Gaussian 09 GINC-KIMIK2079 CBGUSER 000267816 EM64L-G09RevD.01 2-Mar-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 334.0387999999998 0 1 AuxInfo=1/0/N:16,14,20,18,13,17,12,11,15,19,10,1,8,9,7,5,4,3,6,2/CRV:1.3,3.3,4.3,6.3,9.3,10.3,14.2,19.1/rA:32BrOOOOO1NNN2CCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s2s7;s3s10;s4s11;s2s12;s5s13;s7s8;s7;s15;s1s16s17;s6s9s17;s8s9;s10;s11;s12;s13;s14;s14;s16;s3;s4;s8;s5;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12237.inp" -scrdir="/scratch/" chk=000267816.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 000267816 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 79 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 20 18 10 13 11 28 12 29 14 31 19 10 15 16 15 20 30 19 20 11 21 12 22 13 23 14 24 25 26 17 18 27 18 19 32 1.8669 1.4349 1.4579 1.4265 0.9882 1.4039 1.0037 1.4408 0.982 1.2031 1.4783 1.4003 1.4246 1.3983 1.4337 1.0212 1.4602 1.2947 1.556 1.1211 1.5577 1.1125 1.5516 1.1174 1.5365 1.1114 1.1064 1.1061 1.4135 1.3848 1.0759 1.4293 1.4647 1.1021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 12 14 10 10 15 15 15 20 19 2 2 2 7 7 11 3 3 3 10 10 12 4 4 4 11 11 13 2 2 2 12 12 14 5 5 5 13 13 25 7 7 8 7 7 18 15 15 18 1 1 16 6 6 9 8 8 9 2 3 4 5 7 7 7 8 8 8 9 10 10 10 10 10 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 13 28 29 31 15 16 16 20 30 30 20 7 11 21 11 21 21 10 12 22 12 22 22 11 13 23 13 23 23 12 14 24 14 24 24 13 25 26 25 26 26 8 17 17 18 27 27 18 19 19 16 17 17 9 17 17 9 32 32 110.5966 110.1252 112.8126 110.1722 125.6621 126.6173 107.7141 115.1318 121.4581 123.3872 124.2401 108.3877 107.2836 105.3512 111.3654 110.525 113.5722 104.4633 113.9282 108.5068 103.9241 114.8232 111.1199 110.7494 117.2647 103.9408 102.6762 110.7256 111.6247 104.3313 106.9278 103.8052 115.6094 113.1138 111.8221 104.9605 109.3815 109.7402 112.4617 110.9199 109.2801 128.4424 108.8714 122.6856 107.9399 121.1997 130.83 106.4691 120.8785 132.6505 125.702 125.2986 108.9989 119.4319 127.6705 112.8972 124.159 114.0696 121.7707 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 10 10 10 28 28 28 29 29 29 31 31 31 15 15 15 16 16 16 10 10 16 16 10 10 15 15 20 20 30 30 15 15 30 30 20 20 19 19 2 2 2 7 7 7 21 21 21 3 3 3 10 10 10 22 22 22 4 4 4 11 11 11 23 23 23 2 2 2 12 12 12 24 24 24 7 7 8 8 7 7 27 27 15 15 19 19 15 15 18 18 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 10 10 10 13 13 13 11 11 11 12 12 12 14 14 14 10 10 10 10 10 10 15 15 15 15 16 16 16 16 15 15 15 15 20 20 20 20 19 19 20 20 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 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 7 11 21 12 14 24 10 12 22 11 13 23 13 25 26 2 11 21 2 11 21 8 17 8 17 18 27 18 27 7 17 7 17 9 32 9 32 6 17 8 32 3 12 22 3 12 22 3 12 22 4 13 23 4 13 23 4 13 23 2 14 24 2 14 24 2 14 24 5 25 26 5 25 26 5 25 26 18 19 18 19 1 17 1 17 1 16 1 16 6 9 6 9 109.5767 -10.7881 -132.1024 28.2581 -94.7035 146.9433 163.063 50.3365 -74.012 -96.393 20.9449 144.6622 175.3508 -63.7699 56.1055 -174.1343 -56.3442 70.8833 6.9043 124.6944 -108.0781 0.3104 -179.9656 179.4353 -0.8407 179.83 1.6315 0.7158 -177.4827 -179.5492 0.761 -1.2361 179.0741 -1.0217 179.2822 -179.2983 1.0056 -179.5606 0.2258 0.5356 -179.7908 -130.73 -11.0276 110.5529 110.8152 -129.4824 -7.9018 -14.7374 104.9649 -133.4545 -94.1764 139.856 20.5829 152.7741 26.8065 -92.4667 28.7572 -97.2105 143.5164 -155.1347 -38.0239 92.7281 -33.5045 83.6064 -145.6416 85.1393 -157.7498 -26.9979 175.8143 56.987 -65.7337 60.1683 -58.659 178.6203 -71.1969 169.9757 47.255 0.6393 -179.7976 -179.6175 -0.0544 179.4571 -0.3209 -2.5795 177.6425 -179.9694 -0.1904 0.5405 -179.6805 179.313 -0.4519 -1.2567 178.9783 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 192 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10296 NPrTT= 52767 LenC2= 9322 LenP2D= 30652. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 225 RedAO= T EigKep= 1.05D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00452 0.00590 0.00814 0.01124 0.01148 0.01200 0.01282 0.01502 0.01586 0.01651 0.01791 0.01826 0.01896 0.01991 0.02085 0.02182 0.03142 0.03477 0.03869 0.04611 0.05041 0.05164 0.05445 0.05684 0.05817 0.05975 0.06174 0.06477 0.06730 0.06931 0.07865 0.08422 0.10761 0.10942 0.13293 0.13655 0.15073 0.15835 0.15959 0.15984 0.16282 0.16914 0.17828 0.18532 0.18905 0.20392 0.20701 0.22309 0.22569 0.24180 0.24400 0.24940 0.24990 0.25048 0.25904 0.26214 0.26899 0.28185 0.31573 0.31654 0.31881 0.32430 0.32491 0.32969 0.33015 0.33450 0.34336 0.35238 0.35661 0.36581 0.37165 0.37697 0.37815 0.38589 0.39390 0.40468 0.41565 0.43052 0.43882 0.44281 0.44724 0.46141 0.47102 0.49813 0.51016 0.52245 0.61421 0.64160 0.93224 RFO step: Lambda=-1.10159405D-06. 1 2 3 0.00193392 0.00000148 0.00000000 0.00000105 0.00000014 0.00000014 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 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 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 3.63665 2.78701 2.82182 2.76808 1.87327 2.73626 1.90000 2.79563 1.86542 2.38273 2.78830 2.62458 2.67899 2.62109 2.64470 1.95822 2.74807 2.48800 2.92266 2.09259 2.92299 2.09490 2.93547 2.09269 2.91710 2.08060 2.09393 2.08907 2.67114 2.63144 2.05016 2.72875 2.78678 2.07302 1.90779 1.89694 1.89212 1.94647 2.18536 2.20621 1.88339 2.02453 2.12008 2.13809 2.11634 1.90436 1.85442 1.88542 1.97430 1.91776 1.92451 1.91219 1.98618 1.91606 1.80160 1.93673 1.90879 1.95262 2.05793 1.88041 1.77338 1.89150 1.90140 1.80942 1.90237 1.86000 2.00266 1.96159 1.91853 1.84476 1.93310 1.93683 1.93930 1.90853 1.90108 2.22550 1.92054 2.13712 1.88139 2.10717 2.29462 1.83663 2.09128 2.35527 2.16544 2.21525 1.90249 2.10305 2.18007 2.00006 2.19680 2.00131 2.08508 2.14171 0.00777 -2.05718 0.41214 -1.72831 2.48518 2.89015 0.88367 -1.26205 -1.85192 0.19467 2.35399 2.94481 -1.23626 0.87754 -3.01205 -0.95201 1.20700 0.28390 2.34395 -1.78023 0.09955 -3.03443 3.11072 -0.02325 3.03357 -0.10384 0.02438 -3.11303 -3.13671 -0.00360 0.03780 -3.11227 -0.00659 3.13399 3.10171 -0.04089 -3.12544 0.01472 0.00029 -3.14025 -2.54733 -0.42569 1.61729 1.64692 -2.51462 -0.47165 -0.50838 1.61327 -2.62695 -1.34089 2.73122 0.72981 2.87138 0.66031 -1.34110 0.80880 -1.40228 2.87950 -2.79988 -0.72728 1.48164 -0.65953 1.41307 -2.66119 1.33453 -2.87606 -0.66713 3.05823 0.96018 -1.13893 1.03859 -1.05947 3.12461 -1.19229 2.99283 0.89373 0.01288 -3.12961 -3.12155 0.01914 3.12264 -0.01651 -0.02376 3.12028 -3.13653 0.00253 0.00617 -3.13796 3.11634 -0.02375 -0.02648 3.11662 -0.00004 -0.00011 -0.00006 -0.00008 0.00002 0.00001 -0.00010 -0.00011 -0.00003 -0.00015 -0.00014 -0.00014 0.00001 0.00006 0.00003 -0.00012 0.00006 0.00004 -0.00016 -0.00002 -0.00002 0.00000 -0.00001 -0.00004 -0.00012 0.00001 0.00001 0.00001 -0.00007 0.00005 0.00000 0.00004 0.00003 -0.00003 -0.00001 -0.00005 0.00009 -0.00007 -0.00023 0.00015 0.00009 -0.00003 -0.00004 0.00007 0.00008 0.00011 0.00003 0.00001 -0.00019 0.00002 0.00003 -0.00006 0.00002 0.00001 0.00001 -0.00001 0.00002 0.00008 -0.00002 -0.00003 -0.00005 -0.00001 0.00003 0.00001 0.00002 0.00000 -0.00008 0.00002 0.00004 -0.00022 0.00001 0.00013 0.00009 0.00003 -0.00004 -0.00008 0.00000 0.00008 -0.00009 0.00006 0.00003 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00004 -0.00004 -0.00007 0.00003 0.00005 -0.00010 0.00004 -0.00001 -0.00003 0.00005 0.00000 0.00004 0.00004 0.00000 -0.00006 -0.00007 -0.00007 0.00001 -0.00001 0.00004 0.00007 0.00007 -0.00002 0.00006 0.00006 -0.00003 0.00002 0.00000 0.00005 0.00002 -0.00005 -0.00002 -0.00004 0.00000 0.00002 0.00004 0.00002 0.00005 -0.00002 -0.00001 -0.00003 -0.00002 -0.00006 0.00006 -0.00004 -0.00004 -0.00004 -0.00004 -0.00001 -0.00009 -0.00009 -0.00006 0.00000 0.00001 0.00003 -0.00006 -0.00005 -0.00006 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00004 -0.00003 0.00003 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00007 0.00000 -0.00003 -0.00004 0.00003 0.00000 -0.00004 0.00003 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00002 0.00004 -0.00003 0.00000 0.00000 -0.00003 -0.00001 -0.00003 0.00009 -0.00004 0.00009 -0.00003 0.00000 -0.00011 0.00000 -0.00020 0.00000 -0.00007 -0.00006 0.00005 0.00002 -0.00007 -0.00003 -0.00007 -0.00003 0.00009 -0.00002 -0.00001 -0.00011 -0.00002 -0.00005 -0.00003 0.00003 0.00004 0.00001 -0.00002 -0.00006 -0.00004 0.00003 0.00002 -0.00006 0.00005 0.00001 0.00000 0.00013 -0.00001 -0.00021 0.00005 -0.00031 -0.00024 -0.00017 0.00023 0.00007 -0.00007 0.00001 0.00005 0.00012 0.00030 0.00017 -0.00006 -0.00037 -0.00003 0.00000 -0.00013 0.00017 0.00007 0.00000 -0.00011 -0.00001 0.00018 -0.00011 -0.00003 -0.00014 0.00002 0.00010 -0.00011 -0.00003 -0.00003 -0.00012 0.00000 0.00026 0.00010 -0.00001 -0.00001 -0.00007 0.00008 -0.00008 -0.00009 0.00000 0.00009 -0.00007 0.00003 0.00003 0.00000 -0.00006 0.00006 -0.00002 0.00000 0.00001 0.00005 0.00000 -0.00006 -0.00003 0.00004 0.00000 -0.00151 -0.00135 -0.00141 0.00132 0.00153 0.00125 0.00024 0.00023 0.00007 0.00170 0.00157 0.00159 0.00090 0.00086 0.00075 0.00113 0.00132 0.00104 -0.00012 0.00007 -0.00021 -0.00034 -0.00011 0.00073 0.00096 0.00013 0.00089 -0.00092 -0.00016 0.00082 0.00057 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-0.00231 -0.00234 0.00010 0.00006 0.00020 0.00152 0.00157 0.00123 0.00222 0.00226 0.00192 0.00119 0.00043 0.00060 -0.00016 -0.00100 -0.00059 -0.00038 0.00002 0.00000 0.00085 -0.00012 0.00073 -0.00061 -0.00019 -0.00050 -0.00008 -0.00187 0.00072 -0.00020 -0.00063 -0.00039 -0.00054 -0.00035 -0.00053 -0.00069 -0.00050 -0.00019 -0.00035 -0.00016 -0.00036 -0.00045 -0.00057 -0.00004 -0.00013 -0.00025 -0.00031 -0.00039 -0.00052 0.00069 0.00067 0.00063 0.00076 0.00074 0.00069 0.00084 0.00082 0.00077 -0.00029 0.00003 -0.00021 -0.00034 -0.00002 -0.00026 -0.00038 -0.00006 -0.00030 0.00061 0.00040 -0.00010 -0.00032 0.00002 0.00077 -0.00045 0.00030 -0.00007 -0.00085 0.00020 -0.00059 0.00226 -0.00047 0.00197 -0.00076 3.63650 2.78685 2.82172 2.76813 1.87328 2.73626 1.89996 2.79542 1.86537 2.38266 2.78822 2.62452 2.67903 2.62108 2.64478 1.95810 2.74821 2.48804 2.92246 2.09260 2.92292 2.09487 2.93559 2.09266 2.91700 2.08066 2.09391 2.08907 2.67112 2.63145 2.05014 2.72876 2.78669 2.07300 1.90797 1.89677 1.89258 1.94649 2.18518 2.20624 1.88347 2.02454 2.11992 2.13823 2.11641 1.90454 1.85442 1.88564 1.97418 1.91764 1.92439 1.91193 1.98615 1.91607 1.80162 1.93692 1.90887 1.95260 2.05795 1.88024 1.77348 1.89151 1.90147 1.80950 1.90232 1.85998 2.00264 1.96168 1.91846 1.84428 1.93295 1.93711 1.93957 1.90856 1.90112 2.22549 1.92050 2.13718 1.88132 2.10726 2.29459 1.83666 2.09129 2.35523 2.16545 2.21522 1.90250 2.10300 2.18017 2.00002 2.19669 2.00132 2.08518 2.14268 0.00879 -2.05612 0.41103 -1.72940 2.48421 2.89099 0.88467 -1.26115 -1.85437 0.19236 2.35165 2.94492 -1.23620 0.87774 -3.01053 -0.95044 1.20822 0.28613 2.34621 -1.77830 0.10074 -3.03400 3.11133 -0.02341 3.03256 -0.10443 0.02399 -3.11300 -3.13671 -0.00275 0.03769 -3.11154 -0.00720 3.13380 3.10122 -0.04097 -3.12731 0.01544 0.00009 -3.14088 -2.54772 -0.42623 1.61693 1.64639 -2.51531 -0.47215 -0.50857 1.61292 -2.62710 -1.34125 2.73077 0.72924 2.87134 0.66018 -1.34135 0.80849 -1.40267 2.87899 -2.79919 -0.72661 1.48227 -0.65877 1.41381 -2.66050 1.33537 -2.87524 -0.66636 3.05794 0.96021 -1.13914 1.03825 -1.05948 3.12436 -1.19268 2.99277 0.89343 0.01349 -3.12921 -3.12166 0.01882 3.12265 -0.01574 -0.02421 3.12058 -3.13659 0.00168 0.00636 -3.13855 3.11860 -0.02421 -0.02451 3.11587 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000234 0.000059 0.007150 0.001934 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.398201e-06 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 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 20 18 10 13 11 28 12 29 14 31 19 10 15 16 15 20 30 19 20 11 21 12 