Gaussian 09 GINC-KIMIK2027 CBGUSER 000282114 EM64L-G09RevD.01 25-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 371.9672999999998 0 1 AuxInfo=1/0/N:17,18,15,16,13,14,11,12,8,9,6,7,10,19,5,2,1,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,19.1/rA:29BrBrOO1CC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7s8;s2s5;s6;s7;s8;s9;s11;s12;s13s15;s14s16;s3s4s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25507.inp" -scrdir="/scratch/" chk=000282114.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000282114 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 79 79 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 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 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 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 1 2 3 3 4 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 5 10 19 29 19 6 7 10 8 11 9 12 9 13 14 19 20 15 21 16 22 17 23 18 24 17 25 18 26 27 28 1.9981 1.9601 1.3741 0.9978 1.2033 1.5194 1.5168 1.5274 1.4278 1.3838 1.4299 1.3832 1.4718 1.3862 1.3852 1.5152 1.1276 1.4082 1.0886 1.4087 1.0951 1.4076 1.0875 1.4084 1.087 1.3942 1.0894 1.3932 1.0897 1.09 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 1 1 1 6 6 7 5 5 8 5 5 9 6 6 9 7 7 8 2 2 2 5 5 19 6 6 15 7 7 16 8 8 17 9 9 18 11 11 17 12 12 18 13 13 15 14 14 16 3 3 4 3 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 29 6 7 10 7 10 10 8 11 11 9 12 12 9 13 13 8 14 14 5 19 20 19 20 20 15 21 21 16 22 22 17 23 23 18 24 24 17 25 25 18 26 26 15 27 27 16 28 28 4 10 10 112.7612 108.5662 109.2811 106.4425 103.2928 112.474 116.5923 109.8584 129.2277 120.912 109.7424 129.5952 120.6598 108.4737 120.4946 131.0313 108.6302 120.6825 130.6871 110.5908 107.1165 105.7373 114.2846 109.7824 108.9487 118.3015 121.4437 120.2501 118.3897 121.211 120.3986 118.3964 121.0937 120.5098 118.3628 121.1697 120.4675 120.891 119.1895 119.9192 120.9946 119.0026 120.0027 121.0 119.1886 119.8111 120.9086 119.1894 119.902 120.7908 107.6027 131.5981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 1 1 7 7 10 10 1 1 6 6 10 10 1 1 1 6 6 6 7 7 7 5 5 11 11 5 5 8 8 5 5 12 12 5 5 9 9 6 6 13 13 6 6 9 9 7 7 8 8 2 2 5 5 20 20 6 6 21 21 7 7 22 22 8 8 23 23 9 9 24 24 11 11 25 25 12 12 26 26 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 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 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 19 19 19 19 19 19 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 4 10 8 11 8 11 8 11 9 12 9 12 9 12 2 19 20 2 19 20 2 19 20 9 13 9 13 15 21 15 21 8 14 8 14 16 22 16 22 7 14 7 14 17 23 17 23 18 24 18 24 3 4 3 4 3 4 17 25 17 25 18 26 18 26 15 27 15 27 16 28 16 28 13 27 13 27 14 28 14 28 0.5693 179.6254 116.4171 -63.0823 0.487 -179.0124 -126.0614 54.4392 -115.7525 63.6592 -0.3322 179.0795 123.5525 -57.0357 -168.4262 -47.4668 75.2761 72.8003 -166.2402 -43.4974 -46.235 74.7245 -162.5327 -0.4667 179.7325 179.0813 -0.7195 -179.7832 1.0078 0.7656 -178.4434 0.0693 179.9473 -179.4038 0.4743 -179.8684 0.434 -0.5121 179.7903 0.2473 -179.6144 -179.9802 0.1581 0.204 -179.8731 -179.5455 0.3774 -0.168 179.8788 179.6797 -0.2735 -106.4873 72.4284 130.6477 -50.4366 7.4531 -173.6312 -0.3278 179.8805 178.891 -0.9008 0.267 -179.7607 179.9672 -0.0606 0.2326 -179.9436 -179.6908 0.133 -0.0781 179.9781 179.8754 -0.0684 -0.1751 -179.9977 179.6152 -0.2075 0.0303 179.9736 -179.9417 0.0017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 8778 NPrTT= 44355 LenC2= 8146 LenP2D= 27486. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 212 RedAO= T EigKep= 2.39D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00419 0.00729 0.01154 0.01299 0.01474 0.01579 0.01710 0.01822 0.02013 0.02031 0.02041 0.02080 0.02084 0.02085 0.02088 0.02136 0.02149 0.02167 0.02173 0.02186 0.02211 0.02769 0.04123 0.04560 0.05833 0.07655 0.10076 0.11373 0.11969 0.14587 0.15737 0.15944 0.15999 0.16000 0.16000 0.16000 0.16004 0.16025 0.16106 0.17575 0.19019 0.21986 0.22004 0.22543 0.22589 0.22788 0.23661 0.23915 0.24603 0.24714 0.25102 0.26945 0.29510 0.29704 0.29916 0.31330 0.34096 0.34494 0.34817 0.34846 0.34865 0.34927 0.35034 0.35132 0.35420 0.36148 0.38231 0.41221 0.41562 0.41684 0.43430 0.44836 0.45657 0.46566 0.46912 0.47575 0.47810 0.48663 0.49954 0.50985 0.93626 RFO step: Lambda=-7.61443563D-08. 1 2 0.00043893 0.00000025 0.00000019 0.00000011 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 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 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 4.02770 3.88329 2.64131 1.88160 2.35528 2.87949 2.87826 2.90008 2.68989 2.65352 2.70145 2.65785 2.78914 2.66176 2.66010 2.88561 2.07662 2.67762 2.07114 2.67862 2.06372 2.67621 2.06988 2.67549 2.07009 2.67710 2.06942 2.67505 2.06984 2.07034 2.07058 1.91113 1.85749 1.89484 1.76590 1.81078 1.98044 2.13784 1.91274 2.25676 2.11368 1.90167 2.27787 2.10350 1.89419 2.09953 2.28934 1.90473 2.10660 2.27179 1.90505 1.83929 1.79885 2.08533 1.92344 1.88902 2.07027 2.11947 2.09315 2.07020 2.10431 2.10867 2.07268 2.11127 2.09921 2.07250 2.10989 2.10079 2.10262 2.09051 2.09004 2.11039 