Gaussian 09 GINC-KIMIK2064 CBGUSER 000238696 EM64L-G09RevD.01 11-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 284.04459999999983 0 1 AuxInfo=1/0/N:17,15,16,12,13,14,10,9,11,8,6,7,1,4,5,2,3/E:(2,3)(4,5)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:26BrO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2s3;s4;s5s6;s4;s6;s7;s1s9;s8;s8;s10s11;s12;s13;s15s16;s4;s9;s10;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11582.inp" -scrdir="/scratch/" chk=000238696.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 000238696 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 79 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 4 5 6 6 7 8 8 9 9 10 10 11 12 12 13 13 14 15 15 16 16 17 11 5 5 6 8 18 7 7 9 10 12 13 11 19 14 20 14 15 21 16 22 23 17 24 17 25 26 1.9156 1.2198 1.2344 1.3756 1.4432 1.0443 1.4493 1.4309 1.4346 1.4218 1.4056 1.4042 1.3733 1.0929 1.3775 1.0994 1.4127 1.3964 1.0895 1.397 1.0899 1.0898 1.3992 1.0906 1.3986 1.0906 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 2 2 3 4 4 7 5 5 6 4 4 12 6 6 11 7 7 14 1 1 9 8 8 15 8 8 16 10 10 11 12 12 17 13 13 17 15 15 16 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 8 18 18 3 7 7 7 9 9 6 10 10 12 13 13 11 19 19 14 20 20 9 14 14 15 21 21 16 22 22 11 23 23 17 24 24 17 25 25 16 26 26 125.0073 119.0145 115.9776 122.9312 118.6412 118.4273 121.0719 121.0404 117.8837 123.3687 116.912 119.7193 117.9967 120.9002 121.0353 119.9767 119.0889 120.9197 121.4533 117.9972 120.5495 119.208 118.2389 122.5527 119.0211 120.657 120.3216 119.0248 120.6331 120.338 118.3869 120.9516 120.6604 120.4259 119.6201 119.9539 120.4412 119.5828 119.9753 120.0491 119.9585 119.9922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 18 18 6 6 18 18 2 2 3 3 4 4 9 9 4 4 7 7 5 5 6 6 4 4 13 13 4 4 12 12 6 6 19 19 7 7 20 20 1 1 9 9 8 8 21 21 8 8 22 22 12 12 24 24 13 13 25 25 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 6 6 6 6 8 8 8 8 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 7 9 7 9 12 13 12 13 6 10 6 10 5 10 5 10 11 19 11 19 14 20 14 20 15 21 15 21 16 22 16 22 1 14 1 14 11 23 11 23 10 23 10 23 17 24 17 24 17 25 17 25 16 26 16 26 15 26 15 26 -174.8515 5.8994 5.4472 -173.8019 -128.7511 54.2125 50.9583 -126.0781 177.9159 -2.053 -2.2763 177.7548 -1.0114 178.9567 178.2607 -1.7712 -179.0408 2.3438 1.6868 -176.9286 -179.4223 0.5755 0.6076 -179.3946 -177.3644 2.8351 -0.3322 179.8673 177.5186 -1.7543 0.5727 -178.7002 179.7801 -0.4287 -1.6303 178.1609 0.6784 -179.6952 -179.3193 0.3071 179.0132 -0.6144 -0.7799 179.5925 -0.1161 -179.9698 179.6851 -0.1686 -0.3678 179.9398 178.9073 -0.7851 0.3169 -179.8313 -179.8299 0.0219 -0.0708 -179.9225 179.6204 -0.2313 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 156 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 26 26 26 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= 7140 NPrTT= 36684 LenC2= 6536 LenP2D= 22022. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 189 RedAO= T EigKep= 4.39D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00391 0.01208 0.01539 0.01583 0.01768 0.01800 0.01970 0.01988 0.02010 0.02053 0.02073 0.02084 0.02102 0.02109 0.02116 0.02121 0.02133 0.02155 0.02183 0.02270 0.02596 0.04693 0.09479 0.14351 0.15911 0.15964 0.15997 0.15999 0.16000 0.16005 0.16020 0.16127 0.17716 0.19692 0.21849 0.22006 0.22431 0.23370 0.23500 0.23921 0.24141 0.24928 0.25009 0.25344 0.31697 0.32395 0.33858 0.34684 0.34744 0.34766 0.34844 0.34876 0.34928 0.35085 0.37297 0.39385 0.40431 0.40837 0.41451 0.41548 0.42546 0.43389 0.45321 0.45697 0.45888 0.47625 0.48252 0.50746 0.52571 0.63908 0.87823 0.99568 RFO step: Lambda=-1.31638583D-06. 