6.924864 0.000000 4.490878 6.646364 8.657333 7.142258 8.860899 4.306169 4.615827 2.822198 4.108168 6.104027 2.183828 1.104895 2.199727 2.833524 3.468414 4.034487 5.078245 4.108852 5.278574 6.308214 5.432759 7.449451 6.590926 5.404013 7.570140 2.425842 0.000000 5.855328 6.772079 9.086462 8.428491 9.763092 3.433658 5.005041 3.330638 3.071064 4.845453 2.230420 1.102537 2.227574 3.417963 2.678602 4.580783 5.792944 3.298161 6.346057 6.785161 4.158856 8.044286 7.675125 4.392451 8.435317 2.798353 1.788605 0.000000 5.375848 5.498901 7.516763 7.428178 8.313201 2.822698 4.941596 2.872013 4.128290 6.087856 2.830419 2.190905 1.103050 2.185299 3.001640 4.095578 4.827391 5.027362 5.453770 5.521645 4.977800 6.619622 6.567210 6.101041 7.082618 3.900193 3.096869 2.477463 0.000000 4.906654 6.505444 8.180257 6.978975 8.382548 4.395071 5.625952 3.319614 5.268521 7.292847 3.411472 2.220725 1.102085 2.210373 4.229145 4.635371 5.193910 5.811694 5.365275 6.159303 6.334537 7.104140 6.423795 7.005126 7.220771 4.250143 2.480946 2.730342 1.790521 0.000000 3.599801 3.918849 5.407851 5.182143 5.922137 3.533487 4.044474 2.145282 5.260519 7.451157 3.273414 3.372418 2.216753 1.103267 3.849552 2.848465 2.858171 6.176488 3.326787 3.512801 6.246562 4.403431 4.261562 7.406272 4.723699 4.167377 3.899429 4.235718 2.403915 2.785666 0.000000 2.524324 5.029352 6.346767 4.625807 6.198867 4.523849 4.184480 2.139496 5.590135 7.854202 3.144399 2.944082 2.206586 1.105946 4.333825 3.006021 3.133192 6.129244 2.988927 4.288299 6.824736 5.103982 4.064578 7.478786 5.010752 3.730809 2.927710 3.993394 3.074584 2.430733 1.799238 0.000000 6.437166 7.008897 9.546757 9.139469 10.414768 4.160237 4.321868 4.173640 2.208731 3.372632 2.794503 3.326158 4.785386 5.209692 2.929360 4.713145 6.214144 1.085103 6.911339 7.176245 3.310227 8.536713 8.311968 2.252429 9.037031 2.170615 3.495580 3.122343 5.079116 5.541487 6.061401 5.704668 0.000000 8.233883 6.061403 8.795713 10.412764 10.644588 2.645014 5.168424 5.185174 2.189830 2.168385 4.312764 5.035452 5.548536 5.996317 2.795005 5.512547 6.756005 3.303931 7.998228 6.965726 1.086071 8.310685 9.205464 3.256112 9.339510 4.701264 5.993252 4.661568 4.957233 6.511978 6.166228 7.017203 4.299132 0.000000 9.118148 8.787436 11.492485 11.750563 12.753328 5.614450 6.404089 6.639435 3.302012 2.185938 5.252899 5.727563 7.074892 7.679506 4.677329 7.041472 8.556364 2.229224 9.442510 9.278396 3.220919 10.674924 10.818719 1.087271 11.377419 4.815311 6.064956 5.153232 7.058737 7.832383 8.386455 8.326904 2.773081 4.246458 0.000000 C15H10F5N3O2 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 0 349.1714159999998 AuxInfo=1/0/N:13,12,24,14,18,21,11,17,19,20,23,22,25,15,16,1,2,4,3,5,10,9,8,6,7/E:(9,10)(11,12)(16,17)(18,19)/CRV:3.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.2,24.1,25.1/rA:35FFFFFO1O1NNN2CCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;;;s8;s11;s12;s8s13;s6s9s11;s7s8;s16;s9;s1s17;s2s17;s9s10;s3s20;s4s19;s10s18;s5s22s23;s11;s12;s12;s13;s13;s14;s14;s18;s21;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4770245 0.1077316 0.0970187 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= 14535 NPrTT= 76800 LenC2= 11900 LenP2D= 37846. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 1.62D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 255 255 255 255 255 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1389.55832662668 -1388.80350078058 0.754825846101 -1389.41763722538 -0.614136444799 -1389.77225341676 -0.354616191377 -1389.87471370121 -0.102460284457 -1389.89287664777 -0.018162946560 -1389.89915121280 -0.006274565028 -1389.90033705694 -0.001185844139 -1389.90062505928 -0.000288002343 -1389.90067737694 -0.000052317654 -1389.90068197556 -0.000004598618 -1389.90087073458 -0.000188759022 -1389.90087048647 0.000000248112 -1389.90087100259 -0.000000516126 -1389.90087108358 -0.000000080991 -1389.90087115812 -0.000000074536 -1389.90087116139 -0.000000003271 -1389.90087116170 -0.000000000311 -1389.90087116175 -0.000000000053 -1389.90087116172 0.000000000038 -1389.90087116 20 1.383873596054e+03 -7.710077637578e+03 2.713482028667e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679441525. IVT= 241000 IEndB= 241000 NGot= 939524096 MDV= 270033692 LenX= 270033692 LenY= 269960351 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523472 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679211224. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.63D-14 1.00D-09 XBig12= 4.41D+02 8.67D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.63D-14 1.00D-09 XBig12= 1.87D+02 2.95D+00. 105 vectors produced by pass 2 Test12= 1.63D-14 1.00D-09 XBig12= 1.02D+00 1.05D-01. 105 vectors produced by pass 3 Test12= 1.63D-14 1.00D-09 XBig12= 1.31D-03 5.31D-03. 93 vectors produced by pass 4 Test12= 1.63D-14 1.00D-09 XBig12= 5.06D-07 6.01D-05. 23 vectors produced by pass 5 Test12= 1.63D-14 1.00D-09 XBig12= 8.09D-11 1.04D-06. 3 vectors produced by pass 6 Test12= 1.63D-14 1.00D-09 XBig12= 3.45D-14 1.64D-08. 2 vectors produced by pass 7 Test12= 1.63D-14 1.00D-09 XBig12= 1.19D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 541 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.955 -6.169 173.280 -19.636 -10.184 129.701 432.837 -23.096 366.618 -58.391 -42.767 255.776 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3755.100S 2017-10-17T18:48:57.000+02:00 -24.33085 -24.32899 -24.32877 -24.32591 -24.31922 -18.79034 -18.76622 -14.09184 -14.06846 -14.01263 -10.05625 -10.05285 -10.05201 -10.05185 -10.05115 -10.05040 -10.03907 -9.98936 -9.98681 -9.97435 -9.96773 -9.96029 -9.94554 -9.94220 -9.93523 -1.17212 -1.16500 -1.15954 -1.15327 -1.14881 -1.00901 -0.98214 -0.95303 -0.90111 -0.86349 -0.83683 -0.77346 -0.75128 -0.74560 -0.72499 -0.70705 -0.65545 -0.64149 -0.62677 -0.61350 -0.57912 -0.57248 -0.55697 -0.55442 -0.54149 -0.53346 -0.52274 -0.51213 -0.50751 -0.50402 -0.48553 -0.47998 -0.47786 -0.45618 -0.44586 -0.43879 -0.43524 -0.43421 -0.42870 -0.41968 -0.41381 -0.40863 -0.40733 -0.40270 -0.39255 -0.38909 -0.38877 -0.38648 -0.38008 -0.37252 -0.36954 -0.36632 -0.35912 -0.35339 -0.34941 -0.34030 -0.33382 -0.33308 -0.27540 -0.27505 -0.26233 -0.25625 -0.24242 -0.23642 -0.23442 -0.23109 -0.10771 -0.10265 -0.08737 -0.07924 -0.05703 -0.01960 -0.00661 -0.00493 0.02004 0.04583 0.04757 0.05607 0.06110 0.06965 0.07425 0.07970 0.09128 0.09209 0.10287 0.10443 0.11056 0.11719 0.12657 0.13570 0.14246 0.14679 0.16466 0.16604 0.17748 0.18590 0.18992 0.19552 0.19949 0.20924 0.21355 0.21768 0.22206 0.22813 0.23684 0.23976 0.24398 0.24696 0.25005 0.26171 0.27319 0.28962 0.29340 0.29720 0.30076 0.30529 0.31291 0.31552 0.32352 0.32525 0.32762 0.34029 0.34345 0.34543 0.34951 0.35442 0.35915 0.35994 0.36182 0.37117 0.37844 0.38547 0.39998 0.40685 0.41336 0.41774 0.43321 0.44106 0.44577 0.45392 0.45723 0.46923 0.48115 0.48518 0.49518 0.50717 0.51062 0.51543 0.53088 0.53850 0.55223 0.56053 0.57145 0.59549 0.60845 0.61500 0.62883 0.65624 0.66095 0.66850 0.69594 0.71688 0.72883 0.75146 0.76714 0.78362 0.79323 0.80300 0.81123 0.82109 0.82524 0.84162 0.85608 0.86267 0.87144 0.87657 0.88523 0.90505 0.91114 0.91773 0.92633 0.94116 0.94940 0.96528 0.97671 0.97911 0.99296 0.99416 1.01555 1.01771 1.03102 1.03507 1.05683 1.06522 1.08046 1.09052 1.09982 1.10654 1.11389 1.13430 1.14423 1.16048 1.16932 1.17736 1.20702 1.20902 1.25698 1.27332 1.33138 1.35091 1.42818 1.46448 1.52489 1.69809 1.74057 1.81858 1.86998 1.90857 