Gaussian 09 GINC-KIMIK2034 CBGUSER 000276544 EM64L-G09RevD.01 21-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 365.9858999999998 0 1 AuxInfo=1/0/N:16,13,12,11,9,7,8,14,15,10,6,5,4,19,18,17,2,1,3/E:(8,9)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:30BrBrNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s6s7;s8;s4;s6;s11;s10;s10;s12s13;s3;s1s15s17;s2s14s17;s7;s8;s9;s11;s12;s14;s15;s13;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4686.inp" -scrdir="/scratch/" chk=000276544.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 000276544 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 79 79 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 19 17 29 30 5 6 11 7 8 9 12 9 20 10 21 22 14 15 13 23 16 24 16 27 19 25 18 26 28 18 19 1.8952 1.8952 1.3759 1.0071 1.0071 1.4854 1.4355 1.3824 1.4917 1.3385 1.478 1.3833 1.3527 1.0765 1.4723 1.0933 1.0755 1.4055 1.4055 1.4104 1.0868 1.4098 1.0867 1.393 1.0888 1.3884 1.093 1.3884 1.093 1.0891 1.4176 1.4176 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 29 5 5 6 4 4 7 4 4 9 5 5 9 5 5 10 6 6 7 8 8 14 4 4 13 6 6 16 11 11 16 10 10 19 10 10 18 12 12 13 3 3 18 1 1 15 2 2 14 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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 30 30 6 11 11 7 8 8 9 12 12 9 20 20 10 21 21 7 22 22 14 15 15 13 23 23 16 24 24 16 27 27 19 25 25 18 26 26 13 28 28 18 19 19 15 17 17 14 17 17 121.9104 121.9104 116.1786 107.4648 131.8589 120.6763 105.2079 127.2094 127.5827 107.8738 120.7598 131.3663 110.2471 121.4392 128.3137 123.8114 121.4936 114.695 109.2064 122.5922 128.2014 119.9715 119.9719 120.0506 118.2496 121.4909 120.2596 118.1839 121.3676 120.4485 121.0501 119.0961 119.8538 119.7213 119.809 120.4695 119.7213 119.8087 120.4697 121.0803 119.0948 119.8249 121.299 121.2991 117.4019 121.9092 116.5385 121.5523 121.9092 116.5386 121.5523 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 30 30 6 6 11 11 5 5 11 11 5 5 6 6 4 4 8 8 4 4 7 7 4 4 12 12 4 4 9 9 5 5 20 20 5 5 21 21 8 8 15 15 8 8 14 14 4 4 23 23 6 6 24 24 11 11 27 27 10 10 25 25 10 10 26 26 3 3 19 19 3 3 18 18 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 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 17 17 17 17 17 17 17 17 17 17 17 17 5 5 5 5 6 6 6 6 11 11 11 11 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 16 19 19 19 19 18 18 18 18 18 18 18 18 19 19 19 19 18 19 18 19 7 8 7 8 9 12 9 12 13 23 13 23 9 20 9 20 10 21 10 21 7 22 7 22 16 24 16 24 6 22 6 22 14 15 14 15 19 25 19 25 18 26 18 26 16 27 16 27 13 28 13 28 12 28 12 28 2 17 2 17 1 17 1 17 1 15 1 15 2 14 2 14 -0.1471 179.8582 -179.858 0.1473 -0.001 179.9982 179.9993 -0.0015 0.0007 -179.9992 -179.9996 0.0005 179.9993 -0.0012 -0.0004 179.9992 0.001 -179.9984 -179.9982 0.0024 -179.9993 0.0007 -0.0003 179.9997 -0.0001 179.9997 179.9998 -0.0004 -0.0003 179.9993 179.9998 -0.0005 -0.0006 179.9996 179.9987 -0.001 -90.4496 90.4344 89.5504 -89.5656 -178.979 1.1764 0.1363 -179.7082 178.9792 -1.1763 -0.1362 179.7084 0.0 179.9999 -179.9996 0.0003 -0.0001 179.9998 -179.9997 0.0001 0.0002 -179.9996 -179.9996 0.0005 -179.9996 -0.0078 -0.1562 179.8357 179.9991 0.0074 0.1556 -179.8361 0.1295 -179.8784 -179.8756 0.1165 -0.1291 179.8786 179.876 -0.1163 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 180 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 30 30 30 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= 9045 NPrTT= 45552 LenC2= 8039 LenP2D= 26415. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 214 RedAO= T EigKep= 4.28D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01133 0.01144 0.01475 0.01679 0.01732 0.01738 0.01792 0.01824 0.01882 0.01949 0.02009 0.02010 0.02018 0.02025 0.02034 0.02039 0.02074 0.02079 0.02088 0.02102 0.02137 0.02139 0.02150 0.02151 0.02180 0.02201 0.02902 0.11647 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16013 0.16123 0.18277 0.18486 0.22002 0.22031 0.22510 0.22634 0.23010 0.23495 0.23703 0.24512 0.24861 0.24995 0.25000 0.25000 0.25076 0.26046 0.31797 0.32695 0.34395 0.34450 0.34468 0.34547 0.34917 0.34963 0.35189 0.35214 0.35626 0.36460 0.36673 0.36893 0.41123 0.41374 0.42413 0.43091 0.43934 0.45476 0.45979 0.46060 0.46463 0.46780 0.47311 0.47537 0.48762 0.50315 0.51852 0.57442 RFO step: Lambda=-8.99725876D-07. 1 2 0.00056622 0.00000026 0.00000017 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 3.72315 3.72314 2.61059 1.92211 1.92211 2.81898 2.71100 2.65496 2.80046 2.58998 2.79229 2.66171 2.60750 2.06165 2.82461 2.07997 2.06512 2.68185 2.68185 2.68411 2.07215 2.68171 2.07072 2.67604 2.07042 2.65190 2.06637 2.65190 2.06637 2.07094 2.70102 2.70102 2.09604 2.09604 2.09111 1.87411 2.30424 2.10483 1.85125 2.21549 2.21644 1.88388 2.10495 2.29435 1.90817 2.15739 2.21762 2.17350 2.07274 2.03695 1.90736 2.17133 2.20450 2.10956 2.10956 2.06390 2.07246 2.11816 2.09257 2.07004 2.11276 2.10039 2.10606 2.08927 2.08786 2.09954 2.09237 2.09126 2.09954 2.09236 2.09127 2.10803 2.08937 2.08579 2.14007 2.14007 2.00305 2.06782 2.06520 2.15016 2.06781 2.06520 2.15016 0.00062 -3.14121 3.14121 -0.00062 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 0.00000 -3.14158 -3.14159 0.00001 -3.14157 0.00000 0.00002 -3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14158 0.00000 -1.58141 1.58037 1.56021 -1.56120 -3.12147 0.02509 0.00045 -3.13617 3.12146 -0.02508 -0.00046 3.13618 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -3.13736 0.00071 -0.00073 3.13733 3.13738 -0.00069 0.00074 -3.13733 0.00503 -3.14008 -3.13635 0.00172 -0.00504 3.14007 3.13634 -0.00173 0.00019 0.00019 -0.00019 -0.00004 -0.00004 0.00019 0.00006 0.00001 0.00007 -0.00017 0.00004 0.00000 -0.00005 -0.00002 -0.00003 -0.00002 -0.00008 0.00003 0.00003 -0.00001 -0.00003 0.00002 -0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00003 -0.00004 -0.00002 0.00018 0.00018 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00007 -0.00011 0.00018 -0.00004 -0.00001 0.00005 0.00003 0.00010 -0.00013 0.00002 -0.00001 -0.00001 0.00006 0.00005 -0.00011 0.00000 0.00001 -0.00001 0.00002 -0.00005 0.00003 0.00000 -0.00008 0.00007 0.00000 0.00005 -0.00005 0.00003 -0.00004 0.00001 0.00003 -0.00004 0.00001 0.00000 0.00007 -0.00007 0.00005 0.00005 -0.00010 0.00007 -0.00010 0.00003 0.00007 -0.00010 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00028 0.00028 -0.00003 -0.00004 -0.00004 -0.00005 -0.00007 0.00000 -0.00018 0.00005 -0.00014 0.00006 0.00012 -0.00006 -0.00024 -0.00002 -0.00005 0.00004 0.00004 -0.00014 -0.00003 -0.00018 -0.00002 0.00006 -0.00002 -0.00010 -0.00004 -0.00010 -0.00004 -0.00002 -0.00012 -0.00012 -0.00021 -0.00021 0.00042 -0.00001 0.00001 0.00000 0.00003 -0.00010 0.00007 0.00003 -0.00001 -0.00002 -0.00002 0.00030 -0.00029 -0.00007 -0.00014 0.00021 -0.00003 0.00030 -0.00026 0.00002 0.00002 -0.00004 0.00000 -0.00003 0.00004 0.00000 -0.00006 0.00006 0.00001 0.00007 -0.00008 -0.00013 0.00015 -0.00001 -0.00013 0.00015 -0.00001 0.00000 0.00008 -0.00008 0.00021 0.00021 -0.00042 -0.00019 -0.00017 0.00037 -0.00019 -0.00017 0.00037 0.00005 0.00004 -0.00004 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00002 -0.00004 -0.00009 -0.00005 -0.00003 0.00000 0.00009 0.00005 0.00003 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 0.00003 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00003 0.00002 -0.00001 -0.00001 -0.00003 -0.00002 0.00088 0.00088 -0.00042 -0.00005 -0.00005 0.00062 0.00020 0.00004 0.00028 -0.00029 0.00016 -0.00001 -0.00014 -0.00001 0.00005 -0.00005 -0.00016 0.00006 0.00006 0.00004 -0.00004 0.00014 -0.00007 0.00000 0.00001 -0.00002 -0.00009 -0.00001 -0.00009 -0.00003 0.00041 0.00042 0.00009 0.00009 -0.00019 0.00010 -0.00003 -0.00007 -0.00024 -0.00043 0.00067 -0.00018 -0.00001 0.00019 0.00008 0.00058 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0.00005 0.00010 -0.00025 0.00001 0.00006 -0.00002 -0.00007 -0.00019 -0.00007 -0.00021 0.00010 0.00010 -0.00010 -0.00007 -0.00004 -0.00009 0.00006 -0.00001 -0.00012 -0.00013 -0.00012 -0.00013 -0.00005 0.00029 0.00029 -0.00012 -0.00012 0.00024 0.00009 -0.00002 -0.00007 -0.00021 -0.00054 0.00074 -0.00014 -0.00003 0.00017 0.00006 0.00088 -0.00094 0.00003 -0.00016 0.00013 0.00020 0.00059 -0.00079 0.00008 0.00008 -0.00015 0.00008 -0.00029 0.00021 0.00003 -0.00053 0.00051 -0.00001 0.00036 -0.00035 0.00000 -0.00012 0.00012 0.00000 -0.00013 0.00013 0.00001 0.00046 -0.00047 0.00031 0.00031 -0.00061 0.00021 -0.00059 0.00038 0.00021 -0.00059 0.00038 0.00022 0.00019 -0.00019 -0.00022 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00006 -0.00070 -0.00004 -0.00068 -0.00045 -0.00075 0.00017 -0.00012 0.00045 0.00075 -0.00018 0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00028 -0.00013 0.00002 0.00016 0.00029 0.00014 -0.00002 -0.00017 -0.00026 -0.00011 -0.00023 -0.00008 0.00025 0.00010 0.00023 0.00007 3.72431 3.72431 2.61014 1.92202 1.92202 2.81954 2.71113 2.65501 2.80055 2.58973 2.79230 2.66176 2.60748 2.06158 2.82442 2.07990 2.06491 2.68195 2.68195 2.68401 2.07208 2.68167 2.07064 2.67610 2.07041 2.65178 2.06625 2.65178 2.06625 2.07089 2.70131 2.70131 2.09592 2.09592 2.09134 1.87420 2.30423 2.10476 1.85105 2.21496 2.21718 1.88374 2.10493 2.29452 1.90823 2.15827 2.21668 2.17352 2.07258 2.03708 1.90756 2.17192 2.20371 2.10963 2.10964 2.06375 2.07254 2.11787 2.09278 2.07007 2.11223 2.10089 2.10604 2.08963 2.08751 2.09955 2.09224 2.09139 2.09955 2.09224 2.09139 2.10804 2.08983 2.08532 2.14037 2.14037 2.00244 2.06803 2.06462 2.15054 2.06802 2.06462 2.15054 0.00084 -3.14102 3.14102 -0.00084 0.00001 -3.14158 -3.14159 0.00000 -0.00001 3.14159 -3.14159 0.00000 -3.14158 0.00000 0.00000 3.14159 -0.00001 -3.14158 3.14158 0.00001 -3.14155 0.00000 0.00004 -3.14159 0.00000 3.14158 -3.14159 -0.00001 0.00000 3.14159 3.14159 0.00000 0.00001 -3.14158 3.14158 -0.00001 -1.58147 1.57967 1.56017 -1.56189 -3.12193 0.02435 0.00063 -3.13628 3.12191 -0.02433 -0.00064 3.13630 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -3.13763 0.00058 -0.00072 3.13749 3.13767 -0.00055 0.00072 -3.13749 0.00477 -3.14019 -3.13658 0.00164 -0.00479 3.14018 3.13656 -0.00166 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000193 0.000054 0.003508 0.000566 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.745157e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 19 17 29 30 5 6 11 7 8 9 12 9 20 10 21 22 14 15 13 23 16 24 16 27 19 25 18 26 28 18 19 1.9702 1.9702 1.3815 1.0171 1.0171 1.4917 1.4346 1.4049 1.4819 1.3706 1.4776 1.4085 1.3798 1.091 1.4947 1.1007 1.0928 1.4192 1.4192 1.4204 1.0965 1.4191 1.0958 1.4161 1.0956 1.4033 1.0935 1.4033 1.0935 1.0959 1.4293 1.4293 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-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 = 0.0002|-DE/DX = 0.0002 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 17 17 29 5 5 6 4 4 7 4 4 9 5 5 9 5 5 10 6 6 7 8 8 14 4 4 13 6 6 16 11 11 16 10 10 19 10 10 18 12 