1 2 0.00097828 0.00000092 0.00000031 0.00000012 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 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 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 3.69813 2.43954 2.49370 2.61041 2.69247 1.96485 2.74708 2.73751 2.71028 2.68436 2.68527 2.68562 2.63701 2.06157 2.64053 2.06546 2.68615 2.66432 2.07100 2.66675 2.06794 2.06356 2.67345 2.06989 2.67254 2.07021 2.06902 2.25145 1.96295 2.06841 2.12213 2.08552 2.07552 2.11540 2.12958 2.03774 2.13596 2.03479 2.11244 2.04997 2.14666 2.08435 2.10273 2.07937 2.10025 2.11538 2.05461 2.11319 2.07148 2.06965 2.14199 2.09852 2.08400 2.10062 2.09161 2.10100 2.08957 2.05541 2.11474 2.11296 2.10108 2.08549 2.09659 2.10706 2.08129 2.09468 2.08346 2.10010 2.09958 -2.97918 0.19631 0.13258 -2.97512 -2.56317 0.65042 0.60980 -2.45979 3.04928 -0.09336 -0.09678 3.04376 -0.00603 3.13665 3.10338 -0.03712 3.13801 0.04008 0.02888 -3.06905 -3.12504 0.01449 0.01552 -3.12814 -3.08721 0.06472 -0.01494 3.13699 3.09251 -0.00088 0.02427 -3.06912 -3.12793 0.00096 -0.03053 3.09836 0.01503 -3.13989 -3.12443 0.00383 3.10528 -0.02299 -0.02363 3.13129 -0.00543 -3.13982 3.12572 -0.00867 -0.01345 -3.13616 3.08026 -0.04245 0.01637 -3.13550 -3.13247 -0.00115 -0.00690 -3.13823 3.11566 -0.01566 -0.00001 0.00038 -0.00029 0.00008 -0.00010 -0.00002 0.00033 -0.00026 0.00006 -0.00014 -0.00005 -0.00001 -0.00005 0.00000 0.00017 -0.00003 -0.00021 -0.00009 -0.00002 -0.00009 -0.00001 -0.00003 -0.00010 -0.00003 -0.00009 -0.00003 -0.00002 -0.00009 0.00000 0.00009 -0.00016 0.00015 0.00001 -0.00004 0.00013 -0.00009 -0.00029 0.00010 0.00018 0.00005 -0.00002 -0.00004 -0.00002 0.00007 -0.00004 -0.00010 0.00007 0.00003 -0.00010 0.00001 0.00009 0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00001 -0.00006 0.00003 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00003 0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00002 0.00002 0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00008 -0.00015 0.00013 0.00006 -0.00008 0.00032 -0.00021 0.00008 -0.00022 -0.00009 -0.00004 0.00002 0.00000 0.00011 0.00002 -0.00007 0.00003 -0.00001 -0.00001 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00043 0.00028 0.00015 0.00035 -0.00024 -0.00011 0.00018 0.00002 -0.00020 -0.00023 -0.00010 0.00034 0.00024 -0.00029 0.00007 0.00000 -0.00001 0.00001 -0.00013 0.00009 0.00004 -0.00006 -0.00001 0.00007 -0.00005 -0.00004 0.00009 0.00001 -0.00011 0.00012 -0.00007 0.00005 0.00002 -0.00001 0.00002 -0.00001 -0.00007 0.00004 0.00003 0.00005 -0.00003 -0.00002 -0.00029 -0.00050 -0.00012 -0.00033 0.00212 0.00186 0.00194 0.00168 0.00085 0.00096 0.00071 0.00082 0.00025 0.00013 0.00045 0.00033 -0.00008 -0.00024 -0.00028 -0.00045 -0.00027 -0.00015 -0.00016 -0.00004 -0.00013 0.00003 0.00009 0.00026 0.00013 -0.00019 -0.00013 -0.00045 -0.00005 0.00006 0.00012 0.00023 -0.00007 0.00009 -0.00019 -0.00004 0.00023 0.00007 0.00012 -0.00004 0.00007 -0.00001 -0.00010 -0.00018 0.00001 -0.00013 0.00032 0.00018 -0.00019 -0.00005 -0.00011 0.00002 0.00015 0.00001 0.00029 0.00016 0.00009 0.00031 -0.00039 0.00014 -0.00028 -0.00022 0.00131 -0.00042 0.00012 -0.00028 0.00001 0.00003 -0.00005 0.00000 0.00037 -0.00013 -0.00042 -0.00018 -0.00002 -0.00010 -0.00003 -0.00006 -0.00012 -0.00005 -0.00016 -0.00005 -0.00004 -0.00011 -0.00026 0.00036 -0.00085 0.00043 0.00042 0.00023 0.00010 -0.00037 -0.00055 0.00000 0.00055 0.00002 0.00014 -0.00021 -0.00002 0.00031 -0.00029 -0.00024 0.00027 -0.00003 -0.00035 0.00007 0.00028 0.00010 -0.00017 0.00008 0.00009 -0.00004 -0.00006 -0.00021 0.00010 0.00010 0.00003 0.00001 -0.00004 0.00000 -0.00005 0.00005 -0.00002 -0.00003 0.00005 0.00073 0.00184 0.00030 0.00142 -0.00247 -0.00158 -0.00202 -0.00113 -0.00059 -0.00089 -0.00098 -0.00128 0.00066 0.00098 -0.00039 -0.00007 -0.00093 -0.00097 0.00013 0.00008 0.00026 0.00021 -0.00004 -0.00010 0.00074 0.00072 -0.00010 -0.00012 -0.00055 -0.00043 0.00035 0.00047 0.00006 -0.00008 0.00011 -0.00002 0.00010 -0.00004 0.00016 0.00001 -0.00018 -0.00003 -0.00004 0.00011 -0.00030 -0.00010 -0.00028 -0.00008 -0.00021 -0.00014 -0.00033 -0.00026 0.00044 0.00004 0.00024 -0.00017 -0.00019 0.00022 -0.00025 0.00015 0.00012 0.00039 -0.00053 0.00027 -0.00022 -0.00030 0.00163 -0.00063 0.00019 -0.00050 -0.00008 -0.00001 -0.00002 0.00001 0.00048 -0.00011 -0.00049 -0.00015 -0.00004 -0.00011 -0.00001 -0.00008 -0.00015 -0.00006 -0.00017 -0.00006 -0.00004 -0.00054 0.00002 0.00051 -0.00050 0.00019 0.00031 0.00042 0.00012 -0.00056 -0.00078 -0.00010 0.00088 0.00026 -0.00016 -0.00014 -0.00002 0.00030 -0.00028 -0.00038 0.00036 0.00001 -0.00041 0.00005 0.00035 0.00005 -0.00021 0.00017 0.00010 -0.00016 0.00006 -0.00027 0.00015 0.00012 0.00002 0.00003 -0.00005 -0.00006 -0.00001 0.00008 0.00003 -0.00007 0.00003 0.00044 0.00134 0.00019 0.00109 -0.00035 0.00028 -0.00008 0.00055 0.00026 0.00007 -0.00027 -0.00046 0.00091 0.00111 0.00006 0.00026 -0.00101 -0.00122 -0.00016 -0.00037 -0.00001 0.00005 -0.00020 -0.00014 0.00061 0.00076 0.00000 0.00014 -0.00041 -0.00061 0.00022 0.00002 0.00001 -0.00002 0.00023 0.00021 0.00004 0.00005 -0.00003 -0.00002 0.00005 0.00004 0.00008 0.00007 -0.00023 -0.00010 -0.00038 -0.00025 -0.00020 -0.00028 0.00000 -0.00009 0.00026 -0.00002 0.00012 -0.00015 -0.00004 0.00023 0.00004 0.00031 3.69825 2.43993 2.49317 2.61068 2.69225 1.96455 2.74872 2.73687 2.71047 2.68386 2.68519 2.68561 2.63699 2.06158 2.64102 2.06536 2.68567 2.66417 2.07096 2.66664 2.06793 2.06347 2.67330 2.06983 2.67237 2.07015 2.06898 2.25091 1.96297 2.06893 2.12163 2.08571 2.07583 2.11582 2.12970 2.03717 2.13518 2.03469 2.11332 2.05022 2.14650 2.08421 2.10271 2.07968 2.09997 2.11500 2.05497 2.11321 2.07107 2.06970 2.14234 2.09856 2.08379 2.10078 2.09172 2.10085 2.08963 2.05513 2.11489 2.11309 2.10110 2.08552 2.09654 2.10699 2.08128 2.09476 2.08349 2.10003 2.09961 -2.97874 0.19765 0.13276 -2.97403 -2.56352 0.65070 0.60972 -2.45924 3.04954 -0.09329 -0.09706 3.04330 -0.00512 3.13776 3.10344 -0.03686 3.13701 0.03887 0.02873 -3.06941 -3.12505 0.01454 0.01532 -3.12827 -3.08660 0.06548 -0.01494 3.13714 3.09210 -0.00149 0.02449 -3.06911 -3.12793 0.00094 -0.03030 3.09857 0.01507 -3.13985 -3.12446 0.00381 3.10533 -0.02295 -0.02355 3.13136 -0.00566 -3.13993 3.12534 -0.00893 -0.01365 -3.13644 3.08025 -0.04254 0.01662 -3.13551 -3.13234 -0.00130 -0.00695 -3.13800 3.11570 -0.01535 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000382 0.000081 0.003269 0.000978 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.200628e-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 1 2 3 4 4 4 5 6 6 7 8 8 9 9 10 10 11 12 12 13 13 14 15 15 16 16 17 11 5 5 6 8 18 7 7 9 10 12 13 11 19 14 20 14 15 21 16 22 23 17 24 17 25 26 1.957 1.291 1.3196 1.3814 1.4248 1.0398 1.4537 1.4486 1.4342 1.4205 1.421 1.4212 1.3954 1.0909 1.3973 1.093 1.4215 1.4099 1.0959 1.4112 1.0943 1.092 1.4147 1.0953 1.4142 1.0955 1.0949 -DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 = -0.0001|-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 6 6 8 2 2 3 4 4 7 5 5 6 4 4 12 6 6 11 7 7 14 1 1 9 8 8 15 8 8 16 10 10 11 12 12 17 13 13 17 15 15 16 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 8 18 18 3 7 7 7 9 9 6 10 10 12 13 13 11 19 19 14 20 20 9 14 14 15 21 21 16 22 22 11 23 23 17 24 24 17 25 25 16 26 26 128.9988 112.4689 118.5114 121.5894 119.4917 118.9184 121.2036 122.016 116.7537 122.3813 116.5851 121.0336 117.4544 122.9943 119.4244 120.4776 119.1394 120.3354 121.2023 117.7205 121.0771 118.6871 118.5822 122.7268 120.2362 119.4047 120.3565 119.8406 120.3786 119.7234 117.7661 121.1654 121.0639 120.3832 119.4898 120.1257 120.7256 119.2492 120.0164 119.3737 120.3267 120.2971 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 8 8 18 18 6 6 18 18 2 2 3 3 4 4 9 9 4 4 7 7 5 5 6 6 4 4 13 13 4 4 12 12 6 6 19 19 7 7 20 20 1 1 9 9 8 8 21 21 8 8 22 22 12 12 24 24 13 13 25 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 6 6 6 6 8 8 8 8 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 7 9 7 9 12 13 12 13 6 10 6 10 5 10 5 10 11 19 11 19 14 20 14 20 15 21 15 21 16 22 16 22 1 14 1 14 11 23 11 23 10 23 10 23 17 24 17 24 17 25 17 25 16 26 16 26 15 26 15 -170.6942 11.2477 7.5961 -170.4621 -146.8589 37.2661 34.9391 -140.9359 174.7108 -5.3492 -5.5453 174.3946 -0.3456 179.7171 177.8106 -2.1267 179.7949 2.2965 1.6549 -175.8435 -179.0516 0.8302 0.8892 -179.229 -176.8842 3.7084 -0.8561 179.7365 177.1879 -0.0505 1.3906 -175.8478 -179.2175 0.0548 -1.7491 177.5232 0.8614 -179.9027 -179.0165 0.2194 177.9193 -1.3174 -1.3537 179.4095 -0.311 -179.8987 179.0907 -0.497 -0.7709 -179.6889 176.4857 -2.4323 0.9378 -179.6509 -179.4772 -0.0658 -0.3956 -179.8072 178.5141 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.04459999999983 AuxInfo=1/0/N:17,15,16,12,13,14,10,9,11,8,6,7,1,4,5,2,3/E:(2,3)(4,5)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:26BrO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2s3;s4;s5s6;s4;s6;s7;s1s9;s8;s8;s10s11;s12;s13;s15s16;s4;s9;s10;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.766749 0.000000 6.881010 2.156177 0.000000 5.292160 4.153740 2.608763 0.000000 6.152794 1.219841 1.234445 2.938299 0.000000 4.200674 3.617968 2.826508 1.375610 2.535635 0.000000 4.706665 2.298581 2.308219 2.443681 1.449346 1.430901 0.000000 5.544090 5.592058 3.929650 1.443172 4.376141 2.500568 3.800100 0.000000 2.850113 4.752410 4.251645 2.446533 3.813861 1.434590 2.454707 2.946254 0.000000 4.153415 2.685146 3.566730 3.730977 2.446922 2.466993 1.421774 4.965794 2.807138 0.000000 1.915596 4.898485 4.987402 3.690224 4.238236 2.431654 2.791226 4.317519 1.373349 2.396585 0.000000 6.526777 6.397888 4.541576 2.441912 5.189439 3.595144 4.801686 1.405604 4.046942 6.015809 5.401184 0.000000 5.309990 6.397375 4.927049 2.477095 5.228575 3.139499 4.474013 1.404218 3.139493 5.446319 4.401203 2.445970 0.000000 2.868113 4.062630 4.742660 4.226316 3.729500 2.850765 2.441903 5.190054 2.443294 1.377512 1.412701 6.281397 5.435193 0.000000 7.193395 7.766289 5.889371 3.720718 6.552123 4.810656 6.101667 2.414542 5.014499 7.259420 6.350047 1.396385 2.807068 7.383008 0.000000 6.118221 7.766712 6.190227 3.744082 6.583681 4.482954 5.849565 2.413889 4.320446 6.798654 5.530431 2.806768 1.396962 6.683086 2.423621 0.000000 7.012761 8.368625 6.599169 4.229101 7.152505 5.171533 6.544528 2.786989 5.128834 7.598535 6.406856 2.426261 2.426413 7.558747 1.399240 1.398624 0.000000 