Gaussian 09 GINC-KIMIK2064 CBGUSER 000238017 EM64L-G09RevD.01 9-Jan-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 268.0484999999998 0 1 AuxInfo=1/0/N:15,12,13,10,11,8,9,16,6,7,14,1,5,4,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,16.2/rA:27BrNN2N2NC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHH/rB:;;;;s2;s2s3;s7;s4s8;s6;s6;s10;s11;s3s4s5;s9;s1s12s13;s2;s8;s10;s11;s12;s13;s15;s15;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11897.inp" -scrdir="/scratch/" chk=000238017.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000238017 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 79 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 2 3 3 4 4 5 5 5 6 6 7 8 8 9 10 10 11 11 12 12 13 13 15 15 15 16 6 7 17 7 14 9 14 14 26 27 10 11 8 9 18 15 12 19 13 20 16 21 16 22 23 24 25 1.9092 1.4268 1.4016 1.0243 1.3708 1.3871 1.3634 1.3873 1.3824 1.0081 1.0093 1.4152 1.4063 1.4195 1.4041 1.081 1.4908 1.3936 1.0879 1.3952 1.0948 1.3974 1.0916 1.3969 1.092 1.0996 1.1038 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 9 14 14 26 2 2 10 2 2 3 7 7 9 4 4 8 6 6 12 6 6 13 10 10 16 11 11 16 3 3 4 9 9 9 23 23 24 1 1 12 2 2 2 3 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 15 15 15 16 16 16 7 17 17 14 14 26 27 27 10 11 11 3 8 8 9 18 18 8 15 15 12 19 19 13 20 20 16 21 21 16 22 22 4 5 5 23 24 25 24 25 25 12 13 13 128.6681 115.6862 115.5376 116.0583 116.5804 119.4083 119.0154 117.7185 116.0768 123.9351 119.9623 120.1293 118.1086 121.7586 118.1427 121.6891 120.1681 121.9483 116.7562 121.295 119.9348 120.8071 119.2572 119.7398 120.8245 119.4356 119.4156 119.8356 120.7486 119.7588 119.5666 120.6744 125.4869 117.0101 117.4757 111.3247 112.0507 111.1704 107.2361 107.6985 107.1229 119.3357 119.4764 121.1878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 17 17 6 6 17 17 14 14 7 7 14 14 9 9 26 26 27 27 2 2 11 11 2 2 10 10 2 2 3 3 7 7 18 18 4 4 4 8 8 8 6 6 19 19 6 6 20 20 10 10 21 21 11 11 22 22 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 6 6 6 6 7 7 7 7 7 7 14 14 9 9 14 14 14 14 14 14 10 10 10 10 11 11 11 11 8 8 8 8 9 9 9 9 15 15 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 10 11 10 11 3 8 3 8 2 8 4 5 8 15 3 5 3 4 3 4 12 19 12 19 13 20 13 20 9 18 9 18 4 15 4 15 23 24 25 23 24 25 16 21 16 21 16 22 16 22 1 13 1 13 1 12 1 12 165.4276 -16.4237 -10.5861 167.5627 -1.0774 179.5946 174.9413 -4.3868 -179.9521 -0.6492 1.7953 -176.2494 0.8297 -179.4258 -1.892 176.1445 -12.6336 169.1608 -170.0325 11.7619 178.4434 -1.8988 0.2162 179.8741 -178.4216 1.7078 -0.3409 179.7884 179.0648 -1.0604 -0.2516 179.6231 0.1574 -179.5756 -179.7193 0.5477 -120.6073 -0.52 119.316 59.139 179.2263 -60.9377 0.0109 179.8976 -179.6523 0.2344 0.2384 -179.9121 -179.8892 -0.0397 179.9205 -0.1149 0.0348 179.9994 179.9543 -0.0103 0.1065 -179.8581 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 162 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 27 27 27 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= 6903 NPrTT= 35070 LenC2= 6269 LenP2D= 20820. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 183 RedAO= T EigKep= 6.60D-04 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00498 0.00887 0.01393 0.01496 0.01529 0.01726 0.01776 0.01846 0.01887 0.01917 0.01928 0.01966 0.01987 0.02045 0.02071 0.02109 0.02121 0.02134 0.02148 0.02158 0.02204 0.05075 0.07319 0.07446 0.14023 0.15990 0.16000 0.16000 0.16000 0.16000 0.16003 0.16006 0.16016 0.16036 0.16282 0.18125 0.21976 0.22630 0.23132 0.23671 0.24450 0.24820 0.24999 0.25000 0.25008 0.25120 0.25729 0.32856 0.33292 0.33702 0.33812 0.34141 0.34603 0.34681 0.35135 0.36213 0.37994 0.40649 0.40964 0.41572 0.43525 0.43696 0.43929 0.44469 0.45723 0.46180 0.46224 0.46392 0.46662 0.47070 0.49011 0.49225 0.49886 0.52989 0.61783 RFO step: Lambda=-7.36558465D-07. 1 2 3 0.00198697 0.00000409 0.00000000 0.00000895 0.00000853 0.00000853 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 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 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 3.71659 2.67630 2.63798 1.93111 2.57906 2.59595 2.59173 2.59705 2.59929 1.91925 1.92019 2.69146 2.68718 2.69970 2.66576 2.06792 2.85931 2.66119 2.07409 2.66635 2.06034 2.66456 2.06650 2.66187 2.06739 2.08914 2.07975 2.08935 2.29580 1.99981 1.98757 2.02368 2.02423 2.09004 2.07020 2.12286 2.04005 2.16694 2.07620 2.09476 2.06611 2.12231 2.05688 2.11922 2.10708 2.12364 2.03640 2.12314 2.11258 2.09564 2.07496 2.09444 2.07184 2.11691 2.07787 2.09807 2.10725 2.09530 2.08750 2.10039 2.21562 2.03624 2.03132 1.94004 1.91134 1.93894 1.89971 1.87413 1.89862 2.08448 2.08872 2.10998 3.13638 -0.00611 -0.00198 3.13872 0.00690 -3.13563 -3.13791 0.00275 3.14058 -0.00004 -0.00277 3.14048 -0.00061 -3.14125 0.00311 -3.14014 0.00653 -3.13359 3.13431 -0.00580 3.14124 -0.00011 0.00049 -3.14086 3.14156 -0.00043 -0.00095 3.14025 -3.13846 0.00297 0.00217 -3.13958 -0.00182 3.13877 3.13993 -0.00266 -2.11579 -0.01609 2.08156 1.02675 3.12645 -1.05908 0.00038 3.14153 -3.14145 -0.00030 0.00054 -3.14082 -3.14066 0.00117 3.14045 -0.00081 -0.00069 3.14122 -3.14091 0.00036 0.00045 -3.14147 0.00006 -0.00016 -0.00011 -0.00002 -0.00004 -0.00017 0.00006 -0.00015 0.00000 0.00011 0.00007 0.00010 0.00003 0.00005 0.00012 0.00012 0.00005 0.00004 0.00007 0.00015 -0.00004 0.00015 0.00005 0.00011 0.00004 0.00005 0.00003 0.00006 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00003 -0.00003 0.00005 -0.00004 -0.00001 -0.00013 0.00009 0.00003 -0.00007 0.00005 0.00002 -0.00005 0.00007 -0.00003 0.00004 0.00000 -0.00003 0.00000 0.00003 -0.00003 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00009 -0.00008 -0.00002 0.00000 -0.00004 0.00002 0.00003 -0.00002 0.00001 0.00002 0.00003 -0.00005 0.00003 0.00003 0.00000 0.00001 -0.00004 -0.00004 -0.00001 -0.00002 -0.00001 -0.00001 0.00005 -0.00006 0.00002 0.00002 -0.00005 0.00005 -0.00002 -0.00012 0.00011 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00004 0.00005 -0.00005 0.00009 0.00002 0.00012 -0.00013 0.00013 0.00018 0.00017 0.00008 0.00004 -0.00007 0.00018 0.00016 -0.00006 0.00004 0.00006 0.00010 -0.00008 0.00018 0.00010 0.00017 0.00009 0.00010 0.00004 0.00010 0.00000 -0.00014 0.00013 0.00012 -0.00002 -0.00003 0.00021 -0.00033 -0.00012 0.00006 0.00005 0.00002 0.00000 -0.00002 -0.00010 0.00003 0.00007 0.00008 0.00013 -0.00021 -0.00004 0.00006 -0.00001 -0.00001 0.00029 -0.00029 0.00007 -0.00008 0.00002 0.00002 -0.00006 0.00004 -0.00006 0.00007 -0.00001 0.00012 -0.00005 0.00010 -0.00006 -0.00003 -0.00008 0.00006 0.00003 -0.00009 -0.00118 -0.00150 -0.00097 -0.00130 -0.00006 -0.00034 -0.00027 -0.00055 0.00022 0.00051 0.00024 -0.00114 0.00009 0.00020 -0.00054 0.00084 -0.00141 -0.00264 0.00267 0.00144 -0.00078 -0.00042 -0.00047 -0.00012 0.00065 0.00134 0.00032 0.00100 -0.00063 -0.00032 -0.00091 -0.00060 0.00059 0.00047 0.00029 0.00016 -0.00003 -0.00007 -0.00014 0.00008 0.00005 -0.00002 0.00040 0.00023 0.00005 -0.00013 -0.00011 0.00013 -0.00081 -0.00057 -0.00048 -0.00018 -0.00031 0.00000 0.00034 0.00003 0.00010 -0.00021 0.00008 -0.00020 -0.00019 -0.00001 -0.00014 -0.00034 -0.00007 -0.00016 -0.00015 0.00005 -0.00004 0.00013 -0.00008 0.00014 0.00013 0.00011 0.00005 0.00002 0.00009 0.00024 -0.00006 0.00012 0.00005 0.00006 0.00003 0.00003 0.00008 0.00007 0.00004 -0.00006 0.00003 -0.00030 -0.00001 0.00011 0.00010 -0.00015 0.00017 -0.00003 -0.00014 -0.00043 0.00028 0.00016 -0.00003 0.00016 -0.00012 -0.00019 0.00021 -0.00001 0.00014 -0.00002 -0.00012 0.00001 0.00011 -0.00011 0.00006 0.00001 -0.00008 0.00016 -0.00009 -0.00007 0.00038 -0.00041 0.00003 -0.00004 0.00007 0.00004 0.00009 -0.00014 -0.00002 0.00010 0.00013 -0.00022 0.00263 0.00315 0.00100 0.00152 -0.00338 -0.00253 -0.00176 -0.00091 -0.00007 -0.00094 0.00149 0.00116 0.00042 0.00045 -0.00124 -0.00090 -0.00230 -0.00261 0.00217 0.00187 0.00093 0.00037 0.00044 -0.00012 -0.00046 -0.00091 0.00007 -0.00038 -0.00059 -0.00113 0.00027 -0.00027 0.00000 -0.00002 0.00054 0.00051 -0.00061 -0.00047 -0.00043 -0.00058 -0.00044 -0.00041 -0.00082 -0.00006 -0.00026 0.00050 -0.00019 -0.00081 0.00028 -0.00035 0.00092 0.00070 0.00016 -0.00006 -0.00042 -0.00020 0.00020 0.00042 0.00005 -0.00016 -0.00014 -0.00006 -0.00005 -0.00032 0.00005 -0.00029 -0.00003 0.00023 0.00013 0.00021 -0.00005 0.00007 0.00031 0.00027 -0.00001 0.00006 0.00015 0.00033 -0.00014 0.00030 0.00015 0.00023 0.00011 0.00013 0.00012 0.00017 0.00004 -0.00020 0.00016 -0.00018 -0.00003 0.00014 0.00036 -0.00043 0.00005 0.00003 -0.00008 -0.00041 0.00028 0.00014 -0.00014 0.00019 -0.00006 -0.00012 0.00034 -0.00022 0.00009 0.00004 -0.00013 0.00000 0.00040 -0.00040 0.00013 -0.00007 -0.00006 0.00018 -0.00015 -0.00003 0.00033 -0.00035 0.00002 0.00007 0.00002 0.00013 0.00003 -0.00017 -0.00011 0.00016 0.00016 -0.00032 0.00145 0.00164 0.00003 0.00022 -0.00344 -0.00287 -0.00202 -0.00146 0.00016 -0.00043 0.00174 0.00001 0.00050 0.00065 -0.00178 -0.00006 -0.00371 -0.00525 0.00484 0.00331 0.00015 -0.00005 -0.00003 -0.00024 0.00019 0.00042 0.00039 0.00062 -0.00121 -0.00145 -0.00064 -0.00087 0.00060 0.00045 0.00082 0.00067 -0.00064 -0.00054 -0.00057 -0.00050 -0.00039 -0.00042 -0.00042 0.00016 -0.00022 0.00037 -0.00030 -0.00068 -0.00053 -0.00092 0.00044 0.00052 -0.00015 -0.00007 -0.00008 -0.00017 0.00030 0.00022 3.71664 2.67614 2.63784 1.93105 2.57901 2.59564 2.59178 2.59675 2.59927 1.91948 1.92032 2.69167 2.68714 2.69977 2.66607 2.06819 2.85929 2.66125 2.07423 2.66668 2.06020 2.66486 2.06664 2.66210 2.06750 2.08927 2.07987 2.08952 2.29584 1.99961 1.98773 2.02350 2.02420 2.09018 2.07056 2.12244 2.04010 2.16697 2.07611 2.09435 2.06639 2.12244 2.05674 2.11942 2.10702 2.12353 2.03674 2.12292 2.11268 2.09568 2.07483 2.09444 2.07223 2.11651 2.07800 2.09800 2.10719 2.09547 2.08735 2.10036 2.21595 2.03589 2.03134 1.94011 1.91137 1.93907 1.89974 1.87397 1.89851 2.08464 2.08888 2.10966 3.13783 -0.00446 -0.00195 3.13894 0.00347 -3.13850 -3.13993 0.00129 3.14074 -0.00047 -0.00104 3.14049 -0.00010 -3.14060 0.00133 -3.14020 0.00282 -3.13883 3.13916 -0.00249 3.14139 -0.00016 0.00046 -3.14110 -3.14144 0.00000 -0.00056 3.14087 -3.13968 0.00153 0.00154 -3.14044 -0.00123 3.13922 3.14075 -0.00199 -2.11643 -0.01663 2.08099 1.02625 3.12606 -1.05951 -0.00004 -3.14149 3.14152 0.00007 0.00024 -3.14150 -3.14119 0.00025 3.14090 -0.00029 -0.00084 3.14116 -3.14099 0.00019 0.00075 -3.14125 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000165 0.000052 0.008780 0.001987 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.246274e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 2 3 3 4 4 5 5 5 6 6 7 8 8 9 10 10 11 11 12 12 13 13 15 15 15 16 6 7 17 7 14 9 14 14 26 27 10 11 8 9 18 15 12 19 13 20 16 21 16 22 23 24 25 1.9667 1.4162 1.396 1.0219 1.3648 1.3737 1.3715 1.3743 1.3755 1.0156 1.0161 1.4243 1.422 1.4286 1.4107 1.0943 1.5131 1.4082 1.0976 1.411 1.0903 1.41 1.0935 1.4086 1.094 1.1055 1.1006 1.1056 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 6 6 7 7 9 14 14 26 2 2 10 2 2 3 7 7 9 4 4 8 6 6 12 6 6 13 10 10 16 11 11 16 3 3 4 9 9 9 23 23 24 1 1 12 2 2 2 3 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 15 15 15 16 16 16 7 17 17 14 14 26 27 27 10 11 11 3 8 8 9 18 18 8 15 15 12 19 19 13 20 20 16 21 21 16 22 22 4 5 5 23 24 25 24 25 25 12 13 13 131.5397 114.5804 113.8796 115.9482 115.9799 119.7503 118.6136 121.6312 116.886 124.1566 118.9574 120.0212 118.3796 121.5992 117.8506 121.4226 120.7267 121.6759 116.6773 121.6468 121.0421 120.0713 118.8866 120.0027 118.7075 121.2897 119.0531 120.2104 120.7365 120.0516 119.6048 120.3436 126.946 116.6679 116.3861 111.1559 109.5118 111.0931 108.8453 107.3798 108.7829 119.4321 119.6748 120.8931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 7 7 17 17 6 6 17 17 14 14 7 7 14 14 9 9 26 26 27 27 2 2 11 11 2 2 10 10 2 2 3 3 7 7 18 18 4 4 4 8 8 8 6 6 19 19 6 6 20 20 10 10 21 21 11 11 22 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 6 6 6 6 7 7 7 7 7 7 14 14 9 9 14 14 14 14 14 14 10 10 10 10 11 11 11 11 8 8 8 8 9 9 9 9 15 15 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 10 11 10 11 3 8 3 8 2 8 4 5 8 15 3 5 3 4 3 4 12 19 12 19 13 20 13 20 9 18 9 18 4 15 4 15 23 24 25 23 24 25 16 21 16 21 16 22 16 22 1 13 1 13 1 12 1 179.7013 -0.3499 -0.1133 179.8355 0.3956 -179.6582 -179.7888 0.1574 179.9419 -0.0025 -0.159 179.936 -0.0348 -179.9803 0.178 -179.9168 0.374 -179.5413 179.5829 -0.3323 179.9796 -0.0063 0.0281 -179.9578 -180.0021 -0.0244 -0.0543 179.9233 -179.8208 0.1702 0.1245 -179.8845 -0.1044 179.8384 179.9045 -0.1527 -121.226 -0.9219 119.2646 58.8285 179.1326 -60.681 0.0219 -180.0034 180.008 -0.0174 0.0307 -179.956 -179.9464 0.067 179.9348 -0.0466 -0.0398 179.9789 -179.9608 0.0205 0.0258 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.0484999999998 AuxInfo=1/0/N:15,12,13,10,11,8,9,16,6,7,14,1,5,4,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,16.2/rA:27BrNN2N2NC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHH/rB:;;;;s2;s2s3;s7;s4s8;s6;s6;s10;s11;s3s4s5;s9;s1s12s13;s2;s8;s10;s11;s12;s13;s15;s15;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.119264 0.000000 7.035657 2.402630 0.000000 9.499936 4.197731 2.466329 0.000000 8.583274 4.762564 2.361536 2.367498 0.000000 4.695405 1.426828 2.982147 5.230183 5.208296 0.000000 7.132020 1.401621 1.370836 2.796745 3.593010 2.549403 0.000000 8.463266 2.419590 2.437768 2.420032 4.108742 3.790976 1.419528 0.000000 9.534148 3.693501 2.804283 1.363427 3.594298 4.966354 2.422167 1.404128 0.000000 4.169957 2.411229 4.355134 6.509974 6.596285 1.415241 3.749665 4.799366 6.091165 0.000000 4.174920 2.500745 2.900491 5.351025 4.706828 1.406273 3.105300 4.503592 5.432803 2.443043 0.000000 2.865645 3.700194 5.326574 7.641694 7.393518 2.431777 4.958750 6.114815 7.356500 1.393628 2.813041 0.000000 2.867245 3.757213 4.223930 6.685109 5.776590 2.422978 4.491847 5.885815 6.823012 2.805247 1.395214 2.434218 0.000000 8.317429 3.639512 1.387131 1.387252 1.382393 4.364977 2.339648 2.727656 2.340094 5.727618 4.215438 6.710447 5.480510 0.000000 10.937251 4.943051 4.294706 2.431407 4.797776 6.298831 3.806621 2.523677 1.490846 7.312855 6.875966 8.635139 8.269764 3.696623 0.000000 1.909243 4.210371 5.261200 7.705168 7.031958 2.786166 5.245052 6.559649 7.658702 2.409911 2.415072 1.397350 1.396870 6.594941 9.044435 0.000000 6.579267 1.024277 3.293977 4.710943 5.623022 2.086122 2.061920 2.534641 3.930307 2.525009 3.371982 3.912253 4.502395 4.400472 4.957008 4.704316 0.000000 8.771986 2.666691 3.418692 3.390761 5.189352 4.091472 2.189972 1.081047 2.160063 4.839616 5.050106 6.217855 6.382158 3.808592 2.742897 6.866175 2.341305 0.000000 5.011933 2.622940 4.869908 6.770789 7.196182 2.182539 3.999777 4.781694 6.147704 1.087897 3.433431 2.146549 3.893101 6.182007 7.216419 3.393146 2.295976 4.586951 0.000000 5.022472 2.774705 2.229656 4.628237 3.717091 2.180396 2.859222 4.243383 4.932761 3.441443 1.094837 3.907826 2.155617 3.390947 6.409807 3.404596 3.767936 4.978234 4.349045 0.000000 2.980667 4.566268 6.355152 8.615251 8.458563 3.421750 5.887590 6.950582 8.243013 2.155780 3.904604 1.091565 3.424336 7.738250 9.457408 2.168822 4.594516 6.931939 2.468390 4.999380 0.000000 2.982371 4.649277 4.656183 7.062492 5.805779 3.411461 5.179960 6.590951 7.383666 3.897233 2.154673 3.424304 1.091988 5.765550 8.859151 2.167957 5.472364 7.193550 4.985079 2.472094 4.327466 0.000000 11.200405 5.161785 4.811528 3.173950 5.499166 6.543359 4.172948 2.844792 2.150364 7.417765 7.267626 8.770111 8.643794 