22 13 23 14 24 25 26 17 18 27 18 19 32 1.9244 1.4748 1.4932 1.4648 0.9913 1.448 1.0054 1.4794 0.9871 1.2609 1.4755 1.3889 1.4177 1.387 1.3995 1.0362 1.4542 1.3166 1.5466 1.1074 1.5468 1.1086 1.5534 1.1074 1.5437 1.101 1.1081 1.1055 1.4135 1.3925 1.0849 1.444 1.4747 1.097 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0001|-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 10 11 12 14 10 10 15 15 15 20 19 2 2 2 7 7 11 3 3 3 10 10 12 4 4 4 11 11 13 2 2 2 12 12 14 5 5 5 13 13 25 7 7 8 7 7 18 15 15 18 1 1 16 6 6 9 8 8 9 2 3 4 5 7 7 7 8 8 8 9 10 10 10 10 10 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 13 28 29 31 15 16 16 20 30 30 20 7 11 21 11 21 21 10 12 22 12 22 22 11 13 23 13 23 23 12 14 24 14 24 24 13 25 26 25 26 26 8 17 17 18 27 27 18 19 19 16 17 17 9 17 17 9 32 32 109.3082 108.6869 108.4104 111.5243 125.212 126.4064 107.9102 115.9969 121.4715 122.5033 121.2576 109.112 106.2506 108.0268 113.1189 109.8798 110.2665 109.5604 113.7995 109.7821 103.224 110.9663 109.3656 111.8767 117.9105 107.7393 101.6071 108.375 108.9422 103.672 108.9978 106.5703 114.7442 112.3907 109.9239 105.6971 110.7582 110.972 111.1137 109.3509 108.9237 127.5116 110.0389 122.4481 107.7958 120.7319 131.4718 105.2313 119.8218 134.9469 124.0706 126.9245 109.0047 120.4961 124.909 114.5949 125.8675 114.6665 119.466 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 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 13 13 13 10 10 10 28 28 28 29 29 29 31 31 31 15 15 15 16 16 16 10 10 16 16 10 10 15 15 20 20 30 30 15 15 30 30 20 20 19 19 2 2 2 7 7 7 21 21 21 3 3 3 10 10 10 22 22 22 4 4 4 11 11 11 23 23 23 2 2 2 12 12 12 24 24 24 7 7 8 8 7 7 27 27 15 15 19 19 15 15 18 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 10 10 10 13 13 13 11 11 11 12 12 12 14 14 14 10 10 10 10 10 10 15 15 15 15 16 16 16 16 15 15 15 15 20 20 20 20 19 19 20 20 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 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 7 11 21 12 14 24 10 12 22 11 13 23 13 25 26 2 11 21 2 11 21 8 17 8 17 18 27 18 27 7 17 7 17 9 32 9 32 6 17 8 32 3 12 22 3 12 22 3 12 22 4 13 23 4 13 23 4 13 23 2 14 24 2 14 24 2 14 24 5 25 26 5 25 26 5 25 26 18 19 18 19 1 17 1 17 1 16 1 16 6 9 6 122.7108 0.4454 -117.8676 23.614 -99.0246 142.3905 165.5936 50.6303 -72.3103 -106.1071 11.1538 134.8737 168.7254 -70.8323 50.2796 -172.578 -54.5462 69.1559 16.2666 134.2984 -101.9995 5.7036 -173.8599 178.2313 -1.3322 173.8106 -5.9495 1.3968 -178.3633 -179.7204 -0.2063 2.166 -178.3199 -0.3774 179.5646 177.7149 -2.3431 -179.0745 0.8433 0.0164 -179.9231 -145.9513 -24.39 92.6636 94.3616 -144.0772 -27.0236 -29.1278 92.4334 -150.513 -76.8274 156.4872 41.8152 164.5182 37.8329 -76.8391 46.3408 -80.3445 164.9835 -160.4216 -41.6703 84.8917 -37.7881 80.9632 -152.4749 76.4629 -164.7859 -38.2239 175.2239 55.0141 -65.2557 59.5068 -60.703 179.0272 -68.3134 171.4768 51.207 0.7379 -179.3135 -178.8518 1.0968 178.9139 -0.9459 -1.3614 178.7789 -179.7097 0.1449 0.3533 -179.7921 178.5532 -1.3605 -1.5169 -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 = -0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 0 334.0387999999998 AuxInfo=1/0/N:16,14,20,18,13,17,12,11,15,19,10,1,8,9,7,5,4,3,6,2/CRV:1.3,3.3,4.3,6.3,9.3,10.3,14.2,19.1/rA:32BrOOOOO1NNN2CCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s2s7;s3s10;s4s11;s2s12;s5s13;s7s8;s7;s15;s1s16s17;s6s9s17;s8s9;s10;s11;s12;s13;s14;s14;s16;s3;s4;s8;s5;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.629109 0.000000 7.369079 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1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.21181 0.80828 1.32078 0.98771 1.36759 0.45590 0.21328 0.52535 0.02736 0.01556 0.02279 1.13234 0.85937 0.94335 0.90749 1.02855 1.23667 1.16980 0.21500 0.40015 0.35620 1.13227 0.85954 0.93852 0.91424 1.25479 0.98095 1.23132 0.48069 0.23213 0.43937 1.13221 0.85959 0.93551 0.89616 1.31183 1.15363 1.01771 0.50733 0.35920 0.26197 1.13227 0.85959 0.93603 0.91165 1.20634 1.14743 1.11303 0.44176 0.39164 0.33589 1.13244 0.85920 0.97447 0.83609 1.16040 1.20289 1.04710 0.29037 0.30933 0.35444 1.15920 0.83097 0.82662 0.70480 0.98445 0.97741 1.12125 0.12480 0.12067 0.35508 1.15913 0.83114 0.82394 0.75072 1.01255 0.98281 1.12453 0.17710 0.14610 0.40068 1.15974 0.83036 0.88818 0.71076 1.10808 0.93065 0.89952 0.26196 -0.08093 0.29999 1.17447 0.81400 0.75159 0.57828 0.74919 0.84471 0.93448 0.01727 0.11645 0.13291 1.17442 0.81401 0.74832 0.55587 0.91389 0.72857 0.92112 0.08602 -0.00643 0.19462 1.17441 0.81401 0.74097 0.59601 0.87731 0.91879 0.77142 0.10392 0.21175 0.02167 1.17445 0.81394 0.74910 0.56337 0.84055 0.89528 0.81494 0.10537 0.00640 0.11905 1.17439 0.81418 0.74894 0.62039 0.85179 0.93879 0.81082 0.13499 0.17769 0.11423 1.17425 0.81412 0.75704 0.22118 0.85921 0.86961 0.86132 0.00320 -0.02920 0.15364 1.17431 0.81420 0.75242 0.46734 0.94471 0.77999 0.88396 0.05248 0.06354 0.22300 1.17421 0.81395 0.74410 0.43382 0.90801 0.87659 0.87588 0.00383 -0.17243 0.17725 1.17429 0.81397 0.72055 0.81434 0.90367 0.82677 0.87851 0.10397 -0.10988 0.26466 1.17444 0.81393 0.78857 0.24534 0.89411 0.85267 0.78544 0.16534 0.08770 0.17626 1.17448 0.81427 0.78164 0.43013 0.79878 0.96697 0.78580 0.16553 0.12878 0.19104 0.50487 0.20698 0.51090 0.21784 0.50898 0.21942 0.51196 0.22012 0.51618 0.23859 0.51521 0.24960 0.51161 0.19359 0.48064 0.14710 0.45723 0.15884 0.48083 0.16529 0.48451 0.13968 0.51016 0.25066 9.6123 2.4740 -0.4016 9.9337 -159.5961 -111.4198 -126.1795 -19.3766 -6.1074 3.1032 -27.1976 20.9787 6.2190 -19.3766 -6.1074 3.1032 143.4070 117.1661 -53.1261 32.9518 31.8312 28.8993 3.7846 21.1309 -33.3420 24.6669 -6187.4295 -2230.4490 -662.8852 -608.4848 38.8100 -437.5029 158.1527 37.5292 247.9123 -1188.2871 -1002.7672 -502.4897 147.8706 -11.0003 -188.0525 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 0 334.0387999999998 