2.08359 2.08921 2.10758 2.08982 2.08579 2.10317 2.09073 2.08928 2.14075 1.89419 2.24797 -0.01511 3.10352 1.96776 -1.17624 -0.02976 3.10942 -2.38881 0.75037 -1.93620 1.18673 0.03446 -3.12579 2.30229 -0.85796 -3.08609 -0.96971 1.23344 1.21472 -2.95208 -0.74894 -0.97938 1.13701 -2.94303 0.01461 3.14120 -3.12481 0.00178 -3.13780 0.03007 0.00114 -3.11417 -0.02731 3.12615 3.13075 0.00102 -3.12292 0.02154 -0.00182 -3.14053 0.00802 3.13626 -3.11637 0.01188 -0.00226 -3.13715 3.12043 -0.01446 -0.00150 3.13636 -3.12843 0.00944 -1.66301 1.45377 2.47131 -0.69510 0.25206 -2.91435 -0.00354 -3.13899 3.11218 -0.02327 0.00317 -3.14062 -3.14131 -0.00191 -0.00014 -3.14132 3.13480 -0.00638 0.00284 -3.13969 -3.13505 0.00561 0.00308 -3.13892 3.13853 -0.00347 -0.00373 3.13879 3.14006 -0.00060 0.00004 -0.00004 0.00004 0.00002 -0.00006 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00004 -0.00001 -0.00001 0.00008 0.00002 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 -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 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00002 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 0.00007 0.00004 0.00006 -0.00002 0.00000 0.00001 0.00004 0.00006 0.00003 0.00001 0.00003 0.00001 0.00004 0.00001 0.00001 0.00017 -0.00007 0.00006 0.00002 0.00005 -0.00001 0.00007 0.00002 0.00006 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00005 0.00001 -0.00007 0.00003 0.00003 -0.00006 0.00005 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00005 0.00006 0.00001 -0.00003 0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00003 0.00002 0.00003 -0.00004 -0.00001 -0.00004 0.00004 -0.00001 -0.00002 0.00004 -0.00001 -0.00002 0.00004 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0.00003 -0.00004 -0.00003 -0.00012 -0.00019 0.00002 -0.00005 0.00002 -0.00004 0.00000 -0.00017 0.00000 -0.00018 0.00022 0.00019 -0.00026 -0.00029 -0.00032 -0.00032 0.00028 0.00028 -0.00015 -0.00011 -0.00008 -0.00003 0.00006 0.00003 -0.00002 -0.00006 0.00007 0.00032 0.00002 0.00028 -0.00140 -0.00093 -0.00125 -0.00078 -0.00129 -0.00083 0.00003 -0.00013 0.00021 0.00005 -0.00005 -0.00009 -0.00005 -0.00009 -0.00003 -0.00004 0.00000 0.00000 0.00016 0.00009 -0.00009 -0.00016 -0.00001 -0.00001 0.00014 0.00015 -0.00017 -0.00010 -0.00013 -0.00006 4.02810 3.88315 2.64142 1.88163 2.35519 2.87947 2.87831 2.90015 2.68990 2.65349 2.70149 2.65778 2.78904 2.66172 2.66007 2.88597 2.07665 2.67769 2.07114 2.67871 2.06372 2.67628 2.06988 2.67555 2.07009 2.67703 2.06942 2.67498 2.06984 2.07034 2.07058 1.91119 1.85758 1.89468 1.76579 1.81073 1.98049 2.13801 1.91280 2.25676 2.11363 1.90166 2.27789 2.10350 1.89418 2.09956 2.28933 1.90476 2.10657 2.27178 1.90496 1.83934 1.79896 2.08523 1.92359 1.88893 2.07032 2.11957 2.09301 2.07023 2.10446 2.10849 2.07270 2.11137 2.09909 2.07254 2.11000 2.10064 2.10261 2.09037 2.09020 2.11038 2.08347 2.08934 2.10755 2.08971 2.08593 2.10315 2.09060 2.08944 2.14087 1.89403 2.24803 -0.01506 3.10399 1.96770 -1.17630 -0.02965 3.10953 -2.38892 0.75026 -1.93642 1.18706 0.03426 -3.12545 2.30225 -0.85745 -3.08591 -0.96961 1.23346 1.21484 -2.95205 -0.74898 -0.97941 1.13689 -2.94323 0.01463 3.14115 -3.12479 0.00174 -3.13780 0.02990 0.00114 -3.11435 -0.02708 3.12633 3.13050 0.00073 -3.12324 0.02122 -0.00154 -3.14026 0.00787 3.13615 -3.11645 0.01184 -0.00220 -3.13713 3.12041 -0.01451 -0.00143 3.13669 -3.12840 0.00971 -1.66441 1.45283 2.47006 -0.69589 0.25077 -2.91518 -0.00351 -3.13911 3.11238 -0.02322 0.00312 -3.14071 -3.14135 -0.00200 -0.00017 -3.14136 3.13481 -0.00639 0.00300 -3.13960 -3.13514 0.00545 0.00307 -3.13892 3.13867 -0.00332 -0.00390 3.13869 3.13994 -0.00066 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000014 0.003319 0.000439 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.185728e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 3 4 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 5 10 19 29 19 6 7 10 8 11 9 12 9 13 14 19 20 15 21 16 22 17 23 18 24 17 25 18 26 27 28 2.1314 2.0549 1.3977 0.9957 1.2464 1.5238 1.5231 1.5347 1.4234 1.4042 1.4295 1.4065 1.4759 1.4085 1.4077 1.527 1.0989 1.4169 1.096 1.4175 1.0921 1.4162 1.0953 1.4158 1.0954 1.4167 1.0951 1.4156 1.0953 1.0956 1.0957 -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 = 0.0001|-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 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 19 1 1 1 6 6 7 5 5 8 5 5 9 6 6 9 7 7 8 2 2 2 5 5 19 6 6 15 7 7 16 8 8 17 9 9 18 11 11 17 12 12 18 13 13 15 14 14 16 3 3 4 3 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 29 6 7 10 7 10 10 8 11 11 9 12 12 9 13 13 8 14 14 5 19 20 19 20 20 15 21 21 16 22 22 17 23 23 18 24 24 17 25 25 18 26 26 15 27 27 16 28 28 4 10 10 109.4994 106.4262 108.5666 101.1787 103.7501 113.4709 122.4894 109.5922 129.3028 121.1048 108.9575 130.5125 120.5217 108.5291 120.2944 131.1695 109.1329 120.6991 130.1637 109.1515 105.3836 103.0664 119.4806 110.2052 108.2328 118.6178 121.4365 119.9286 118.6139 120.5679 120.818 118.7561 120.967 120.2758 118.7455 120.8876 120.3665 120.4712 119.7771 119.7507 120.9164 119.3807 119.7028 120.7553 