1.94632 1.98719 22.17950 22.36261 22.39208 22.43730 22.45193 22.45399 22.48859 22.51044 22.55731 22.57876 22.58628 22.58952 22.62494 22.63259 22.70279 31.43860 31.49388 31.49815 41.52720 41.54919 52.90405 52.92795 52.94736 52.96371 52.98145 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 F F F F F O O N N N 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 -0.156434 -0.127840 -0.140440 -0.141889 -0.139793 -0.198481 -0.227364 -0.159565 -0.202243 -0.079001 -0.180297 -0.472702 -0.472753 -0.343894 0.292960 0.166008 0.052842 -0.134487 0.179931 0.118876 -0.157794 0.052496 0.058608 -0.317786 0.123717 0.296706 0.246163 0.251606 0.257040 0.242819 0.252048 0.248518 0.258472 0.292578 0.261372 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 F F F F F O O N N N C C C C C C C C C C C C C C C -0.156434 -0.127840 -0.140440 -0.141889 -0.139793 -0.198481 -0.227364 -0.159565 -0.202243 -0.079001 0.116409 0.025067 0.027106 0.156672 0.292960 0.166008 0.052842 0.123986 0.179931 0.118876 0.134785 0.052496 0.058608 -0.056414 0.123717 0.00000 2.46488140e-01 2.55160854e+00 6.74776835e-01 2.58955170e+02 -6.16944285e+00 1.73279874e+02 -1.96364779e+01 -1.01839643e+01 1.29700557e+02 -7.8574 -2.6897 -0.0011 -0.0010 -0.0010 3.9885 19.0794 21.2321 28.8443 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.7097 21.1502 28.7990 43.7606 53.4802 71.1209 101.2755 119.6920 129.0578 134.0017 150.2994 160.4428 165.7075 178.3708 206.3572 240.2101 255.8496 258.8914 271.4825 284.5436 290.6445 324.8656 347.5783 363.7404 372.4309 405.6341 423.2755 474.1000 498.7411 533.1848 544.4073 570.1274 599.4860 604.2151 634.1555 640.1441 670.6268 694.8601 701.4486 714.1106 742.4707 776.2855 776.7254 818.5621 843.7511 863.5040 867.3873 869.0038 881.1134 914.2083 921.6641 927.7850 953.3000 985.7155 1006.2338 1046.2908 1061.4354 1068.2860 1071.4753 1096.5454 1107.7327 1153.1130 1166.7615 1184.4980 1205.6228 1223.4135 1228.4443 1239.6495 1251.0332 1266.4332 1306.7412 1329.5947 1331.7458 1335.0404 1364.3368 1364.5791 1374.6302 1391.3756 1441.9205 1442.5325 1463.3673 1469.5742 1472.5481 1487.4094 1492.6122 1579.3914 1600.7990 1620.9283 1635.6854 2998.8945 3019.3740 3033.4465 3058.6674 3068.6018 3088.7588 3106.2968 3234.6809 3259.2896 3269.0423 7.5288 9.5477 6.9364 5.6537 8.5534 4.8587 4.7403 14.2570 5.9309 6.8022 6.7758 5.9122 12.9272 4.5236 12.5517 3.4908 18.7742 8.0505 4.2918 11.9149 8.0876 12.5675 7.2049 7.8714 12.0327 9.7120 15.9417 14.6936 6.1531 6.5809 16.9592 2.4385 3.0598 9.8689 12.1647 3.4473 9.5637 5.4245 5.8354 1.2776 5.8116 8.7646 8.4506 1.4472 4.8378 1.4570 5.8377 2.2246 2.1688 2.2953 7.3793 3.5350 4.4554 2.3134 2.3670 3.5474 3.8439 4.8071 3.1331 1.8111 1.6381 1.5056 1.7009 2.3195 1.7970 3.6096 4.1703 1.6058 1.6310 1.9115 1.3157 1.6780 1.5683 1.4697 11.5793 5.7756 2.5606 7.6315 11.1472 3.9687 11.8669 1.0876 1.0992 1.1147 4.2628 11.5595 11.9980 12.0201 10.2744 1.0606 1.0628 1.0627 1.0856 1.1028 1.1026 1.1064 1.0923 1.0981 1.1091 0.0016 0.0025 0.0034 0.0064 0.0144 0.0145 0.0286 0.1203 0.0582 0.0720 0.0902 0.0897 0.2091 0.0848 0.3149 0.1187 0.7241 0.3179 0.1864 0.5684 0.4025 0.7815 0.5128 0.6136 0.9833 0.9415 1.6828 1.9459 0.9018 1.1023 2.9614 0.4670 0.6479 2.1228 2.8823 0.8323 2.5342 1.5431 1.6917 0.3839 1.8876 3.1119 3.0038 0.5713 2.0292 0.6401 2.5877 0.9898 0.9920 1.1302 3.6932 1.7928 2.3856 1.3243 1.4121 2.2881 2.5516 3.2323 2.1193 1.2830 1.1843 1.1795 1.3643 1.9174 1.5390 3.1831 3.7079 1.4539 1.5040 1.8063 1.3237 1.7477 1.6388 1.5433 12.6991 6.3365 2.8508 8.7046 13.6552 4.8657 14.9724 1.3839 1.4043 1.4531 5.5955 16.9890 18.1148 18.6075 16.1959 5.6201 5.7084 5.7614 5.9837 6.1185 6.1979 6.2901 6.7338 6.8729 6.9832 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