12 13 3 3 18 1 1 15 2 2 14 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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 30 30 6 11 11 7 8 8 9 12 12 9 20 20 10 21 21 7 22 22 14 15 15 13 23 23 16 24 24 16 27 27 19 25 25 18 26 26 13 28 28 18 19 19 15 17 17 14 17 17 120.0941 120.0942 119.8117 107.3788 132.0234 120.5979 106.069 126.9384 126.9926 107.9386 120.6049 131.4565 109.3302 123.6094 127.0604 124.5322 118.7591 116.7086 109.2835 124.4083 126.3083 120.8687 120.8688 118.2528 118.743 121.3614 119.8955 118.6046 121.0521 120.3433 120.6683 119.7062 119.6256 120.295 119.8838 119.8206 120.295 119.8836 119.8209 120.7814 119.7118 119.5068 122.6168 122.6168 114.7665 118.4771 118.3273 123.1953 118.477 118.3274 123.1953 -DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0002|-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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 29 29 30 30 6 6 11 11 5 5 11 11 5 5 6 6 4 4 8 8 4 4 7 7 4 4 12 12 4 4 9 9 5 5 20 20 5 5 21 21 8 8 15 15 8 8 14 14 4 4 23 23 6 6 24 24 11 11 27 27 10 10 25 25 10 10 26 26 3 3 19 19 3 3 18 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 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 17 17 17 17 17 17 17 17 17 17 17 5 5 5 5 6 6 6 6 11 11 11 11 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 16 19 19 19 19 18 18 18 18 18 18 18 18 19 19 19 18 19 18 19 7 8 7 8 9 12 9 12 13 23 13 23 9 20 9 20 10 21 10 21 7 22 7 22 16 24 16 24 6 22 6 22 14 15 14 15 19 25 19 25 18 26 18 26 16 27 16 27 13 28 13 28 12 28 12 28 2 17 2 17 1 17 1 17 1 15 1 15 2 14 2 0.0352 -179.9781 179.978 -0.0353 -0.0002 -180.0001 -180.0003 -0.0002 0.0001 180.0 -179.9998 0.0 -180.0 0.0 0.0 180.0 0.0003 -179.9993 180.0001 0.0005 -179.9988 0.0 0.0014 -179.9999 0.0 179.9996 -179.9998 -0.0002 0.0001 180.0 179.9998 -0.0002 -0.0002 -179.9997 179.9994 -0.0002 -90.608 90.5484 89.3932 -89.4503 -178.8472 1.4377 0.0259 -179.6891 178.8467 -1.4372 -0.0265 179.6897 0.0 180.0 -179.9999 0.0 0.0 180.0 -180.0 0.0 0.0 180.0 -180.0 0.0 -179.7573 0.0405 -0.0421 179.7557 179.7586 -0.0394 0.0423 -179.7557 0.2882 -179.9136 -179.6995 0.0988 -0.2889 179.913 179.6988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 365.9858999999998 AuxInfo=1/0/N:16,13,12,11,9,7,8,14,15,10,6,5,4,19,18,17,2,1,3/E:(8,9)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:30BrBrNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s6s7;s8;s4;s6;s11;s10;s10;s12s13;s3;s1s15s17;s2s14s17;s7;s8;s9;s11;s12;s14;s15;s13;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.631435 0.000000 3.024249 3.024251 0.000000 7.463388 7.463513 8.003250 0.000000 6.125912 6.126044 6.526911 1.485393 0.000000 8.122301 8.122573 8.669261 1.435462 2.355163 0.000000 6.161240 6.161554 6.484581 2.365213 1.491749 2.308591 0.000000 5.369117 5.369111 5.675053 2.530346 1.338506 3.655116 2.540183 0.000000 7.372233 7.372610 7.797607 2.355263 2.334903 1.477972 1.352700 3.624319 0.000000 4.187427 4.187425 4.202933 3.889657 2.480383 4.807700 3.067863 1.472259 4.381412 0.000000 8.279094 8.279108 8.889032 1.382427 2.618783 2.448776 3.732576 3.217525 3.669878 4.687266 0.000000 9.429862 9.430149 10.052311 2.450547 3.672979 1.383300 3.662149 4.915429 2.607718 6.149557 2.848234 0.000000 9.578316 9.578379 10.257239 2.397072 3.842547 2.782342 4.685793 4.602856 4.236850 6.064284 1.410380 2.440381 0.000000 4.691823 2.881151 3.706410 4.724743 3.355915 5.551970 3.725630 2.492036 5.016063 1.405451 5.524892 6.884458 6.872509 0.000000 2.881150 4.691822 3.706408 4.724660 3.355814 5.551802 3.725412 2.492042 5.015829 1.405452 5.524884 6.884292 6.872472 2.434934 0.000000 10.084831 10.085018 10.769364 2.783302 4.243385 2.396461 4.658159 5.285523 3.832369 6.672427 2.440561 1.409757 1.393006 7.448335 7.448228 0.000000 2.828866 2.828864 1.375938 6.643963 5.174438 7.363441 5.240849 4.299141 6.578802 2.826997 7.513298 8.743487 8.883425 2.448887 2.448887 9.417501 0.000000 1.895227 4.151498 2.435077 6.042209 4.618103 6.785037 4.762697 3.762991 6.076528 2.416116 6.884373 8.142690 8.237916 2.797595 1.388352 8.780937 1.417644 0.000000 4.151497 1.895227 2.435076 6.042276 4.618179 6.785177 4.762870 3.762988 6.076723 2.416116 6.884381 8.142833 8.237949 1.388354 2.797595 8.781029 1.417641 2.422659 0.000000 5.494377 5.494730 5.654364 3.391013 2.249319 3.361676 1.076513 2.873138 2.189582 2.850182 4.729004 4.687654 5.746475 3.335062 3.334817 5.729492 4.501687 4.125740 4.125940 0.000000 5.840482 5.840345 6.200971 2.819088 2.125059 4.165569 3.524241 1.093304 4.452742 2.169752 3.011117 5.266164 4.414531 3.061529 3.061640 5.349249 4.849618 4.306858 4.306780 3.956837 0.000000 7.919269 7.919738 8.318083 3.376764 3.385282 2.247980 2.187640 4.638727 1.075463 5.248129 4.630367 2.974393 5.006887 5.788816 5.788545 4.348197 7.186868 6.729417 6.729652 2.685199 5.509681 0.000000 8.079240 8.079125 8.668720 2.159151 2.946818 3.444880 4.302546 3.074744 4.513101 4.509817 1.086821 3.934976 2.171449 5.340622 5.340697 3.421982 7.301861 6.682533 6.682475 5.189041 2.508862 5.532589 0.000000 10.057202 10.057573 10.673812 3.445408 4.511979 2.158578 4.191423 5.811801 2.931329 6.945736 3.934910 1.086722 3.422951 7.630775 7.630568 2.172813 9.408640 8.828640 8.828821 5.119176 6.259797 2.895718 5.021607 0.000000 5.784788 3.018918 4.591651 4.576760 3.393923 5.388009 3.824431 2.704230 4.972704 2.167313 5.300135 6.643429 6.580658 1.093006 3.423906 7.151719 3.439345 3.890571 2.158971 3.607942 3.161824 