Gaussian 09 GINC-KIMIK2063 CBGUSER 000290136 EM64L-G09RevD.01 12-Apr-2018 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 430.8135609999998 0 1 AuxInfo=1/0/N:13,14,15,16,11,10,6,7,12,17,8,9,3,1,2,5,4/E:(1,2)(3,4)(7,8)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,16.1,17.4/rA:31BrBrBrP4O1CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s6;s2s7s8;s4;s10;s11;s12;s12;s13;s14;s3s15s16;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22442.inp" -scrdir="/scratch/" chk=000290136.chk nprocshared=4 mem=3GB #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 000290136 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 79 79 79 31 16 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 78.9183361 78.9183361 78.9183361 30.9737634 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 1 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 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 1 2 3 4 4 4 4 6 6 6 7 7 7 8 8 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 8 9 17 5 6 7 10 8 18 19 9 20 21 9 22 23 11 24 25 12 26 27 13 14 15 28 16 29 17 30 17 31 2.0083 2.0007 1.9118 1.4918 1.8933 1.8968 1.8751 1.5077 1.1032 1.1138 1.5111 1.1097 1.1056 1.5395 1.1181 1.1176 1.5257 1.1105 1.1075 1.5086 1.1171 1.1114 1.4036 1.4036 1.3974 1.0902 1.3976 1.0888 1.3966 1.091 1.3965 1.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 7 4 4 4 8 8 18 4 4 4 9 9 20 1 1 1 6 6 9 2 2 2 7 7 8 4 4 4 11 11 24 10 10 10 12 12 26 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 3 3 15 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 7 10 7 10 10 8 18 19 18 19 19 9 20 21 20 21 21 6 9 22 9 22 22 7 8 23 8 23 23 11 24 25 24 25 25 12 26 27 26 27 27 13 14 14 15 28 28 16 29 29 17 30 30 17 31 31 15 16 16 116.9722 116.8923 115.0234 95.3498 104.9147 105.2106 105.4387 112.2658 108.7748 114.5406 110.994 104.8175 105.973 109.4414 111.1023 113.8355 111.5723 105.0006 111.3032 107.9063 101.9657 112.1108 111.1612 111.9113 111.1678 107.2518 102.4438 112.8018 110.9339 111.7069 109.0599 109.4356 111.338 110.2282 111.507 105.2119 109.91 111.0914 111.632 109.5606 109.4573 105.0745 120.1218 120.2771 119.5995 120.4158 120.0208 119.5633 120.4089 120.1054 119.4857 119.056 120.0818 120.8622 119.0584 120.1015 120.84 119.28 119.2589 121.4611 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 7 7 7 10 10 10 5 5 5 6 6 6 10 10 10 5 5 5 6 6 6 7 7 7 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 1 1 1 6 6 6 22 22 22 4 4 4 24 24 24 25 25 25 10 10 26 26 27 27 11 11 14 14 11 11 13 13 12 12 28 28 12 12 29 29 13 13 30 30 14 14 31 31 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 11 24 25 11 24 25 11 24 25 1 9 22 1 9 22 1 9 22 2 8 23 2 8 23 2 8 23 2 7 23 2 7 23 2 7 23 12 26 27 12 26 27 12 26 27 13 14 13 14 13 14 15 28 15 28 16 29 16 29 17 30 17 30 17 31 17 31 3 16 3 16 3 15 3 15 137.6959 -96.9465 18.5883 13.82 139.1777 -105.2876 -93.4961 31.8615 147.3962 -120.8902 2.2567 117.7511 3.0461 126.193 -118.3126 110.1048 -126.7483 -11.2538 -49.4181 71.2344 -172.8808 -179.3837 -58.7312 57.1536 80.6884 -158.6591 -42.7743 93.5321 -27.4409 -153.5402 -30.4005 -151.3735 82.5271 -148.847 90.18 -35.9193 100.9603 -19.5559 -145.7404 -19.3675 -139.8837 93.9318 -137.9842 101.4997 -24.6849 146.6452 -90.6223 35.1466 -90.4409 32.2915 158.0604 35.2493 157.9818 -76.2493 173.0151 51.5922 -65.3329 52.8496 -68.5733 174.5016 -63.6227 174.9543 58.0292 -93.1175 86.4339 29.2172 -151.2313 143.941 -36.5076 179.6922 -0.3862 0.1378 -179.9406 -179.6768 0.2933 -0.123 179.8471 -0.0906 179.8604 179.9874 -0.0616 0.0615 -179.9142 -179.9088 0.1155 -179.9758 0.0287 0.0736 -179.9219 179.9903 -0.0142 -0.0342 179.9613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 8646 NPrTT= 41108 LenC2= 7909 LenP2D= 25176. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 209 RedAO= T EigKep= 8.60D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00177 0.00261 0.00424 0.00741 0.01479 0.01789 0.02049 0.02079 0.02087 0.02116 0.02128 0.02129 0.02132 0.02134 0.02228 0.03723 0.03889 0.04289 0.04491 0.04797 0.04883 0.04989 0.05308 0.05520 0.05553 0.05903 0.06347 0.06805 0.07263 0.07397 0.07771 0.08007 0.09154 0.09402 0.09519 0.09945 0.11174 0.11927 0.12634 0.12736 0.14093 0.14696 0.15641 0.15991 0.15998 0.16005 0.16026 0.17920 0.19140 0.20094 0.20544 0.21079 0.21315 0.21649 0.21997 0.22108 0.22941 0.24350 0.24808 0.24999 0.27559 0.30036 0.30142 0.31464 0.31766 0.31816 0.31868 0.32273 0.32454 0.32479 0.32557 0.32850 0.33057 0.33376 0.33730 0.34707 0.34745 0.34817 0.35001 0.41698 0.41814 0.45071 0.45939 0.46064 0.47414 0.63980 RFO step: Lambda=-1.57431632D-08. 1 2 0.00114491 0.00000064 0.00000038 0.00000003 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 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 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 3.91221 3.88699 3.71559 3.05312 3.61235 3.61824 3.57502 2.89966 2.07826 2.08822 2.90216 2.07766 2.08749 2.91458 2.07683 2.07662 2.93349 2.08974 2.08693 2.87584 2.09010 2.09254 2.68013 2.67930 2.67067 2.07227 2.67073 2.07299 2.66412 2.06688 2.66393 2.06688 2.03573 2.04096 1.95698 1.63595 1.89294 1.87166 1.86001 1.94937 1.85415 1.97049 1.92199 1.90409 1.85220 1.90845 1.90743 1.97526 1.91095 1.90810 1.91898 1.84977 1.78913 1.92723 1.99359 1.97422 1.92126 1.84432 1.79960 1.92710 1.99198 1.96925 1.93252 1.86375 1.89823 1.91792 1.96162 1.88662 1.94108 1.88800 1.91174 1.93244 1.92038 1.86848 2.10492 2.11283 2.06508 2.11681 2.08842 2.07793 2.11794 2.08982 2.07541 2.07444 2.10456 2.10416 2.07353 2.10518 2.10446 2.08247 2.08214 2.11856 2.30697 -1.81670 0.25764 0.16498 2.32449 -1.88436 -1.74727 0.41224 2.48658 -1.93211 0.20397 2.29200 0.20575 2.34183 -1.85333 2.13672 -2.01039 0.07764 -0.85103 1.23651 -3.01463 -3.12411 -1.03657 0.99548 1.41194 -2.78371 -0.75165 1.53229 -0.50275 -2.75107 -0.61407 -2.64911 1.38576 -2.74701 1.50113 -0.74719 1.49651 -0.53316 -2.77319 -0.59657 -2.62623 1.41693 -2.72994 1.52358 -0.71645 2.82601 -1.38012 0.87223 -1.37959 0.69746 2.94981 0.87917 2.95622 -1.07461 2.99616 0.87041 -1.16049 0.94146 -1.18429 3.06800 -1.16021 2.99723 0.96633 -1.56864 1.54372 0.53104 -2.63979 2.59304 -0.57779 