Gaussian 09 GINC-KIMIK2070 CBGUSER 000220951 EM64L-G09RevD.01 5-Dec-2017 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 359.95989999999983 0 1 AuxInfo=1/0/N:11,12,17,18,9,10,6,7,15,16,13,14,8,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:28BrBrO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s3s6s7;s6;s7;s6;s7;s4;s5;s1s9s13;s2s10s14;s11s13;s12s14;s9;s10;s11;s12;s17;s18;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13699.inp" -scrdir="/scratch/" chk=000220951.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 000220951 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 79 79 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 10 10 11 11 12 12 13 13 14 14 17 18 15 16 8 13 25 26 14 27 28 8 9 11 8 10 12 15 19 16 20 17 21 18 22 15 17 16 18 23 24 1.8952 1.8956 1.2176 1.3812 1.0072 1.005 1.3854 1.0086 1.0065 1.4873 1.4026 1.4105 1.489 1.4021 1.4098 1.3878 1.0947 1.3883 1.0944 1.3867 1.0958 1.3874 1.0956 1.4191 1.4191 1.4181 1.4182 1.0861 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 25 14 14 27 8 8 9 8 8 10 3 3 6 6 6 15 7 7 16 6 6 17 7 7 18 4 4 15 5 5 16 1 1 9 2 2 10 11 11 13 12 12 14 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 25 26 26 27 28 28 9 11 11 10 12 12 6 7 7 15 19 19 16 20 20 17 21 21 18 22 22 15 17 17 16 18 18 9 13 13 10 14 14 13 23 23 14 24 24 122.5254 120.0758 116.1251 121.6537 119.2408 115.1812 121.9953 118.2715 119.6726 121.8581 118.3496 119.7343 120.9175 120.7589 118.3236 119.4532 120.3011 120.2429 119.4131 120.2959 120.2876 121.2437 118.6462 120.1101 121.1768 118.727 120.0957 119.7778 121.5 118.7025 119.7656 121.4831 118.7075 121.7855 116.7977 121.4145 121.7219 116.8517 121.4251 119.4877 120.3359 120.1711 119.525 120.3035 120.1716 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 26 26 27 27 28 28 9 9 11 11 8 8 11 11 8 8 9 9 10 10 12 12 8 8 12 12 8 8 10 10 6 6 19 19 7 7 20 20 6 6 21 21 7 7 22 22 4 4 17 17 4 4 15 15 5 5 18 18 5 5 16 16 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 13 13 13 13 14 14 14 14 8 8 8 8 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 15 17 15 17 16 18 16 18 3 7 3 7 15 19 15 19 17 21 17 21 3 6 3 6 16 20 16 20 18 22 18 22 1 13 1 13 2 14 2 14 13 23 13 23 14 24 14 24 1 9 1 9 11 23 11 23 2 10 2 10 12 24 12 24 8.3749 -173.262 174.9801 -6.6569 -14.2965 168.1414 -170.9257 11.5121 147.3345 -32.701 -29.8236 150.1409 -178.6623 0.738 -1.543 177.8573 179.2275 -0.7224 2.0015 -177.9484 144.6389 -35.3257 -32.5841 147.4514 -178.3271 1.008 -1.1417 178.1934 178.8774 -0.8744 1.5937 -178.1581 179.8303 0.4145 0.4296 -178.9862 -179.5896 -0.01 1.0753 -179.3451 -1.2753 179.5653 178.6738 -0.4855 -0.856 179.1743 178.8924 -1.0774 -0.7325 178.7112 -179.1412 0.3025 -178.2559 0.9049 0.1243 179.285 2.7048 -176.8945 -179.6656 0.7352 177.289 -2.7412 -0.2982 179.6716 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 168 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 28 28 28 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= 8001 NPrTT= 40281 LenC2= 7222 LenP2D= 23997. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 202 RedAO= T EigKep= 4.77D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00791 0.00963 0.01567 0.01679 0.01786 0.01856 0.01884 0.01907 0.01925 0.01928 0.01935 0.01963 0.02011 0.02022 0.02035 0.02064 0.02079 0.02104 0.02107 0.02116 0.02149 0.02162 0.02166 0.03057 0.04507 0.14407 0.15983 0.15996 0.16000 0.16000 0.16001 0.16005 0.16007 0.16068 0.16177 0.17883 0.18479 0.22105 0.22370 0.22414 0.23465 0.24217 0.24612 0.24911 0.24944 0.24998 0.25004 0.25023 0.25077 0.29049 0.30376 0.33640 0.34152 0.34183 0.34194 0.34304 0.35217 0.35258 0.38957 0.40171 0.41003 0.41838 0.42778 0.43427 0.44215 0.44883 0.46045 0.46092 0.46367 0.46398 0.46689 0.46928 0.47548 0.47692 0.47751 0.48745 0.49512 0.83038 RFO step: Lambda=-1.80918300D-07. 1 2 0.00056283 0.00000036 0.00001035 0.00001034 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 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 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 3.73126 3.73107 2.41492 2.61339 1.92367 1.91971 2.61344 1.92369 1.91973 2.82715 2.68875 2.69022 2.82691 2.68860 2.69012 2.64712 2.06637 2.64706 2.06622 2.64230 2.06864 2.64235 2.06862 2.69821 2.70595 2.69820 2.70619 2.07200 2.07201 2.10137 2.10451 2.07718 2.10201 2.10419 2.07688 2.15246 2.06653 2.06168 2.15153 2.06739 2.06189 2.08572 2.08600 2.11146 2.09693 2.10064 2.08467 2.09699 2.10034 2.08491 2.11876 2.05801 2.10640 2.11848 2.05785 2.10684 2.13407 2.11322 2.03588 2.13456 2.11284 2.03577 2.07372 2.07206 2.13735 2.07341 2.07244 2.13731 2.11537 2.09875 2.06906 2.11553 2.09875 2.06889 -0.00434 3.13108 -3.12837 0.00704 -0.00264 3.13360 -3.12884 0.00740 2.65062 -0.48991 -0.41337 2.72929 -3.07987 0.01501 -0.01568 3.07920 3.09808 -0.03764 0.03001 -3.10571 2.65009 -0.49258 -0.41616 2.72436 -3.08242 0.01194 -0.01595 3.07841 3.10038 -0.03570 0.03022 -3.10587 3.12211 -0.00776 0.02680 -3.10307 3.12488 -0.00727 0.03009 -3.10205 -0.02101 3.12500 3.11454 -0.02263 -0.02138 3.12415 3.11455 -0.02310 0.02272 -3.13058 -3.11296 0.01693 -3.13832 -0.00107 -0.00257 3.13468 0.02062 -3.13042 -3.11584 0.01631 -3.13854 -0.00083 -0.00201 3.13570 0.00004 0.00004 -0.00001 0.00005 0.00004 0.00003 0.00006 0.00004 0.00003 0.00009 0.00002 0.00000 0.00009 0.00002 0.00000 0.00004 0.00000 0.00004 0.00000 0.00006 -0.00001 0.00006 -0.00001 -0.00004 -0.00002 -0.00006 -0.00002 0.00003 0.00003 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00005 0.00006 0.00000 -0.00005 0.00006 -0.00001 -0.00003 0.00002 0.00001 -0.00004 0.00002 0.00002 -0.00002 0.00004 -0.00001 -0.00002 0.00003 -0.00001 0.00003 0.00001 -0.00003 0.00003 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00009 0.00009 0.00000 0.00007 0.00009 0.00012 0.00013 0.00011 0.00014 0.00029 0.00008 0.00004 0.00032 0.00008 0.00004 0.00009 0.00003 0.00010 0.00004 0.00013 0.00002 0.00014 0.00002 -0.00005 0.00000 -0.00006 -0.00001 0.00007 0.00008 -0.00003 -0.00002 -0.00001 -0.00007 -0.00007 -0.00008 -0.00003 0.00001 0.00000 -0.00004 0.00001 -0.00001 0.00007 0.00006 -0.00013 0.00007 -0.00005 -0.00002 0.00008 -0.00003 -0.00004 -0.00010 0.00013 -0.00003 -0.00009 0.00015 -0.00005 -0.00010 0.00004 0.00006 -0.00010 0.00004 0.00006 0.00004 0.00006 -0.00009 0.00003 0.00006 -0.00009 0.00005 0.00003 -0.00008 0.00006 0.00001 -0.00007 0.00084 0.00070 -0.00052 -0.00066 -0.00134 -0.00114 0.00072 0.00092 0.00021 -0.00009 0.00058 0.00028 0.00039 0.00039 0.00001 0.00002 -0.00024 -0.00027 0.00012 0.00009 -0.00043 -0.00013 0.00008 0.00039 0.00039 0.00043 -0.00012 -0.00008 -0.00030 -0.00032 0.00019 0.00017 -0.00005 -0.00011 -0.00006 -0.00011 -0.00027 -0.00001 -0.00031 -0.00005 -0.00016 -0.00010 -0.00013 -0.00008 -0.00014 -0.00012 -0.00011 -0.00009 -0.00012 -0.00006 0.00002 0.00007 0.00019 0.00014 0.00006 0.00001 0.00052 0.00025 0.00033 0.00006 -0.00018 -0.00020 0.00001 -0.00001 0.00006 0.00006 -0.00008 0.00006 0.00000 -0.00004 0.00005 -0.00001 -0.00005 0.00004 -0.00005 -0.00006 0.00001 -0.00005 -0.00005 -0.00001 -0.00003 0.00000 -0.00003 0.00001 -0.00006 0.00002 -0.00005 -0.00004 -0.00007 -0.00008 -0.00008 0.00002 0.00001 -0.00017 0.00005 0.00011 -0.00016 0.00005 0.00012 -0.00006 -0.00006 0.00014 -0.00004 -0.00008 0.00012 0.00003 0.00000 -0.00003 -0.00006 0.00003 0.00003 -0.00005 0.00005 0.00001 -0.00014 0.00021 -0.00007 -0.00013 0.00022 -0.00008 -0.00003 0.00003 0.00000 -0.00006 0.00003 0.00002 -0.00012 0.00013 -0.00001 -0.00010 0.00012 -0.00001 0.00007 0.00004 -0.00011 0.00006 0.00003 -0.00009 0.00002 0.00020 0.00058 0.00076 -0.00013 -0.00099 -0.00058 -0.00144 -0.00011 -0.00014 -0.00034 -0.00037 0.00018 0.00025 0.00040 0.00047 -0.00022 -0.00007 -0.00043 -0.00029 -0.00016 -0.00013 -0.00018 -0.00015 0.00015 0.00026 0.00016 0.00027 -0.00029 0.00009 -0.00030 0.00008 0.00002 -0.00012 -0.00005 -0.00019 -0.00023 -0.00018 -0.00035 -0.00029 0.00018 0.00000 0.00002 -0.00015 0.00046 0.00046 0.00007 0.00007 -0.00011 0.00003 -0.00028 -0.00014 -0.00005 0.00012 0.00012 0.00029 -0.00046 -0.00051 0.00037 0.00031 0.00037 0.00036 -0.00045 -0.00045 0.00015 0.00015 -0.00009 0.00014 0.00009 0.00007 0.00017 0.00010 0.00009 0.00034 0.00003 -0.00002 0.00033 0.00003 -0.00001 0.00009 0.00000 0.00010 0.00001 0.00014 -0.00004 0.00015 -0.00004 -0.00009 -0.00006 -0.00013 -0.00009 0.00009 0.00009 -0.00018 0.00006 0.00013 -0.00016 0.00004 0.00010 -0.00009 -0.00005 0.00014 -0.00008 -0.00007 0.00012 0.00010 0.00006 -0.00016 0.00002 -0.00002 0.00001 0.00002 0.00002 -0.00003 -0.00023 0.00034 -0.00010 -0.00023 0.00036 -0.00014 -0.00013 0.00007 0.00006 -0.00016 0.00008 0.00008 -0.00009 0.00019 -0.00010 -0.00007 0.00018 -0.00011 0.00013 0.00007 -0.00019 0.00012 0.00005 -0.00016 0.00086 0.00089 0.00006 0.00010 -0.00147 -0.00213 0.00013 -0.00053 0.00010 -0.00023 0.00024 -0.00009 0.00057 0.00064 0.00042 0.00049 -0.00046 -0.00034 -0.00032 -0.00020 -0.00059 -0.00026 -0.00010 0.00023 0.00054 0.00069 0.00004 0.00019 -0.00059 -0.00023 -0.00011 0.00024 -0.00003 -0.00023 -0.00011 -0.00030 -0.00050 -0.00018 -0.00066 -0.00034 0.00002 -0.00010 -0.00010 -0.00023 0.00032 0.00035 -0.00004 -0.00001 -0.00023 -0.00003 -0.00026 -0.00007 0.00014 0.00026 0.00017 0.00030 0.00006 -0.00026 0.00069 0.00037 0.00019 0.00016 -0.00044 -0.00046 3.73141 3.73123 2.41483 2.61353 1.92376 1.91978 2.61361 1.92379 1.91982 2.82749 2.68878 2.69020 2.82724 2.68863 2.69011 2.64720 2.06637 2.64715 2.06622 2.64245 2.06860 2.64251 2.06858 2.69812 2.70589 2.69807 2.70610 2.07209 2.07210 2.10119 2.10457 2.07731 2.10185 2.10423 2.07698 2.15237 2.06648 2.06182 2.15145 2.06732 2.06201 2.08582 2.08606 2.11130 2.09695 2.10062 2.08468 2.09700 2.10036 2.08487 2.11853 2.05834 2.10630 2.11826 2.05821 2.10671 2.13394 2.11329 2.03594 2.13440 2.11292 2.03585 2.07363 2.07225 2.13725 2.07334 2.07261 2.13720 2.11549 2.09882 2.06886 2.11565 2.09880 2.06873 -0.00348 3.13197 -3.12831 0.00714 -0.00411 3.13147 -3.12871 0.00687 2.65072 -0.49014 -0.41312 2.72921 -3.07930 0.01565 -0.01527 3.07969 3.09762 -0.03798 0.02969 -3.10591 2.64949 -0.49284 -0.41626 2.72460 -3.08188 0.01263 -0.01592 3.07860 3.09980 -0.03594 0.03011 -3.10562 