119.7379 119.5068 120.503 119.7898 119.7072 122.6562 108.529 128.7993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 29 1 1 7 7 10 10 1 1 6 6 10 10 1 1 1 6 6 6 7 7 7 5 5 11 11 5 5 8 8 5 5 12 12 5 5 9 9 6 6 13 13 6 6 9 9 7 7 8 8 2 2 5 5 20 20 6 6 21 21 7 7 22 22 8 8 23 23 9 9 24 24 11 11 25 25 12 12 26 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 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 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 19 19 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 19 19 19 19 19 19 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 4 10 8 11 8 11 8 11 9 12 9 12 9 12 2 19 20 2 19 20 2 19 20 9 13 9 13 15 21 15 21 8 14 8 14 16 22 16 22 7 14 7 14 17 23 17 23 18 24 18 24 3 4 3 4 3 4 17 25 17 25 18 26 18 26 15 27 15 27 16 28 16 28 13 27 13 27 14 28 14 -0.8655 177.8184 112.7442 -67.3937 -1.7052 178.1569 -136.8688 42.9933 -110.9362 67.9948 1.9746 -179.0944 131.9115 -49.1575 -176.8201 -55.5601 70.6707 69.5983 -169.1418 -42.911 -56.1141 65.1458 -168.6233 0.8369 179.9774 -179.0385 0.1021 -179.7828 1.7229 0.0654 -178.4289 -1.5645 179.1152 179.3789 0.0586 -178.9304 1.2343 -0.104 -179.9393 0.4594 179.6947 -178.5548 0.6805 -0.1297 -179.7457 178.7877 -0.8283 -0.0858 179.7004 -179.2456 0.5407 -95.2836 83.2946 141.5954 -39.8264 14.4418 -166.98 -0.203 -179.8506 178.3146 -1.333 0.1816 -179.9442 -179.9835 -0.1094 -0.0078 -179.9844 179.6109 -0.3657 0.1624 -179.891 -179.6249 0.3216 0.1767 -179.8466 179.8245 -0.1989 -0.2138 179.8396 179.9125 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 371.9672999999998 AuxInfo=1/0/N:17,18,15,16,13,14,11,12,8,9,6,7,10,19,5,2,1,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,19.1/rA:29BrBrOO1CC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7s8;s2s5;s6;s7;s8;s9;s11;s12;s13s15;s14s16;s3s4s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.655152 0.000000 3.690309 3.592396 0.000000 3.449355 3.414449 2.242501 0.000000 1.998125 2.877633 3.546513 3.131928 0.000000 2.869544 3.411859 4.654620 4.609713 1.519379 0.000000 2.880077 3.185743 4.547604 3.357919 1.516830 2.380985 0.000000 3.824526 3.905075 5.831669 5.367236 2.412640 1.427762 2.356952 0.000000 3.827225 3.787182 5.779786 4.758598 2.410507 2.352943 1.429866 1.471778 0.000000 2.837838 1.960068 2.333070 2.482845 1.527436 2.532954 2.589995 3.567346 3.593088 0.000000 3.476157 4.130988 4.984522 5.495065 2.623503 1.383816 3.744079 2.446104 3.668593 3.201914 0.000000 3.501695 3.727858 4.778278 2.993626 2.624573 3.744900 1.383179 3.669790 2.444336 3.304090 5.084939 0.000000 4.988064 4.917844 7.029509 6.728476 3.727060 2.443099 3.717583 1.386199 2.601214 4.774879 2.842142 4.979709 0.000000 4.993541 4.710379 6.936579 5.617036 3.725125 3.711488 2.446359 2.596746 1.385200 4.820322 4.976316 2.842063 3.284832 0.000000 4.727454 5.095740 6.352545 6.837538 3.861999 2.397016 4.714569 2.785009 4.235189 4.508496 1.408181 6.096510 2.438572 5.353570 0.000000 4.750087 4.658288 6.135642 4.228956 3.862360 4.712707 2.398031 4.233399 2.782158 4.609722 6.095038 1.408713 5.354562 2.437270 6.917442 0.000000 5.350165 5.425926 7.238264 7.357462 4.283132 2.780152 4.703300 2.399738 3.827064 5.144825 2.437769 6.052791 1.407595 4.668786 1.394205 6.609049 0.000000 5.364898 5.076086 7.074271 5.381524 4.283489 4.700313 2.783903 3.824941 2.399130 5.224226 6.051471 2.438606 4.670121 1.408370 6.609683 1.393197 6.034218 0.000000 3.062532 2.808172 1.374098 1.203278 2.555878 3.886645 3.281261 4.864407 4.580822 1.515190 4.569184 3.416967 6.157846 5.654698 5.933114 4.765052 6.599042 5.714974 0.000000 3.144609 2.512390 2.314831 3.322323 2.184085 2.671165 3.522640 3.937648 4.332407 1.127551 2.811016 4.383387 4.953193 5.643534 4.114584 5.686896 5.007762 6.208056 2.162571 0.000000 3.386856 4.336524 4.456773 5.372871 2.923183 2.161423 4.296559 3.442068 4.512827 3.137685 1.088620 5.537433 3.930580 5.871277 2.170857 6.694030 3.421589 6.832582 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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 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 1.21627 0.77063 1.34579 1.33365 0.96593 0.50346 0.49328 0.20731 0.03164 0.03268 0.01781 1.21551 0.77243 1.37253 1.33196 0.94866 0.51925 0.47176 0.18562 0.02475 0.02730 0.01668 1.13232 0.85941 0.95250 0.87988 1.10995 1.10262 1.24972 0.32018 0.30217 0.49096 1.13244 0.85920 0.97475 0.83169 1.16762 1.21402 1.03373 0.29155 0.33119 0.34392 1.17449 0.81363 0.70864 0.85726 0.90195 0.90211 0.72838 0.22769 0.23963 0.12361 1.17433 0.81367 0.75409 0.35767 0.87309 0.93726 0.79934 -0.19099 -0.19162 0.17453 1.17433 0.81367 0.75241 0.36550 0.94037 0.86675 0.80303 -0.12767 -0.16390 0.18121 1.17433 0.81367 0.75682 0.44287 0.93613 0.90467 0.78000 -0.11549 -0.04225 0.19060 1.17432 0.81368 0.75593 0.43775 0.90068 0.93644 0.78559 -0.03750 -0.11605 0.18664 1.17445 0.81385 0.71909 0.80805 0.88388 0.93938 0.75254 0.16461 0.28958 0.04363 1.17432 0.81396 0.75183 0.55116 0.92456 0.94532 0.77131 0.09158 0.17654 0.21725 1.17434 0.81391 0.75370 0.57299 0.95931 0.92682 0.74874 0.17704 0.02496 0.20709 1.17432 0.81399 0.75006 0.54636 