6.229355 3.764674 1.850658 1.044335 2.573562 2.092015 2.641112 2.119837 3.383953 4.053220 4.520185 2.740381 3.246382 4.820638 4.068739 4.423512 4.753635 0.000000 2.962417 5.733577 4.948164 2.684939 4.709764 2.185663 3.445039 2.604860 1.092945 3.899612 2.150150 3.596893 2.557007 3.433999 4.325034 3.513484 4.292042 3.719715 0.000000 5.023297 2.321576 3.843886 4.606838 2.613749 3.450619 2.167381 5.925220 3.906365 1.099369 3.405216 6.935291 6.453364 2.155373 8.223946 7.825181 8.615469 4.747242 4.998787 0.000000 6.987307 6.135802 4.243225 2.660594 4.980017 3.791858 4.791697 2.173604 4.440801 6.043736 5.731506 1.089529 3.433862 6.454452 2.161744 3.896295 3.414524 2.660007 4.171236 6.872429 0.000000 4.843337 6.133193 4.942564 2.717568 5.050448 2.995247 4.194996 2.172411 2.870052 5.001564 3.947537 3.434180 1.089901 4.917915 3.896856 2.162746 3.414931 3.523631 2.477786 5.987110 4.335753 0.000000 2.971102 4.713694 5.693548 5.315960 4.598380 3.940455 3.434176 6.252653 3.423343 2.151611 2.180281 7.339130 6.424008 1.089811 8.409849 7.630094 8.539763 5.896872 4.324152 2.496842 7.509540 5.847569 0.000000 8.073178 8.494114 6.558674 4.594657 7.299420 5.708251 6.943205 3.404480 5.946676 8.120752 7.262826 2.155145 3.897653 8.276715 1.090593 3.411429 2.161281 4.813189 5.263435 9.057302 2.485473 4.987423 9.298973 0.000000 6.304083 8.494081 7.033253 4.627898 7.349077 5.212257 6.545726 3.403422 4.883353 7.377473 5.953233 3.897360 2.155270 7.141544 3.411674 1.090601 2.160963 5.340125 4.049663 8.405401 4.986888 2.485926 8.014790 4.311436 0.000000 7.784166 9.455544 7.665520 5.318220 8.239620 6.242805 7.625364 3.876202 6.116220 8.653456 7.349634 3.411319 3.411744 8.552757 2.160189 2.159996 1.089214 5.822120 5.213809 9.681524 4.311705 4.312468 9.505807 2.487699 2.488000 0.000000 0.3603253 0.2705001 0.1606260 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79534 -18.79264 -14.22118 -14.04656 -9.99578 -9.98165 -9.96907 -9.96605 -9.93719 -9.93382 -9.92860 -9.92418 -9.92377 -9.92330 -9.92303 -9.91999 -1.16975 -0.99755 -0.89899 -0.82807 -0.79949 -0.78322 -0.73464 -0.71671 -0.70137 -0.68639 -0.63439 -0.59621 -0.57971 -0.55783 -0.55530 -0.51112 -0.50197 -0.49312 -0.48480 -0.46669 -0.45087 -0.43932 -0.43073 -0.42231 -0.41547 -0.40349 -0.39875 -0.38053 -0.36479 -0.35435 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2.609389 0.000000 6.203120 1.290950 1.319611 2.943185 0.000000 4.253964 3.702076 2.870741 1.381370 2.543095 0.000000 4.752403 2.372239 2.389529 2.465796 1.453695 1.448625 0.000000 5.709509 5.632017 3.857012 1.424794 4.348732 2.532860 3.826365 0.000000 2.898057 4.825975 4.295111 2.462893 3.813434 1.434219 2.454797 3.048801 0.000000 4.216704 2.731158 3.647989 3.760870 2.445265 2.497615 1.420503 5.024043 2.827667 0.000000 1.956964 4.970096 5.059885 3.727891 4.247243 2.456514 2.795809 4.439733 1.395447 2.413214 0.000000 6.906307 6.393330 4.335010 2.432300 5.122178 3.702349 4.866213 1.420981 4.301789 6.147456 5.688007 0.000000 5.354929 6.508381 4.978739 2.501013 5.274817 3.154231 4.521151 1.421167 3.151536 5.505460 4.442502 2.454204 0.000000 2.917516 4.127906 4.837088 4.272939 3.746637 2.891650 2.454972 5.294787 2.472359 1.397310 1.421452 6.514885 5.496692 0.000000 7.654443 7.773032 5.698686 3.732288 6.501600 4.936506 6.188836 2.454532 5.307218 7.424613 6.690742 1.409899 2.829270 7.663329 0.000000 6.290573 7.868789 6.201638 3.775451 6.622685 4.539287 5.921599 2.450920 4.425804 6.903350 5.670280 2.821639 1.411182 6.819814 2.442197 0.000000 7.386548 