5.750203 5.136995 7.391889 0.000000 3.018923 5.784787 4.591653 4.576603 3.393741 5.387698 3.824051 2.704233 4.972282 2.167311 5.300114 6.643119 6.580584 3.423904 1.093007 7.151516 3.439347 2.158972 3.890571 3.607539 3.162008 5.749717 5.137126 7.391506 4.323922 0.000000 10.306446 10.306441 11.017527 3.381536 4.758965 3.871060 5.720194 5.344012 5.323825 6.816002 2.160563 3.423442 1.088773 7.615838 7.615841 2.153103 9.641956 8.987729 8.987729 6.767122 4.964254 6.091303 2.487524 4.316984 7.295884 7.295883 0.000000 11.132879 11.133084 11.855082 3.872375 5.330585 3.381609 5.680436 6.369123 4.748165 7.761208 3.423912 2.160287 2.153095 8.524685 8.524571 1.089136 10.505012 9.860000 9.860100 6.741995 6.393314 5.114035 4.315759 2.490111 8.196327 8.196113 2.476668 0.000000 2.553615 4.018647 1.007093 8.573011 7.103894 9.219068 7.030460 6.265992 8.325466 4.811829 9.459983 10.597175 10.822607 4.534371 4.049356 11.325878 2.091024 2.668664 3.356188 6.183473 6.780930 8.814933 9.238145 11.202186 5.486970 4.765907 11.581391 12.408026 0.000000 4.018645 2.553618 1.007093 8.573044 7.103929 9.219140 7.030542 6.265991 8.325567 4.811830 9.459988 10.597252 10.822625 4.049359 4.534370 11.325929 2.091024 3.356189 2.668664 6.183566 6.780896 8.815058 9.238116 11.202286 4.765906 5.486972 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 365.9858999999998 AuxInfo=1/0/N:16,13,12,11,9,7,8,14,15,10,6,5,4,19,18,17,2,1,3/E:(8,9)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:30BrBrNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s6s7;s8;s4;s6;s11;s10;s10;s12s13;s3;s1s15s17;s2s14s17;s7;s8;s9;s11;s12;s14;s15;s13;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.852284 0.000000 3.160782 3.160785 0.000000 7.550673 7.551159 8.144133 0.000000 6.218058 6.218596 6.664315 1.491739 0.000000 8.220297 8.221242 8.824046 1.434600 2.358341 0.000000 6.254901 6.256083 6.621358 2.375968 1.481938 2.331075 0.000000 5.437453 5.437449 5.777931 2.561451 1.370556 3.688224 2.553196 0.000000 7.486769 7.488104 7.964335 2.355250 2.335334 1.477616 1.379829 3.657927 0.000000 4.254438 4.254435 4.283388 3.946306 2.536768 4.870657 3.109934 1.494721 4.448865 0.000000 8.365487 8.365585 9.032169 1.404946 2.646728 2.466536 3.764202 3.256312 3.691062 4.749316 0.000000 9.546497 9.547440 10.231912 2.469713 3.700538 1.408514 3.711222 4.969903 2.631167 6.234995 2.866827 0.000000 9.674789 9.675003 10.415991 2.431167 3.881519 2.818221 4.736565 4.653669 4.272997 6.139792 1.420372 2.464963 0.000000 4.769141 2.913347 3.758027 4.805922 3.433160 5.641136 3.791499 2.534754 5.109374 1.419175 5.611234 6.997103 6.973405 0.000000 2.913350 4.769140 3.758028 4.805596 3.432745 5.640551 3.790671 2.534755 5.108544 1.419175 5.611170 6.996556 6.973278 2.436160 0.000000 10.199493 10.200093 10.949208 2.818323 4.284989 2.431393 4.714691 5.348783 3.865166 6.763450 2.464685 1.419099 1.416099 7.565979 7.565635 0.000000 2.932087 2.932088 1.381465 6.778426 5.306004 7.509266 5.367333 4.396492 6.733613 2.901923 7.650799 8.913519 9.036054 2.491706 2.491707 9.589641 0.000000 1.970204 4.239450 2.465773 6.138964 4.710792 6.893200 4.850506 3.820722 6.193195 2.447994 6.984947 8.275072 8.353845 2.799133 1.403324 8.915860 1.429319 0.000000 4.239450 1.970203 2.465774 6.139213 4.711088 6.893668 4.851138 3.820720 6.193865 2.447993 6.984996 8.275524 8.353949 1.403323 2.799133 8.916145 1.429320 2.407817 0.000000 5.610996 5.612433 5.805514 3.424744 2.275130 3.392451 1.090977 2.916447 2.215535 2.917232 4.784970 4.742231 5.815778 3.418719 3.417718 5.797268 4.643763 4.230560 4.231350 0.000000 5.935083 5.934603 6.337318 2.805822 2.131080 4.156105 3.522857 1.100673 4.456091 2.219133 2.994855 5.270149 4.407316 3.132155 3.132537 5.357717 4.978958 4.396157 4.395890 3.999934 0.000000 8.024106 8.025745 8.471621 3.401951 3.395818 2.280911 2.209959 4.677688 1.092816 5.311062 4.679555 3.031575 5.076595 5.874292 5.873342 4.414168 7.328178 6.835750 6.836548 2.684422 5.525721 0.000000 8.153101 8.152814 8.795402 2.186274 2.979200 3.469239 4.333020 3.107317 4.540355 4.561056 1.096534 3.963279 2.184584 5.414216 5.414397 3.454699 7.423727 6.768539 6.768396 5.247897 2.489373 5.585361 0.000000 10.182067 10.183258 10.862603 3.469348 4.542211 2.185611 4.244412 5.871603 2.956809 7.037183 3.962589 1.095780 3.457062 7.749699 7.749034 2.187625 9.586240 8.968911 8.969472 5.171319 6.272100 2.952759 5.059010 0.000000 5.862578 2.990849 4.630435 4.667821 3.474434 5.484556 3.888913 2.751489 5.066208 2.180856 5.399509 6.764496 6.695238 1.093478 3.432103 7.281038 3.471439 3.892517 2.165914 3.681403 3.233369 5.836838 5.224845 7.517761 0.000000 2.990858 5.862577 4.630437 4.667221 3.473701 5.483483 3.887477 2.751487 5.064718 2.180853 5.399387 6.763487 6.694998 3.432101 1.093478 7.280399 3.471440 2.165917 3.892517 3.679750 3.234023 5.835137 5.225173 7.516541 4.344391 0.000000 10.402278 10.402266 11.176412 3.425120 4.807889 3.913775 5.777553 5.401931 5.366969 6.895874 2.181785 3.452434 1.095621 7.720135 7.720140 2.177070 9.795624 9.105611 9.105606 6.844675 4.966278 6.167921 2.509844 4.354938 7.415277 7.415282 0.000000 11.252565 11.253188 12.042781 3.914122 5.379149 3.426492 5.746840 6.438375 4.791587 7.858679 3.452080 2.180924 2.176008 8.649317 8.648972 1.095892 10.684567 10.002433 10.002724 6.817923 6.406184 5.192758 4.351153 2.515837 8.333047 8.332406 2.497454 0.000000 2.663442 4.170650 1.017138 8.694240 7.221833 9.355793 7.150651 6.349221 8.476310 4.873515 9.582641 10.758697 10.960913 4.574667 4.079190 11.486213 2.086180 2.681538 3.380614 6.318610 6.897509 8.954167 9.344059 11.374128 5.519956 4.777400 11.719294 12.576310 0.000000 4.170647 2.663448 1.017138 8.694371 7.221976 9.356048 7.150968 6.349223 8.476670 4.873517 9.582669 10.758953 10.960973 4.079192 4.574669 11.486377 2.086182 3.380615 2.681540 6.319000 6.897386 8.954616 9.343986 11.374454 4.777399 5.519959 11.719294 12.576482 1.760060 0.000000 0.3078833 0.1064374 0.0846177 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= 208 208 208 208 208 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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= 9045 NPrTT= 45552 LenC2= 8009 LenP2D= 26217. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 214 RedAO= T EigKep= 4.73D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 208 208 208 208 208 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -696.607071151425 -696.692881678383 -0.085810526958 -696.855915608618 -0.163033930236 -696.847293064702 0.008622543917 -696.867800107978 -0.020507043277 -696.872270132280 -0.004470024301 -696.872367789440 -0.000097657160 -696.872387572501 -0.000019783061 -696.872388251493 -0.000000678992 -696.872388399772 -0.000000148279 -696.872388411983 -0.000000012211 -696.872388413338 -0.000000001355 -696.872388413448 -0.000000000110 -696.872388413465 -0.000000000017 -696.872388413 14 6.764685511856e+02 -3.950424706581e+03 1.406097985068e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754161. IVT= 158566 IEndB= 158566 NGot= 939524096 MDV= 674739016 LenX= 674739016 LenY= 674692779 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 3.69861667e-01 1.97276105e-05 -1.55218886e-02 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 35 35 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.007796857 0.026728246 -0.001970845 0.007800881 -0.026726805 -0.001975391 0.006802556 0.000000812 -0.001655202 0.007267834 0.000004074 -0.013581447 -0.026573187 0.000003977 -0.022550805 0.018341202 0.000000738 0.000375530 0.019188020 -0.000003404 0.017333416 0.015294688 -0.000003965 0.018477437 -0.021015128 -0.000001370 0.003164945 -0.002112054 0.000000513 0.000064775 -0.002278109 -0.000002293 0.008421659 -0.010710638 0.000000685 -0.003462142 -0.000575071 -0.000003654 0.014442628 -0.005034099 -0.008205324 0.001423538 -0.005039082 0.008203764 0.001423223 -0.011832324 0.000001784 -0.007626872 0.009362133 0.000002345 -0.002269240 -0.000822380 -0.014546907 0.000351578 -0.000826982 0.014545701 0.000354454 0.008401518 0.000002390 -0.007038358 -0.005688729 -0.000001953 0.003847565 -0.000067931 0.000002538 -0.012482145 0.002585886 -0.000000971 0.005916923 -0.003053372 0.000000909 -0.005223455 -0.000151560 -0.000456307 -0.000025137 -0.000151297 0.000456025 -0.000025253 -0.003260396 -0.000000877 0.003682517 -0.004725322 -0.000000451 0.000759701 0.000537093 0.010118581 -0.000075931 0.000538992 -0.010118800 -0.000077667 0.026728246 0.008861277 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -696.883861202418 -696.883900642737 -0.000039440319 -696.883887600918 0.000013041820 -696.883903908174 -0.000016307256 -696.883904694198 -0.000000786025 -696.883904779674 -0.000000085476 -696.883904786647 -0.000000006973 -696.883904787163 -0.000000000515 -696.883904787255 -0.000000000092 -696.883904787262 -0.000000000007 -696.883904787 10 6.755878726997e+02 -3.918477306122e+03 1.390598988623e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754161. IVT= 158566 IEndB= 158566 NGot= 939524096 MDV= 674739016 LenX= 674739016 LenY= 674692779 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= 23005 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.025980 -9.985587 -9.970549 -9.970531 -9.931256 -9.927845 -9.927819 -9.926261 -9.925697 -9.911189 -9.910845 -9.910197 -9.910079 -9.907290 -9.906686 -9.906348 -9.904522 -0.871387 -0.807658 -0.799254 -0.777690 -0.756516 -0.744538 -0.711727 -0.684856 -0.675989 -0.656649 -0.646742 -0.591361 -0.568832 -0.552506 -0.545021 -0.515507 -0.498126 -0.494562 -0.489669 -0.455387 -0.429733 -0.423662 -0.420169 -0.409173 -0.402333 -0.388463 -0.384302 -0.378306 -0.373381 -0.353743 -0.353573 -0.352115 -0.329912 -0.326257 -0.307326 -0.303511 -0.293076 -0.290805 -0.289476 -0.273942 -0.269400 -0.268508 -0.251946 -0.226383 -0.211928 -0.195067 -0.192014 -0.099052 -0.074884 -0.057180 -0.043691 -0.039855 -0.038518 -0.001355 0.018628 0.038752 0.043397 0.044934 0.049099 0.054689 0.057289 0.078096 0.081130 0.098872 0.107719 0.113465 0.122029 0.122889 0.125318 0.130014 0.133578 0.154888 0.157773 0.164789 0.168551 0.176317 0.190047 0.196038 0.202092 0.208000 0.217693 0.227211 0.229011 0.245806 0.249737 0.268090 0.270719 0.281376 0.281723 0.298418 0.306870 0.319088 0.322854 0.327887 0.331666 0.337136 0.342271 0.345568 0.348395 0.355297 0.359730 0.366227 0.366391 0.377964 0.380744 0.382684 0.385939 0.391167 0.393150 0.397011 0.408273 0.408304 0.409302 0.414228 0.422939 0.424275 0.427095 0.428353 0.433755 0.451164 0.451260 0.455228 0.464740 0.474781 0.477615 0.490969 0.509372 0.514561 0.524139 0.540823 0.544292 0.553758 0.556548 0.562742 0.592387 0.610817 0.614894 0.620846 0.627531 0.636188 0.666244 0.694481 0.710176 0.735451 0.745868 0.764475 0.766622 0.776118 0.809768 0.833057 0.843198 0.874259 0.909437 0.925922 0.942610 0.957127 0.959412 0.972342 0.993252 1.007213 1.016928 1.029029 1.047979 1.049546 1.097987 1.145387 1.148746 1.168517 