3.10972 -0.04047 -0.00343 3.12957 -3.11068 0.03807 0.00233 -3.13210 0.00092 3.13606 -3.13213 0.00301 0.00125 -3.13531 3.13574 -0.00082 3.13883 0.00282 0.00369 -3.13232 -3.13990 -0.00388 -0.00334 3.13268 0.00001 0.00000 0.00000 -0.00008 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 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 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 0.00004 -0.00004 -0.00016 0.00000 -0.00013 -0.00001 0.00003 -0.00001 0.00002 0.00005 0.00000 0.00002 -0.00006 -0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00004 0.00001 0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00003 -0.00021 -0.00011 -0.00001 0.00007 0.00028 -0.00002 0.00011 -0.00006 -0.00004 0.00002 -0.00001 0.00008 -0.00007 0.00013 0.00000 -0.00005 -0.00007 -0.00005 0.00003 0.00000 -0.00003 0.00000 0.00005 0.00006 -0.00004 0.00003 -0.00001 -0.00007 0.00003 -0.00007 -0.00005 0.00013 0.00012 0.00001 -0.00014 0.00005 0.00000 -0.00006 0.00005 -0.00001 -0.00004 -0.00003 0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00002 0.00007 0.00008 0.00009 0.00031 0.00032 0.00032 0.00001 0.00002 0.00002 -0.00025 -0.00025 -0.00030 -0.00030 -0.00030 -0.00035 -0.00019 -0.00019 -0.00023 0.00023 0.00031 0.00019 0.00022 0.00030 0.00017 0.00010 0.00018 0.00005 -0.00025 -0.00024 -0.00029 -0.00035 -0.00034 -0.00039 -0.00032 -0.00031 -0.00036 0.00019 0.00021 0.00023 0.00023 0.00025 0.00027 0.00036 0.00038 0.00040 0.00001 0.00006 -0.00002 -0.00005 -0.00001 -0.00008 -0.00003 0.00002 -0.00006 -0.00050 -0.00059 -0.00052 -0.00047 -0.00056 -0.00049 -0.00039 -0.00047 -0.00040 0.00146 0.00149 0.00152 0.00155 0.00150 0.00153 0.00003 -0.00003 0.00001 -0.00006 0.00000 -0.00003 0.00002 -0.00001 -0.00003 -0.00003 0.00004 0.00004 -0.00002 -0.00004 0.00000 -0.00001 0.00002 0.00002 0.00002 0.00002 0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00004 -0.00001 0.00001 -0.00003 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00002 -0.00002 0.00002 0.00006 -0.00003 -0.00004 0.00005 -0.00004 0.00001 -0.00004 0.00004 0.00001 0.00001 0.00004 -0.00004 -0.00001 0.00000 -0.00005 -0.00005 -0.00004 0.00003 0.00003 0.00006 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00004 0.00000 -0.00002 0.00000 -0.00004 0.00001 0.00005 0.00002 -0.00004 -0.00001 0.00000 0.00002 0.00002 -0.00001 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-0.00062 0.00023 0.00029 0.00024 0.00028 0.00034 0.00029 0.00045 0.00051 0.00046 0.00011 0.00011 0.00009 -0.00003 -0.00002 -0.00004 0.00011 0.00012 0.00010 -0.00054 -0.00061 -0.00053 -0.00046 -0.00053 -0.00045 -0.00042 -0.00048 -0.00041 0.00174 0.00179 0.00177 0.00182 0.00178 0.00183 0.00006 -0.00003 0.00001 -0.00008 -0.00002 -0.00005 0.00002 -0.00001 -0.00004 -0.00004 0.00005 0.00004 -0.00003 -0.00003 0.00000 0.00000 0.00001 0.00003 0.00002 0.00004 0.00002 0.00000 0.00002 0.00000 3.91234 3.88702 3.71560 3.05294 3.61235 3.61809 3.57502 2.89966 2.07826 2.08823 2.90221 2.07766 2.08751 2.91452 2.07682 2.07661 2.93348 2.08975 2.08693 2.87582 2.09011 2.09254 2.68016 2.67930 2.67065 2.07227 2.67076 2.07298 2.66414 2.06688 2.66392 2.06688 2.03571 2.04078 1.95685 1.63596 1.89306 1.87190 1.85995 1.94953 1.85405 1.97047 1.92197 1.90411 1.85229 1.90839 1.90760 1.97522 1.91088 1.90803 1.91888 1.84975 1.78909 1.92724 1.99362 1.97433 1.92130 1.84426 1.79960 1.92709 1.99193 1.96933 1.93245 1.86368 1.89836 1.91801 1.96164 1.88653 1.94114 1.88796 1.91167 1.93248 1.92039 1.86847 2.10489 2.11288 2.06506 2.11682 2.08840 2.07793 2.11794 2.08980 2.07542 2.07446 2.10457 2.10413 2.07354 2.10517 2.10446 2.08248 2.08216 2.11854 2.30713 -1.81651 0.25789 0.16535 2.32489 -1.88389 -1.74719 0.41236 2.48676 -1.93240 0.20364 2.29165 0.20537 2.34142 -1.85376 2.13652 -2.01062 0.07739 -0.85086 1.23669 -3.01452 -3.12393 -1.03637 0.99561 1.41197 -2.78366 -0.75168 1.53192 -0.50303 -2.75153 -0.61458 -2.64953 1.38515 -2.74753 1.50070 -0.74780 1.49674 -0.53287 -2.77294 -0.59628 -2.62589 1.41722 -2.72949 1.52409 -0.71599 2.82612 -1.38001 0.87232 -1.37962 0.69744 2.94977 0.87929 2.95634 -1.07451 2.99562 0.86980 -1.16102 0.94100 -1.18481 3.06755 -1.16063 2.99674 0.96592 -1.56690 1.54551 0.53280 -2.63797 2.59482 -0.57596 3.10978 -0.04050 -0.00342 3.12949 -3.11071 0.03802 0.00235 -3.13211 0.00088 3.13602 -3.13208 0.00305 0.00122 -3.13534 3.13573 -0.00082 3.13885 0.00285 0.00371 -3.13229 -3.13988 -0.00388 -0.00332 3.13268 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000007 0.004109 0.001145 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.365716e-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 1 2 3 4 4 4 4 6 6 6 7 7 7 8 8 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 8 9 17 5 6 7 10 8 18 19 9 20 21 9 22 23 11 24 25 12 26 27 13 14 15 28 16 29 17 30 17 31 2.0703 2.0569 1.9662 1.6156 1.9116 1.9147 1.8918 1.5344 1.0998 1.105 1.5358 1.0995 1.1047 1.5423 1.099 1.0989 1.5523 1.1058 1.1044 1.5218 1.106 1.1073 1.4183 1.4178 1.4133 1.0966 1.4133 1.097 1.4098 1.0937 1.4097 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 5 6 6 7 4 4 4 8 8 18 4 4 4 9 9 20 1 1 1 6 6 9 2 2 2 7 7 8 4 4 4 11 11 24 10 10 10 12 12 26 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 3 3 15 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 7 10 7 10 10 8 18 19 18 19 19 9 20 21 20 21 21 6 9 22 9 22 22 7 8 23 8 23 23 11 24 25 24 25 25 12 26 27 26 27 27 13 14 14 15 28 28 16 29 29 17 30 30 17 31 31 15 16 16 116.6385 116.9386 112.1267 93.7329 108.4572 107.2381 106.5708 111.6907 106.2351 112.9009 110.122 109.0961 106.1233 109.3464 109.2879 113.1743 109.4893 109.326 109.9496 105.9839 102.5095 110.4223 114.2242 113.1143 110.08 105.6715 103.1092 110.4149 114.1321 112.8298 110.7254 106.7853 108.7605 109.8886 112.3927 108.0951 111.2156 108.1744 109.5344 110.7207 110.0298 107.0562 120.6031 121.056 118.3203 121.2843 119.6575 119.0565 121.3488 119.7376 118.9124 118.8569 120.5823 120.5597 118.8043 120.6182 120.5769 119.3168 119.2977 121.3848 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 7 7 7 10 10 10 5 5 5 6 6 6 10 10 10 5 5 5 6 6 6 7 7 7 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 1 1 1 6 6 6 22 22 22 4 4 4 24 24 24 