AuxInfo=1/0/N:16,14,20,18,13,17,12,11,15,19,10,1,8,9,7,5,4,3,6,2/CRV:1.3,3.3,4.3,6.3,9.3,10.3,14.2,19.1/rA:32BrOOOOO1NNN2CCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s2s7;s3s10;s4s11;s2s12;s5s13;s7s8;s7;s15;s1s16s17;s6s9s17;s8s9;s10;s11;s12;s13;s14;s14;s16;s3;s4;s8;s5;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.696239 0.000000 7.350888 3.626248 0.000000 8.533580 3.730743 3.154282 0.000000 7.833348 3.732902 5.131605 2.661481 0.000000 3.500615 7.068949 6.901890 8.936290 9.078244 0.000000 4.135016 2.403583 3.298011 4.811456 5.120299 4.723464 0.000000 5.425198 4.501683 2.839463 5.452712 6.576056 4.152877 2.489745 0.000000 5.104190 6.517414 5.218425 7.678777 8.469709 2.359156 4.164959 2.418936 0.000000 5.490981 1.474824 2.460610 3.731720 4.445990 6.131076 1.475506 3.088162 5.242965 0.000000 6.547473 2.417374 1.464805 2.481569 3.854174 6.716638 2.522128 3.145210 5.460303 1.546603 0.000000 7.535090 2.395685 2.523248 1.447967 2.951088 8.141251 3.683416 4.688003 6.999071 2.424665 1.546777 0.000000 6.789789 1.493244 3.722386 2.572026 2.409807 8.054686 3.473312 5.223726 7.349611 2.420999 2.402578 1.553384 0.000000 6.465846 2.472533 4.585320 3.033403 1.479383 7.907345 3.829207 5.623618 7.464444 3.297319 3.146036 2.608307 1.543663 0.000000 4.153663 3.738839 3.412990 5.506956 6.094914 3.676105 1.388869 1.387022 2.784703 2.543486 3.123059 4.562199 4.670993 4.932446 0.000000 2.940234 2.833701 4.695287 5.795820 5.492834 4.511592 1.417660 3.622558 4.685287 2.582604 3.760666 4.667202 4.010195 4.063340 2.269298 0.000000 3.021162 4.656408 4.819527 6.728492 6.935808 2.427506 2.296162 2.454722 2.464668 3.717556 4.436902 5.804169 5.675507 5.696306 1.413507 2.309491 0.000000 1.924432 4.196238 5.434175 6.850254 6.579269 3.216520 2.270567 3.606769 3.886533 3.700217 4.709229 5.824373 5.311237 5.211350 2.270589 1.392498 1.443991 0.000000 3.675374 6.077573 5.649885 7.798491 8.157372 1.260888 3.681966 2.893213 1.454216 5.018177 5.533605 6.996203 7.032895 7.010205 2.499199 3.769663 1.474699 2.696025 0.000000 5.733002 5.863962 4.026157 6.667740 7.782819 3.550424 3.697078 1.399513 1.316594 4.473081 4.482544 6.026788 6.588039 6.869598 2.363086 4.586322 2.759628 4.167221 2.415594 0.000000 5.976947 2.100507 2.517645 4.309196 5.348654 6.450359 2.124751 3.250094 5.424539 1.107353 2.191959 2.948894 3.134315 4.262986 2.927274 3.183551 4.115461 4.202889 5.318744 4.585111 0.000000 6.253661 2.960281 2.115124 2.642084 3.602594 6.299622 2.602672 3.063036 5.130254 2.201794 1.108574 2.181431 2.799009 2.967155 2.994995 3.712220 4.158847 4.481993 5.169761 4.261336 3.071970 0.000000 8.169693 2.761294 2.643147 2.073661 3.830239 8.741471 4.209468 5.094463 7.488558 2.777006 2.167671 1.107404 2.180863 3.527733 5.077526 5.237630 6.381131 6.430268 7.562522 6.439808 2.884778 3.073233 0.000000 7.518230 2.092783 4.535795 3.076858 2.718187 9.022551 4.387579 6.213370 8.367765 3.262607 3.359205 2.219950 1.101006 2.180241 5.647832 4.793322 6.627419 6.151944 8.020316 7.596453 3.746971 3.866292 2.428481 0.000000 5.781560 2.699615 4.295962 3.285320 2.139707 6.968360 3.262881 4.886024 6.552933 3.089937 2.880360 2.890540 2.200676 1.108058 4.180193 3.519368 4.858615 4.484108 6.093993 6.035618 4.172168 2.368008 3.929761 3.103115 0.000000 6.226043 2.754945 5.514654 4.078422 2.140412 8.139697 4.218365 6.301134 7.991546 3.857448 4.056695 3.546144 2.176213 1.105487 5.418380 4.088345 5.987484 5.244779 7.355419 7.527419 4.773695 3.921775 4.334547 2.455301 1.801225 0.000000 3.283467 2.530142 5.221203 5.854149 5.206445 5.474172 2.181439 4.596031 5.769846 2.861269 4.115343 4.685296 3.705719 3.729065 3.291815 1.084897 3.377358 2.262079 4.820494 5.639218 3.459208 4.162800 5.220067 4.303399 3.431537 3.499057 0.000000 8.200723 4.295944 0.991292 2.810447 5.122700 7.645492 4.185360 3.584967 5.858260 3.308712 2.014640 2.643938 4.072136 4.859809 4.270084 5.559807 5.650858 6.296424 6.399501 4.625950 3.426917 2.455585 2.739412 4.824411 4.623100 5.877573 6.049199 0.000000 8.466757 3.879149 3.963377 1.005436 1.769288 9.111745 5.064253 5.953595 8.055723 4.131802 3.035536 2.006758 2.537323 2.509617 5.839874 5.859066 6.936533 6.916670 8.044669 7.152062 4.869488 2.938434 2.804403 2.994095 2.853437 3.515950 5.816338 3.697826 0.000000 6.273261 4.306459 1.898692 4.756880 6.239928 5.187988 2.782525 1.036244 3.347545 2.852558 2.563151 4.055127 4.850725 5.427488 2.120938 4.117420 3.395343 4.387499 3.928865 2.142663 2.911883 2.682854 4.353201 5.799630 4.814516 6.221167 4.963371 2.611827 5.382107 0.000000 8.003160 4.498407 5.967443 3.524058 0.987136 9.356372 5.717812 7.186683 8.908778 5.228178 4.677193 3.908342 3.291261 2.057816 6.643433 5.933013 7.345285 6.921207 8.523570 8.319282 6.190577 4.264297 4.814506 3.565411 2.506800 2.387987 5.618054 5.946628 2.563068 6.936881 0.000000 6.826364 6.571981 4.152820 6.912702 8.319466 4.443821 4.581945 2.107956 2.087521 5.129337 4.906584 6.406563 7.178471 7.537309 3.333353 5.595704 3.855738 5.255424 3.412976 1.096997 5.143099 4.733038 6.735275 8.170701 6.737604 8.287951 6.623618 4.582602 7.484490 2.417584 8.887763 0.000000 0.4096742 0.1627583 0.1260388 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= 218 218 219 220 220 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 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= 10296 NPrTT= 52767 LenC2= 9239 LenP2D= 30287. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 225 RedAO= T EigKep= 1.11D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 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= 218 218 218 218 218 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -978.527290282731 -977.775294428875 0.751995853855 -978.468594218738 -0.693299789863 -978.803397907629 -0.334803688890 -978.866489110823 -0.063091203195 -978.873536034106 -0.007046923282 -978.879039039086 -0.005503004981 -978.879768317336 -0.000729278249 -978.879809952259 -0.000041634923 -978.879815254995 -0.000005302736 -978.879816075806 -0.000000820811 -978.879816116445 -0.000000040639 -978.879816122774 -0.000000006329 -978.879816123919 -0.000000001146 -978.879816123963 -0.000000000044 -978.879816123975 -0.000000000012 -978.879816124 16 9.664334245133e+02 -5.491950958553e+03 1.943105058569e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=329172689. IVT= 173189 IEndB= 173189 NGot= 402653184 MDV= 79251971 LenX= 79251971 LenY= 79200905 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= 25425 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 3.78176899e+00 9.73331711e-01 -1.58010968e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 35 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.007249789 -0.023260636 0.002990260 0.001135157 -0.003903950 0.018766601 -0.004651186 0.028273110 -0.000135288 0.010710063 0.000611376 -0.035102302 0.014401330 -0.001249795 -0.019808921 -0.056422690 -0.060207596 -0.008098943 -0.014810921 -0.000749332 -0.003476470 -0.009918754 -0.010719241 -0.000089260 -0.013404091 0.000336193 -0.004630284 -0.008782331 -0.001131864 0.002616395 -0.000678940 -0.005537794 0.014245567 -0.002008998 0.000340334 0.007843064 0.007679378 -0.004109403 0.009887225 -0.001526953 -0.000298680 0.002731026 0.006275708 0.000901656 0.001795148 0.000810175 0.009531354 -0.001216434 -0.002487405 0.005608494 -0.001232827 0.006656684 0.012230135 -0.000852980 0.051072604 0.059115978 0.005620854 0.024625931 0.007033519 0.006884876 -0.001865028 -0.000659016 -0.012928831 0.003786034 -0.007905962 0.004212373 -0.009043306 -0.006088347 0.006024013 -0.001721737 -0.001602403 -0.009780316 -0.003820553 0.001896917 0.004440268 -0.002851121 0.002231567 0.004393353 0.005158730 -0.002174548 0.003406587 -0.000533974 0.002260955 -0.001820021 0.003501940 0.001578483 0.007496222 0.002895476 0.005287054 -0.000897719 0.002740704 -0.004749761 -0.004141915 0.000327866 -0.002888795 0.000858680 0.060207596 0.014378306 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -978.902010442887 -978.902056517575 -0.000046074688 -978.902055398512 0.000001119063 -978.902057090312 -0.000001691800 -978.902057127183 -0.000000036871 -978.902057151319 -0.000000024136 -978.902057153076 -0.000000001757 -978.902057153270 -0.000000000195 -978.902057153281 -0.000000000010 -978.902057153275 0.000000000005 -978.902057153 10 9.658011018555e+02 -5.450329723796e+03 1.922584226895e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=329172689. IVT= 173189 IEndB= 173189 NGot= 402653184 MDV= 79251971 LenX= 79251971 LenY= 79200905 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= 25425 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 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 -18.827672 -18.826602 -18.824916 -18.783379 -18.716959 -14.085122 -14.068974 -13.990413 -10.041734 -10.006901 -10.006247 -10.000402 -9.999966 -9.998846 -9.987953 -9.987517 -9.956680 -9.949476 -9.923311 -1.014435 -0.991713 -0.989219 -0.957458 -0.952437 -0.924334 -0.903965 -0.816557 -0.786396 -0.754283 -0.748311 -0.717243 -0.689740 -0.659257 -0.610186 -0.604617 -0.589153 -0.574076 -0.560850 -0.539799 -0.535925 -0.515290 -0.496291 -0.480702 -0.472257 -0.465022 -0.460722 -0.447252 -0.441120 -0.431819 -0.417910 -0.410184 -0.402555 -0.392929 -0.386370 -0.369691 -0.368258 -0.356443 -0.349634 -0.339020 -0.332837 -0.327971 -0.303638 -0.292363 -0.279796 -0.278477 -0.270535 -0.255902 -0.248250 -0.244660 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2.837118 2.806682 2.422507 2.899841 2.861516 2.594958 2.869551 2.980600 2.995815 2.873681 3.028665 2.912168 2.771897 2.900013 2.813860 2.903238 2.768469 3.031601 2.985359 2.824976 3.037854 3.162939 3.108074 3.246771 3.202852 3.698468 3.880765 4.324151 4.550964 4.782245 5.181567 5.137283 5.094404 3.573133 57.403943 57.414137 57.402146 57.405032 57.403583 57.402014 57.387731 57.399819 57.372779 57.393550 57.382946 80.073913 80.072818 80.070457 105.851077 105.847339 105.844006 105.844672 105.842119 9.658011018555D+02 PT4253.900S Fri Mar 2 04:00:12 2018 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 Br O O O O O N N N C C C C C C C C C C C H H H H H H H H H H H H 0.043595 -0.248909 -0.463814 -0.435141 -0.475623 -0.166733 -0.205267 -0.408713 -0.008298 -0.113350 -0.130420 -0.230243 -0.082444 -0.386203 0.315641 -0.155958 0.164785 -0.390865 0.016185 -0.237431 0.288154 0.271252 0.271600 0.267921 0.245230 0.235192 0.294799 0.372259 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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 -18.82767 -18.82660 -18.82492 -18.78338 -18.71696 -14.08512 -14.06897 -13.99041 -10.04173 -10.00690 -10.00625 -10.00040 -9.99997 -9.99885 -9.98795 -9.98752 -9.95668 -9.94948 -9.92331 -1.01443 -0.99171 -0.98922 -0.95746 -0.95244 -0.92433 -0.90397 -0.81656 -0.78640 -0.75428 -0.74831 -0.71724 -0.68974 -0.65926 -0.61019 -0.60462 -0.58915 -0.57408 -0.56085 -0.53980 -0.53592 -0.51529 -0.49629 -0.48070 -0.47226 -0.46502 -0.46072 -0.44725 -0.44112 -0.43182 -0.41791 -0.41018 -0.40255 -0.39293 -0.38637 -0.36969 -0.36826 -0.35644 -0.34963 -0.33902 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0.86098 -0.92520 0.16747 -0.36938 -0.31647 -0.62103 0.14620 0.35509 0.28706 0.12648 0.34074 0.42230 -0.37261 -0.39333 0.51770 0.93466 0.22148 -0.65672 0.10671 -0.39179 -0.64915 0.06101 0.51197 -0.27692 0.17223 -0.40816 -0.15250 -1.27566 0.87515 2.36840 -1.20211 1.04603 -1.44858 -0.87629 0.00085 0.52846 0.01027 -0.10738 -1.04578 -1.71752 -0.00431 -0.08568 0.13197 -0.08623 -0.11824 -0.20886 -0.41138 -0.17060 0.03095 -0.01358 -0.01459 -0.02220 0.01223 0.00565 0.00743 -0.00083 0.03130 0.04210 -0.06462 0.04540 -0.07950 -0.00300 -0.00112 -0.00710 -0.01539 -0.02134 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.21355 0.80069 1.29533 1.01523 1.35061 0.44745 0.25684 0.52314 0.02587 0.01634 0.02364 1.13243 