4.353638 1.099608 9.302349 5.030000 2.802159 7.194332 6.919914 9.516138 9.309825 0.000000 11.683369 5.832201 4.801445 2.526546 4.762471 7.127771 4.584545 3.447014 2.162509 8.223558 7.558530 9.508673 8.941903 3.910913 1.103753 9.815641 5.952798 3.814660 8.200233 6.971912 10.373969 9.436849 1.773886 0.000000 11.211615 5.181953 4.813597 3.164938 5.457857 6.560732 4.182008 2.854340 2.148751 7.518713 7.194534 8.855698 8.583537 4.341172 1.100003 9.315217 5.082657 2.815860 7.367172 6.768853 9.646736 9.200019 1.776115 1.772910 0.000000 7.923575 4.863746 2.543109 3.278260 1.008143 5.029931 3.901652 4.693232 4.404625 6.386911 4.301207 7.018165 5.198389 2.072682 5.698060 6.499665 5.810621 5.761551 7.103229 3.289965 8.090269 5.093755 6.345566 5.731766 6.352255 0.000000 9.555062 5.651824 3.273251 2.544960 1.009251 6.181937 4.401568 4.685916 3.897074 7.562069 5.712890 8.382959 6.767555 2.069552 4.866795 8.026258 6.457563 5.749406 8.121393 4.723598 9.441821 6.757170 5.579074 4.601454 5.577899 1.726687 0.000000 1.3137077 0.1311444 0.1196186 -9.99223 -9.95995 -9.95250 -9.95061 -9.91776 -9.91648 -9.91392 -9.90411 -9.90338 -9.89069 -0.91941 -0.88338 -0.82809 -0.80994 -0.79699 -0.75137 -0.71335 -0.69365 -0.67562 -0.64511 -0.60250 -0.57682 -0.56584 -0.54319 -0.50862 -0.50114 -0.47135 -0.45070 -0.43599 -0.43035 -0.41844 -0.40884 -0.40150 -0.39706 -0.38765 -0.37482 -0.35920 -0.35403 -0.33788 -0.33099 -0.33050 -0.31946 -0.28524 -0.26689 -0.25241 -0.24869 -0.24004 -0.23839 -0.20431 -0.19641 -0.18175 -0.05796 -0.04573 -0.04022 -0.02680 -0.01606 0.04144 0.04819 0.05480 0.06327 0.06927 0.08219 0.09542 0.10255 0.10419 0.11274 0.11441 0.14077 0.14176 0.15636 0.15856 0.16849 0.17836 0.18488 0.19342 0.20730 0.20816 0.22026 0.22865 0.24422 0.25292 0.25997 0.27318 0.27440 0.28393 0.28724 0.29383 0.29906 0.31407 0.32085 0.32627 0.33024 0.34249 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -14.04543 -14.01650 -13.99496 -13.98698 -10.00568 -9.99223 -9.95995 -9.95250 -9.95061 -9.91776 -9.91648 -9.91392 -9.90411 -9.90338 -9.89069 -0.91941 -0.88338 -0.82809 -0.80994 -0.79699 -0.75137 -0.71335 -0.69365 -0.67562 -0.64511 -0.60250 -0.57682 -0.56584 -0.54319 -0.50862 -0.50114 -0.47135 -0.45070 -0.43599 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.21208 0.78874 0.99329 1.32381 1.35698 0.21061 0.49440 0.55282 0.01023 0.02749 0.02208 1.15908 0.83119 0.81527 0.76813 0.95774 0.97742 1.19122 0.12733 0.17264 0.48523 1.15964 0.83044 0.87325 0.74606 1.05109 0.97520 0.93221 0.18267 0.06019 0.33463 1.15972 0.83037 0.88409 0.73534 1.07257 0.96037 0.90545 0.22598 0.01452 0.31393 1.15909 0.83131 0.82630 0.72500 1.00538 0.95443 1.19309 0.16044 0.18389 0.53233 1.17438 0.81410 0.76635 0.30619 0.82593 0.93679 0.81470 -0.08795 -0.18898 0.16529 1.17441 0.81417 0.77760 0.22706 0.87849 0.88674 0.78244 0.03372 -0.05350 0.18241 1.17420 0.81415 0.73757 0.52124 0.89922 0.92388 0.85766 0.03818 0.24415 0.29106 1.17447 0.81406 0.77676 0.31153 0.94182 0.87371 0.73031 -0.03449 -0.07414 0.20271 1.17431 0.81409 0.74862 0.53843 0.91477 0.92449 0.80407 0.09493 0.19443 0.25384 1.17433 0.81404 0.75465 0.52460 0.94706 0.91438 0.77817 0.06584 0.10436 0.23033 1.17436 0.81408 0.75568 0.49740 0.93611 0.91120 0.78247 0.05636 0.00968 0.21380 1.17437 0.81403 0.75464 0.52137 0.91177 0.94031 0.77601 -0.08807 0.15697 0.21526 1.17447 0.81430 0.78395 0.25837 0.87647 0.85954 0.77546 0.29687 0.01762 0.19072 1.17416 0.81429 0.72603 0.71340 0.89530 0.92944 0.92622 0.18394 0.22313 0.20507 1.17443 0.81402 0.74536 0.65891 0.79241 0.92676 0.84931 -0.03089 0.05793 0.26819 0.49671 0.19664 0.51841 0.25128 0.51889 0.24693 0.50312 0.18910 0.51430 0.23776 0.51413 0.23962 0.50927 0.25977 0.50591 0.23791 0.50890 0.25885 0.49539 0.18493 0.49373 0.18056 2.2030 1.7802 0.3535 2.8543 -114.9248 -80.2907 -108.1784 -3.2145 0.8408 -0.7165 -13.7935 20.8406 -7.0471 -3.2145 0.8408 -0.7165 218.4769 0.4098 -1.2358 72.7328 34.9658 4.6884 55.7921 9.8921 7.2741 -13.8952 -7848.7435 -883.9494 -156.4753 -241.6227 130.4433 -334.3355 -13.6323 149.0696 0.6631 -1292.2968 -1340.8770 -225.7351 0.1032 61.7959 -67.4588 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 0 268.0484999999998 AuxInfo=1/0/N:15,12,13,10,11,8,9,16,6,7,14,1,5,4,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,16.2/rA:27BrNN2N2NC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHH/rB:;;;;s2;s2s3;s7;s4s8;s6;s6;s10;s11;s3s4s5;s9;s1s12s13;s2;s8;s10;s11;s12;s13;s15;s15;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.207947 0.000000 7.203462 2.391177 0.000000 9.658073 4.195560 2.458716 0.000000 8.774607 4.730366 2.339910 2.336847 0.000000 4.794181 1.416238 3.020409 5.257064 5.232248 0.000000 7.255252 1.395958 1.364782 2.799896 3.568288 2.564468 0.000000 8.579868 2.426001 2.438612 2.429568 4.089957 3.801775 1.428621 0.000000 9.674141 3.700899 2.804030 1.371487 3.572951 4.988653 2.431846 1.410658 0.000000 4.246464 2.420450 4.422229 6.557419 6.656208 1.424261 3.778410 4.808211 6.119547 0.000000 4.257531 2.507832 2.947757 5.400562 4.743099 1.421996 3.143116 4.554443 5.490825 2.451880 0.000000 2.929439 3.726740 5.426927 7.721602 7.499724 2.465809 5.011994 6.148485 