3.12208 -0.00799 0.02670 -3.10338 3.12437 -0.00745 0.02944 -3.10239 -0.02099 3.12490 3.11444 -0.02286 -0.02106 3.12450 3.11451 -0.02311 0.02249 -3.13061 -3.11322 0.01686 -3.13818 -0.00081 -0.00239 3.13498 0.02068 -3.13068 -3.11515 0.01668 -3.13835 -0.00066 -0.00245 3.13524 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000025 0.002621 0.000563 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.580016e-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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 10 10 11 11 12 12 13 13 14 14 17 18 15 16 8 13 25 26 14 27 28 8 9 11 8 10 12 15 19 16 20 17 21 18 22 15 17 16 18 23 24 1.9745 1.9744 1.2779 1.3829 1.018 1.0159 1.383 1.018 1.0159 1.4961 1.4228 1.4236 1.4959 1.4227 1.4236 1.4008 1.0935 1.4008 1.0934 1.3982 1.0947 1.3983 1.0947 1.4278 1.4319 1.4278 1.4321 1.0965 1.0965 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 13 13 25 14 14 27 8 8 9 8 8 10 3 3 6 6 6 15 7 7 16 6 6 17 7 7 18 4 4 15 5 5 16 1 1 9 2 2 10 11 11 13 12 12 14 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 25 26 26 27 28 28 9 11 11 10 12 12 6 7 7 15 19 19 16 20 20 17 21 21 18 22 22 15 17 17 16 18 18 9 13 13 10 14 14 13 23 23 14 24 24 120.3995 120.5795 119.0135 120.4365 120.5613 118.9965 123.3269 118.4036 118.1256 123.2738 118.4528 118.1378 119.5031 119.519 120.9778 120.1454 120.3581 119.4429 120.1484 120.3405 119.4563 121.3963 117.9151 120.6878 121.3801 117.906 120.7131 122.2734 121.0786 116.6471 122.3015 121.0568 116.641 118.8152 118.7204 122.4611 118.7974 118.7418 122.4586 121.2015 120.2497 118.5483 121.2112 120.2495 118.5389 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 25 25 26 26 27 27 28 28 9 9 11 11 8 8 11 11 8 8 9 9 10 10 12 12 8 8 12 12 8 8 10 10 6 6 19 19 7 7 20 20 6 6 21 21 7 7 22 22 4 4 17 17 4 4 15 15 5 5 18 18 5 5 16 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 13 13 13 13 14 14 14 14 8 8 8 8 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 15 17 15 17 16 18 16 18 3 7 3 7 15 19 15 19 17 21 17 21 3 6 3 6 16 20 16 20 18 22 18 22 1 13 1 13 2 14 2 14 13 23 13 23 14 24 14 24 1 9 1 9 11 23 11 23 2 10 2 10 12 24 12 -0.2486 179.3975 -179.2425 0.4036 -0.1514 179.5419 -179.2694 0.4239 151.8691 -28.0697 -23.6841 156.3771 -176.4634 0.8602 -0.8985 176.4251 177.5069 -2.1565 1.7194 -177.944 151.8387 -28.2225 -23.8442 156.0946 -176.6098 0.6842 -0.9141 176.38 177.6388 -2.0456 1.7315 -177.953 178.8838 -0.4448 1.5357 -177.7929 179.0422 -0.4166 1.7243 -177.7345 -1.2039 179.0494 178.4502 -1.2965 -1.2251 179.0009 178.4506 -1.3234 1.3017 -179.3691 -178.3592 0.9701 -179.8123 -0.0613 -0.1471 179.6038 1.1813 -179.3596 -178.5248 0.9343 -179.8251 -0.0473 -0.1152 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 359.95989999999983 AuxInfo=1/0/N:11,12,17,18,9,10,6,7,15,16,13,14,8,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:28BrBrO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s3s6s7;s6;s7;s6;s7;s4;s5;s1s9s13;s2s10s14;s11s13;s12s14;s9;s10;s11;s12;s17;s18;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.532729 0.000000 6.422511 6.409879 0.000000 3.000266 8.172621 6.366138 0.000000 8.097077 3.002837 6.376415 9.919091 0.000000 4.181129 5.682176 2.357003 4.197957 6.552724 0.000000 5.670238 4.180575 2.356686 6.559288 4.200387 2.555521 0.000000 5.404319 5.403574 1.217563 5.684250 5.688819 1.487316 1.489001 0.000000 2.878995 5.348858 3.571414 3.698489 6.429745 1.402561 3.022323 2.527820 0.000000 5.351677 2.878885 3.560605 6.473162 3.701645 3.033286 1.402137 2.527261 3.116596 0.000000 4.677318 6.768643 2.848979 3.695584 7.834434 1.410501 3.778317 2.487755 2.432159 4.221063 0.000000 6.733158 4.677698 2.860263 7.814797 3.699408 3.767627 1.409774 2.489610 4.194620 2.431924 4.961932 0.000000 2.833810 7.182739 5.010821 1.381211 8.739152 2.817156 5.211453 4.303405 2.448015 5.222663 2.423683 6.467255 0.000000 7.153153 2.834153 5.009587 8.755577 1.385407 5.210541 2.816278 4.304247 5.202533 2.447697 6.483807 2.423910 7.521214 0.000000 1.895191 6.168547 4.723683 2.422466 7.600149 2.409862 4.385423 3.788598 1.387814 4.306824 2.783472 5.581234 1.419066 6.442328 0.000000 6.162989 1.895572 4.714874 7.645650 2.425068 4.393836 2.409424 3.788890 4.301198 1.388303 5.607893 2.783299 6.460365 1.418072 5.430099 0.000000 4.165813 7.440315 4.215882 2.443318 8.828045 2.437554 4.948547 3.776284 2.824613 5.172979 1.386749 6.189104 1.419087 7.523616 2.441686 6.522829 0.000000 7.400465 4.165262 4.223195 8.817189 2.445982 4.940676 2.436664 3.778097 5.146070 2.823787 6.194710 1.387377 7.510078 1.418195 6.495407 2.440128 7.363308 0.000000 3.011844 4.763181 3.882067 4.578226 5.616124 2.171346 2.737576 2.761129 1.094661 2.732034 3.427711 3.722394 3.439066 4.469498 2.157462 3.682576 3.919152 4.476971 0.000000 4.789570 3.011894 3.864805 5.690643 4.581463 2.758837 2.170679 2.758800 2.749733 1.094384 3.759807 3.427023 4.509732 3.438677 3.708721 2.158144 4.519396 3.918075 2.636529 0.000000 5.772859 7.282731 2.573060 4.593499 8.171498 2.161560 4.050426 2.663207 3.416162 4.654559 1.095830 5.103071 3.421859 6.801327 