0.92522 0.94035 0.77530 0.05955 0.18416 0.23640 1.17431 0.81400 0.74958 0.54367 0.93760 0.92688 0.77776 0.18998 0.06331 0.23942 1.17438 0.81412 0.75523 0.51868 0.91896 0.93488 0.76825 0.03955 0.09380 0.23023 1.17438 0.81409 0.75505 0.52683 0.93428 0.92307 0.76443 0.09707 0.03974 0.23435 1.17440 0.81409 0.75688 0.52018 0.94223 0.91470 0.75886 0.15571 -0.03591 0.23022 1.17440 0.81409 0.75671 0.51922 0.91522 0.94290 0.75787 -0.04003 0.15664 0.23101 1.17458 0.81389 0.80952 0.17658 0.91802 0.80551 0.74226 0.11153 0.02913 0.15266 0.49569 0.14866 0.51827 0.22245 0.50737 0.18744 0.51909 0.22943 0.51980 0.23157 0.51812 0.24780 0.51815 0.24768 0.51817 0.24795 0.51874 0.24981 0.46839 0.14499 -1.1890 0.4818 0.3984 1.3434 -112.9583 -111.4160 -134.9381 5.3577 -3.1120 -3.3024 6.8125 8.3548 -15.1673 5.3577 -3.1120 -3.3024 -76.1173 -70.2558 11.4729 -2.3181 16.5846 4.0921 -12.8194 -16.5749 0.8226 -0.3345 -2794.5964 -2291.5243 -1105.3258 49.9652 -50.5531 -72.2469 -18.3932 3.3252 10.3260 -711.7788 -757.1038 -658.1994 -15.0037 -25.8684 -22.3043 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 0 371.9672999999998 AuxInfo=1/0/N:17,18,15,16,13,14,11,12,8,9,6,7,10,19,5,2,1,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,19.1/rA:29BrBrOO1CC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7s8;s2s5;s6;s7;s8;s9;s11;s12;s13s15;s14s16;s3s4s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.808402 0.000000 3.926868 3.535165 0.000000 3.585670 3.543995 2.321004 0.000000 2.131369 2.940611 3.708010 3.180934 0.000000 2.949804 3.429051 4.804466 4.663101 1.523760 0.000000 2.988290 3.435157 4.718589 3.424688 1.523108 2.396868 0.000000 3.857113 4.079634 5.998107 5.436749 2.408860 1.423430 2.367515 0.000000 3.869199 4.084749 5.955569 4.835169 2.403779 2.353691 1.429545 1.475949 0.000000 2.857649 2.054950 2.375260 2.504037 1.534654 2.557290 2.680692 3.655033 3.707852 0.000000 3.570439 3.993598 5.099456 5.541191 2.646537 1.404185 3.779509 2.462322 3.690776 3.173613 0.000000 3.648611 4.031114 4.957217 3.072482 2.661059 3.785905 1.406472 3.700723 2.462520 3.412239 5.145967 0.000000 5.018527 5.080151 7.209537 6.819827 3.745298 2.456200 3.749429 1.408540 2.626687 4.879790 2.859403 5.029245 0.000000 5.041667 5.101953 7.142416 5.725048 3.743298 3.731823 2.465728 2.615339 1.407665 4.978528 5.015417 2.862498 3.311142 0.000000 4.797289 5.003000 6.478684 6.901860 3.893718 2.425978 4.761547 2.818309 4.272684 4.523575 1.416935 6.167063 2.462604 5.402640 0.000000 4.867575 5.050595 6.332218 4.333437 3.901867 4.755783 2.428348 4.269012 2.811348 4.755335 6.158422 1.417462 5.404575 2.458244 6.990156 0.000000 5.398955 5.468637 7.404136 7.445713 4.315266 2.807914 4.747394 2.430817 3.860891 5.220531 2.459772 6.116878 1.416191 4.704987 1.416662 6.671843 0.000000 5.449442 5.511996 7.294128 5.508242 4.321531 4.737422 2.818409 3.854584 2.429604 5.398348 6.107561 2.464734 4.706240 1.415810 6.672552 1.415577 6.081823 0.000000 3.206503 2.866949 1.397721 1.246360 2.644507 3.967297 3.408576 4.977797 4.715056 1.527000 4.614526 3.562925 6.287212 5.826720 6.000692 4.935873 6.709743 5.907768 0.000000 3.069992 2.539973 2.350720 3.322702 2.174321 2.694721 3.574548 4.015185 4.416888 1.098900 2.785318 4.450438 5.057114 5.769364 4.140312 5.790536 5.094699 6.342690 2.142275 0.000000 3.505213 4.089432 4.531801 5.398856 2.951258 2.185929 4.334822 3.462490 4.538164 3.043015 1.096002 5.602714 3.955128 5.916282 2.181408 6.762675 3.450435 6.895982 4.334438 2.315356 0.000000 3.608417 4.102603 4.336537 2.203469 2.959389 4.337026 2.175559 4.542202 3.455609 3.308787 5.595513 1.092074 5.922958 3.954571 6.762384 2.188131 6.896935 3.456219 2.983861 4.357026 5.859671 0.000000 5.860426 5.824813 8.142830 7.547787 4.592265 3.455198 4.284292 2.184362 2.948785 5.782811 3.954710 5.407656 1.095333 3.147461 3.454209 5.502964 2.183911 4.554507 7.134399 6.062372 5.050418 6.398465 0.000000 5.867577 5.839999 8.092483 6.785881 4.584983 4.258483 3.463371 2.928013 2.182824 5.845356 5.387165 3.957930 3.136981 1.095444 5.493889 3.451429 4.545503 2.184630 6.814286 6.542646 6.384759 5.050000 2.619573 0.000000 5.525670 5.715111 6.981492 7.686045 4.810612 3.420609 5.799316 3.913344 5.366152 5.253695 2.179020 7.199392 3.450293 6.491802 1.095088 8.067668 2.178488 7.767557 6.692012 4.682063 2.507702 7.736350 4.352547 6.543972 0.000000 5.606728 5.768915 6.803770 4.620301 4.819720 5.795022 3.420636 5.362852 3.906628 5.514960 7.191474 2.175387 6.493757 3.446797 8.067958 1.095310 7.767026 2.177179 5.436829 6.584252 7.737633 2.514370 6.552827 4.351308 9.140017 0.000000 6.433395 6.423726 8.451480 8.536408 5.409690 3.903427 5.780629 3.425532 4.785622 6.292534 3.447304 7.125443 2.178330 5.451628 2.176254 7.579254 1.095577 6.860561 7.791304 6.122179 4.347616 7.945186 2.511873 5.102862 2.499679 8.669984 0.000000 6.484171 6.472933 8.334090 6.463799 5.415831 5.768743 3.914037 4.776499 3.424798 6.477365 7.114768 3.452294 5.449460 2.178654 7.578243 2.177553 6.858214 1.095706 6.941587 7.429379 7.943149 4.355603 5.107613 2.513970 8.668833 2.501302 7.538989 0.000000 4.523323 4.290263 0.995701 2.405213 4.506240 5.710556 5.358805 6.854169 6.676651 3.255894 6.068368 5.369802 8.110747 7.784372 7.457558 6.696462 8.362951 7.783322 1.968285 3.339624 5.498505 4.586489 9.014940 8.780914 7.964320 7.024888 9.419425 8.784193 0.000000 0.2751954 0.2249122 0.2222422 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= 208 208 209 209 210 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8778 NPrTT= 44355 LenC2= 8120 LenP2D= 27280. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 212 RedAO= T EigKep= 2.55D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 208 208 208 208 210 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -753.568618541279 -753.560722910660 0.007895630619 -753.760026919410 -0.199304008750 -753.671747381739 0.088279537671 -753.847180924444 -0.175433542705 -753.857902309153 -0.010721384710 -753.858924866284 -0.001022557130 -753.859049421112 -0.000124554828 -753.859062843219 -0.000013422106 -753.859064871040 -0.000002027821 -753.859065101819 -0.000000230779 -753.859065125998 -0.000000024180 -753.859065130692 -0.000000004694 -753.859065130910 -0.000000000217 -753.859065130948 -0.000000000039 -753.859065130946 0.000000000002 -753.859065131 16 7.333136971098e+02 -4.357963617207e+03 1.564906510527e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882007. IVT= 155984 IEndB= 155984 NGot= 939524096 MDV= 684473782 LenX= 684473782 LenY= 684428397 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -4.67804939e-01 1.89563351e-01 1.56739380e-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 35 35 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.004030708 0.008076754 -0.021707931 -0.001728089 -0.004287614 0.022783675 0.001183598 0.029981331 0.000846075 0.042574899 -0.054261936 -0.011450048 -0.009147611 -0.010226339 0.012679280 0.002540787 -0.013796608 0.001286774 -0.013334378 -0.000438984 -0.000172288 0.017224198 0.002314266 -0.003518656 0.001671076 0.018215885 -0.002940619 -0.008248815 0.021215057 -0.013574900 -0.000372414 0.008225893 0.000805476 0.016063574 -0.001389632 -0.003365981 -0.009477373 -0.003276652 0.001891999 -0.002161210 -0.010341011 0.001705298 -0.001627740 0.014010447 -0.001697734 0.012465224 0.000063085 -0.002046820 -0.010757059 -0.008640996 0.002970503 -0.008679018 -0.011402162 0.003171074 -0.027263959 0.042863577 0.009991777 0.009209015 -0.014690996 -0.000578691 0.001632118 0.004613868 -0.001444218 -0.002492734 -0.001434097 0.000707992 -0.002524877 -0.004458597 0.001148048 -0.004750679 -0.002913398 0.001187795 -0.002856826 0.002968578 -0.000121436 0.002985652 -0.002561773 -0.000235359 -0.003910984 0.000417324 0.000481223 0.000388275 -0.004284613 0.000467275 -0.002635358 -0.004560658 0.000730416 0.054261936 0.012444692 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -753.873643552380 -753.873660993909 -0.000017441529 -753.873659539809 0.000001454100 -753.873661286651 -0.000001746842 -753.873661329806 -0.000000043155 -753.873661342225 -0.000000012419 -753.873661342713 -0.000000000488 -753.873661342838 -0.000000000126 -753.873661342844 -0.000000000006 -753.873661342818 0.000000000027 -753.873661343 10 7.324522220724e+02 -4.314586422717e+03 1.543661421382e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882007. IVT= 155984 IEndB= 155984 NGot= 939524096 MDV= 684473782 LenX= 684473782 LenY= 684428397 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= 22578 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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-0.12774 -0.01998 -1.18517 0.09055 -1.05668 -0.30538 -0.24478 0.03122 0.05713 -0.07276 -0.34710 0.15648 0.33647 -0.24258 0.08115 -0.09043 0.47048 0.11603 0.02961 -0.25215 -0.28181 0.05699 0.11504 -0.40442 -0.25565 -0.05821 0.10423 0.00655 0.35394 -0.30382 0.05328 -0.09480 -0.01721 0.03306 -0.00156 0.03133 0.02136 -0.06256 -0.02723 -0.00002 0.02500 0.00717 0.00528 -0.00610 0.00565 0.00293 -0.00724 -0.00563 0.00081 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.21849 0.76522 1.34547 1.32514 0.95630 0.53187 0.51536 0.24246 0.03252 0.03355 0.01736 1.21753 0.76955 1.36603 1.36189 0.90800 0.53076 0.51987 0.18583 0.02625 0.02918 0.01579 1.13237 0.85935 0.95608 0.89227 1.09301 1.09100 1.25843 0.30218 0.31348 0.49911 1.13254 0.85914 0.97811 0.85504 1.17983 1.17478 1.02182 0.31871 0.32901 0.35820 1.17462 0.81361 0.72135 0.80995 0.89922 0.89730 0.68032 0.16690 0.20662 0.18575 1.17434 0.81371 0.75279 0.39296 0.86898 0.93522 0.79772 -0.16141 -0.19468 0.16931 1.17435 0.81372 0.75152 0.40797 0.93594 0.86164 0.80172 -0.14309 -0.13514 0.17514 1.17434 0.81370 0.75525 0.46037 0.92949 0.90523 0.77639 -0.11487 -0.04959 0.19102 1.17435 0.81371 0.75452 0.46176 0.90018 0.93041 0.77906 -0.06800 -0.11413 0.20232 1.17453 0.81385 0.72628 0.79415 0.88293 0.95278 0.70664 0.14262 0.24970 0.09834 1.17436 0.81398 0.75216 0.56208 0.91861 0.93951 0.76274 0.07756 0.16013 0.22115 1.17438 0.81393 0.75510 0.58461 0.95657 0.92183 0.73704 0.17993 0.02953 0.21017 1.17436 0.81402 0.75001 0.55696 0.91526 0.93705 0.76814 0.05419 0.18078 0.23929 1.17435 0.81402 0.74960 0.55541 0.93455 0.91748 0.76998 0.18335 0.06118 0.24191 1.17441 