7.412924 1.408241 2.839167 0.000000 2.931768 3.777916 4.305981 6.764554 5.865001 2.453460 4.547706 5.949299 6.900966 2.817211 1.410969 2.451910 0.000000 8.487328 3.615403 1.373718 1.374298 1.375487 4.388272 2.321728 2.714485 2.328303 5.778931 4.257872 6.800390 5.562474 0.000000 11.092056 4.978870 4.316472 2.456369 4.792954 6.340961 3.841461 2.553266 1.513080 7.353064 6.959424 8.701355 8.370141 3.705713 0.000000 1.966734 4.241496 5.366206 7.797684 7.148531 2.827450 5.309074 6.617108 7.736402 2.428963 2.442454 1.410025 1.408600 6.696191 9.137880 0.000000 6.652420 1.021899 3.269599 4.688995 5.575960 2.062531 2.036649 2.509490 3.911534 2.508680 3.376876 3.915084 4.515879 4.358329 4.966466 4.720038 0.000000 8.859288 2.678869 3.429479 3.417451 5.184238 4.088471 2.206473 1.094297 2.182867 4.814825 5.098846 6.214388 6.434447 3.808776 2.785419 6.898000 2.316353 0.000000 5.092747 2.633376 4.934154 6.809950 7.252587 2.190829 4.020832 4.769282 6.158466 1.097559 3.450186 2.163584 3.914724 6.227275 7.232251 3.419498 2.269538 4.526266 0.000000 5.117350 2.749331 2.219787 4.649076 3.710512 2.167996 2.863655 4.279253 4.973123 3.434460 1.090284 3.929328 2.185748 3.395088 6.481463 3.438469 3.748793 5.024225 4.344855 0.000000 3.035430 4.594486 6.460938 8.697388 8.575626 3.455497 5.939951 6.975958 8.294109 2.174566 3.932709 1.093543 3.444494 7.833808 9.513399 2.181772 4.596851 6.911318 2.488744 5.022855 0.000000 3.032938 4.672037 4.737252 7.150773 5.903518 3.442785 5.240399 6.667639 7.475010 3.911226 2.170909 3.442497 1.094015 5.855497 8.976346 2.176703 5.491426 7.264479 5.008730 2.517761 4.348168 0.000000 11.347235 5.206853 4.838701 3.203862 5.485304 6.587489 4.211895 2.873615 2.172327 7.493020 7.314534 8.861676 8.710138 4.363799 1.105524 9.390627 5.062823 2.837767 7.275237 6.922759 9.615170 9.371742 0.000000 11.809005 5.830756 4.775608 2.503562 4.708645 7.135941 4.579045 3.446464 2.147792 8.241002 7.597916 9.552472 9.002596 3.874451 1.100555 9.878473 5.934099 3.841308 8.202989 6.993262 10.413678 9.510812 1.794275 0.000000 11.355890 5.215933 4.835555 3.191591 5.471521 6.596055 4.216956 2.884704 2.171624 7.505921 7.318127 8.873851 8.714560 4.354395 1.105635 9.399086 5.076182 2.860444 7.291609 6.921777 9.629628 9.373496 1.781805 1.793666 0.000000 8.105438 4.822866 2.519863 3.265795 1.015623 5.044470 3.874658 4.680740 4.397247 6.452425 4.299177 7.129347 5.256602 2.076023 5.710712 6.606779 5.763064 5.760137 7.176848 3.214160 8.221005 5.147068 6.371916 5.697294 6.357617 0.000000 9.770383 5.627620 3.261354 2.496020 1.016123 6.217510 4.380813 4.659702 3.858414 7.639194 5.759210 8.509931 6.869837 2.064740 4.833310 8.162350 6.415192 5.736541 8.195422 4.723906 9.582932 6.867601 5.560920 4.516380 5.541686 1.773826 0.000000 1.3302892 0.1271109 0.1161100 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= 178 178 178 178 178 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6903 NPrTT= 35070 LenC2= 6249 LenP2D= 20749. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 183 RedAO= T EigKep= 6.74D-04 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 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= 178 178 178 178 178 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -657.052724087358 -657.114891492592 -0.062167405234 -657.296353758206 -0.181462265614 -657.296287033914 0.000066724292 -657.325953541903 -0.029666507989 -657.327653224659 -0.001699682756 -657.327761238245 -0.000108013586 -657.327783146618 -0.000021908373 -657.327785130133 -0.000001983515 -657.327785355543 -0.000000225410 -657.327785382018 -0.000000026475 -657.327785383818 -0.000000001799 -657.327785384032 -0.000000000215 -657.327785384042 -0.000000000009 -657.327785384 14 6.455754137196e+02 -3.448071790249e+03 1.183261002051e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=144969793. IVT= 121267 IEndB= 121267 NGot= 402653184 MDV= 260798052 LenX= 260798052 LenY= 260764122 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= 16836 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 8.66733790e-01 7.00377900e-01 1.39069541e-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 35 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.020085389 -0.007158156 0.001148929 -0.000936510 -0.010705698 0.001173428 0.008430791 -0.003465801 -0.002085392 -0.006271705 -0.018107333 0.000219632 0.000476854 0.008980076 0.004789177 0.016169660 0.015291755 -0.000478838 -0.003594664 -0.000880322 0.000922136 0.000410231 -0.003351224 -0.000341897 -0.003885787 -0.005532402 0.001847891 0.003286515 -0.001450449 -0.000763341 0.009931540 -0.011267586 -0.004128423 -0.007958022 0.008276350 0.002110879 -0.003299452 -0.007324328 -0.000929478 -0.002009713 0.013933221 -0.002771937 0.014735341 0.003822105 -0.000727971 0.002210757 -0.000209275 -0.000068386 0.000662794 -0.003237522 0.000200872 -0.001291537 0.009159786 -0.000662511 0.001967006 0.005454237 0.001037312 -0.000642040 0.005183364 0.002154574 -0.001745972 0.000460241 0.000312063 -0.000850845 -0.001087728 -0.000402459 -0.000592622 0.003939705 0.002329127 -0.003929626 -0.002339747 0.000271251 -0.000668528 0.003393159 -0.002776039 -0.009626334 -0.001949674 -0.000611099 0.009107256 0.000173246 -0.001769503 0.020085389 0.006102860 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -657.333685852077 -657.333721484844 -0.000035632766 -657.333721162275 0.000000322569 -657.333721751980 -0.000000589705 -657.333721785642 -0.000000033662 -657.333721800314 -0.000000014672 -657.333721800554 -0.000000000240 -657.333721800594 -0.000000000040 -657.333721800594 0.000000000001 -657.333721801 9 6.453083834869e+02 -3.437573834099e+03 1.178112667692e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=144969793. IVT= 121267 IEndB= 121267 NGot= 402653184 MDV= 260798052 LenX= 260798052 LenY= 260764122 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= 16836 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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-0.01207 -0.01072 -0.00880 0.00262 -0.02517 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.21358 0.78322 0.97751 1.32637 1.35653 0.21774 0.50721 0.56144 0.01018 0.02885 0.02276 1.15907 0.83119 0.81639 0.76020 0.96269 0.98380 1.18779 0.11556 0.17330 0.47739 1.15961 0.83045 0.87277 0.73675 1.05097 0.98377 0.93687 0.17396 0.06223 0.33088 1.15972 0.83036 0.88445 0.73483 1.07223 0.95867 0.90963 0.22345 0.01821 0.31692 1.15906 0.83135 0.82270 0.72312 1.00189 0.95373 1.20038 0.17733 0.18303 0.53585 1.17439 0.81411 0.76548 0.31528 0.82595 0.94053 0.80455 -0.08989 -0.19469 0.19541 1.17440 0.81417 0.77782 0.22412 0.87589 0.89097 0.78358 0.03661 -0.05936 0.18321 1.17422 0.81417 0.73610 0.53538 0.89403 0.91658 0.85773 0.03743 0.23675 0.29555 1.17450 0.81407 0.77547 0.33062 0.93462 0.86988 0.72538 -0.03124 -0.07632 0.20547 1.17433 0.81411 0.74728 0.55118 0.90748 0.92048 0.80028 0.09238 0.17751 0.26797 1.17435 0.81405 0.75400 0.53963 0.94496 0.91281 0.76870 0.06580 0.10271 0.23763 1.17439 0.81410 0.75610 0.51157 0.93141 0.91321 0.76998 0.04852 0.01279 0.22310 1.17439 0.81406 0.75493 0.53407 0.90510 0.94441 0.76374 -0.09348 0.14560 0.22948 1.17444 0.81428 0.78497 0.23930 0.88520 0.86508 0.77907 0.29603 0.01539 0.18664 1.17419 0.81430 0.72571 0.71850 0.88742 0.92677 0.92288 0.18190 0.21888 0.20655 1.17451 0.81404 0.74588 0.66519 0.76817 0.92294 0.83809 -0.00745 0.04232 0.27428 0.49898 0.19460 0.51266 0.26410 0.51514 0.26043 0.50433 0.18037 0.51273 0.23928 0.51266 0.24345 0.50695 0.26355 0.50695 0.23879 0.50681 0.26300 0.48998 0.18581 0.48835 0.17966 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 Br N N N N C C C C C C C C C C C H H H H H H H H H H H -0.005388 -0.467369 -0.138248 -0.108471 -0.588437 0.448868 0.298589 -0.497948 0.277550 -0.453008 -0.314643 -0.155171 -0.172292 -0.040393 -0.777114 -0.237961 0.306419 0.223241 0.224436 0.315303 0.247992 0.243892 0.229505 0.254265 0.230185 0.324209 0.331988 0.00000 9.79221001e-01 6.87401522e-01 -4.23769430e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4889 1.7472 -0.1077 3.0429 -116.2794 -80.0064 -109.2211 -3.6963 0.1521 0.5861 -14.4438 21.8292 -7.3855 -3.6963 0.1521 0.5861 232.9183 -1.4080 -1.9409 74.3105 34.6174 -2.6273 59.5912 9.6472 -2.4069 -0.6036 -8136.9361 -880.9088 -143.7991 -254.3520 158.8929 -328.8316 12.2058 164.3370 0.0069 -1321.5055 -1392.9539 -228.6841 6.2362 41.5382 -62.2513 0 -657.3337218 6.916E-9 8.064E-5 -10.7385782,16.229481,-5.4909028,-2.7481095,0.1130603,0.4357677 C01 [X(C11H11Br1N4)] 0.979221 0.6874015 -0.0423769 @ -0.000058264 -0.000016189 0.000000027 -0.000035043 -0.000185947 0.000089026 0.000062794 -0.000092185 0.000092040 -0.000144306 -0.000180534 0.000100305 0.000009948 0.000121364 -0.000130303 0.000214709 0.000093429 -0.000085195 -0.000026639 0.000026358 -0.000024469 -0.000074898 0.000008369 -0.000004812 0.000121571 -0.000085807 0.000032751 -0.000053343 -0.000044000 -0.000019773 0.000210388 0.000013391 -0.000024565 0.000044422 0.000117534 0.000029164 -0.000044443 -0.000050737 0.000028759 -0.000015473 0.000242646 -0.000233459 0.000022780 0.000009588 0.000012030 -0.000100652 -0.000076164 -0.000006002 -0.000024953 -0.000014219 0.000027407 0.000003564 0.000116142 -0.000035921 0.000002299 0.000075837 0.000010349 -0.000049385 -0.000000668 0.000038418 -0.000033912 0.000034297 -0.000003681 -0.000001298 -0.000039874 -0.000027818 -0.000012365 0.000045794 0.000027211 0.000004043 -0.000041764 -0.000003058 0.000005761 0.000048870 -0.000038109 -0.000077989 -0.000072876 0.000084236 0.000050682 -0.000052654 0.000065443 268.0484999999998 AuxInfo=1/0/N:15,12,13,10,11,8,9,16,6,7,14,1,5,4,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,16.2/rA:27BrNN2N2NC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHH/rB:;;;;s2;s2s3;s7;s4s8;s6;s6;s10;s11;s3s4s5;s9;s1s12s13;s2;s8;s10;s11;s12;s13;s15;s15;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000238017 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H11BrN4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.0484999999998 0 1 AuxInfo=1/0/N:15,12,13,10,11,8,9,16,6,7,14,1,5,4,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,16.2/rA:27BrNN2N2NC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHH/rB:;;;;s2;s2s3;s7;s4s8;s6;s6;s10;s11;s3s4s5;s9;s1s12s13;s2;s8;s10;s11;s12;s13;s15;s15;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12417.inp" -scrdir="/scratch/" chk=000238017-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000238017 