3.878923 6.026575 2.156063 6.389499 4.321425 4.300311 0.000000 7.239897 5.773076 2.597453 8.130283 4.596756 4.034325 2.161579 2.666483 4.624476 3.416109 5.093154 1.095568 6.774211 3.421525 5.993427 3.878513 6.372596 2.156257 4.264609 4.321029 5.095237 0.000000 5.011296 8.363843 4.889540 2.697257 9.811667 3.421421 5.884425 4.637887 3.910675 6.130041 2.150370 7.105243 2.177761 8.498045 3.431029 7.487738 1.086097 8.313162 5.005163 5.445088 2.485075 7.224683 0.000000 8.309623 5.011128 4.902368 9.784900 2.699067 5.872137 3.420631 4.640120 6.095877 3.910101 7.105963 2.150780 8.474755 2.177147 7.450472 3.429700 8.306095 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0.41683 0.30058 1.17428 0.81388 0.74985 0.42663 0.90288 0.90781 0.82993 -0.04275 -0.27297 0.18638 1.17428 0.81388 0.75006 0.42588 0.90359 0.85603 0.88043 -0.04401 0.06688 -0.15036 1.17448 0.81368 0.78641 0.35019 0.93982 0.85633 0.73210 0.08183 0.09654 0.19351 1.17435 0.81386 0.75302 0.54509 0.91517 0.93039 0.78584 0.12719 0.07936 0.21057 1.17435 0.81387 0.75295 0.54242 0.91380 0.81982 0.89816 0.11043 0.15393 0.15872 1.17438 0.81398 0.75410 0.55249 0.89594 0.95873 0.76332 0.07695 0.19258 0.19582 1.17438 0.81398 0.75412 0.55179 0.89953 0.82944 0.88938 0.06982 0.19017 0.20731 1.17441 0.81400 0.76972 0.28576 0.84140 0.92956 0.79940 -0.07798 -0.28602 0.11862 1.17441 0.81400 0.76944 0.29053 0.84132 0.83262 0.89669 -0.04189 0.00612 -0.18559 1.17434 0.81396 0.73034 0.74191 0.94162 0.76395 0.89037 0.19639 -0.07107 0.29119 1.17434 0.81396 0.73068 0.73976 0.93828 0.84384 0.81298 0.18831 0.17979 0.03750 1.17428 0.81410 0.74473 0.53434 0.92811 0.89201 0.83174 0.19604 0.02716 0.25540 1.17428 0.81410 0.74505 0.53211 0.92710 0.84887 0.87520 0.17998 0.17231 0.12052 0.51145 0.20755 0.51172 0.20749 0.51144 0.21991 0.51176 0.22065 0.51790 0.24604 0.51782 0.24604 0.49183 0.19240 0.50127 0.19087 0.49264 0.19609 0.50176 0.19406 0.1950 -1.9954 1.4692 2.4856 -72.9726 -131.6305 -123.0676 -1.7709 -15.6781 1.9595 36.2509 -22.4069 -13.8440 -1.7709 -15.6781 1.9595 35.1764 136.6283 -17.1401 -9.7101 22.0311 26.0305 18.1359 53.0306 17.4435 -7.1284 -4693.8483 -2082.1469 -847.7887 -177.2663 -447.8448 -72.3865 301.4503 -20.9335 246.9226 -1354.2846 -1181.1048 -493.9913 16.3470 -9.0471 -24.8901 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 0 359.95989999999983 AuxInfo=1/0/N:11,12,17,18,9,10,6,7,15,16,13,14,8,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:28BrBrO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s3s6s7;s6;s7;s6;s7;s4;s5;s1s9s13;s2s10s14;s11s13;s12s14;s9;s10;s11;s12;s17;s18;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.476948 0.000000 6.556072 6.555944 0.000000 3.165589 8.394926 6.435531 0.000000 8.392895 3.166707 6.437013 10.279668 0.000000 4.262601 5.775009 2.398820 4.264732 6.703955 0.000000 5.777036 4.262271 2.398901 6.705118 4.264687 2.603819 0.000000 5.481927 5.480783 1.277919 5.758261 5.758236 1.496063 1.495936 0.000000 2.920116 5.362790 3.665218 3.747461 6.657842 1.422827 3.107458 2.569369 0.000000 5.366465 2.919743 3.664650 6.660719 3.747651 3.106911 1.422747 2.568545 3.137838 0.000000 4.771939 6.971806 2.847573 3.728858 8.014792 1.423603 3.849480 2.508198 2.441472 4.384927 0.000000 6.970973 4.772109 2.849287 8.013950 3.728910 3.849081 1.423552 2.508686 4.384017 2.441516 5.014719 0.000000 2.940548 7.378941 5.086414 1.382947 9.053942 2.881817 5.346724 4.375621 2.479502 5.396395 2.465759 6.648570 0.000000 7.377805 2.940771 5.087728 9.054090 1.382973 5.345660 2.881751 4.375564 5.394017 2.479441 6.649233 2.466012 7.788445 0.000000 1.974496 6.250930 4.806936 2.461700 7.897595 2.447142 4.495955 3.839902 1.400794 4.392872 2.797811 5.784513 1.427829 6.686354 0.000000 6.252318 1.974398 4.807232 7.899524 2.462052 4.494941 2.447082 3.839373 4.391153 1.400762 5.785453 2.798022 6.687776 1.427826 5.587373 0.000000 4.263838 7.667753 4.227632 2.451010 9.066079 2.460834 5.039597 3.807252 2.823658 5.352911 1.398246 6.278432 1.431926 7.731197 2.433730 6.734000 0.000000 7.665508 4.264064 4.229522 9.064846 2.450881 5.038639 2.460618 3.807489 5.350685 2.823508 6.278582 1.398273 7.730135 1.432055 6.732012 2.433757 7.490341 0.000000 2.993005 4.666850 4.009919 4.619586 5.853902 2.189237 2.827130 2.814219 1.093474 2.657449 3.440274 3.978008 3.459196 4.665400 2.159578 3.707446 3.916339 4.740560 0.000000 4.674690 2.992743 4.007947 5.859406 4.619957 2.826753 2.188911 2.812635 2.659338 1.093395 3.979079 3.440074 4.670042 3.459156 3.711945 2.159628 4.743985 3.916095 2.367679 0.000000 5.865854 7.520547 2.523038 4.619364 8.306908 2.164282 4.102441 2.670932 3.425164 4.834797 1.094677 5.092868 3.460441 6.934308 3.892098 6.204828 2.171578 6.413020 4.336433 4.569016 0.000000 7.518736 5.866040 2.525351 8.304792 4.619533 4.102104 2.164128 2.671647 4.833978 3.425090 5.092230 1.094667 6.932620 3.460825 6.203326 3.892298 6.411762 2.171861 4.568859 4.336015 5.002394 0.000000 5.120280 8.645896 4.889599 2.678973 10.060003 3.453039 5.984688 4.676252 3.920111 6.344942 2.168404 7.181466 2.180199 8.717177 