0.81414 0.75500 0.53482 0.91335 0.92920 0.76122 0.04000 0.09096 0.23745 1.17441 0.81412 0.75494 0.53841 0.92850 0.91762 0.75750 0.09164 0.03510 0.24155 1.17443 0.81412 0.75729 0.53112 0.93821 0.90850 0.74994 0.15186 -0.03449 0.23618 1.17443 0.81411 0.75731 0.53148 0.90957 0.93992 0.74711 -0.03627 0.15182 0.23511 1.17467 0.81392 0.80819 0.21414 0.90513 0.79265 0.72366 0.11397 0.02813 0.15921 0.50657 0.14264 0.51514 0.23802 0.50815 0.18485 0.51550 0.23832 0.51587 0.24022 0.51512 0.25236 0.51513 0.25273 0.51529 0.25288 0.51554 0.25423 0.47059 0.13924 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 Br Br O O C C C C C C C C C C C C C C C H H H H H H H H H H 0.016250 0.069323 -0.397289 -0.207183 -0.555634 0.451052 0.356221 0.158661 0.165844 -0.541816 -0.382277 -0.363085 -0.390056 -0.401834 -0.250555 -0.253788 -0.227167 -0.224597 0.266333 0.350789 0.246839 0.307003 0.246173 0.243911 0.232513 0.232146 0.231830 0.230224 0.390168 0.00000 -5.60563717e-01 3.01594973e-02 2.58853766e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4248 0.0767 0.6579 1.5713 -111.6155 -110.6732 -137.4036 5.0788 -2.4800 -2.5452 8.2819 9.2242 -17.5061 5.0788 -2.4800 -2.5452 -74.0013 -92.4006 18.0356 -1.6646 13.8391 8.4363 -14.0257 -21.7096 1.7441 0.0219 -2802.0140 -2450.6625 -1168.8208 29.1205 -33.6449 -115.7682 -59.2132 14.1195 -24.5238 -734.3396 -786.3716 -708.3240 -19.7637 -19.1359 -36.2256 0 -753.8736613 3.824E-9 2.979E-5 6.1574051,6.8579842,-13.0153893,3.7759268,-1.843818,-1.8923059 C01 [X(C15H10Br2O2)] -0.5605637 0.0301595 0.2588538 @ 0.000022649 0.000005899 -0.000040638 -0.000003765 -0.000001549 -0.000038087 -0.000017193 0.000033450 -0.000009986 -0.000031385 0.000052053 0.000005256 -0.000016479 -0.000006814 0.000073510 0.000006695 -0.000018885 0.000004463 0.000014041 -0.000038799 -0.000051926 0.000000779 -0.000013924 -0.000005983 -0.000029308 0.000018377 0.000017221 -0.000077486 0.000026293 0.000029270 0.000038166 -0.000017194 -0.000019290 -0.000033013 0.000054024 0.000011077 0.000032257 -0.000016433 0.000002030 -0.000014695 0.000038364 0.000021358 -0.000042664 -0.000029803 -0.000007621 -0.000031011 -0.000047126 0.000022184 0.000003683 0.000051191 -0.000009176 0.000044117 -0.000002315 -0.000001480 0.000115191 -0.000103570 0.000007860 0.000004713 0.000023007 -0.000003061 -0.000012631 0.000000738 0.000000902 0.000008254 -0.000022398 0.000009150 -0.000011368 0.000011354 -0.000003013 0.000005796 -0.000011277 -0.000004812 0.000016696 0.000009901 -0.000009288 0.000003739 0.000010709 0.000008734 0.000003342 -0.000010191 -0.000009189 -0.000018814 0.000003139 0.000009597 0.000019694 0.000001779 -0.000009062 371.9672999999998 AuxInfo=1/0/N:17,18,15,16,13,14,11,12,8,9,6,7,10,19,5,2,1,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,19.1/rA:29BrBrOO1CC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7s8;s2s5;s6;s7;s8;s9;s11;s12;s13s15;s14s16;s3s4s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000282114 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C15H10Br2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 371.9672999999998 0 1 AuxInfo=1/0/N:17,18,15,16,13,14,11,12,8,9,6,7,10,19,5,2,1,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,19.1/rA:29BrBrOO1CC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7s8;s2s5;s6;s7;s8;s9;s11;s12;s13s15;s14s16;s3s4s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26136.inp" -scrdir="/scratch/" chk=000282114-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000282114 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 79 79 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 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 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 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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| 0.000284 0.000064 0.024516 0.004493 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.269555e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1284.5991005869 212 486 212 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 29 29 29 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 0 371.9672999999998 AuxInfo=1/0/N:17,18,15,16,13,14,11,12,8,9,6,7,10,19,5,2,1,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,19.1/rA:29BrBrOO1CC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7s8;s2s5;s6;s7;s8;s9;s11;s12;s13s15;s14s16;s3s4s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.808402 0.000000 3.926868 3.535165 0.000000 3.585668 3.543995 2.321004 0.000000 2.131369 2.940612 3.708011 3.180934 0.000000 2.949804 3.429051 4.804467 4.663100 1.523760 0.000000 2.988290 3.435157 4.718589 3.424687 1.523108 2.396868 0.000000 3.857113 4.079635 5.998108 5.436750 2.408860 1.423430 2.367516 0.000000 3.869199 4.084749 5.955569 4.835169 2.403779 2.353691 1.429545 1.475949 0.000000 2.857648 2.054950 2.375261 2.504037 1.534654 2.557290 2.680691 3.655033 3.707851 0.000000 3.570439 3.993599 5.099457 5.541191 2.646537 1.404185 3.779510 2.462322 3.690777 3.173613 0.000000 3.648611 4.031114 4.957217 3.072482 2.661059 3.785904 1.406471 3.700723 2.462520 3.412238 5.145966 