1.170548 1.213331 1.244178 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-0.19344 -0.21633 0.16890 -0.18609 -0.10157 -0.54871 -0.46524 -0.68782 0.04258 -0.02920 -0.01334 -0.00630 0.05245 -0.10613 -0.07895 0.16983 -0.01331 0.19557 0.01660 -0.01096 0.46518 -0.32336 -0.69330 -0.58752 -0.01544 0.00515 0.00527 -0.01356 -0.00756 -0.00752 -0.00086 -0.00765 0.02386 0.03861 -0.00135 0.00921 0.00368 0.00582 -0.01131 0.00053 -0.02051 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 30 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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|30 H 1S|2S 1.21429 0.78813 1.27531 1.02785 1.35642 0.46587 0.25934 0.55454 0.02085 0.01180 0.02324 1.21429 0.78813 1.27521 1.02794 1.35644 0.46578 0.25941 0.55455 0.02085 0.01180 0.02324 1.15902 0.83137 0.81207 0.76223 0.95705 1.00422 1.19915 0.19308 0.22911 0.52977 1.17433 0.81375 0.75143 0.47547 0.89620 0.78538 0.92859 -0.04421 0.22242 -0.10526 1.17445 0.81380 0.76265 0.40259 0.91285 0.75541 0.91232 -0.13964 0.22324 -0.22446 1.17437 0.81383 0.75643 0.43221 0.93065 0.77252 0.89999 -0.13571 0.22249 -0.20971 1.17439 0.81401 0.75155 0.57387 0.94709 0.76793 0.89016 0.13420 0.24806 0.12196 1.17438 0.81394 0.74707 0.60640 0.90523 0.74224 0.94674 0.05682 0.26211 0.20099 1.17443 0.81403 0.75574 0.55463 0.90942 0.74557 0.93801 0.10363 0.24714 0.17201 1.17432 0.81398 0.74950 0.42131 0.89415 0.90179 0.81348 -0.09744 -0.21151 0.20589 1.17437 0.81403 0.75108 0.55348 0.92076 0.75784 0.93713 0.08357 0.24290 0.14725 1.17437 0.81405 0.75019 0.56052 0.92154 0.76152 0.93362 0.05723 0.25053 0.19766 1.17441 0.81415 0.75411 0.52346 0.91163 0.76126 0.92915 0.02570 0.25331 0.10058 1.17438 0.81397 0.75278 0.54612 0.89335 0.94463 0.77926 0.07004 0.17778 0.21294 1.17438 0.81397 0.75278 0.54611 0.89336 0.94462 0.77925 0.07010 0.17775 0.21294 1.17443 0.81416 0.75618 0.52154 0.93755 0.75303 0.90786 0.15309 0.24802 -0.03344 1.17437 0.81401 0.76422 0.29382 0.84894 0.91530 0.81324 -0.01755 -0.46490 0.14640 1.17444 0.81397 0.73393 0.72519 0.89976 0.76230 0.88117 0.17432 -0.06781 0.29159 1.17444 0.81397 0.73393 0.72520 0.89972 0.76234 0.88118 0.17432 -0.06782 0.29159 0.51245 0.22881 0.51280 0.24413 0.51361 0.23510 0.51657 0.24821 0.51579 0.23842 0.51106 0.22482 0.51106 0.22480 0.51586 0.25818 0.51596 0.25837 0.48692 0.19014 0.48692 0.19013 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 Br Br N C C C C C C C C C C C C C C C C H H H H H H H H H H H 0.002363 0.002364 -0.677066 0.101905 0.406786 0.342929 -0.423220 -0.455930 -0.414616 0.334525 -0.382409 -0.421233 -0.247777 -0.365241 -0.365259 -0.232418 0.712150 -0.388878 -0.388872 0.258744 0.243075 0.251294 0.235214 0.245793 0.264119 0.264137 0.225966 0.225674 0.322940 0.322941 0.00000 2.87265497e-01 -2.13514059e-06 -3.78969901e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7302 0.0000 -0.0096 0.7302 -106.5913 -134.5620 -123.2286 0.0017 -3.5622 -0.0061 14.8694 -13.1014 -1.7680 0.0017 -3.5622 -0.0061 -167.8151 0.0393 4.8005 -65.6185 0.0212 -27.3440 -119.6871 0.0110 3.0438 0.0130 -8671.7166 -1879.3893 -669.9411 0.0655 -121.6577 -0.0254 0.2083 54.2800 0.1722 -2100.1168 -1786.5168 -473.7202 -0.0162 4.3484 0.0072 0 -696.8839048 6.425E-9 1.073E-4 11.055008,-9.7405628,-1.3144452,0.001261,-2.6483855,-0.0045089 C01 [X(C16H11Br2N1)] 0.2872655 -0.0000021 -0.0037897 @ 0.000129516 0.000139443 -0.000024197 0.000129423 -0.000139356 -0.000024301 -0.000164298 -0.000000126 0.000019470 -0.000100849 0.000000574 0.000096479 0.000435267 0.000003519 0.000062547 -0.000102169 -0.000000119 -0.000091935 -0.000024615 0.000000473 -0.000014744 -0.000171621 -0.000001037 -0.000046762 0.000002685 -0.000000052 -0.000035076 -0.000097982 0.000001143 0.000084901 -0.000060930 0.000000160 0.000014830 -0.000074155 -0.000000140 0.000038101 0.000040451 -0.000000018 0.000046381 0.000073505 -0.000032556 -0.000040630 0.000071681 0.000032966 -0.000048249 -0.000017152 0.000000015 -0.000049624 0.000554409 0.000000556 -0.000114818 -0.000344861 -0.000019905 0.000075570 -0.000345626 0.000019205 0.000075595 -0.000071367 -0.000000128 -0.000086978 0.000002949 -0.000004210 -0.000023564 0.000092265 -0.000000124 0.000059296 0.000018741 -0.000000019 -0.000040654 0.000079411 0.000000061 -0.000008487 -0.000001737 0.000047392 0.000012723 -0.000002006 -0.000047703 0.000012975 -0.000039779 -0.000000019 -0.000029346 0.000014402 -0.000000011 0.000063059 -0.000012821 -0.000038290 0.000008751 -0.000012736 0.000038305 0.000008687 365.9858999999998 AuxInfo=1/0/N:16,13,12,11,9,7,8,14,15,10,6,5,4,19,18,17,2,1,3/E:(8,9)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:30BrBrNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s6s7;s8;s4;s6;s11;s10;s10;s12s13;s3;s1s15s17;s2s14s17;s7;s8;s9;s11;s12;s14;s15;s13;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000276544 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C16H11Br2N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 365.9858999999998 0 1 AuxInfo=1/0/N:16,13,12,11,9,7,8,14,15,10,6,5,4,19,18,17,2,1,3/E:(8,9)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:30BrBrNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s6s7;s8;s4;s6;s11;s10;s10;s12s13;s3;s1s15s17;s2s14s17;s7;s8;s9;s11;s12;s14;s15;s13;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5102.inp" -scrdir="/scratch/" chk=000276544-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 000276544 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 