25 25 25 10 10 26 26 27 27 11 11 14 14 11 11 13 13 12 12 28 28 12 12 29 29 13 13 30 30 14 14 31 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 11 24 25 11 24 25 11 24 25 1 9 22 1 9 22 1 9 22 2 8 23 2 8 23 2 8 23 2 7 23 2 7 23 2 7 23 12 26 27 12 26 27 12 26 27 13 14 13 14 13 14 15 28 15 28 16 29 16 29 17 30 17 30 17 31 17 31 3 16 3 16 3 15 3 132.1796 -104.0894 14.7614 9.4524 133.1835 -107.9657 -100.1113 23.6198 142.4705 -110.7016 11.6867 131.322 11.7887 134.177 -106.1877 122.425 -115.1867 4.4486 -48.7605 70.8466 -172.7253 -178.9983 -59.3913 57.0368 80.8983 -159.4947 -43.0665 87.7935 -28.8055 -157.6248 -35.1836 -151.7826 79.3981 -157.3924 86.0086 -42.8107 85.7434 -30.5478 -158.8919 -34.1808 -150.472 81.1839 -156.414 87.2948 -41.0493 161.9185 -79.0753 49.9751 -79.0446 39.9616 169.0119 50.373 169.3791 -61.5705 171.6673 49.8709 -66.491 53.9418 -67.8546 175.7835 -66.4752 171.7284 55.3665 -89.8766 88.4485 30.4262 -151.2487 148.5702 -33.1047 178.1736 -2.3186 -0.1965 179.3113 -178.2291 2.1815 0.1333 -179.4561 0.0528 179.683 -179.4579 0.1723 0.0717 -179.6399 179.6644 -0.0471 179.8419 0.1614 0.2116 -179.4689 -179.903 -0.2225 -0.1914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 430.8135609999998 AuxInfo=1/0/N:13,14,15,16,11,10,6,7,12,17,8,9,3,1,2,5,4/E:(1,2)(3,4)(7,8)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,16.1,17.4/rA:31BrBrBrP4O1CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s6;s2s7s8;s4;s10;s11;s12;s12;s13;s14;s3s15s16;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.578976 0.000000 9.250357 12.260158 0.000000 3.842756 3.961460 8.702498 0.000000 5.294645 4.515022 9.196614 1.491762 0.000000 2.916547 3.596545 9.653421 1.893295 2.893429 0.000000 3.629335 2.910269 9.461545 1.896840 2.895362 2.802185 0.000000 2.008260 2.863588 10.170835 2.716145 3.945361 1.507683 2.541009 0.000000 2.881761 2.000727 10.399245 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0.00027 0.02966 0.03734 -0.06387 -0.04222 -0.08988 -0.00764 0.10395 0.00402 -0.00402 0.00406 -0.00208 0.00176 0.02390 0.00033 -0.00914 0.00046 -0.00547 -0.00038 0.00585 0.01362 0.01018 -0.17038 -0.05693 -0.01904 0.03901 0.02558 -0.03165 0.00032 0.27015 0.00030 -0.08651 -0.01107 -0.00525 -0.01585 -0.08075 -0.11327 0.01570 0.09687 -0.32628 -0.21323 -0.10616 -0.29124 0.20220 0.01262 0.44523 0.33829 0.35478 0.38191 0.39949 0.28279 0.02367 0.15540 0.29604 -0.71783 0.03369 0.25131 0.08156 0.51334 0.08349 0.50595 0.31584 0.68503 -0.67243 -0.55581 0.59995 0.17522 -0.23148 0.19524 0.23473 -0.51314 -0.69035 0.45713 -2.08117 -0.29405 -0.01998 0.19469 0.06254 -0.69901 0.58652 1.26801 -0.12321 1.40431 -0.48585 0.48465 0.00176 0.25676 -0.12428 -0.38921 0.22623 0.40819 0.18688 -0.25669 0.11754 0.27903 -0.43897 -0.14975 -0.90703 0.40839 1.08008 0.36348 0.60321 0.81781 -0.52711 -1.60503 1.06609 -2.58257 -0.73498 1.28873 0.45922 -0.69407 0.09908 0.31665 -0.30085 -0.04529 -0.06773 -0.34673 0.05834 -0.02237 -0.82702 -1.37934 -0.21915 -0.25717 -0.01610 1.04665 1.16987 0.36785 -0.90283 0.14778 0.42593 0.27171 -1.94178 -1.93069 0.27636 0.76909 -0.45334 -0.49047 -2.19120 -2.09344 -1.99868 -0.13805 -0.02939 -0.02900 0.01975 0.05587 -0.00480 0.09446 -0.73320 -0.05220 -0.00980 -0.09545 0.00462 0.13349 -0.04526 0.01426 0.01543 0.01073 -0.01841 -0.01129 0.08383 0.01303 0.00346 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 4 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.21463 0.76704 1.23720 1.06188 1.35785 0.42778 0.28899 0.54440 0.02555 0.01974 0.03048 1.21511 0.76735 1.00669 1.29156 1.35448 0.23584 0.46861 0.53834 0.01963 0.02611 0.02931 1.21268 0.78844 0.98887 1.32653 1.35714 0.20719 0.50444 0.53762 0.01051 0.02373 0.02357 0.74221 1.22734 0.95383 1.02708 0.98826 0.41080 1.83211 1.83395 1.83044 0.16463 0.16440 0.16541 0.60259 0.60018 0.57914 0.35000 0.05428 0.34425 1.13252 0.85919 0.95029 1.01731 1.20221 1.00843 1.18617 0.49068 0.32694 0.48434 1.17418 0.81419 0.70311 0.77510 0.91627 0.88581 0.91150 0.22137 0.14451 0.16756 1.17418 0.81419 0.70260 0.77105 0.88820 0.91226 0.91319 0.15193 0.19130 0.18093 1.17455 0.81399 0.72651 0.73990 0.87393 0.77665 0.88456 0.29045 0.09308 0.09493 1.17453 0.81399 0.72528 0.74262 0.75143 0.89612 0.89174 0.08966 0.24562 0.13995 1.17424 0.81416 0.70791 0.77351 0.86548 0.91738 0.91263 0.14210 0.21600 0.23127 1.17421 0.81415 0.71648 0.71030 0.86211 0.92537 0.90176 0.06991 0.20223 0.16221 1.17438 0.81393 0.75686 0.37724 0.89539 0.86538 0.83276 -0.14165 -0.10218 0.00648 1.17436 0.81401 0.75341 0.54094 0.90524 0.88325 0.83984 0.07498 0.22800 0.19791 1.17436 0.81401 0.75320 0.53518 0.91174 0.87323 0.84534 0.12811 0.13898 0.22416 1.17437 0.81405 0.75550 0.50722 0.92055 0.86314 0.84482 0.05410 0.06369 0.18214 1.17436 0.81405 0.75519 0.50745 0.90565 0.88703 0.83650 -0.02165 0.18625 0.13975 1.17446 0.81401 0.74751 0.65953 0.78507 0.89449 0.88130 -0.01914 0.11867 0.17571 0.50178 0.19623 0.49726 0.19276 0.49675 0.17902 0.50505 0.21898 0.50186 0.13511 0.50264 0.14353 0.50442 0.20958 0.50357 0.21832 0.50455 0.23730 0.51177 0.26858 0.51706 0.22957 0.51876 0.23980 0.51416 0.23361 0.51448 0.23424 0.7747 2.4068 -0.4117 2.5617 -154.2214 -150.7671 -130.0498 9.6888 1.3929 -3.9391 -9.2086 -5.7543 14.9630 9.6888 1.3929 -3.9391 -71.0818 -56.9516 -11.6687 -88.1466 -26.1192 24.5369 -28.4453 -30.5003 -17.7906 16.6792 -12868.1267 -1654.9497 -698.0202 40.6483 236.4602 52.9699 -58.4347 170.9830 -66.0708 -2376.5930 -2138.8408 -370.1217 -70.8736 19.2847 -2.7847 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 0 430.8135609999998 AuxInfo=1/0/N:13,14,15,16,11,10,6,7,12,17,8,9,3,1,2,5,4/E:(1,2)(3,4)(7,8)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,16.1,17.4/rA:31BrBrBrP4O1CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s6;s2s7s8;s4;s10;s11;s12;s12;s13;s14;s3s15s16;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.742910 0.000000 9.680723 12.489188 0.000000 3.825046 3.779056 8.853679 0.000000 5.403821 4.176911 9.318539 1.615639 0.000000 2.967853 3.441237 9.879413 1.911572 3.005634 0.000000 3.458215 2.959479 9.710093 1.914693 3.013176 2.792264 0.000000 2.070255 2.885050 10.575543 2.771583 4.067879 1.534431 