0.000000 5.018527 5.080152 7.209538 6.819828 3.745298 2.456200 3.749430 1.408540 2.626688 4.879790 2.859404 5.029245 0.000000 5.041667 5.101952 7.142416 5.725048 3.743297 3.731823 2.465728 2.615338 1.407664 4.978528 5.015417 2.862498 3.311142 0.000000 4.797289 5.003000 6.478684 6.901860 3.893718 2.425979 4.761547 2.818310 4.272685 4.523575 1.416935 6.167063 2.462605 5.402640 0.000000 4.867575 5.050594 6.332218 4.333436 3.901867 4.755782 2.428347 4.269012 2.811348 4.755334 6.158422 1.417462 5.404575 2.458244 6.990156 0.000000 5.398955 5.468637 7.404137 7.445713 4.315266 2.807914 4.747394 2.430817 3.860891 5.220531 2.459772 6.116877 1.416191 4.704986 1.416662 6.671843 0.000000 5.449442 5.511996 7.294129 5.508242 4.321532 4.737422 2.818409 3.854584 2.429604 5.398347 6.107561 2.464734 4.706240 1.415811 6.672553 1.415578 6.081823 0.000000 3.206502 2.866950 1.397721 1.246359 2.644508 3.967298 3.408576 4.977798 4.715056 1.527001 4.614527 3.562925 6.287213 5.826720 6.000693 4.935872 6.709743 5.907769 0.000000 3.069991 2.539974 2.350720 3.322702 2.174321 2.694721 3.574548 4.015186 4.416887 1.098900 2.785319 4.450437 5.057115 5.769363 4.140312 5.790535 5.094699 6.342689 2.142275 0.000000 3.505212 4.089432 4.531801 5.398856 2.951257 2.185929 4.334823 3.462490 4.538164 3.043014 1.096003 5.602713 3.955129 5.916282 2.181408 6.762675 3.450435 6.895982 4.334438 2.315356 0.000000 3.608418 4.102603 4.336538 2.203469 2.959390 4.337026 2.175559 4.542203 3.455609 3.308787 5.595514 1.092074 5.922959 3.954571 6.762385 2.188130 6.896936 3.456219 2.983861 4.357026 5.859671 0.000000 5.860426 5.824814 8.142830 7.547786 4.592265 3.455198 4.284292 2.184362 2.948785 5.782811 3.954710 5.407656 1.095333 3.147460 3.454210 5.502964 2.183911 4.554508 7.134399 6.062372 5.050418 6.398466 0.000000 5.867578 5.839999 8.092484 6.785882 4.584983 4.258484 3.463372 2.928013 2.182824 5.845356 5.387166 3.957930 3.136981 1.095444 5.493890 3.451430 4.545503 2.184630 6.814286 6.542646 6.384760 5.050000 2.619573 0.000000 5.525671 5.715112 6.981492 7.686046 4.810612 3.420610 5.799317 3.913345 5.366153 5.253696 2.179020 7.199392 3.450294 6.491803 1.095088 8.067668 2.178489 7.767558 6.692013 4.682064 2.507703 7.736351 4.352548 6.543973 0.000000 5.606728 5.768915 6.803770 4.620301 4.819720 5.795022 3.420636 5.362852 3.906627 5.514959 7.191474 2.175387 6.493757 3.446797 8.067958 1.095310 7.767025 2.177179 5.436829 6.584252 7.737632 2.514369 6.552827 4.351308 9.140018 0.000000 6.433395 6.423726 8.451480 8.536408 5.409689 3.903426 5.780629 3.425532 4.785622 6.292533 3.447304 7.125442 2.178330 5.451628 2.176254 7.579253 1.095576 6.860561 7.791304 6.122179 4.347616 7.945186 2.511873 5.102862 2.499679 8.669984 0.000000 6.484171 6.472933 8.334090 6.463799 5.415832 5.768743 3.914037 4.776499 3.424798 6.477365 7.114768 3.452294 5.449460 2.178654 7.578243 2.177554 6.858214 1.095706 6.941588 7.429379 7.943149 4.355604 5.107613 2.513969 8.668833 2.501302 7.538989 0.000000 4.523322 4.290263 0.995700 2.405213 4.506241 5.710556 5.358805 6.854169 6.676651 3.255894 6.068368 5.369802 8.110748 7.784371 7.457558 6.696462 8.362951 7.783322 1.968284 3.339624 5.498504 4.586489 9.014940 8.780914 7.964321 7.024888 9.419424 8.784194 0.000000 C15H10Br2O2 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 0 371.9672999999998 AuxInfo=1/0/N:17,18,15,16,13,14,11,12,8,9,6,7,10,19,5,2,1,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,19.1/rA:29BrBrOO1CC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7s8;s2s5;s6;s7;s8;s9;s11;s12;s13s15;s14s16;s3s4s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2751954 0.2249121 0.2222422 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= 8778 NPrTT= 44355 LenC2= 8120 LenP2D= 27280. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 212 RedAO= T EigKep= 2.55D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 208 208 208 208 209 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -753.593727238734 -753.310359375812 0.283367862921 -753.730367556600 -0.420008180788 -753.794078342868 -0.063710786268 -753.856521316889 -0.062442974021 -753.869408993352 -0.012887676463 -753.873294589478 -0.003885596126 -753.873645892942 -0.000351303464 -753.873688377701 -0.000042484759 -753.873691361339 -0.000002983638 -753.873691713722 -0.000000352383 -753.873691771260 -0.000000057538 -753.873691775778 -0.000000004518 -753.873691776689 -0.000000000911 -753.873691776731 -0.000000000042 -753.873691776791 -0.000000000060 -753.873691776775 0.000000000016 -753.873691777 17 7.324520904362e+02 -4.314586429537e+03 1.543661546737e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882351. IVT= 156328 IEndB= 156328 NGot= 939524096 MDV= 684473438 LenX= 684473438 LenY= 684428053 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523590 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259734920. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 88 vectors produced by pass 0 Test12= 1.06D-14 1.11D-09 XBig12= 6.51D+02 1.54D+01. AX will form 88 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.06D-14 1.11D-09 XBig12= 1.48D+02 2.78D+00. 