8.432953 6.515110 4.263601 7.157266 5.282401 6.641675 2.841016 5.363661 7.757674 6.688332 2.450909 2.455791 7.801265 1.414728 1.414248 0.000000 6.227693 3.724326 1.743915 1.039754 2.466153 2.021662 2.548611 2.127300 3.339705 3.962055 4.474509 2.678228 3.348102 4.760417 4.050928 4.519735 4.809887 0.000000 2.988385 5.810520 4.983128 2.706934 4.712652 2.184237 3.448396 2.748816 1.090938 3.917565 2.162216 3.930682 2.559578 3.455009 4.710616 3.643746 4.597740 3.714229 0.000000 5.090355 2.333435 3.914479 4.621338 2.600871 3.469627 2.157981 5.956253 3.920154 1.092997 3.420045 7.016045 6.505883 2.173437 8.336635 7.913296 8.737611 4.634657 5.010020 0.000000 7.418672 6.078160 3.927309 2.635159 4.862292 3.907991 4.847029 2.179316 4.723640 6.178382 6.052844 1.095925 3.445041 6.712810 2.179594 3.917536 3.445338 2.509845 4.530695 6.944757 0.000000 4.675816 6.298647 5.104864 2.761874 5.152787 2.965929 4.236273 2.188648 2.722164 5.021069 3.829914 3.449201 1.094306 4.876880 3.922290 2.172620 3.442409 3.672156 2.247760 6.025015 4.353601 0.000000 3.024441 4.771483 5.793068 5.364849 4.618485 3.983519 3.449774 6.364648 3.457322 2.173521 2.194270 7.590723 6.490337 1.091987 8.717085 7.779059 8.805685 5.836047 4.349899 2.526623 7.789387 5.804397 0.000000 8.630699 8.462652 6.298546 4.600645 7.217074 5.849552 7.032875 3.443482 6.285926 8.305281 7.664436 2.169796 3.924583 8.604193 1.095337 3.437641 2.180988 4.761478 5.705025 9.178728 2.502982 5.017439 9.662562 0.000000 6.384363 8.618045 7.092330 4.663772 7.410099 5.248573 6.612456 3.439692 4.929868 7.465260 6.031056 3.917041 2.168481 7.236178 3.437042 1.095507 2.179523 5.460255 4.092726 8.487894 5.012944 2.489363 8.118808 4.346675 0.000000 8.203629 9.519152 7.575827 5.358309 8.245931 6.363053 7.731449 3.935889 6.369263 8.828717 7.659277 3.443432 3.447031 8.820427 2.182758 2.182010 1.094877 5.884125 5.537639 9.818228 4.351001 4.344358 9.802868 2.517313 2.514666 0.000000 0.3687734 0.2497471 0.1529141 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= 186 186 186 186 186 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 7140 NPrTT= 36684 LenC2= 6517 LenP2D= 21849. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 189 RedAO= T EigKep= 4.76D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 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= 186 186 186 186 186 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -734.635363424437 -734.757600729441 -0.122237305004 -734.899518240255 -0.141917510814 -734.041743387533 0.857774852722 -734.877579915584 -0.835836528051 -734.953153785230 -0.075573869646 -734.990652905876 -0.037499120646 -734.993972080825 -0.003319174950 -734.994808746157 -0.000836665331 -734.994824251692 -0.000015505535 -734.994825556663 -0.000001304971 -734.994825766136 -0.000000209472 -734.994825800277 -0.000000034142 -734.994825805674 -0.000000005396 -734.994825806223 -0.000000000549 -734.994825806274 -0.000000000052 -734.994825806247 0.000000000027 -734.994825806 17 7.235445579145e+02 -3.869560476305e+03 1.330310832359e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=164757428. IVT= 128033 IEndB= 128033 NGot= 402653184 MDV= 241325162 LenX= 241325162 LenY= 241289000 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= 17955 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.26419281e+00 -1.02718173e+00 -2.64309579e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 35 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.000845214 -0.015583600 -0.001056786 0.091095476 