3.428588 7.731050 1.096455 8.431203 5.012729 5.726782 2.509383 7.232961 0.000000 8.642004 5.120562 4.892202 10.057658 2.678527 5.983694 3.452873 4.676777 6.342222 3.919964 7.181522 2.168429 8.715252 2.180214 7.728143 3.428566 8.430702 1.096458 5.722979 5.012492 7.234469 2.509824 9.347297 0.000000 2.670072 8.438838 7.135985 1.017962 10.452663 4.862744 7.143743 6.347611 4.074928 6.965739 4.552588 8.449437 2.091302 9.293653 2.680764 8.109525 3.373932 9.408138 4.772751 6.139399 5.512505 8.812834 3.693607 10.408743 0.000000 4.172716 9.234170 6.855251 1.015865 11.103906 4.857990 7.389395 6.322386 4.567338 7.423841 4.052731 8.687841 2.091399 9.849266 3.379480 8.704502 2.662287 9.800560 5.511486 6.622878 4.773427 8.907371 2.455517 10.782216 1.752527 0.000000 8.437581 2.672301 7.137997 10.454085 1.017973 7.143272 4.863450 6.348210 6.963313 4.076009 8.451407 4.553180 9.294744 2.091709 8.108383 2.681934 9.410771 3.374137 6.133674 4.774196 8.816145 5.513114 10.412793 3.693250 10.559368 11.300785 0.000000 9.230649 4.173976 6.856601 11.102596 1.015879 7.387746 4.857457 6.322033 7.420311 4.567185 8.688043 4.052201 9.848005 2.091250 8.701554 3.379630 9.800854 2.661678 6.617052 5.511529 8.909027 4.773012 10.783552 2.454490 11.297855 11.917346 1.752394 0.000000 0.3504457 0.1358192 0.1068192 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= 199 199 199 199 199 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8001 NPrTT= 40281 LenC2= 7183 LenP2D= 23722. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 202 RedAO= T EigKep= 4.88D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 198 198 198 198 198 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -711.676305131781 -711.236707674812 0.439597456969 -711.605554352393 -0.368846677582 -711.636041740236 -0.030487387843 -711.962623756406 -0.326582016169 -711.971713426243 -0.009089669837 -711.977229808615 -0.005516382372 -711.978174250341 -0.000944441726 -711.978447691982 -0.000273441641 -711.978486081397 -0.000038389415 -711.978487569192 -0.000001487795 -711.978488296199 -0.000000727007 -711.978488330423 -0.000000034223 -711.978488334838 -0.000000004415 -711.978488335021 -0.000000000183 -711.978488335042 -0.000000000020 -711.978488335036 0.000000000005 -711.978488335 17 6.916475245051e+02 -3.911585057926e+03 1.376301692269e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522810. IVT= 143442 IEndB= 143442 NGot= 402653184 MDV= 192312987 LenX= 192312987 LenY= 192271742 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 7.67035742e-02 -7.85053383e-01 5.78037618e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 35 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.003083509 -0.028933663 -0.004881778 -0.000784687 -0.016227963 0.024359170 -0.003023058 0.074707429 -0.030524127 -0.003778968 0.007533965 0.005235080 0.005102606 0.007512944 -0.005449472 0.004144496 0.007954761 0.000773581 -0.005439637 0.004473524 -0.006155889 0.002783565 -0.062529766 0.025347338 0.007509090 -0.009444662 -0.001148872 -0.006160764 -0.005468302 0.008218396 0.001356333 0.011156772 -0.000184058 -0.001777502 0.008258230 -0.007281724 -0.009708666 -0.006618508 0.001101833 0.009622434 -0.009205782 0.000849755 -0.003058307 0.014749045 0.002216467 0.001613725 0.008637886 -0.011933758 -0.001140359 -0.002207717 -0.000459641 0.001401843 -0.000819834 0.001604928 -0.000406888 0.000115102 0.000331965 0.000284949 -0.000195119 -0.000108742 0.001145128 -0.000646865 -0.000465604 -0.000989485 -0.000004486 0.000779738 -0.005675102 0.002185547 0.002632274 0.005351394 -0.000167770 -0.003704946 0.002901041 -0.009514523 -0.002939740 -0.007893806 0.008207262 0.003211190 -0.002756306 -0.005950573 0.007959522 0.006293421 0.002443065 -0.009382887 0.074707429 0.013398861 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -711.994304284316 -711.994409270709 -0.000104986393 -711.994406487124 0.000002783586 -711.994410211567 -0.000003724443 -711.994410299073 -0.000000087507 -711.994410406728 -0.000000107654 -711.994410410927 -0.000000004199 -711.994410411053 -0.000000000126 -711.994410411116 -0.000000000063 -711.994410411093 0.000000000023 -711.994410411 10 6.907654736139e+02 -3.875389404792e+03 1.358728481648e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522810. IVT= 143442 IEndB= 143442 NGot= 402653184 MDV= 192312987 LenX= 192312987 LenY= 192271742 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= 20503 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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-0.09219 0.12944 -0.00685 -0.05622 -0.06424 0.31538 -0.01754 0.13462 -0.15029 -0.02087 0.05622 -0.00065 0.20370 0.00271 -0.17991 0.23516 0.03363 0.17931 -0.20836 -0.16751 -0.52549 -0.08627 0.18182 0.11654 -0.07931 0.36323 -0.06162 0.01015 -0.25171 0.25672 0.29236 -0.12255 0.03673 0.18722 -0.04313 -0.35585 0.03992 0.41046 -0.08095 -0.05325 -0.34917 -0.39997 0.29273 -0.95793 -1.81677 1.61202 0.29165 0.07851 -0.53909 0.23761 -0.77615 -0.21901 -0.75881 0.17359 -0.40137 0.02481 -0.15899 -0.64573 0.36216 0.31749 -0.26949 -0.03705 0.18158 0.01076 -0.20631 0.13669 0.30380 0.13118 0.10520 -0.15731 0.35564 -0.43861 0.21702 -0.20538 0.00441 -0.08593 0.02625 -0.01857 -0.01093 -0.02628 0.01943 -0.00993 0.00928 0.02211 -0.01758 -0.00303 -0.00467 0.00133 0.00615 0.01220 -0.01244 0.00799 0.00155 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.21391 0.78748 1.35951 0.94127 1.36006 0.54285 0.18909 0.55899 0.02334 0.00912 0.02433 1.21391 0.78750 1.35117 1.17156 1.13817 0.53523 0.39343 0.36218 0.02322 0.01765 0.01596 1.13254 0.85917 0.97320 0.87567 1.33727 1.03347 0.99180 0.45552 0.24273 0.34486 1.15903 0.83138 0.81319 0.75944 0.97721 0.99352 1.18597 0.22223 0.21737 0.51677 1.15903 0.83138 0.81317 0.75946 0.97105 1.10305 1.08260 0.21346 0.38677 0.35625 1.17432 0.81391 0.74898 0.45152 0.89752 0.89830 0.82178 -0.05997 -0.26896 0.21002 1.17432 0.81390 0.74901 0.45124 0.89792 0.85430 0.86550 -0.06247 0.03017 -0.08723 1.17457 0.81370 0.78333 0.40397 0.92602 0.83402 0.72390 0.05518 0.09198 0.19377 1.17438 0.81388 0.75410 0.55909 0.91399 0.92833 0.77314 0.12618 0.07499 0.21447 1.17438 0.81388 0.75411 0.55893 0.91311 0.82537 0.87710 0.10826 0.14815 0.15993 1.17440 0.81400 0.75532 0.55875 0.89473 0.96200 0.74776 0.06982 0.18994 0.19853 1.17440 0.81400 0.75531 0.55876 0.89972 0.84128 0.86354 0.06697 0.18577 0.20580 1.17442 0.81403 0.76907 0.30525 0.84304 0.92889 0.78870 -0.07496 -0.29548 0.13729 1.17442 0.81403 0.76905 0.30535 0.84065 0.84494 0.87501 -0.06328 -0.02528 -0.14456 1.17444 0.81396 0.73139 0.74967 0.93153 0.72824 0.88607 0.16777 -0.03175 0.29439 1.17444 0.81396 0.73139 0.74963 0.93061 0.81679 0.79850 0.17568 0.17279 0.08170 1.17431 0.81411 0.74430 0.54721 0.92683 0.88413 0.82363 0.19075 0.02565 0.26321 1.17431 0.81411 0.74430 0.54724 0.92766 0.84624 0.86063 0.18185 0.15187 0.14592 0.51192 0.20283 0.51196 0.20261 0.51014 0.21632 0.51015 0.21639 0.51381 0.25931 0.51382 0.25936 0.48659 0.18882 0.49378 0.19169 0.48659 0.18874 0.49378 0.19168 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 Br Br O N N C C C C C C C C C C C C C H H H H H H H H H H -0.009966 -0.009974 -0.246242 -0.676116 -0.676218 0.312557 0.313338 -0.000442 -0.332553 -0.333220 -0.365250 -0.365546 0.609750 0.609672 -0.445715 -0.445490 -0.394139 -0.394133 0.285246 0.285423 0.273536 0.273452 0.226881 0.226820 0.324589 0.314533 0.324672 0.314537 0.00000 3.29251302e-02 -7.42497472e-01 3.12319218e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0837 -1.8872 0.7938 2.0491 -66.9074 -131.7211 -125.8581 -3.6541 -15.9370 2.5210 41.2548 -23.5589 -17.6959 -3.6541 -15.9370 2.5210 12.1029 156.0012 -26.2563 -1.9832 29.7079 1.1412 20.9672 59.5070 11.2377 -7.6105 -4695.6205 -2222.1940 -803.6015 -208.0936 -425.9042 -82.5348 358.7080 61.2476 318.1814 -1423.5212 -1266.3265 -510.7696 51.8753 11.7304 -18.1064 0 -711.9944104 6.429E-9 4.869E-5 30.6719569,-17.5154717,-13.1564852,-2.7167085,-11.8487436,1.8742984 C01 [X(C13H10Br2N2O1)] 0.0329251 -0.7424975 0.3123192 @ 0.000010172 -0.000036629 0.000001022 -0.000004793 -0.000014077 0.000042337 0.000005692 -0.000008438 0.000017109 -0.000055118 -0.000003349 0.000005343 0.000046976 -0.000030866 -0.000006235 -0.000108024 -0.000067133 0.000061819 0.000107682 -0.000077924 0.000019484 -0.000006223 0.000109710 -0.000099362 0.000046712 -0.000008024 -0.000011961 -0.000043179 0.000024490 0.000021430 0.000107628 0.000098519 -0.000024623 -0.000118313 0.000068553 -0.000054573 0.000076088 0.000053910 -0.000018929 -0.000118660 0.000020513 -0.000048372 -0.000107325 0.000025398 0.000014215 0.000111747 -0.000005470 -0.000047165 0.000012765 -0.000067771 -0.000013621 0.000013267 -0.000030042 0.000084467 0.000004472 0.000001125 0.000018299 -0.000004484 -0.000016191 -0.000008012 -0.000027411 -0.000008747 0.000005145 0.000033925 -0.000015157 -0.000004323 -0.000031628 0.000006271 0.000015553 0.000034355 -0.000002574 -0.000008773 0.000025094 -0.000039458 0.000007277 -0.000019327 0.000028451 -0.000001014 -0.000007786 -0.000007889 0.000062058 0.000015694 0.000002800 -0.000028595 359.95989999999983 AuxInfo=1/0/N:11,12,17,18,9,10,6,7,15,16,13,14,8,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:28BrBrO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s3s6s7;s6;s7;s6;s7;s4;s5;s1s9s13;s2s10s14;s11s13;s12s14;s9;s10;s11;s12;s17;s18;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000220951 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H10Br2N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 359.95989999999983 0 1 AuxInfo=1/0/N:11,12,17,18,9,10,6,7,15,16,13,14,8,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:28BrBrO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s3s6s7;s6;s7;s6;s7;s4;s5;s1s9s13;s2s10s14;s11s13;s12s14;s9;s10;s11;s12;s17;s18;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20753.inp" -scrdir="/scratch/" chk=000220951-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 000220951 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 79 79 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000199 0.000067 0.033928 0.009267 