87 vectors produced by pass 2 Test12= 1.06D-14 1.11D-09 XBig12= 7.18D-01 1.25D-01. 87 vectors produced by pass 3 Test12= 1.06D-14 1.11D-09 XBig12= 5.33D-04 1.67D-03. 76 vectors produced by pass 4 Test12= 1.06D-14 1.11D-09 XBig12= 1.28D-07 4.15D-05. 17 vectors produced by pass 5 Test12= 1.06D-14 1.11D-09 XBig12= 2.01D-11 4.14D-07. 3 vectors produced by pass 6 Test12= 1.06D-14 1.11D-09 XBig12= 4.25D-15 5.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 445 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.928 11.699 241.351 26.668 -9.609 165.217 414.561 23.044 504.703 87.781 -29.338 339.450 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2471.600S 2018-04-25T06:45:04.000+02:00 -18.83094 -18.78901 -10.06651 -10.00351 -9.99891 -9.93200 -9.92886 -9.92843 -9.92621 -9.92430 -9.92256 -9.92104 -9.92055 -9.91787 -9.91694 -9.91306 -9.91065 -1.03954 -0.95986 -0.83780 -0.78672 -0.78074 -0.74742 -0.72477 -0.70047 -0.68672 -0.68554 -0.66104 -0.63218 -0.59146 -0.56751 -0.54466 -0.53217 -0.51996 -0.48240 -0.47633 -0.45168 -0.44521 -0.43556 -0.42745 -0.41741 -0.40941 -0.40404 -0.39200 -0.38638 -0.38039 -0.37594 -0.36124 -0.35587 -0.33473 -0.33021 -0.32605 -0.32039 -0.31070 -0.30426 -0.29704 -0.26767 -0.26649 -0.25998 -0.25432 -0.25307 -0.24910 -0.23539 -0.22969 -0.20781 -0.12272 -0.10381 -0.07181 -0.04897 -0.04230 -0.01065 -0.00551 0.01558 0.03498 0.04269 0.06087 0.06146 0.06426 0.06485 0.08108 0.08574 0.09606 0.10521 0.11439 0.11619 0.12202 0.12627 0.12950 0.14194 0.15899 0.16223 0.16649 0.17521 0.19252 0.19871 0.20192 0.21284 0.22180 0.23516 0.24173 0.25480 0.26452 0.27363 0.27628 0.28621 0.29496 0.29941 0.30688 0.31098 0.31512 0.31788 0.32691 0.34234 0.34646 0.35439 0.35622 0.35776 0.36835 0.36922 0.37243 0.37610 0.38326 0.38597 0.39068 0.39616 0.40278 0.40571 0.40857 0.41550 0.42272 0.42929 0.43573 0.43896 0.45735 0.46665 0.46922 0.47815 0.48242 0.49497 0.50361 0.50944 0.51848 0.52368 0.53294 0.55556 0.58015 0.58556 0.59246 0.59522 0.59856 0.60656 0.62043 0.63363 0.63866 0.64759 0.67424 0.68740 0.69815 0.71779 0.76892 0.78485 0.80084 0.80883 0.81429 0.83453 0.86682 0.89240 0.90015 0.92007 0.92871 0.94277 0.96998 0.98823 0.99138 0.99689 1.02502 1.05366 1.07329 1.12814 1.14341 1.15877 1.18875 1.21033 1.21597 1.24592 1.26258 1.27910 1.32128 1.38217 1.44591 1.47959 1.57041 1.71239 6.13224 7.51104 22.26599 22.39563 22.44003 22.50710 22.56394 22.58140 22.58562 22.61467 22.63579 22.66671 22.70208 22.71792 22.72956 22.78610 22.80396 41.43560 41.52039 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 Br Br O O C C C C C C C C C C C C C C C H H H H H H H H H H 0.016360 0.069316 -0.397250 -0.207176 -0.556555 0.451180 0.356771 0.158851 0.165991 -0.541767 -0.382317 -0.363149 -0.390073 -0.401891 -0.250571 -0.253819 -0.227244 -0.224629 0.266327 0.350801 0.246843 0.307005 0.246165 0.243919 0.232509 0.232152 0.231853 0.230235 0.390164 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 Br Br O O C C C C C C C C C C C C C C C 0.016360 0.069316 -0.007086 -0.207176 -0.556555 0.451180 0.356771 0.158851 0.165991 -0.190966 -0.135474 -0.056144 -0.143908 -0.157972 -0.018062 -0.021667 0.004609 0.005606 0.266327 0.00000 -4.62769579e-01 -3.20079969e-01 -2.55695781e-01 2.15927618e+02 1.16989972e+01 2.41350553e+02 2.66676895e+01 -9.60878101e+00 1.65216717e+02 -0.0007 -0.0005 0.0003 3.7378 6.2228 7.9814 42.6274 44.8484 61.1687 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.5969 44.8275 61.1670 76.4465 91.4450 101.7219 132.2875 141.7580 152.5148 167.3104 200.7212 229.3402 234.6627 301.3208 311.8793 413.0374 417.8298 443.2324 469.6548 500.2396 509.5678 563.0387 567.6156 577.1233 617.4662 630.7032 647.6613 671.4312 708.3359 730.2988 750.1278 758.2347 767.0146 798.3210 804.6930 854.4384 883.2047 895.5592 921.3585 952.1784 969.6390 989.9349 997.1054 1001.4967 1022.6920 1027.6816 1034.7274 1068.5870 1107.7410 1122.3916 1143.2088 1169.8675 1178.5080 1188.7359 1234.6224 1252.7182 1255.6725 1298.3174 1305.6614 1360.9161 1375.4093 1410.0403 1440.8594 1445.8698 1465.0604 1492.5362 1591.8959 1599.1155 1615.2334 1616.6879 1670.2004 3116.0096 3127.2358 3129.3551 3134.5441 3143.2802 3148.8190 3161.1656 3167.0428 3184.4234 3520.3503 8.5577 8.0218 9.4103 10.3586 5.7216 9.8854 10.3001 7.0777 3.8662 19.6808 6.3852 9.2781 6.5779 4.2611 6.9852 6.4540 3.1459 4.8610 3.2355 3.7174 4.7562 4.1586 4.6025 4.5837 6.9435 1.6822 3.8368 4.8808 5.9030 5.3811 1.9495 1.9169 2.1315 2.3602 3.2404 6.1989 1.5172 1.5204 4.9963 1.4526 1.4004 1.3515 5.3206 1.4046 3.6427 2.4142 2.1699 2.4768 1.9207 1.7535 1.2104 1.2326 1.0851 1.6655 2.7224 2.3861 1.5682 1.5557 1.8880 2.1017 5.0081 3.2928 2.2371 2.7647 2.5242 4.2736 6.6757 6.9680 7.2447 7.0010 8.8676 1.0860 1.0868 1.0862 1.0891 1.0916 1.0943 1.0977 1.1002 1.0959 1.0642 0.0091 0.0095 0.0207 0.0357 0.0282 0.0603 0.1062 0.0838 0.0530 0.3246 0.1516 0.2875 0.2134 0.2279 0.4003 0.6487 0.3236 0.5627 0.4205 0.5481 0.7276 0.7767 0.8737 0.8995 1.5597 0.3943 0.9482 1.2964 1.7450 1.6909 0.6463 0.6493 0.7388 0.8862 1.2362 2.6664 0.6973 0.7184 2.4989 0.7760 0.7757 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