79 79 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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| 0.000554 0.000106 0.003491 0.000937 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.259996e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1155.4065488387 214 490 214 64 64 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 30 30 30 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 0 365.9858999999998 AuxInfo=1/0/N:16,13,12,11,9,7,8,14,15,10,6,5,4,19,18,17,2,1,3/E:(8,9)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:30BrBrNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s6s7;s8;s4;s6;s11;s10;s10;s12s13;s3;s1s15s17;s2s14s17;s7;s8;s9;s11;s12;s14;s15;s13;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.852284 0.000000 3.160782 3.160785 0.000000 7.550672 7.551158 8.144133 0.000000 6.218058 6.218596 6.664315 1.491738 0.000000 8.220296 8.221242 8.824045 1.434600 2.358341 0.000000 6.254900 6.256083 6.621358 2.375968 1.481938 2.331075 0.000000 5.437453 5.437448 5.777931 2.561451 1.370556 3.688224 2.553197 0.000000 7.486769 7.488103 7.964334 2.355251 2.335334 1.477616 1.379829 3.657928 0.000000 4.254438 4.254434 4.283387 3.946306 2.536768 4.870657 3.109934 1.494721 4.448865 0.000000 8.365488 8.365585 9.032169 1.404946 2.646728 2.466536 3.764202 3.256313 3.691062 4.749317 0.000000 9.546497 9.547440 10.231912 2.469713 3.700538 1.408515 3.711223 4.969904 2.631168 6.234996 2.866827 0.000000 9.674789 9.675002 10.415990 2.431167 3.881519 2.818221 4.736565 4.653669 4.272997 6.139792 1.420371 2.464962 0.000000 4.769141 2.913346 3.758027 4.805922 3.433161 5.641136 3.791499 2.534754 5.109375 1.419175 5.611234 6.997104 6.973405 0.000000 2.913350 4.769139 3.758027 4.805596 3.432745 5.640550 3.790671 2.534755 5.108544 1.419175 5.611170 6.996557 6.973277 2.436160 0.000000 10.199493 10.200093 10.949208 2.818324 4.284989 2.431394 4.714692 5.348783 3.865166 6.763450 2.464685 1.419098 1.416099 7.565980 7.565635 0.000000 2.932087 2.932088 1.381465 6.778425 5.306004 7.509265 5.367332 4.396491 6.733613 2.901923 7.650799 8.913519 9.036053 2.491706 2.491706 9.589641 0.000000 1.970204 4.239450 2.465773 6.138963 4.710792 6.893199 4.850505 3.820721 6.193195 2.447994 6.984947 8.275073 8.353845 2.799133 1.403324 8.915860 1.429319 0.000000 4.239449 1.970203 2.465773 6.139212 4.711088 6.893668 4.851138 3.820720 6.193865 2.447993 6.984997 8.275525 8.353949 1.403323 2.799133 8.916146 1.429320 2.407817 0.000000 5.610996 5.612432 5.805514 3.424743 2.275130 3.392450 1.090977 2.916447 2.215534 2.917232 4.784970 4.742231 5.815778 3.418719 3.417718 5.797268 4.643762 4.230559 4.231350 0.000000 5.935083 5.934603 6.337317 2.805822 2.131080 4.156105 3.522858 1.100673 4.456092 2.219133 2.994855 5.270149 4.407316 3.132155 3.132537 5.357717 4.978958 4.396157 4.395890 3.999934 0.000000 8.024106 8.025744 8.471621 3.401951 3.395818 2.280911 2.209959 4.677688 1.092816 5.311062 4.679555 3.031575 5.076595 5.874292 5.873342 4.414168 7.328177 6.835749 6.836548 2.684422 5.525721 0.000000 8.153101 8.152814 8.795401 2.186274 2.979200 3.469238 4.333021 3.107318 4.540355 4.561057 1.096534 3.963279 2.184583 5.414217 5.414397 3.454699 7.423727 6.768539 6.768397 5.247897 2.489373 5.585361 0.000000 10.182066 10.183257 10.862603 3.469349 4.542211 2.185611 4.244412 5.871604 2.956809 7.037183 3.962589 1.095780 3.457063 7.749699 7.749034 2.187625 9.586239 8.968911 8.969472 5.171319 6.272101 2.952758 5.059010 0.000000 5.862579 2.990849 4.630435 4.667821 3.474434 5.484555 3.888914 2.751489 5.066208 2.180856 5.399509 6.764496 6.695238 1.093478 3.432103 7.281038 3.471439 3.892518 2.165915 3.681403 3.233370 5.836837 5.224845 7.517761 0.000000 2.990858 5.862576 4.630437 4.667221 3.473701 5.483482 3.887476 2.751486 5.064718 2.180854 5.399388 6.763488 6.694998 3.432101 1.093478 7.280399 3.471440 2.165917 3.892517 3.679749 3.234023 5.835136 5.225174 7.516541 4.344391 0.000000 10.402277 10.402265 11.176412 3.425120 4.807889 3.913775 5.777554 5.401932 5.366969 6.895874 2.181785 3.452433 1.095622 7.720135 7.720140 2.177071 9.795624 9.105610 9.105606 6.844674 4.966278 6.167921 2.509844 4.354939 7.415277 7.415282 0.000000 11.252565 11.253188 12.042781 3.914122 5.379149 3.426492 5.746841 6.438375 4.791587 7.858680 3.452080 2.180923 2.176009 8.649318 8.648972 1.095892 10.684566 10.002432 10.002724 6.817923 6.406185 5.192758 4.351153 2.515838 8.333047 8.332406 2.497454 0.000000 2.663442 4.170650 1.017137 8.694240 7.221833 9.355793 7.150651 6.349221 8.476310 4.873515 9.582641 10.758697 10.960912 4.574667 4.079190 11.486213 2.086180 2.681538 3.380614 6.318610 6.897509 8.954167 9.344060 11.374128 5.519956 4.777399 11.719294 12.576310 0.000000 4.170647 2.663447 1.017138 8.694371 7.221976 9.356047 7.150967 6.349222 8.476670 4.873517 9.582669 10.758954 10.960972 4.079191 4.574669 11.486377 2.086182 3.380615 2.681540 6.319000 6.897386 8.954615 9.343986 11.374454 4.777398 5.519959 11.719294 12.576482 1.760060 0.000000 C16H11Br2N 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 0 365.9858999999998 AuxInfo=1/0/N:16,13,12,11,9,7,8,14,15,10,6,5,4,19,18,17,2,1,3/E:(8,9)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:30BrBrNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s6s7;s8;s4;s6;s11;s10;s10;s12s13;s3;s1s15s17;s2s14s17;s7;s8;s9;s11;s12;s14;s15;s13;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3078833 0.1064374 0.0846177 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= 9045 NPrTT= 45552 LenC2= 8009 LenP2D= 26217. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 214 RedAO= T EigKep= 4.73D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 208 208 208 208 208 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -696.643201830681 -696.717330899270 -0.074129068590 -696.871508806620 -0.154177907350 -696.868419180635 0.003089625985 -696.878022421200 -0.009603240565 -696.883711850814 -0.005689429614 -696.883890551918 -0.000178701104 -696.883906137325 -0.000015585407 -696.883907405438 -0.000001268113 -696.883907492492 -0.000000087053 -696.883907515530 -0.000000023038 -696.883907517034 -0.000000001505 -696.883907517321 -0.000000000286 -696.883907517306 0.000000000015 -696.883907517 14 6.755878498315e+02 -3.918477282806e+03 1.390598976619e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754509. IVT= 158914 IEndB= 158914 NGot= 939524096 MDV= 674738668 LenX= 674738668 LenY= 674692431 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523578 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604766. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 92 vectors produced by pass 0 Test12= 1.03D-14 1.08D-09 XBig12= 9.89D+02 1.64D+01. AX will form 92 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.03D-14 1.08D-09 XBig12= 1.87D+02 2.79D+00. 90 vectors produced by pass 2 Test12= 1.03D-14 1.08D-09 XBig12= 1.06D+00 1.18D-01. 90 vectors produced by pass 3 Test12= 1.03D-14 1.08D-09 XBig12= 9.24D-04 2.63D-03. 79 vectors produced by pass 4 Test12= 1.03D-14 1.08D-09 XBig12= 2.12D-07 4.24D-05. 18 vectors produced by pass 5 Test12= 1.03D-14 1.08D-09 XBig12= 2.10D-11 5.48D-07. 3 vectors produced by pass 6 Test12= 1.03D-14 1.08D-09 XBig12= 3.44D-15 5.57D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 462 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 360.067 0.012 187.910 -7.935 0.061 150.055 660.686 0.019 334.797 6.663 0.102 321.729 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2164.100S 2018-03-21T11:46:38.000+01:00 -14.02598 -9.98559 -9.97055 -9.97053 -9.93126 -9.92785 -9.92782 -9.92626 -9.92570 -9.91119 -9.91084 -9.91020 -9.91008 -9.90729 -9.90669 -9.90635 -9.90452 -0.87139 -0.80766 -0.79925 -0.77769 -0.75652 -0.74454 -0.71173 -0.68486 -0.67599 -0.65665 -0.64674 -0.59136 -0.56883 -0.55251 -0.54502 -0.51551 -0.49813 -0.49456 -0.48967 -0.45539 -0.42973 -0.42366 -0.42017 -0.40917 -0.40233 -0.38846 -0.38430 -0.37831 -0.37338 -0.35374 -0.35357 -0.35211 -0.32991 -0.32626 -0.30733 -0.30351 -0.29308 -0.29080 -0.28948 -0.27394 -0.26940 -0.26851 -0.25195 -0.22638 -0.21193 -0.19507 -0.19201 -0.09905 -0.07488 -0.05718 -0.04369 -0.03985 -0.03852 -0.00136 0.01863 0.03877 0.04340 0.04494 0.04910 0.05469 0.05730 0.07810 0.08113 0.09887 0.10772 0.11347 0.12203 0.12289 0.12532 0.13001 0.13358 0.15489 0.15777 0.16479 0.16855 0.17632 0.19005 0.19604 0.20209 0.20800 0.21769 0.22721 0.22901 0.24581 0.24974 0.26809 0.27072 0.28137 0.28172 0.29841 0.30687 0.31908 0.32285 0.32789 0.33167 0.33714 0.34227 0.34557 0.34840 0.35530 0.35973 0.36623 0.36639 0.37796 0.38074 0.38268 0.38594 0.39117 0.39315 0.39701 0.40827 0.40830 0.40930 0.41423 0.42294 0.42428 0.42710 0.42835 0.43376 0.45116 0.45126 0.45523 0.46474 0.47478 0.47762 0.49097 0.50937 0.51456 0.52415 0.54082 0.54429 0.55376 0.55655 0.56274 0.59239 0.61082 0.61490 0.62085 0.62752 0.63619 0.66624 0.69448 0.71018 0.73545 0.74587 0.76448 0.76663 0.77611 0.80977 0.83305 0.84320 0.87426 0.90944 0.92592 0.94261 0.95713 0.95941 0.97234 0.99325 1.00721 1.01693 1.02903 1.04798 1.04954 1.09799 1.14539 1.14875 1.16852 1.17055 1.21333 1.24418 1.27707 1.28532 1.35874 1.37081 1.43898 1.44644 1.46118 7.47229 8.22996 22.24414 22.36533 22.47807 22.52881 22.54993 22.55097 22.58467 22.60734 22.64231 22.68089 22.68461 22.70550 22.73431 22.75355 22.77706 22.79681 31.49235 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 Br Br N C C C C C C C C C C C C C C C C H H H H H H H H H H H 0.002361 0.002362 -0.677054 0.101911 0.406773 0.342916 -0.423194 -0.455946 -0.414609 0.334525 -0.382396 -0.421225 -0.247781 -0.365235 -0.365252 -0.232423 0.712154 -0.388886 -0.388880 0.258737 0.243075 0.251290 0.235212 0.245790 0.264115 0.264132 0.225968 0.225676 0.322943 0.322943 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 N C C C C C C C C C C C C C C C C 0.002361 0.002362 -0.031168 0.101911 0.406773 0.342916 -0.164457 -0.212871 -0.163319 0.334525 -0.147185 -0.175435 -0.021814 -0.101120 -0.101120 -0.006747 0.712154 -0.388886 -0.388880 0.00000 -2.87296094e-01 -7.92563415e-07 -1.65070047e-04 3.60067335e+02 1.15941287e-02 1.87910326e+02 -7.93491169e+00 6.09898236e-02 1.50055045e+02 -44.2083 -1.3941 -0.8616 -0.0001 0.0003 0.0005 4.9211 30.2749 38.8068 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -44.2029 30.2712 38.8046 81.0211 96.4945 115.2309 149.7564 163.3526 181.8369 197.0415 243.4670 257.0724 280.1587 308.3031 333.6271 388.8637 418.6827 431.1751 455.3028 465.4133 482.3680 515.6201 516.4044 553.0581 559.5152 566.2222 642.9739 648.5497 697.1869 711.2400 730.6687 749.9078 764.6398 778.1915 792.9225 813.0629 851.2475 858.0159 882.3555 885.3600 900.1045 902.8815 942.3402 949.2613 983.6724 1015.9786 1029.7093 1037.7957 1043.1926 1069.8107 1112.8161 1169.1192 1192.3385 1201.6027 1235.4173 1236.3332 1273.6622 1310.1609 1319.8987 1334.4194 1355.5342 1394.3991 1406.4502 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