0.85928 0.94910 0.92655 0.99321 1.21292 1.18987 0.21937 0.40068 0.38061 1.13229 0.85955 0.93660 0.92598 1.22424 0.99892 1.23116 0.47365 0.27355 0.43579 1.13229 0.85951 0.93951 0.91440 1.24740 1.16029 1.04662 0.45921 0.38674 0.30980 1.13228 0.85963 0.93391 0.91397 1.17661 1.14697 1.13183 0.42451 0.42021 0.36176 1.13254 0.85914 0.97685 0.86306 1.12903 1.18298 1.05439 0.29345 0.34724 0.37827 1.15917 0.83100 0.82656 0.69577 0.98075 0.99393 1.12040 0.10513 0.13768 0.35002 1.15910 0.83113 0.82590 0.74142 1.02080 1.00318 1.11077 0.16581 0.15546 0.38087 1.15981 0.83029 0.89256 0.73075 1.09036 0.92600 0.89787 0.21282 -0.02091 0.28971 1.17445 0.81405 0.74854 0.57131 0.74821 0.84130 0.93912 0.01141 0.11925 0.12303 1.17442 0.81401 0.74338 0.55148 0.89973 0.73426 0.92611 0.06670 0.01161 0.18554 1.17441 0.81400 0.73637 0.60136 0.84774 0.90966 0.80284 0.08351 0.17904 0.07011 1.17447 0.81398 0.74632 0.57769 0.82113 0.88907 0.82993 0.10114 0.02265 0.11850 1.17444 0.81419 0.74844 0.62146 0.82128 0.94024 0.81773 0.12784 0.17322 0.11055 1.17422 0.81412 0.75828 0.20714 0.87043 0.86640 0.86663 -0.01520 -0.02185 0.15648 1.17433 0.81421 0.75373 0.47047 0.93484 0.79347 0.87286 0.05113 0.08812 0.21786 1.17424 0.81396 0.74386 0.45752 0.90413 0.87305 0.86861 -0.02232 -0.13726 0.15378 1.17437 0.81400 0.72130 0.81379 0.88620 0.81362 0.86878 0.07269 -0.05155 0.23472 1.17451 0.81397 0.78607 0.28624 0.88087 0.83944 0.77411 0.15029 0.10108 0.18970 1.17445 0.81427 0.78063 0.42014 0.81623 0.95178 0.79470 0.16963 0.13626 0.19251 0.51085 0.20878 0.51213 0.22607 0.51316 0.21704 0.51568 0.21075 0.51388 0.25466 0.51359 0.24637 0.50684 0.20161 0.47357 0.13840 0.45555 0.15197 0.46592 0.15381 0.47826 0.13630 0.51280 0.24580 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 Br O O O O O N N N C C C C C C C C C C C H H H H H H H H H H H H 0.031304 -0.264021 -0.491721 -0.455769 -0.501686 -0.216944 -0.200431 -0.394449 -0.009258 -0.090672 -0.107229 -0.219045 -0.094870 -0.349383 0.323345 -0.171026 0.170450 -0.347913 0.003711 -0.250605 0.280370 0.261792 0.269798 0.273573 0.231468 0.240038 0.291551 0.388038 0.392482 0.380272 0.385435 0.241395 0.00000 4.87989926e+00 6.95332704e-01 -5.30224394e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 12.4035 1.7674 -1.3477 12.6010 -161.8168 -115.2544 -123.2806 -21.3554 -6.6331 4.5082 -28.3662 18.1962 10.1700 -21.3554 -6.6331 4.5082 268.4805 101.4895 -84.6047 38.9489 -4.6471 -9.1169 27.6163 22.9262 -41.7419 28.1605 -6874.3523 -2146.4380 -766.3912 -774.0260 111.3251 -484.6393 273.7205 188.8265 370.2425 -1302.1532 -1045.7200 -479.2461 247.8136 46.8340 -193.3988 0 -978.9020572 6.914E-9 7.859E-5 -21.0895786,13.5284329,7.5611456,-15.8771899,-4.9315786,3.3517678 C01 [X(C11H12Br1N3O5)] 4.8798993 0.6953327 -0.5302244 @ 0.000016306 0.000030953 -0.000009361 -0.000025397 0.000113344 -0.000140356 -0.000038756 -0.000071329 0.000135920 -0.000027850 -0.000175867 -0.000054028 -0.000057019 0.000132793 0.000067797 0.000075739 0.000145158 0.000101877 -0.000078663 0.000094636 -0.000039256 0.000134936 0.000172796 -0.000030620 0.000027344 0.000002111 0.000095120 0.000095516 -0.000087426 0.000067928 -0.000087016 0.000003296 0.000021201 -0.000070251 0.000067179 0.000032166 0.000068898 -0.000109062 -0.000015589 0.000013316 -0.000012363 0.000013799 0.000014821 -0.000035031 0.000106713 0.000114663 -0.000068441 -0.000054896 0.000077494 0.000077965 0.000050076 -0.000073351 -0.000015284 0.000048801 -0.000087289 -0.000278817 -0.000275594 -0.000059237 0.000120256 -0.000041986 -0.000026962 -0.000005740 -0.000031078 0.000013198 0.000005876 -0.000001414 0.000016625 -0.000001058 -0.000064542 0.000000727 -0.000002390 0.000022376 0.000008518 -0.000032026 -0.000038792 -0.000036278 -0.000004280 0.000031012 -0.000011295 -0.000009626 0.000008295 -0.000008961 -0.000025374 -0.000047612 0.000078884 0.000122645 0.000056255 -0.000039400 -0.000142443 -0.000038176 -0.000042362 0.000012920 0.000019242 0.000013104 -0.000025371 0.000004722 334.0387999999998 AuxInfo=1/0/N:16,14,20,18,13,17,12,11,15,19,10,1,8,9,7,5,4,3,6,2/CRV:1.3,3.3,4.3,6.3,9.3,10.3,14.2,19.1/rA:32BrOOOOO1NNN2CCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s2s7;s3s10;s4s11;s2s12;s5s13;s7s8;s7;s15;s1s16s17;s6s9s17;s8s9;s10;s11;s12;s13;s14;s14;s16;s3;s4;s8;s5;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000267816 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H12BrN3O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 334.0387999999998 0 1 AuxInfo=1/0/N:16,14,20,18,13,17,12,11,15,19,10,1,8,9,7,5,4,3,6,2/CRV:1.3,3.3,4.3,6.3,9.3,10.3,14.2,19.1/rA:32BrOOOOO1NNN2CCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s2s7;s3s10;s4s11;s2s12;s5s13;s7s8;s7;s15;s1s16s17;s6s9s17;s8s9;s10;s11;s12;s13;s14;s14;s16;s3;s4;s8;s5;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30172.inp" -scrdir="/scratch/" chk=000267816-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 000267816 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 79 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000306 0.000096 0.104689 0.030414 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.896059e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1583.0422862336 225 523 225 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.0387999999998 AuxInfo=1/0/N:16,14,20,18,13,17,12,11,15,19,10,1,8,9,7,5,4,3,6,2/CRV:1.3,3.3,4.3,6.3,9.3,10.3,14.2,19.1/rA:32BrOOOOO1NNN2CCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s2s7;s3s10;s4s11;s2s12;s5s13;s7s8;s7;s15;s1s16s17;s6s9s17;s8s9;s10;s11;s12;s13;s14;s14;s16;s3;s4;s8;s5;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.696239 0.000000 7.350888 3.626248 0.000000 8.533581 3.730743 3.154282 0.000000 7.833349 3.732903 5.131606 2.661482 0.000000 3.500614 7.068950 6.901891 8.936291 9.078245 0.000000 4.135016 2.403583 3.298011 4.811456 5.120299 4.723465 0.000000 5.425198 4.501683 2.839464 