0.036354318 0.006218897 -0.080952168 0.054557606 -0.003674369 -0.019917989 0.006280185 -0.000517325 -0.008988248 -0.071680220 -0.001972658 -0.003602807 0.007607351 0.001179833 0.009287366 -0.019698855 -0.000215895 0.018394519 0.008164581 -0.002731733 -0.015694430 0.009494857 -0.000547851 0.005403743 0.020211384 0.000500147 0.009880773 -0.001584630 0.000229032 0.001674797 0.003698932 -0.001910349 0.003416604 -0.002646782 0.003565850 0.006987846 -0.012527747 -0.000008385 -0.009064675 0.003719051 -0.007187435 -0.002129750 -0.008031349 0.008381098 -0.011144415 -0.003936327 -0.000148889 0.009468905 -0.012818829 -0.000592209 0.001177153 0.000861646 0.000203591 -0.004002543 -0.001273756 -0.000191311 0.002748748 0.001980669 -0.002195390 0.002505797 0.000404279 0.002123425 0.001378710 -0.001040927 0.000017119 -0.002340063 0.000836671 -0.002218700 -0.000917566 -0.001919908 0.002531871 -0.003820570 -0.001428599 0.000218422 0.091095476 0.018935421 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -735.013121332954 -735.013185573393 -0.000064240439 -735.013148821060 0.000036752333 -735.013187082549 -0.000038261488 -735.013190270171 -0.000003187622 -735.013190429740 -0.000000159569 -735.013190482975 -0.000000053235 -735.013190484494 -0.000000001519 -735.013190484573 -0.000000000079 -735.013190484583 -0.000000000010 -735.013190485 10 7.226869929306e+02 -3.840489265029e+03 1.316292158503e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=164757428. IVT= 128033 IEndB= 128033 NGot= 402653184 MDV= 241325162 LenX= 241325162 LenY= 241289000 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= 17955 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.800341 -18.798761 -14.211075 -14.053866 -10.003429 -9.992376 -9.983613 -9.973143 -9.946146 -9.942332 -9.939669 -9.927402 -9.926729 -9.926496 -9.926179 -9.922667 -1.104763 -0.949812 -0.903850 -0.827854 -0.793868 -0.781102 -0.735464 -0.720972 -0.696925 -0.687423 -0.638322 -0.601737 -0.583398 -0.560034 -0.555543 -0.511416 -0.493386 -0.488828 -0.469023 -0.465503 -0.453202 -0.439299 -0.427572 -0.424051 -0.415579 -0.404488 -0.395697 -0.382782 -0.368350 -0.356254 -0.351481 -0.334795 -0.328749 -0.318870 -0.293787 -0.273128 -0.268173 -0.262990 -0.256694 -0.246987 -0.246054 -0.241461 -0.204223 -0.138965 -0.073740 -0.064613 -0.058144 -0.056259 -0.038146 0.031619 0.039362 0.045499 0.051289 0.067907 0.078860 0.083793 0.091040 0.113941 0.117224 0.124882 0.130596 0.135252 0.143369 0.144630 0.162303 0.170278 0.185138 0.189410 0.194214 0.204482 0.220884 0.232865 0.238971 0.245658 0.257055 0.261981 0.268955 0.277581 0.291981 0.307147 0.311613 0.323529 0.325471 0.328020 0.330877 0.339147 0.340579 0.348761 0.357669 0.364935 0.365338 0.373791 0.378547 0.381189 0.385218 0.387723 0.394581 0.401628 0.409234 0.415936 0.430959 0.435542 0.441766 0.465678 0.466432 0.477297 0.486582 0.509649 0.511566 0.525511 0.546963 0.552020 0.572154 0.574616 0.585237 0.603105 0.614468 0.614832 0.630256 0.641073 0.646460 0.677515 0.686972 0.693663 0.711391 0.728755 0.739884 0.821187 0.841788 0.868801 0.885264 0.896792 0.905329 0.918874 0.937051 0.943176 0.952877 0.980265 0.989788 1.013061 1.033346 1.044025 1.107561 1.124019 1.163603 1.187933 1.192141 1.235710 1.285835 1.321352 1.372899 1.409457 1.462970 1.507920 1.577870 1.734239 7.605908 22.237812 22.301208 22.503246 22.515720 22.535022 22.551479 22.612057 22.632972 22.652737 22.660068 22.741175 22.751411 31.346985 31.523621 41.454104 41.550855 29.117064 29.116886 22.047158 22.044033 