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 79 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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| 0.000371 0.000111 0.019982 0.006357 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.129081e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 956.8190456072 183 423 183 56 56 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 27 27 27 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 0 268.0484999999998 AuxInfo=1/0/N:15,12,13,10,11,8,9,16,6,7,14,1,5,4,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,16.2/rA:27BrNN2N2NC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHH/rB:;;;;s2;s2s3;s7;s4s8;s6;s6;s10;s11;s3s4s5;s9;s1s12s13;s2;s8;s10;s11;s12;s13;s15;s15;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.207948 0.000000 7.203462 2.391177 0.000000 9.658074 4.195560 2.458717 0.000000 8.774607 4.730366 2.339910 2.336847 0.000000 4.794182 1.416238 3.020408 5.257064 5.232248 0.000000 7.255252 1.395958 1.364781 2.799896 3.568288 2.564467 0.000000 8.579868 2.426000 2.438612 2.429568 4.089956 3.801774 1.428621 0.000000 9.674142 3.700899 2.804030 1.371487 3.572951 4.988653 2.431846 1.410658 0.000000 4.246464 2.420450 4.422229 6.557420 6.656209 1.424261 3.778410 4.808211 6.119547 0.000000 4.257531 2.507833 2.947757 5.400563 4.743099 1.421996 3.143116 4.554444 5.490825 2.451881 0.000000 2.929440 3.726741 5.426927 7.721603 7.499725 2.465810 5.011994 6.148485 7.412924 1.408241 2.839167 0.000000 2.931769 3.777917 4.305981 6.764554 5.865001 2.453460 4.547706 5.949299 6.900965 2.817212 1.410969 2.451911 0.000000 8.487329 3.615403 1.373719 1.374299 1.375487 4.388271 2.321728 2.714486 2.328303 5.778932 4.257873 6.800390 5.562474 0.000000 11.092056 4.978869 4.316472 2.456368 4.792953 6.340961 3.841461 2.553266 1.513080 7.353064 6.959424 8.701355 8.370140 3.705713 0.000000 1.966735 4.241496 5.366205 7.797684 7.148531 2.827450 5.309074 6.617107 7.736402 2.428963 2.442453 1.410025 1.408600 6.696190 9.137879 0.000000 6.652420 1.021898 3.269599 4.688995 5.575960 2.062531 2.036649 2.509490 3.911534 2.508680 3.376876 3.915084 4.515879 4.358329 4.966466 4.720037 0.000000 8.859288 2.678868 3.429479 3.417450 5.184238 4.088471 2.206473 1.094297 2.182867 4.814825 5.098846 6.214388 6.434447 3.808776 2.785419 6.897999 2.316353 0.000000 5.092747 2.633375 4.934154 6.809950 7.252587 2.190829 4.020832 4.769281 6.158466 1.097559 3.450187 2.163584 3.914724 6.227275 7.232251 3.419499 2.269538 4.526266 0.000000 5.117350 2.749331 2.219787 4.649077 3.710513 2.167995 2.863655 4.279254 4.973123 3.434460 1.090284 3.929328 2.185747 3.395088 6.481464 3.438468 3.748792 5.024225 4.344855 0.000000 3.035430 4.594486 6.460937 8.697388 8.575626 3.455497 5.939950 6.975957 8.294109 2.174565 3.932709 1.093542 3.444494 7.833807 9.513398 2.181772 4.596850 6.911317 2.488744 5.022854 0.000000 3.032938 4.672038 4.737252 7.150774 5.903518 3.442786 5.240398 6.667639 7.475010 3.911226 2.170909 3.442497 1.094015 5.855497 8.976346 2.176703 5.491426 7.264479 5.008730 2.517760 4.348168 0.000000 11.347235 5.206853 4.838700 3.203861 5.485304 6.587489 4.211896 2.873615 2.172327 7.493020 7.314535 8.861676 8.710138 4.363799 1.105523 9.390626 5.062823 2.837767 7.275237 6.922759 9.615169 9.371742 0.000000 11.809005 5.830755 4.775608 2.503561 4.708644 7.135940 4.579045 3.446464 2.147792 8.241002 7.597916 9.552471 9.002595 3.874451 1.100555 9.878472 5.934098 3.841308 8.202989 6.993262 10.413678 9.510812 1.794274 0.000000 11.355891 5.215933 4.835556 3.191590 5.471522 6.596055 4.216956 2.884705 2.171624 7.505922 7.318128 8.873851 8.714560 4.354396 1.105635 9.399086 5.076183 2.860444 7.291609 6.921778 9.629628 9.373496 1.781805 1.793666 0.000000 8.105438 4.822865 2.519863 3.265796 1.015624 5.044469 3.874657 4.680740 4.397246 6.452425 4.299177 7.129347 5.256601 2.076023 5.710712 6.606778 5.763063 5.760136 7.176848 3.214160 8.221005 5.147068 6.371915 5.697294 6.357617 0.000000 9.770383 5.627621 3.261355 2.496021 1.016122 6.217510 4.380813 4.659702 3.858415 7.639195 5.759210 8.509932 6.869837 2.064740 4.833310 8.162350 6.415192 5.736541 8.195422 4.723906 9.582932 6.867601 5.560920 4.516380 5.541687 1.773826 0.000000 C11H11BrN4 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 0 268.0484999999998 AuxInfo=1/0/N:15,12,13,10,11,8,9,16,6,7,14,1,5,4,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,16.2/rA:27BrNN2N2NC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHH/rB:;;;;s2;s2s3;s7;s4s8;s6;s6;s10;s11;s3s4s5;s9;s1s12s13;s2;s8;s10;s11;s12;s13;s15;s15;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3302892 0.1271109 0.1161100 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= 6903 NPrTT= 35070 LenC2= 6249 LenP2D= 20749. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 183 RedAO= T EigKep= 6.74D-04 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 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= 178 178 178 178 178 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -657.070611398162 -657.128877444771 -0.058266046609 -657.302934122754 -0.174056677983 -657.297327577995 0.005606544759 -657.331372805514 -0.034045227519 -657.333627591931 -0.002254786417 -657.333731242610 -0.000103650679 -657.333759010595 -0.000027767985 -657.333761211285 -0.000002200690 -657.333761453601 -0.000000242316 -657.333761474567 -0.000000020966 -657.333761477310 -0.000000002743 -657.333761477482 -0.000000000172 -657.333761477485 -0.000000000003 -657.333761477495 -0.000000000010 -657.333761477 15 6.453082938951e+02 -3.437573595255e+03 1.178112494275e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=144970093. IVT= 121567 IEndB= 121567 NGot= 402653184 MDV= 260797752 LenX= 260797752 LenY= 260763822 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= 16836 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652727 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=144856788. 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= 16836 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 82 vectors produced by pass 0 Test12= 8.47D-15 1.19D-09 XBig12= 6.94D+02 2.04D+01. AX will form 82 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.47D-15 1.19D-09 XBig12= 1.35D+02 2.24D+00. 81 vectors produced by pass 2 Test12= 8.47D-15 1.19D-09 XBig12= 8.81D-01 2.03D-01. 81 vectors produced by pass 3 Test12= 8.47D-15 1.19D-09 XBig12= 1.05D-03 4.09D-03. 66 vectors produced by pass 4 Test12= 8.47D-15 1.19D-09 XBig12= 1.47D-07 5.36D-05. 13 vectors produced by pass 5 Test12= 8.47D-15 1.19D-09 XBig12= 1.63D-11 4.54D-07. 2 vectors produced by pass 6 Test12= 8.47D-15 1.19D-09 XBig12= 1.98D-15 4.95D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 406 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 312.532 -3.146 171.985 0.006 0.010 66.250 512.230 0.343 368.429 0.006 -0.011 98.819 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1324.400S Tue Jan 9 11:06:39 2018 -14.04919 -14.01589 -13.99595 -13.98837 -10.00438 -9.99496 -9.96451 -9.95671 -9.95599 -9.92269 -9.92114 -9.91871 -9.90768 -9.90740 -9.89391 -0.92509 -0.88870 -0.82618 -0.81168 -0.79210 -0.74494 -0.71221 -0.69028 -0.67699 -0.64507 -0.60462 -0.57803 -0.56592 -0.54462 -0.50928 -0.50080 -0.47179 -0.44908 -0.43618 -0.43131 -0.41774 -0.40577 -0.40513 -0.39751 -0.38670 -0.37575 -0.35895 -0.35305 -0.34091 -0.33034 -0.32978 -0.31932 -0.28398 -0.26743 -0.25389 -0.24980 -0.24203 -0.23756 -0.20433 -0.20048 -0.18322 -0.06086 -0.04930 -0.04250 -0.04018 -0.01592 0.04084 0.04840 0.05525 0.06073 0.06634 0.08247 0.09455 0.09914 0.10051 0.10809 0.11251 0.13761 0.13960 0.15477 0.15725 0.16936 0.17513 0.17999 0.18806 0.20520 0.20734 0.21695 0.22841 0.24488 0.25128 0.26194 0.27115 0.27247 0.28067 0.28437 0.28792 0.29790 0.31091 0.32131 0.32335 0.32805 0.34069 0.34990 0.35019 0.35056 0.35522 0.36774 0.37214 0.37778 0.39077 0.39915 0.39967 0.40452 0.41032 0.41099 0.41743 0.42565 0.42888 0.44245 0.45638 0.46717 0.46824 0.47204 0.48489 0.50615 0.53489 0.54292 0.56727 0.57514 0.57605 0.59033 0.61153 0.61969 0.64125 0.65295 0.66897 0.70577 0.70802 0.73355 0.74269 0.77236 0.79167 0.80961 0.83884 0.86402 0.87996 0.89428 0.90971 0.92029 0.93717 0.95206 0.96985 0.98930 0.99852 1.01337 1.02878 1.05556 1.06226 1.09815 1.14396 1.18304 1.18692 1.24938 1.27838 1.30355 1.33515 1.35709 1.40308 1.45004 1.46328 1.54239 7.47172 22.28005 22.36520 22.45567 22.52145 22.53059 22.56274 22.61874 22.62706 22.68664 22.70682 22.76719 31.45594 31.49862 31.54394 31.56423 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 Br N N N N C C C C C C C C C C C H H H H H H H H H H H -0.005396 -0.467203 -0.138209 -0.108451 -0.588486 0.448709 0.298466 -0.497914 0.277488 -0.452996 -0.314631 -0.155190 -0.172264 -0.040340 -0.777117 -0.237915 0.306396 0.223238 0.224453 0.315289 0.248006 0.243895 0.229508 0.254269 0.230187 0.324212 0.331997 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 Br N N N N C C C C C C C C C C C -0.005396 -0.160808 -0.138209 -0.108451 0.067723 0.448709 0.298466 -0.274676 0.277488 -0.228544 0.000658 0.092816 0.071631 -0.040340 -0.063154 -0.237915 0.00000 1.03216480e+00 -6.06212434e-01 1.01602779e-02 3.12531743e+02 -3.14584876e+00 1.71985233e+02 5.58891992e-03 9.87546675e-03 6.62504559e+01 -75.7772 -3.4790 -0.0003 0.0002 0.0004 3.3040 5.2416 30.7876 44.4446 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -75.7761 30.5917 44.2395 69.9972 103.6132 176.8746 183.0586 189.9795 201.0038 223.4758 290.4229 300.9386 316.5095 371.5787 412.7148 450.4160 457.1020 504.3984 525.4154 532.8392 574.2547 583.1081 616.1217 620.3962 637.8446 675.1521 706.2066 714.8084 774.6521 813.1779 813.3898 827.3619 846.9695 920.8828 928.2300 939.9441 987.9917 988.8736 994.7155 1047.0016 1060.9485 1064.2574 1092.6900 1120.9379 1183.6482 1186.4933 1260.8639 1276.5618 1294.4639 1333.6977 1383.4427 1392.1516 1402.7962 1413.4427 1459.5605 1469.2694 1471.3812 1489.1149 1502.3668 1557.1111 1563.9056 1597.4622 1605.5556 1614.2045 2987.8502 3068.1789 3116.8339 3119.9869 3147.1859 3161.8800 3169.1997 3193.2739 3539.2966 3563.6889 3723.3457 1.0282 5.5981 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