5.452712 6.576056 4.152877 2.489746 0.000000 5.104189 6.517414 5.218425 7.678777 8.469709 2.359156 4.164959 2.418935 0.000000 5.490981 1.474824 2.460610 3.731721 4.445991 6.131076 1.475506 3.088162 5.242965 0.000000 6.547474 2.417374 1.464805 2.481569 3.854174 6.716639 2.522128 3.145211 5.460303 1.546604 0.000000 7.535090 2.395685 2.523249 1.447967 2.951089 8.141252 3.683416 4.688003 6.999071 2.424665 1.546777 0.000000 6.789789 1.493243 3.722387 2.572027 2.409808 8.054686 3.473312 5.223726 7.349610 2.420999 2.402579 1.553384 0.000000 6.465846 2.472532 4.585320 3.033404 1.479384 7.907345 3.829206 5.623619 7.464443 3.297319 3.146036 2.608307 1.543663 0.000000 4.153663 3.738839 3.412990 5.506956 6.094914 3.676105 1.388869 1.387022 2.784703 2.543486 3.123059 4.562199 4.670993 4.932446 0.000000 2.940235 2.833700 4.695287 5.795820 5.492834 4.511592 1.417659 3.622558 4.685287 2.582603 3.760666 4.667202 4.010194 4.063340 2.269298 0.000000 3.021162 4.656408 4.819527 6.728492 6.935809 2.427506 2.296162 2.454722 2.464667 3.717557 4.436903 5.804170 5.675507 5.696306 1.413508 2.309491 0.000000 1.924432 4.196239 5.434175 6.850254 6.579270 3.216519 2.270567 3.606769 3.886532 3.700217 4.709230 5.824374 5.311237 5.211350 2.270589 1.392499 1.443991 0.000000 3.675375 6.077573 5.649885 7.798492 8.157373 1.260889 3.681967 2.893213 1.454216 5.018178 5.533606 6.996204 7.032895 7.010205 2.499200 3.769664 1.474699 2.696025 0.000000 5.733002 5.863963 4.026158 6.667741 7.782820 3.550424 3.697078 1.399513 1.316593 4.473081 4.482545 6.026789 6.588039 6.869598 2.363086 4.586322 2.759628 4.167221 2.415594 0.000000 5.976947 2.100507 2.517645 4.309196 5.348655 6.450359 2.124751 3.250094 5.424539 1.107353 2.191959 2.948894 3.134315 4.262986 2.927274 3.183550 4.115462 4.202889 5.318745 4.585111 0.000000 6.253662 2.960281 2.115124 2.642084 3.602595 6.299622 2.602672 3.063036 5.130253 2.201794 1.108575 2.181431 2.799009 2.967155 2.994995 3.712220 4.158848 4.481993 5.169761 4.261337 3.071970 0.000000 8.169693 2.761294 2.643147 2.073661 3.830240 8.741471 4.209467 5.094463 7.488557 2.777006 2.167671 1.107404 2.180863 3.527733 5.077526 5.237629 6.381132 6.430268 7.562522 6.439808 2.884777 3.073233 0.000000 7.518230 2.092783 4.535794 3.076858 2.718187 9.022551 4.387578 6.213369 8.367764 3.262606 3.359204 2.219950 1.101006 2.180240 5.647831 4.793322 6.627419 6.151944 8.020316 7.596453 3.746970 3.866292 2.428480 0.000000 5.781561 2.699614 4.295961 3.285320 2.139707 6.968360 3.262880 4.886023 6.552932 3.089937 2.880360 2.890540 2.200675 1.108058 4.180192 3.519368 4.858615 4.484108 6.093993 6.035618 4.172167 2.368007 3.929760 3.103115 0.000000 6.226044 2.754944 5.514654 4.078422 2.140412 8.139698 4.218365 6.301134 7.991545 3.857448 4.056695 3.546143 2.176212 1.105487 5.418380 4.088345 5.987484 5.244780 7.355420 7.527419 4.773694 3.921775 4.334547 2.455300 1.801226 0.000000 3.283468 2.530142 5.221202 5.854150 5.206445 5.474173 2.181439 4.596031 5.769846 2.861269 4.115343 4.685296 3.705718 3.729065 3.291815 1.084897 3.377359 2.262080 4.820495 5.639218 3.459208 4.162800 5.220066 4.303398 3.431537 3.499057 0.000000 8.200723 4.295944 0.991292 2.810447 5.122701 7.645493 4.185359 3.584968 5.858260 3.308712 2.014640 2.643938 4.072136 4.859809 4.270084 5.559807 5.650859 6.296424 6.399501 4.625950 3.426917 2.455585 2.739412 4.824410 4.623099 5.877573 6.049198 0.000000 8.466757 3.879149 3.963377 1.005436 1.769288 9.111746 5.064253 5.953595 8.055723 4.131802 3.035536 2.006758 2.537323 2.509617 5.839874 5.859065 6.936534 6.916671 8.044670 7.152063 4.869489 2.938434 2.804403 2.994095 2.853438 3.515949 5.816338 3.697826 0.000000 6.273261 4.306459 1.898692 4.756880 6.239929 5.187989 2.782525 1.036244 3.347545 2.852557 2.563151 4.055126 4.850725 5.427488 2.120939 4.117420 3.395343 4.387499 3.928866 2.142664 2.911883 2.682854 4.353201 5.799629 4.814516 6.221167 4.963371 2.611827 5.382107 0.000000 8.003161 4.498406 5.967442 3.524058 0.987136 9.356372 5.717812 7.186683 8.908778 5.228178 4.677193 3.908342 3.291260 2.057816 6.643433 5.933013 7.345285 6.921207 8.523570 8.319283 6.190577 4.264297 4.814506 3.565411 2.506801 2.387987 5.618054 5.946628 2.563068 6.936881 0.000000 6.826364 6.571981 4.152820 6.912703 8.319467 4.443821 4.581945 2.107956 2.087522 5.129337 4.906585 6.406564 7.178472 7.537310 3.333353 5.595705 3.855738 5.255425 3.412976 1.096997 5.143099 4.733038 6.735275 8.170700 6.737604 8.287951 6.623618 4.582603 7.484491 2.417585 8.887764 0.000000 C11H12BrN3O5 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 0 334.0387999999998 AuxInfo=1/0/N:16,14,20,18,13,17,12,11,15,19,10,1,8,9,7,5,4,3,6,2/CRV:1.3,3.3,4.3,6.3,9.3,10.3,14.2,19.1/rA:32BrOOOOO1NNN2CCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s2s7;s3s10;s4s11;s2s12;s5s13;s7s8;s7;s15;s1s16s17;s6s9s17;s8s9;s10;s11;s12;s13;s14;s14;s16;s3;s4;s8;s5;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4096742 0.1627583 0.1260388 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= 10296 NPrTT= 52767 LenC2= 9239 LenP2D= 30287. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 225 RedAO= T EigKep= 1.11D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 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= 220 220 220 220 220 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -978.562847597480 -977.678289174984 0.884558422496 -978.457925597947 -0.779636422963 -978.864443140873 -0.406517542926 -978.894024437320 -0.029581296447 -978.898148076108 -0.004123638787 -978.901053170895 -0.002905094787 -978.901729632307 -0.000676461412 -978.901968187749 -0.000238555442 -978.901980009338 -0.000011821588 -978.901982396576 -0.000002387238 -978.901982503542 -0.000000106966 -978.901982535762 -0.000000032221 -978.901982538249 -0.000000002487 -978.901982538771 -0.000000000522 -978.901982538787 -0.000000000016 -978.901982538813 -0.000000000025 -978.901982539 17 9.658013848094e+02 -5.450330146838e+03 1.922584493257e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=329173057. IVT= 173557 IEndB= 173557 NGot= 402653184 MDV= 79251603 LenX= 79251603 LenY= 79200537 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= 25425 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652635 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=329009294. 