2.527799 0.000000 2.902282 2.056905 10.846211 2.767271 3.898419 2.526824 1.535757 1.542329 0.000000 3.959205 5.538741 7.004200 1.891817 2.914061 3.085924 3.064618 3.873161 4.089074 0.000000 5.271584 6.368971 6.317859 2.840298 3.283872 4.465490 3.696435 5.184759 5.045043 1.552338 0.000000 6.050081 7.821601 4.796437 4.218751 4.674456 5.616898 5.083022 6.344527 6.362443 2.536829 1.521826 0.000000 7.049257 8.728187 4.248031 4.989104 5.151610 6.282887 6.182989 7.239735 7.414049 3.383513 2.554412 1.418265 0.000000 6.156304 8.483518 4.247418 5.111363 5.823160 6.380524 5.590097 6.845471 6.815014 3.376168 2.559763 1.417826 2.435079 0.000000 7.991281 10.071078 2.927112 6.327144 6.553633 7.497984 7.464990 8.415495 8.662244 4.615439 3.860512 2.467884 1.413257 2.825057 0.000000 7.208993 9.858198 2.926754 6.425512 7.099061 7.581600 6.977474 8.076321 8.150971 4.610815 3.864546 2.468311 2.826218 1.413289 2.458601 0.000000 8.044841 10.561384 1.966208 6.926616 7.391084 8.058846 7.788227 8.770049 8.968526 5.100431 4.351690 2.830232 2.430632 2.429912 1.409792 1.409690 0.000000 2.951770 4.505220 9.397314 2.533296 3.620043 1.099768 3.651553 2.208466 3.456715 3.068056 4.577716 5.488698 6.017337 6.224751 7.115220 7.294134 7.672972 0.000000 3.932047 3.192215 10.700268 2.460967 2.986709 1.105038 3.395075 2.177667 2.995496 3.913441 5.173170 6.388033 6.930444 7.278959 8.185859 8.486525 8.871727 1.796042 0.000000 4.526500 2.945618 10.174405 2.503917 3.047885 3.639904 1.099452 3.454777 2.212756 3.741546 4.007681 5.461116 6.545094 6.016553 7.866531 7.428525 8.230617 4.576351 4.018014 0.000000 3.212650 3.913915 9.088967 2.506708 3.770160 3.407937 1.104653 2.999414 2.170439 2.943145 3.448497 4.654974 5.900069 4.904682 7.079067 6.265843 7.215135 4.049299 4.217202 1.798033 0.000000 2.545470 2.964479 11.537104 3.763121 4.899929 2.223995 3.500064 1.099009 2.217527 4.914541 6.264353 7.403244 8.250997 7.895745 9.405319 9.093079 9.768459 2.735204 2.480120 4.318349 4.004531 0.000000 2.973121 2.542393 11.325474 3.763623 4.934696 3.496229 2.223981 2.213946 1.098900 4.858649 5.739463 6.980142 8.134249 7.242571 9.325163 8.551330 9.491188 4.315270 4.003167 2.749890 2.460555 2.614067 0.000000 4.374225 6.128908 6.766471 2.451565 3.204973 3.222688 3.976469 4.288156 4.808684 1.105843 2.191032 2.739346 3.135897 3.719574 4.288097 4.736747 4.951567 2.882578 3.942517 4.678095 3.969838 5.221886 5.646768 0.000000 3.191988 5.678538 6.971998 2.478393 3.819992 3.233106 3.092637 3.644712 3.934071 1.104356 2.221602 2.875455 3.903201 3.254113 4.943289 4.444586 5.147593 3.121851 4.240899 3.944220 2.662250 4.670410 4.512255 1.789167 0.000000 5.997736 6.374521 6.795509 2.902898 2.757322 4.655024 4.002389 5.562235 5.371134 2.168900 1.106035 2.174934 2.706783 3.426718 4.101294 4.613156 4.860576 4.852081 5.152876 4.110961 4.023400 6.607076 6.177689 2.555524 3.105457 0.000000 5.266135 6.145921 6.789963 3.076628 3.612169 4.782967 3.320743 5.216733 4.779508 2.187569 1.107326 2.167138 3.408888 2.714911 4.598122 4.105362 4.854598 5.075080 5.521583 3.475153 2.902403 6.314821 5.327236 3.101525 2.532105 1.779871 0.000000 7.300901 8.516602 5.096068 4.790505 4.656051 6.079069 6.213958 7.206757 7.416285 3.468636 2.759176 2.180168 1.096596 3.432173 2.169142 3.922749 3.421648 5.837698 6.572456 6.517507 6.125161 8.181487 8.244130 3.054607 4.229342 2.500219 3.734219 0.000000 5.679541 8.064340 5.094482 5.016051 5.902822 6.257982 5.115760 6.483048 6.308840 3.456386 2.769714 2.180954 3.433145 1.096977 3.921972 2.167911 3.420479 6.213297 7.213614 5.536224 4.282337 7.529990 6.596213 4.058338 3.098158 3.760714 2.524800 4.344915 0.000000 8.847013 10.824897 3.028812 7.053041 7.125389 8.159648 8.338170 9.189971 9.510265 5.427405 4.736544 3.458581 2.183220 3.918785 1.093745 3.448511 2.179853 7.719322 8.763552 8.725688 8.032316 10.146154 10.230292 4.947568 5.841339 4.804320 5.546602 2.502373 5.015678 0.000000 7.564519 10.472052 3.028556 7.208382 7.996505 8.294881 7.553880 8.634283 8.673393 5.420148 4.742161 3.458988 3.919946 2.183630 3.448646 1.093746 2.179944 8.008991 9.255466 8.017383 6.731279 9.628916 8.953975 5.624945 5.082640 5.565330 4.813926 5.016451 2.500779 4.350612 0.000000 0.4651213 0.0582123 0.0536342 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= 205 205 205 205 206 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8646 NPrTT= 41108 LenC2= 7860 LenP2D= 24870. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 209 RedAO= T EigKep= 9.45D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 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= 205 205 205 205 205 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -920.988313628666 -920.452363519669 0.535950108997 -921.058218165782 -0.605854646113 -921.374175469890 -0.315957304108 -921.418532047753 -0.044356577862 -921.435068564097 -0.016536516344 -921.435934819392 -0.000866255295 -921.436221545522 -0.000286726130 -921.436246350844 -0.000024805322 -921.436252214454 -0.000005863610 -921.436252773041 -0.000000558587 -921.436252866330 -0.000000093289 -921.436252875114 -0.000000008784 -921.436252876698 -0.000000001584 -921.436252876770 -0.000000000072 -921.436252876737 0.000000000034 -921.436252877 16 8.917247816422e+02 -4.528475553188e+03 1.523091486717e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=245585043. IVT= 152163 IEndB= 152163 NGot= 402653184 MDV= 161698537 LenX= 161698537 LenY= 161654415 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= 21945 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 3.04782854e-01 9.46891810e-01 -1.61962674e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 35 35 15 8 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 -0.009901886 0.011996289 -0.000525522 0.013646167 -0.008459240 0.000073367 -0.018668632 0.006183029 0.002662330 -0.005266897 0.115607650 -0.001891836 0.001372217 -0.123978929 0.008913793 0.001220694 -0.012638058 0.010984348 -0.008658143 -0.010759819 -0.010810565 0.026124080 0.009443552 0.010356914 0.003733939 0.025133546 -0.014899628 -0.001460605 0.004292405 0.005756250 -0.007287679 -0.013523778 -0.009224499 0.008192322 -0.005635375 -0.005175543 