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.449163e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1113.9009981000 202 462 202 62 62 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 28 28 28 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 0 359.95989999999983 AuxInfo=1/0/N:11,12,17,18,9,10,6,7,15,16,13,14,8,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:28BrBrO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s3s6s7;s6;s7;s6;s7;s4;s5;s1s9s13;s2s10s14;s11s13;s12s14;s9;s10;s11;s12;s17;s18;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.476949 0.000000 6.556072 6.555944 0.000000 3.165590 8.394927 6.435531 0.000000 8.392896 3.166708 6.437013 10.279669 0.000000 4.262601 5.775009 2.398821 4.264732 6.703955 0.000000 5.777037 4.262272 2.398900 6.705119 4.264688 2.603819 0.000000 5.481928 5.480784 1.277919 5.758261 5.758237 1.496063 1.495937 0.000000 2.920116 5.362790 3.665219 3.747461 6.657843 1.422827 3.107458 2.569369 0.000000 5.366465 2.919744 3.664649 6.660719 3.747651 3.106911 1.422747 2.568545 3.137839 0.000000 4.771940 6.971807 2.847573 3.728857 8.014793 1.423604 3.849481 2.508198 2.441473 4.384928 0.000000 6.970973 4.772109 2.849286 8.013950 3.728910 3.849081 1.423552 2.508686 4.384018 2.441515 5.014719 0.000000 2.940548 7.378941 5.086414 1.382947 9.053942 2.881817 5.346724 4.375621 2.479502 5.396394 2.465759 6.648570 0.000000 7.377806 2.940771 5.087727 9.054090 1.382973 5.345660 2.881751 4.375564 5.394017 2.479441 6.649233 2.466012 7.788445 0.000000 1.974497 6.250930 4.806936 2.461701 7.897595 2.447142 4.495955 3.839902 1.400794 4.392871 2.797811 5.784513 1.427829 6.686354 0.000000 6.252318 1.974398 4.807232 7.899524 2.462052 4.494940 2.447082 3.839374 4.391153 1.400762 5.785453 2.798022 6.687775 1.427826 5.587373 0.000000 4.263838 7.667753 4.227633 2.451009 9.066079 2.460834 5.039597 3.807251 2.823658 5.352911 1.398246 6.278432 1.431926 7.731197 2.433730 6.734000 0.000000 7.665509 4.264065 4.229522 9.064847 2.450881 5.038639 2.460619 3.807490 5.350686 2.823508 6.278583 1.398273 7.730136 1.432055 6.732012 2.433757 7.490342 0.000000 2.993006 4.666850 4.009919 4.619587 5.853902 2.189237 2.827130 2.814220 1.093475 2.657449 3.440275 3.978008 3.459197 4.665400 2.159579 3.707446 3.916340 4.740560 0.000000 4.674691 2.992743 4.007947 5.859406 4.619958 2.826753 2.188912 2.812636 2.659339 1.093396 3.979080 3.440074 4.670042 3.459156 3.711944 2.159627 4.743985 3.916096 2.367679 0.000000 5.865855 7.520547 2.523038 4.619364 8.306909 2.164283 4.102442 2.670932 3.425164 4.834797 1.094677 5.092868 3.460441 6.934309 3.892098 6.204829 2.171578 6.413021 4.336434 4.569017 0.000000 7.518737 5.866040 2.525352 8.304793 4.619533 4.102104 2.164128 2.671647 4.833978 3.425089 5.092231 1.094667 6.932620 3.460825 6.203326 3.892298 6.411763 2.171861 4.568859 4.336016 5.002394 0.000000 5.120280 8.645896 4.889599 2.678972 10.060003 3.453039 5.984688 4.676252 3.920111 6.344942 2.168403 7.181466 2.180199 8.717177 3.428587 7.731050 1.096454 8.431203 5.012729 5.726782 2.509383 7.232961 0.000000 8.642004 5.120562 4.892202 10.057657 2.678527 5.983694 3.452873 4.676777 6.342222 3.919963 7.181522 2.168429 8.715251 2.180214 7.728143 3.428566 8.430702 1.096457 5.722979 5.012492 7.234469 2.509823 9.347297 0.000000 2.670072 8.438837 7.135985 1.017963 10.452664 4.862744 7.143743 6.347611 4.074927 6.965739 4.552588 8.449437 2.091302 9.293653 2.680764 8.109525 3.373932 9.408139 4.772751 6.139399 5.512505 8.812834 3.693607 10.408742 0.000000 4.172717 9.234170 6.855251 1.015865 11.103906 4.857990 7.389395 6.322386 4.567338 7.423841 4.052731 8.687841 2.091400 9.849266 3.379480 8.704502 2.662287 9.800561 5.511487 6.622879 4.773427 8.907371 2.455517 10.782215 1.752528 0.000000 8.437582 2.672301 7.137997 10.454085 1.017973 7.143273 4.863451 6.348211 6.963314 4.076009 8.451408 4.553181 9.294744 2.091709 8.108383 2.681934 9.410771 3.374137 6.133673 4.774196 8.816146 5.513114 10.412793 3.693250 10.559368 11.300785 0.000000 9.230649 4.173976 6.856601 11.102596 1.015878 7.387745 4.857457 6.322033 7.420311 4.567184 8.688043 4.052201 9.848005 2.091250 8.701554 3.379630 9.800854 2.661677 6.617052 5.511529 8.909027 4.773011 10.783551 2.454490 11.297854 11.917346 1.752395 0.000000 C13H10Br2N2O 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 0 359.95989999999983 AuxInfo=1/0/N:11,12,17,18,9,10,6,7,15,16,13,14,8,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:28BrBrO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s3s6s7;s6;s7;s6;s7;s4;s5;s1s9s13;s2s10s14;s11s13;s12s14;s9;s10;s11;s12;s17;s18;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3504456 0.1358192 0.1068192 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= 8001 NPrTT= 40281 LenC2= 7183 LenP2D= 23722. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 202 RedAO= T EigKep= 4.88D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 198 198 198 198 198 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -711.705594402084 -711.113286818556 0.592307583528 -711.696804309499 -0.583517490943 -711.981535374290 -0.284731064791 -711.984176371479 -0.002640997189 -711.993303984093 -0.009127612614 -711.994187792803 -0.000883808710 -711.994313578312 -0.000125785509 -711.994341911842 -0.000028333529 -711.994350651750 -0.000008739908 -711.994359811671 -0.000009159921 -711.994360670884 -0.000000859212 -711.994360809834 -0.000000138951 -711.994360822430 -0.000000012595 -711.994360822547 -0.000000000117 -711.994360822584 -0.000000000037 -711.994360822607 -0.000000000023 -711.994360823 17 6.907656717724e+02 -3.875390058873e+03 1.358729028178e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523138. IVT= 143770 IEndB= 143770 NGot= 939524096 MDV= 729183571 LenX= 729183571 LenY= 729142326 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523610 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214387975. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.98D-15 1.15D-09 XBig12= 9.25D+02 2.48D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.98D-15 1.15D-09 XBig12= 2.97D+02 3.65D+00. 84 vectors produced by pass 2 Test12= 9.98D-15 1.15D-09 XBig12= 1.26D+00 1.18D-01. 84 vectors produced by pass 3 Test12= 9.98D-15 1.15D-09 XBig12= 1.09D-03 3.65D-03. 73 vectors produced by pass 4 Test12= 9.98D-15 1.15D-09 XBig12= 3.10D-07 6.45D-05. 15 vectors produced by pass 5 Test12= 9.98D-15 1.15D-09 XBig12= 2.31D-11 3.88D-07. 3 vectors produced by pass 6 Test12= 9.98D-15 1.15D-09 XBig12= 5.03D-15 6.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 427 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 309.847 0.049 227.180 -39.177 -0.002 107.920 565.600 0.084 512.674 -94.596 -0.028 186.842 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1908.800S Tue Dec 5 06:35:48 2017 -18.73597 -14.02893 -14.02891 -9.97827 -9.97824 -9.97726 -9.96336 -9.96335 -9.92502 -9.92499 -9.91764 -9.91761 -9.91606 -9.91604 -9.91399 -9.91394 -0.92929 -0.86692 -0.86690 -0.79098 -0.78759 -0.75607 -0.75404 -0.70022 -0.68060 -0.67413 -0.67233 -0.59874 -0.57747 -0.57227 -0.55261 -0.50153 -0.49561 -0.49146 -0.49012 -0.48810 -0.44932 -0.41582 -0.41112 -0.40565 -0.39839 -0.38116 -0.38053 -0.37862 -0.36987 -0.36756 -0.34653 -0.34392 -0.33221 -0.31230 -0.31167 -0.29171 -0.28585 -0.28184 -0.27068 -0.26687 -0.26678 -0.22945 -0.22759 -0.19925 -0.19013 -0.18716 -0.08808 -0.05550 -0.05416 -0.05310 -0.04459 -0.03418 0.01788 0.02541 0.02645 0.04237 0.04410 0.05307 0.05591 0.06784 0.07658 0.08805 0.10222 0.11065 0.11486 0.11758 0.12823 0.14755 0.15473 0.16057 0.16384 0.17660 0.18310 0.18822 0.20806 0.21339 0.21524 0.23082 0.23991 0.25329 0.26265 0.26879 0.28326 0.28466 0.28942 0.30278 0.30483 0.32269 0.33267 0.34177 0.34283 0.34760 0.34837 0.35793 0.36021 0.36554 0.36950 0.37260 0.37933 0.37978 0.38910 0.39112 0.39926 0.40128 0.40597 0.41194 0.41521 0.42684 0.42918 0.44691 0.44871 0.45500 0.46393 0.47326 0.48442 0.49016 0.49100 0.49860 0.49959 0.52349 0.52578 0.53562 0.53795 0.54957 0.56064 0.59196 0.61164 0.61479 0.63463 0.64723 0.65886 0.67529 0.69152 0.70895 0.72458 0.76226 0.79647 0.79948 0.80291 0.83551 0.83875 0.86215 0.90053 0.90450 0.91977 0.94238 0.95632 0.95938 0.97252 1.00430 1.01612 1.01812 1.03817 1.05274 1.06976 1.11652 1.13939 1.15782 1.16000 1.18549 1.20874 1.34090 1.34494 1.40786 1.41882 1.44415 1.44695 1.67924 7.80840 7.89340 22.24768 22.39188 22.51077 22.54628 22.55778 22.58855 22.61228 22.64300 22.68442 22.70764 22.71543 22.77857 22.78222 31.48067 31.48242 41.56379 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 Br Br O N N C C C C C C C C C C C C C H H H H H H H H H H -0.009996 -0.010034 -0.246254 -0.676179 -0.676269 0.312675 0.313492 -0.000424 -0.332661 -0.333395 -0.365254 -0.365630 0.609767 0.609682 -0.445654 -0.445468 -0.394057 -0.394046 0.285208 0.285407 0.273542 0.273515 0.226860 0.226820 0.324589 0.314539 0.324680 0.314545 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 Br Br O N N C C C C C C C C C C C C C -0.009996 -0.010034 -0.246254 -0.037052 -0.037044 0.312675 0.313492 -0.000424 -0.047453 -0.047988 -0.091711 -0.092115 0.609767 0.609682 -0.445654 -0.445468 -0.167197 -0.167226 0.00000 1.37635754e-03 -8.06411399e-01 5.34738359e-03 3.09846854e+02 4.94214781e-02 2.27179616e+02 -3.91769746e+01 -1.62406262e-03 1.07920365e+02 -4.5576 -2.5754 -0.0005 0.0005 0.0006 1.5605 27.1357 34.1959 35.5541 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.1356 34.1959 35.5504 102.7646 109.3105 115.6889 145.9838 173.9044 222.1915 228.8115 242.8278 272.7197 278.0849 282.4727 317.1983 370.0909 421.3349 425.8796 427.3522 435.8723 440.8272 448.2231 474.1574 474.7274 515.9214 527.9720 585.8393 604.4776 646.8117 661.8021 702.2730 706.5880 737.0036 760.5035 822.6199 829.5414 836.4774 845.5594 894.5193 922.3756 929.3990 972.8098 973.8369 1011.2893 1017.0414 1032.2504 1032.4751 1154.5513 1156.2092 1159.0682 1250.5826 1280.5958 1304.8231 1329.9369 1333.0515 1363.4444 1366.3211 1425.3891 1425.6381 1504.6813 1509.6697 1512.5211 1539.9690 1553.9324 1611.2362 1616.2690 1636.3814 1641.1053 3128.9444 3129.0060 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