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= 25425 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 98 vectors produced by pass 0 Test12= 1.12D-14 1.01D-09 XBig12= 4.53D+02 1.27D+01. AX will form 98 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.12D-14 1.01D-09 XBig12= 3.22D+02 2.84D+00. 96 vectors produced by pass 2 Test12= 1.12D-14 1.01D-09 XBig12= 1.67D+00 2.81D-01. 96 vectors produced by pass 3 Test12= 1.12D-14 1.01D-09 XBig12= 2.32D-03 5.59D-03. 82 vectors produced by pass 4 Test12= 1.12D-14 1.01D-09 XBig12= 4.71D-07 5.79D-05. 15 vectors produced by pass 5 Test12= 1.12D-14 1.01D-09 XBig12= 4.78D-11 5.81D-07. 2 vectors produced by pass 6 Test12= 1.12D-14 1.01D-09 XBig12= 6.54D-15 8.85D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 485 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.045 -6.086 185.399 14.990 4.589 101.221 422.677 -23.317 326.148 57.778 16.729 176.231 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2625.300S Fri Mar 2 04:11:18 2018 -18.82767 -18.82660 -18.82490 -18.78339 -18.71695 -14.08512 -14.06897 -13.99041 -10.04172 -10.00690 -10.00625 -10.00040 -9.99997 -9.99885 -9.98795 -9.98751 -9.95668 -9.94946 -9.92331 -1.01443 -0.99171 -0.98922 -0.95746 -0.95244 -0.92433 -0.90396 -0.81655 -0.78639 -0.75428 -0.74830 -0.71724 -0.68974 -0.65926 -0.61019 -0.60461 -0.58915 -0.57407 -0.56085 -0.53980 -0.53593 -0.51529 -0.49629 -0.48070 -0.47226 -0.46502 -0.46072 -0.44725 -0.44112 -0.43182 -0.41791 -0.41018 -0.40255 -0.39293 -0.38637 -0.36969 -0.36825 -0.35644 -0.34963 -0.33902 -0.33283 -0.32796 -0.30364 -0.29236 -0.27979 -0.27848 -0.27052 -0.25590 -0.24825 -0.24465 -0.21730 -0.21349 -0.18881 -0.18020 -0.06399 -0.05125 -0.03899 -0.03452 -0.01259 -0.00854 0.02428 0.03784 0.04242 0.04987 0.05471 0.06375 0.06505 0.06749 0.07474 0.08199 0.09108 0.09784 0.10248 0.10940 0.11757 0.12715 0.13283 0.13698 0.13858 0.15391 0.15763 0.16755 0.17188 0.18121 0.18608 0.19994 0.20927 0.21740 0.21912 0.22566 0.23918 0.24165 0.25164 0.26129 0.26665 0.27463 0.29535 0.30130 0.30914 0.31454 0.32569 0.32988 0.33393 0.34210 0.34920 0.35421 0.35615 0.36313 0.36439 0.37265 0.38191 0.39154 0.40053 0.41062 0.41506 0.42929 0.43757 0.44840 0.45513 0.46294 0.46994 0.47345 0.47884 0.49948 0.50498 0.52305 0.54168 0.54979 0.55861 0.58138 0.59194 0.60621 0.61645 0.62615 0.63673 0.67096 0.68464 0.70396 0.72140 0.73673 0.75092 0.76030 0.77016 0.77306 0.78824 0.79940 0.80618 0.81742 0.82698 0.83429 0.86086 0.89056 0.89903 0.90566 0.92196 0.92649 0.94577 0.95469 0.96472 0.97572 1.00019 1.02782 1.03771 1.04821 1.05249 1.07376 1.07904 1.08557 1.11349 1.13061 1.14687 1.15533 1.20842 1.22019 1.28860 1.29438 1.31208 1.36018 1.40254 1.41703 1.52041 1.60108 1.67351 1.73331 1.73987 1.75850 8.32250 22.30817 22.40126 22.44946 22.46835 22.51019 22.53383 22.55340 22.57311 22.59642 22.64994 22.75721 31.45771 31.50709 31.51643 41.41479 41.46513 41.50716 41.52350 41.59159 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 Br O O O O O N N N C C C C C C C C C C C H H H H H H H H H H H H 0.031188 -0.264107 -0.491769 -0.455771 -0.501688 -0.216966 -0.200613 -0.394434 -0.009289 -0.090493 -0.107242 -0.219038 -0.094985 -0.349272 0.323381 -0.170635 0.170344 -0.347736 0.003783 -0.250573 0.280385 0.261817 0.269811 0.273579 0.231437 0.240026 0.291284 0.388044 0.392467 0.380245 0.385430 0.241390 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 Br O O O O O N N N C C C C C C C C C C C 0.031188 -0.264107 -0.103725 -0.063304 -0.116258 -0.216966 -0.200613 -0.014189 -0.009289 0.189893 0.154575 0.050773 0.178594 0.122191 0.323381 0.120648 0.170344 -0.347736 0.003783 -0.009183 0.00000 -4.82322644e+00 -1.14736360e+00 3.81116518e-02 2.20044576e+02 -6.08554287e+00 1.85399474e+02 1.49903359e+01 4.58931605e+00 1.01220877e+02 -8.1874 -5.7499 -0.0007 -0.0006 -0.0004 6.4452 21.3749 24.3465 52.1314 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.1192 24.3347 52.0960 69.3223 89.7916 97.8927 126.4871 156.8995 172.2267 191.8675 226.4981 231.0512 259.8440 270.1532 284.4744 299.5079 317.5855 323.6058 359.6331 382.1938 429.2886 437.4464 454.4574 494.0515 505.3693 528.7770 582.2178 592.8998 601.0490 610.9119 622.3679 652.4901 676.0971 685.3401 763.5084 779.9817 792.5234 811.1289 837.3282 890.8338 898.7431 906.9652 944.3307 961.5136 964.0075 981.9204 1014.8855 1045.7916 1060.8138 1068.0633 1086.8828 1096.9264 1118.0458 1149.5333 1172.0746 1205.3742 1211.3006 1214.8408 1250.6768 1265.4114 1279.6401 1284.4704 1307.4529 1336.0211 1347.5471 1356.1368 1357.5003 1379.3101 1390.7825 1396.4415 1402.3496 1448.8598 1485.0984 1487.3043 1516.7318 1562.3645 1591.4160 1613.1027 2985.3662 2995.7720 3004.3006 3017.1491 3053.5417 3089.1170 3124.9932 3268.9380 3289.0257 3294.0227 3561.6753 3610.2742 6.8483 7.5975 7.9229 8.6650 6.2132 8.5496 9.5069 3.5203 7.6595 9.2881 6.6540 6.8464 2.6879 5.7502 1.7825 7.2079 8.2614 3.3719 4.8194 5.0025 2.7836 1.6890 3.2583 3.8314 7.6914 3.8746 3.6852 4.1023 2.6043 1.8368 7.8677 11.6026 4.2894 5.3991 1.3719 7.4840 3.7018 1.3088 2.5492 4.6224 1.4462 8.6695 4.6472 2.6524 7.6291 9.3471 3.0772 3.8461 3.4251 3.3595 3.5401 3.6346 2.1639 1.5920 1.2117 1.4032 1.3551 1.9772 1.3089 1.6446 1.3939 1.2142 2.2475 1.6199 1.3406 1.3955 1.4598 4.7669 1.5102 1.8568 1.5863 1.2418 1.2971 2.9945 6.6870 3.5172 3.3717 12.3160 1.0613 1.0815 1.0853 1.0866 1.1051 1.0912 1.0924 1.0987 1.0786 1.0741 1.0661 1.0673 0.0018 0.0027 0.0127 0.0245 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