0.002144588 -0.003154822 0.002267190 0.001919735 0.001424706 -0.000972032 -0.005887908 -0.006021146 0.008082898 -0.002170694 0.009838653 -0.006091982 0.001371562 -0.000577295 -0.000096269 -0.001911388 0.002092734 -0.004451309 -0.001788527 0.000522096 -0.006688007 0.000046684 0.002086677 0.006546200 -0.000894984 0.002332373 0.004384590 -0.008742070 -0.001987092 -0.007566506 0.000700595 -0.006994232 0.009219651 0.002851178 -0.003526943 -0.001741034 0.004557133 -0.002448949 -0.001719658 0.002489840 0.006813012 0.002162059 0.001857504 0.002118055 0.002588359 0.001329383 -0.003522999 0.001345080 0.003006993 0.002109839 -0.003748267 -0.002118905 -0.000390178 0.001002806 -0.001806296 0.001624237 -0.000743177 0.123978929 0.018974792 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -921.460714175040 -921.460763826573 -0.000049651533 -921.460763931428 -0.000000104855 -921.460763976962 -0.000000045534 -921.460764031301 -0.000000054338 -921.460764032637 -0.000000001336 -921.460764032668 -0.000000000031 -921.460764032651 0.000000000017 -921.460764032692 -0.000000000041 -921.460764033 9 8.908782610999e+02 -4.488622959605e+03 1.503729675187e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=245585043. IVT= 152163 IEndB= 152163 NGot= 402653184 MDV= 161698537 LenX= 161698537 LenY= 161654415 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= 21945 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 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 -76.438560 -18.718658 -10.005400 -10.002680 -9.969322 -9.941341 -9.940179 -9.933954 -9.930554 -9.928931 -9.928353 -9.925652 -9.924325 -9.924299 -6.414205 -4.630483 -4.629738 -4.629276 -0.860835 -0.822240 -0.808483 -0.762871 -0.760623 -0.732211 -0.720549 -0.696751 -0.694345 -0.675264 -0.641420 -0.593999 -0.570641 -0.544916 -0.537877 -0.519083 -0.476780 -0.465531 -0.458240 -0.447028 -0.427034 -0.423391 -0.411581 -0.398375 -0.394391 -0.384092 -0.381517 -0.379813 -0.372715 -0.351821 -0.346833 -0.341799 -0.335000 -0.327667 -0.318700 -0.315052 -0.306401 -0.278459 -0.274251 -0.271253 -0.264805 -0.262551 -0.257995 -0.246083 -0.223450 -0.211447 -0.206445 -0.110008 -0.063097 -0.058044 -0.056321 -0.050636 -0.006372 0.007801 0.011373 0.024083 0.030686 0.032444 0.034576 0.040309 0.042257 0.048203 0.049663 0.051739 0.057839 0.073136 0.077159 0.083871 0.096417 0.100270 0.103844 0.122496 0.136107 0.142591 0.145548 0.151759 0.156961 0.160598 0.162931 0.168601 0.177299 0.187352 0.190518 0.202906 0.206961 0.212513 0.222227 0.236254 0.245147 0.254172 0.265481 0.276575 0.286803 0.291318 0.295148 0.304546 0.311005 0.317627 0.322943 0.333126 0.341077 0.342740 0.346137 0.353957 0.357463 0.364353 0.368736 0.382976 0.387973 0.391406 0.398066 0.406300 0.406920 0.412774 0.414895 0.423139 0.428689 0.433472 0.438840 0.445239 0.452999 0.457514 0.469331 0.486437 0.490534 0.495811 0.497944 0.523416 0.527899 0.542966 0.558989 0.599036 0.610656 0.627872 0.643372 0.672687 0.695605 0.729226 0.745180 0.749069 0.764816 0.773915 0.799621 0.805815 0.875021 0.903692 0.909073 0.918327 0.924889 0.947625 0.966764 0.984073 0.990274 1.027390 1.040263 1.057486 1.076796 1.094241 1.120568 1.134040 1.144505 1.153476 1.186700 1.215850 1.230197 1.253313 1.327751 1.371031 1.449789 1.552368 4.743931 4.769955 4.840505 5.828285 6.371351 7.278273 7.437841 22.299540 22.415141 22.493841 22.538686 22.550788 22.570139 22.597631 22.608844 22.625653 22.662561 22.676185 22.761341 41.528096 166.763606 106.131790 29.120010 15.959877 15.959768 15.957497 15.954509 15.954609 15.955592 15.955480 15.954904 15.954951 15.954810 15.954596 15.957007 15.600143 14.662631 14.668927 14.667968 2.497022 1.282549 1.380298 1.053204 0.663852 1.184903 0.997775 1.611038 1.316442 1.490384 1.490025 1.472844 1.437087 1.333635 1.411808 1.535003 1.145196 1.121276 0.941323 1.096962 1.007726 1.302178 1.182311 1.240844 1.186432 1.168208 1.255522 1.217822 1.099031 1.181374 1.365498 1.106691 1.241311 1.022652 1.644353 1.421724 1.907152 0.877158 0.732053 0.778983 0.749369 0.763282 0.756068 1.139478 1.180490 2.083960 2.039761 1.303554 1.370953 1.377227 1.488115 1.420920 1.639704 0.695487 1.891843 1.122090 1.419899 1.066245 0.477053 0.474214 0.402597 0.456991 0.459515 0.482205 0.444455 1.071159 1.381419 0.960127 1.155382 1.150698 1.143863 1.189542 1.232084 1.181458 1.288310 1.373252 1.266815 1.323000 1.359464 1.205586 1.216190 1.252130 1.389785 1.390302 1.309649 1.300482 1.472803 1.293233 1.436307 1.272130 1.250876 1.306196 1.357641 1.443994 1.352957 1.371403 1.590672 1.459727 1.428521 1.719666 1.454613 1.644191 1.501375 1.931682 1.901088 1.758549 1.684699 2.102436 1.494936 1.569969 1.966537 1.687169 1.719979 1.648087 1.861121 1.969097 1.817871 1.931986 1.431849 1.396753 1.374761 1.219375 1.292160 1.846059 1.571038 2.183940 1.618558 1.711276 1.836809 2.098069 2.384915 3.119616 2.488233 2.359616 2.057486 1.613253 2.271958 2.169896 2.124120 2.506722 2.499515 2.343517 2.612297 2.696183 2.795103 3.017756 2.964892 2.991365 2.969052 3.088574 3.034012 3.066461 3.008973 3.043728 2.887580 2.716056 2.777737 2.582162 2.684143 2.701867 2.751924 2.537617 2.631375 2.768577 2.815025 2.872906 2.706554 2.784536 2.930136 4.975621 11.466643 11.557661 11.413052 3.262561 25.187810 3.482289 3.358883 57.403820 57.408019 57.406777 57.398707 57.408009 57.403768 57.372750 57.392187 57.395798 57.382070 57.395616 57.382440 105.847136 431.551839 8.908782610999D+02 PT3192.500S 2018-04-12T16:31:09.000+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 Br Br Br P O 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 0.024455 0.046969 0.019280 1.129117 -0.658083 -0.713603 -0.699840 -0.468545 -0.470967 -0.754684 -0.538744 0.521409 -0.411938 -0.398307 -0.179575 -0.184594 -0.231615 0.301990 0.309979 0.324231 0.275972 0.363026 0.353836 0.285999 0.278110 0.258147 0.219654 0.253367 0.241447 0.252231 0.251276 0.00000 -9.94134 -9.94018 -9.93395 -9.93055 -9.92893 -9.92835 -9.92565 -9.92432 -9.92430 -6.41421 -4.63048 -4.62974 -4.62928 -0.86084 -0.82224 -0.80848 -0.76287 -0.76062 -0.73221 -0.72055 -0.69675 -0.69434 -0.67526 -0.64142 -0.59400 -0.57064 -0.54492 -0.53788 -0.51908 -0.47678 -0.46553 -0.45824 -0.44703 -0.42703 -0.42339 -0.41158 -0.39837 -0.39439 -0.38409 -0.38152 -0.37981 -0.37271 -0.35182 -0.34683 -0.34180 -0.33500 -0.32767 -0.31870 -0.31505 -0.30640 -0.27846 -0.27425 -0.27125 -0.26480 -0.26255 -0.25800 -0.24608 -0.22345 -0.21145 -0.20645 -0.11001 -0.06310 -0.05804 -0.05632 -0.05064 -0.00637 0.00780 0.01137 0.02408 0.03069 0.03244 0.03458 0.04031 0.04226 0.04820 0.04966 0.05174 0.05784 0.07314 0.07716 0.08387 0.09642 0.10027 0.10384 0.12250 0.13611 0.14259 0.14555 0.15176 0.15696 0.16060 0.16293 0.16860 0.17730 0.18735 0.19052 0.20291 0.20696 0.21251 0.22223 0.23625 0.24515 0.25417 0.26548 0.27658 0.28680 0.29132 0.29515 0.30455 0.31100 0.31763 0.32294 0.33313 0.34108 0.34274 0.34614 0.35396 0.35746 0.36435 0.36874 0.38298 0.38797 0.39141 0.39807 0.40630 0.40692 0.41277 0.41489 0.42314 0.42869 0.43347 0.43884 0.44524 0.45300 0.45751 0.46933 0.48644 0.49053 0.49581 0.49794 0.52342 0.52790 0.54297 0.55899 0.59904 0.61066 0.62787 0.64337 0.67269 0.69561 0.72923 0.74518 0.74907 0.76482 0.77392 0.79962 0.80581 0.87502 0.90369 0.90907 0.91833 0.92489 0.94762 0.96676 0.98407 0.99027 1.02739 1.04026 1.05749 1.07680 1.09424 1.12057 1.13404 1.14450 1.15348 1.18670 1.21585 1.23020 1.25331 1.32775 1.37103 1.44979 1.55237 4.74393 4.76995 4.84050 5.82829 6.37135 7.27827 7.43784 22.29954 22.41514 22.49384 22.53869 22.55079 22.57014 22.59763 22.60884 22.62565 22.66256 22.67618 22.76134 41.52810 166.76361 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 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-0.29065 -0.25554 0.00286 -0.22552 -0.12440 -0.21069 -0.92739 -1.12980 -0.22364 -0.42451 -0.66351 -1.25238 0.84501 0.53544 -0.83321 0.00910 0.54090 -0.42230 -1.39692 -1.93706 1.20223 0.66132 -0.25595 0.23076 -2.37088 -1.91184 -2.07636 -0.13124 -0.02100 0.04135 0.02521 0.02432 -0.01010 0.10604 -0.73388 -0.05768 -0.01131 -0.09340 0.02057 -0.13055 -0.04519 0.00378 0.00972 0.01546 -0.02553 -0.01849 0.09027 0.01336 0.00281 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 4 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.21571 0.76654 1.23765 1.05590 1.35398 0.44638 0.30231 0.55324 0.02676 0.01872 0.03047 1.21646 0.76674 1.10687 1.18043 1.35635 0.33707 0.38280 0.54584 0.02257 0.02440 0.02857 1.21412 0.78297 0.97467 1.33263 1.35227 0.21441 0.52044 0.54186 0.01028 0.02455 0.02429 0.74224 1.22730 0.95437 1.02678 0.99076 0.45741 1.83129 1.83149 1.82985 0.16500 0.16411 0.16578 0.58656 0.59262 0.56398 0.34433 0.07558 0.36125 1.13272 0.85908 0.96129 1.02359 1.21148 0.91030 1.18547 0.51348 0.34591 0.50874 1.17423 0.81418 0.70573 0.77745 0.90056 0.88873 0.90605 0.20387 0.17131 0.16557 1.17423 0.81419 0.70528 0.76960 0.86324 0.92340 0.90836 0.12300 0.22728 0.18288 1.17463 0.81397 0.73306 0.73281 0.86743 0.74834 0.88740 0.27059 0.10161 0.10170 1.17460 0.81399 0.73003 0.74061 0.78805 0.82725 0.89589 0.10668 0.23806 0.14088 1.17429 0.81417 0.71018 0.77895 0.84520 0.91634 0.91417 0.14048 0.22072 0.23561 1.17424 0.81416 0.71821 0.70985 0.85022 0.93095 0.89808 0.06398 0.20331 0.15881 1.17441 0.81397 0.75598 0.39831 0.88865 0.85603 0.83044 -0.13922 -0.09125 0.00064 1.17440 0.81403 0.75310 0.55718 0.89763 0.87638 0.83581 0.07843 0.22262 0.19111 1.17440 0.81404 0.75288 0.55245 0.90224 0.86279 0.84542 0.11828 0.14731 0.22490 1.17440 0.81408 0.75582 0.52063 0.91053 0.85665 0.84583 0.03763 0.08042 0.18604 1.17439 0.81408 0.75562 0.51979 0.89892 0.87929 0.83533 -0.01167 0.18380 0.13531 1.17454 0.81402 0.74896 0.66646 0.76052 0.88603 0.87371 0.00968 0.11782 0.16217 0.50375 0.20148 0.49918 0.17889 0.50156 0.17762 0.50392 0.21702 0.50857 0.13379 0.50903 0.13964 0.50622 0.20535 0.50566 0.22214 0.50693 0.23012 0.51289 0.26977 0.51409 0.23670 0.51511 0.24861 0.51224 0.23635 0.51245 0.23714 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 Br Br Br P O 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 -0.007675 0.031912 0.007507 1.089298 -0.652061 -0.707684 -0.691457 -0.431525 -0.456036 -0.750103 -0.521804 0.512024 -0.400692 -0.394705 -0.182023 -0.184866 -0.213896 0.294769 0.321927 0.320824 0.279064 0.357637 0.351328 0.288436 0.272197 0.262950 0.217335 0.249218 0.236277 0.251404 0.250418 0.00000 4.76797661e-01 1.22806727e+00 -1.77228763e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2119 3.1214 -0.4505 3.3786 -153.1924 -151.7866 -129.9246 11.9325 1.3295 -4.6359 -8.2245 -6.8188 15.0433 11.9325 1.3295 -4.6359 -40.3488 -36.5210 -19.4838 -87.4600 -3.4971 15.6542 -25.2736 -20.9537 -18.3394 15.7980 -13596.8865 -1696.3936 -638.6774 137.2701 208.3519 77.8609 -60.6537 143.7999 -62.3130 -2482.5010 -2229.3547 -367.3992 -96.0740 14.2229 18.2670 0 -921.460764 4.702E-9 1.446E-5 -6.1147221,-5.0695895,11.1843117,8.8715413,0.9884558,-3.4466833 C01 [X(C12H14Br3O1P1)] 0.4767977 1.2280673 -0.1772288 @ -0.000012239 0.000006700 0.000012614 0.000003552 0.000000640 -0.000001388 -0.000001546 -0.000002284 0.000006993 0.000005700 -0.000063131 -0.000020738 -0.000001861 0.000082811 -0.000017987 -0.000010626 -0.000006967 0.000008957 -0.000018488 -0.000019461 0.000030005 0.000028945 -0.000028854 -0.000006675 0.000005018 0.000024622 0.000003868 -0.000002098 -0.000017183 -0.000007170 -0.000010955 0.000000908 -0.000001082 0.000013217 -0.000001797 -0.000004117 -0.000004310 0.000001465 -0.000000957 -0.000003317 0.000003316 0.000002183 0.000006869 -0.000008925 -0.000003468 -0.000000161 0.000003915 0.000005944 -0.000007041 0.000002315 0.000003785 0.000009248 -0.000007406 0.000004341 0.000001381 -0.000017243 -0.000011735 0.000001521 0.000013264 -0.000006500 0.000003005 0.000014005 -0.000006081 -0.000007020 -0.000001224 0.000008175 -0.000004382 0.000003590 0.000003821 0.000002766 -0.000001055 0.000001056 -0.000004436 0.000000121 0.000008513 0.000004545 0.000004285 -0.000012426 0.000003566 0.000011868 -0.000001457 0.000001073 -0.000007033 -0.000010121 0.000000093 0.000008899 0.000005881 -0.000001237 -0.000007388 -0.000005130 -0.000000782 0.000007226 0.000010895 430.8135609999998 AuxInfo=1/0/N:13,14,15,16,11,10,6,7,12,17,8,9,3,1,2,5,4/E:(1,2)(3,4)(7,8)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,16.1,17.4/rA:31BrBrBrP4O1CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s6;s2s7s8;s4;s10;s11;s12;s12;s13;s14;s3s15s16;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000290136 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H14Br3OP)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 430.8135609999998 0 1 AuxInfo=1/0/N:13,14,15,16,11,10,6,7,12,17,8,9,3,1,2,5,4/E:(1,2)(3,4)(7,8)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,16.1,17.4/rA:31BrBrBrP4O1CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s6;s2s7s8;s4;s10;s11;s12;s12;s13;s14;s3s15s16;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23152.inp" -scrdir="/scratch/" chk=000290136-Freq.chk nprocshared=4 mem=3GB #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 000290136 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 79 79 79 31 16 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 78.9183361 78.9183361 78.9183361 30.9737634 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 1 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 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| 0.000374 0.000087 0.122883 0.031037 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.831122e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1172.5542338972 209 461 209 65 65 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 31 31 31 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 0 430.8135609999998 AuxInfo=1/0/N:13,14,15,16,11,10,6,7,12,17,8,9,3,1,2,5,4/E:(1,2)(3,4)(7,8)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,16.1,17.4/rA:31BrBrBrP4O1CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s6;s2s7s8;s4;s10;s11;s12;s12;s13;s14;s3s15s16;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.742909 0.000000 9.680723 12.489188 0.000000 3.825046 3.779056 8.853679 0.000000 5.403821 4.176911 9.318539 1.615640 0.000000 2.967853 3.441237 9.879413 1.911572 3.005634 0.000000 3.458215 2.959479 9.710092 1.914693 3.013176 2.792264 0.000000 2.070255 2.885050 10.575543 2.771583 4.067879 1.534431 2.527800 0.000000 2.902281 2.056905 10.846211 2.767271 3.898420 2.526824 1.535758 1.542329 0.000000 3.959205 5.538740 7.004201 1.891817 2.914061 3.085923 3.064618 3.873160 4.089074 0.000000 5.271584 6.368971 6.317860 2.840297 3.283871 4.465489 3.696434 5.184759 5.045043 1.552338 0.000000 6.050081 7.821601 4.796438 4.218751 4.674455 5.616898 5.083022 6.344527 6.362443 2.536829 1.521827 0.000000 7.049257 8.728187 4.248031 4.989103 5.151610 6.282887 6.182989 7.239735 7.414050 3.383513 2.554412 1.418266 0.000000 6.156304 8.483517 4.247419 5.111362 5.823160 6.380523 5.590096 6.845471 6.815014 3.376168 2.559763 1.417827 2.435079 0.000000 7.991281 10.071079 2.927112 6.327144 6.553633 7.497984 7.464990 8.415496 8.662245 4.615440 3.860512 2.467885 1.413258 2.825057 0.000000 7.208993 9.858197 2.926754 6.425512 7.099061 7.581599 6.977473 8.076321 8.150971 4.610815 3.864546 2.468311 2.826218 1.413289 2.458601 0.000000 8.044842 10.561384 1.966208 6.926616 7.391084 8.058846 7.788226 8.770049 8.968526 5.100432 4.351690 2.830232 2.430632 2.429913 1.409792 1.409690 0.000000 2.951770 4.505220 9.397314 2.533296 3.620043 1.099768 3.651553 2.208465 3.456715 3.068056 4.577715 5.488698 6.017337 6.224750 7.115221 7.294134 7.672972 0.000000 3.932047 3.192215 10.700268 2.460967 2.986709 1.105038 3.395076 2.177668 2.995497 3.913441 5.173169 6.388033 6.930443 7.278958 8.185860 8.486525 8.871727 1.796042 0.000000 4.526500 2.945618 10.174405 2.503916 3.047885 3.639904 1.099452 3.454777 2.212756 3.741545 4.007680 5.461116 6.545094 6.016553 7.866531 7.428524 8.230617 4.576350 4.018014 0.000000 3.212650 3.913915 9.088966 2.506708 3.770160 3.407936 1.104653 2.999414 2.170439 2.943144 3.448497 4.654974 5.900069 4.904682 7.079067 6.265843 7.215135 4.049298 4.217202 1.798032 0.000000 2.545469 2.964479 11.537104 3.763121 4.899929 2.223994 3.500064 1.099009 2.217527 4.914540 6.264352 7.403243 8.250996 7.895744 9.405319 9.093078 9.768459 2.735203 2.480119 4.318348 4.004530 0.000000 2.973120 2.542393 11.325474 3.763622 4.934696 3.496229 2.223980 2.213947 1.098899 4.858648 5.739463 6.980141 8.134248 7.242571 9.325163 8.551330 9.491188 4.315269 4.003167 2.749889 2.460555 2.614068 0.000000 4.374225 6.128908 6.766471 2.451565 3.204973 3.222688 3.976469 4.288156 4.808685 1.105844 2.191032 2.739346 3.135897 3.719574 4.288098 4.736747 4.951567 2.882579 3.942517 4.678095 3.969838 5.221886 5.646768 0.000000 3.191988 5.678539 6.971998 2.478393 3.819993 3.233106 3.092637 3.644712 3.934071 1.104356 2.221602 2.875455 3.903200 3.254112 4.943289 4.444585 5.147593 3.121851 4.240900 3.944220 2.662250 4.670410 4.512255 1.789167 0.000000 5.997737 6.374521 6.795509 2.902897 2.757321 4.655023 4.002388 5.562235 5.371135 2.168901 1.106035 2.174935 2.706784 3.426719 4.101295 4.613156 4.860576 4.852081 5.152875 4.110961 4.023400 6.607076 6.177689 2.555524 3.105457 0.000000 5.266135 6.145921 6.789963 3.076628 3.612168 4.782966 3.320742 5.216732 4.779508 2.187569 1.107326 2.167138 3.408889 2.714912 4.598123 4.105362 4.854599 5.075080 5.521583 3.475153 2.902402 6.314820 5.327235 3.101526 2.532105 1.779871 0.000000 7.300901 8.516602 5.096068 4.790505 4.656051 6.079069 6.213958 7.206757 7.416285 3.468636 2.759177 2.180168 1.096596 3.432173 2.169143 3.922749 3.421648 5.837698 6.572456 6.517507 6.125161 8.181487 8.244130 3.054607 4.229342 2.500219 3.734220 0.000000 5.679541 8.064340 5.094482 5.016051 5.902822 6.257981 5.115759 6.483048 6.308840 3.456387 2.769714 2.180954 3.433145 1.096976 3.921973 2.167911 3.420479 6.213297 7.213614 5.536223 4.282336 7.529989 6.596213 4.058338 3.098158 3.760715 2.524800 4.344915 0.000000 8.847013 10.824897 3.028812 7.053041 7.125388 8.159648 8.338170 9.189971 9.510265 5.427405 4.736544 3.458581 2.183220 3.918786 1.093745 3.448512 2.179853 7.719323 8.763552 8.725688 8.032316 10.146154 10.230292 4.947568 5.841339 4.804321 5.546602 2.502373 5.015679 0.000000 7.564519 10.472052 3.028556 7.208382 7.996505 8.294881 7.553879 8.634283 8.673394 5.420148 4.742161 3.458989 3.919946 2.183631 3.448646 1.093746 2.179944 8.008991 9.255467 8.017383 6.731279 9.628916 8.953975 5.624946 5.082640 5.565331 4.813927 5.016451 2.500779 4.350612 0.000000 C12H14Br3OP 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 0 430.8135609999998 AuxInfo=1/0/N:13,14,15,16,11,10,6,7,12,17,8,9,3,1,2,5,4/E:(1,2)(3,4)(7,8)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,16.1,17.4/rA:31BrBrBrP4O1CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s6;s2s7s8;s4;s10;s11;s12;s12;s13;s14;s3s15s16;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4651214 0.0582123 0.0536342 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= 8646 NPrTT= 41108 LenC2= 7860 LenP2D= 24870. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 209 RedAO= T EigKep= 9.45D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 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= 205 205 205 205 205 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -921.019347988769 -920.065695214553 0.953652774216 -920.935247607858 -0.869552393306 -921.412990535749 -0.477742927890 -921.430602436357 -0.017611900609 -921.459442104472 -0.028839668115 -921.460392969430 -0.000950864958 -921.460656323655 -0.000263354225 -921.460686327426 -0.000030003770 -921.460695345937 -0.000009018511 -921.460696147636 -0.000000801699 -921.460696238787 -0.000000091151 -921.460696248969 -0.000000010182 -921.460696251107 -0.000000002138 -921.460696251179 -0.000000000072 -921.460696251214 -0.000000000035 -921.460696251 16 8.908784072369e+02 -4.488623072884e+03 1.503729735499e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=245585383. IVT= 152503 IEndB= 152503 NGot= 402653184 MDV= 161698197 LenX= 161698197 LenY= 161654075 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= 21945 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652661 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=245442348. 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= 21945 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.75D-15 1.04D-09 XBig12= 4.32D+02 9.12D+00. AX will form 96 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.75D-15 1.04D-09 XBig12= 9.01D+01 1.74D+00. 93 vectors produced by pass 2 Test12= 9.75D-15 1.04D-09 XBig12= 8.41D-01 1.66D-01. 93 vectors produced by pass 3 Test12= 9.75D-15 1.04D-09 XBig12= 8.02D-04 3.22D-03. 75 vectors produced by pass 4 Test12= 9.75D-15 1.04D-09 XBig12= 9.43D-08 4.27D-05. 8 vectors produced by pass 5 Test12= 9.75D-15 1.04D-09 XBig12= 8.78D-12 3.50D-07. 2 vectors produced by pass 6 Test12= 9.75D-15 1.04D-09 XBig12= 2.36D-15 5.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 460 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 297.207 41.593 181.680 -7.682 19.495 137.775 449.803 104.221 368.244 -12.342 70.295 257.883 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2095.800S 2018-04-12T16:40:03.000+02:00 -76.43855 -18.71866 -10.00538 -10.00268 -9.96932 -9.94134 -9.94019 -9.93395 -9.93056 -9.92893 -9.92835 -9.92565 -9.92433 -9.92431 -6.41420 -4.63048 -4.62973 -4.62927 -0.86083 -0.82223 -0.80849 -0.76287 -0.76062 -0.73221 -0.72055 -0.69675 -0.69434 -0.67527 -0.64142 -0.59400 -0.57064 -0.54491 -0.53788 -0.51908 -0.47677 -0.46553 -0.45824 -0.44703 -0.42703 -0.42339 -0.41158 -0.39837 -0.39439 -0.38409 -0.38152 -0.37981 -0.37271 -0.35182 -0.34684 -0.34180 -0.33500 -0.32766 -0.31870 -0.31505 -0.30640 -0.27846 -0.27424 -0.27125 -0.26479 -0.26254 -0.25800 -0.24609 -0.22345 -0.21145 -0.20644 -0.11000 -0.06310 -0.05805 -0.05633 -0.05063 -0.00636 0.00780 0.01140 0.02407 0.03068 0.03244 0.03458 0.04031 0.04225 0.04820 0.04966 0.05173 0.05784 0.07313 0.07716 0.08387 0.09642 0.10027 0.10384 0.12250 0.13611 0.14258 0.14554 0.15176 0.15696 0.16060 0.16293 0.16859 0.17730 0.18734 0.19051 0.20291 0.20695 0.21251 0.22223 0.23625 0.24514 0.25418 0.26547 0.27658 0.28681 0.29132 0.29516 0.30455 0.31099 0.31764 0.32294 0.33313 0.34109 0.34274 0.34614 0.35394 0.35747 0.36434 0.36875 0.38296 0.38796 0.39141 0.39806 0.40626 0.40693 0.41279 0.41492 0.42315 0.42870 0.43346 0.43886 0.44521 0.45303 0.45754 0.46935 0.48644 0.49054 0.49582 0.49794 0.52343 0.52791 0.54297 0.55899 0.59904 0.61068 0.62788 0.64335 0.67266 0.69561 0.72924 0.74521 0.74908 0.76484 0.77395 0.79968 0.80584 0.87501 0.90370 0.90907 0.91833 0.92489 0.94762 0.96676 0.98404 0.99028 1.02737 1.04024 1.05749 1.07681 1.09425 1.12057 1.13406 1.14453 1.15347 1.18670 1.21585 1.23022 1.25331 1.32776 1.37103 1.44979 1.55236 4.74395 4.76997 4.84052 5.82831 6.37136 7.27830 7.43782 22.29954 22.41515 22.49384 22.53869 22.55078 22.57013 22.59763 22.60884 22.62565 22.66256 22.67618 22.76134 41.52810 166.76361 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 Br Br Br P O 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 -0.007708 0.031888 0.007523 1.089385 -0.652148 -0.707639 -0.691568 -0.431222 -0.456127 -0.750186 -0.521904 0.512200 -0.400745 -0.394792 -0.182080 -0.184841 -0.213879 0.294747 0.321894 0.320856 0.279097 0.357594 0.351333 0.288456 0.272214 0.262959 0.217354 0.249223 0.236290 0.251416 0.250412 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 Br Br Br P O C C C C C C C C C C C C -0.007708 0.031888 0.007523 1.089385 -0.652148 -0.090998 -0.091615 -0.073628 -0.104793 -0.189517 -0.041592 0.512200 -0.151521 -0.158502 0.069337 0.065571 -0.213879 0.00000 -4.56027480e-01 1.19855769e+00 3.48946636e-01 2.97206977e+02 4.15929408e+01 1.81679974e+02 -7.68185925e+00 1.94947634e+01 1.37774526e+02 -10.2542 -8.0531 -3.0150 0.0008 0.0012 0.0015 6.4397 11.3196 19.5500 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -3.4007 10.3026 19.3870 37.0732 44.5059 66.2751 88.3072 116.4701 145.6826 156.2711 180.7814 196.1257 209.8530 248.6661 263.2524 291.1748 312.8124 337.3393 350.7361 358.3309 405.6610 485.8095 500.5810 509.8290 566.1793 584.7608 608.0166 625.5947 642.6430 682.5023 728.7259 752.3513 778.4244 799.7311 834.0411 838.7077 845.6393 865.1345 875.8868 945.1297 954.6950 971.5222 978.5134 995.5488 1006.6281 1013.3880 1060.4460 1070.4356 1095.8833 1111.9832 1123.9888 1139.0040 1160.2912 1176.2711 1186.8840 1203.6154 1215.7271 1225.4092 1236.2504 1272.4491 1277.9832 1299.4542 1300.2227 1331.1415 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