15.956514 15.956969 15.953907 15.957124 15.954070 15.953240 15.954642 15.954589 15.955881 15.955240 15.955635 15.956169 2.468018 2.750350 1.915152 1.499985 1.386610 1.410450 1.409534 1.673806 1.612618 1.721832 1.902884 1.582288 1.487979 1.514315 1.667829 1.412604 1.966961 1.548416 1.621908 1.552905 1.833574 1.356047 1.676228 1.389934 1.447374 1.439931 1.182895 1.210872 1.355778 1.096348 1.283361 1.429951 1.214089 1.237923 1.097071 0.773307 2.372586 2.125782 1.537211 1.144210 1.153072 2.507527 1.582861 2.380756 1.450191 1.457727 1.468231 1.739676 1.623733 0.370265 0.390392 0.464529 2.803856 1.580896 1.945483 1.515031 1.652837 1.585276 1.203811 1.234273 1.450439 1.712955 2.032762 1.488857 1.841396 1.710280 1.292228 1.779112 1.686861 1.235085 1.533935 1.747427 2.039153 1.311461 1.434287 1.431299 1.355832 1.276887 1.351929 1.485668 1.670798 1.643841 1.696502 1.353708 1.567495 1.545291 1.754416 1.757872 1.881141 1.844957 1.899254 1.590510 1.914504 1.679691 2.175518 1.719968 1.864936 1.856902 1.684196 1.981587 2.046113 1.362761 1.632344 1.936007 1.786998 1.798224 2.228567 2.056237 2.022259 2.031058 2.418921 2.644973 2.242341 2.189354 2.930070 3.248470 2.097526 2.068350 2.248989 2.003693 2.088615 2.536976 2.709829 2.438203 2.312396 2.174351 2.283031 2.285946 2.427134 2.518699 2.849336 2.899627 2.744403 2.898998 2.916951 2.857306 2.745623 2.846869 2.943491 3.054381 2.986788 2.831276 2.788122 2.746552 2.706732 2.653249 2.773591 2.648218 2.696763 2.758122 3.861094 3.092182 3.028745 3.891156 4.875554 5.365019 3.405702 57.406408 57.409202 57.399845 57.407737 57.405868 57.403930 57.391899 57.397653 57.396539 57.397592 57.381909 57.381222 80.066059 80.070611 105.851185 105.838793 7.226869929306D+02 PT2595.300S 2018-01-11T05:55:50.000+01:00 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 Br O O N N C C C C C C C C C C C C H H H H H H H H H 0.041116 -0.188784 -0.248703 -0.506841 0.046299 0.344242 0.145215 0.404138 -0.246250 -0.335175 -0.254656 -0.419602 -0.377128 -0.199929 -0.196892 -0.213678 -0.244415 0.363730 0.295275 0.285892 0.259398 0.274865 0.259170 0.236585 0.237743 0.238385 0.00000 -9.99238 -9.98361 -9.97314 -9.94615 -9.94233 -9.93967 -9.92740 -9.92673 -9.92650 -9.92618 -9.92267 -1.10476 -0.94981 -0.90385 -0.82785 -0.79387 -0.78110 -0.73546 -0.72097 -0.69692 -0.68742 -0.63832 -0.60174 -0.58340 -0.56003 -0.55554 -0.51142 -0.49339 -0.48883 -0.46902 -0.46550 -0.45320 -0.43930 -0.42757 -0.42405 -0.41558 -0.40449 -0.39570 -0.38278 -0.36835 -0.35625 -0.35148 -0.33479 -0.32875 -0.31887 -0.29379 -0.27313 -0.26817 -0.26299 -0.25669 -0.24699 -0.24605 -0.24146 -0.20422 -0.13897 -0.07374 -0.06461 -0.05814 -0.05626 -0.03815 0.03162 0.03936 0.04550 0.05129 0.06791 0.07886 0.08379 0.09104 0.11394 0.11722 0.12488 0.13060 0.13525 0.14337 0.14463 0.16230 0.17028 0.18514 0.18941 0.19421 0.20448 0.22088 0.23287 0.23897 0.24566 0.25706 0.26198 0.26895 0.27758 0.29198 0.30715 0.31161 0.32353 0.32547 0.32802 0.33088 0.33915 0.34058 0.34876 0.35767 0.36493 0.36534 0.37379 0.37855 0.38119 0.38522 0.38772 0.39458 0.40163 0.40923 0.41594 0.43096 0.43554 0.44177 0.46568 0.46643 0.47730 0.48658 0.50965 0.51157 0.52551 0.54696 0.55202 0.57215 0.57462 0.58524 0.60310 0.61447 0.61483 0.63026 0.64107 0.64646 0.67752 0.68697 0.69366 0.71139 0.72876 0.73988 0.82119 0.84179 0.86880 0.88526 0.89679 0.90533 0.91887 0.93705 0.94318 0.95288 0.98027 0.98979 1.01306 1.03335 1.04403 1.10756 1.12402 1.16360 1.18793 1.19214 1.23571 1.28584 1.32135 1.37290 1.40946 1.46297 1.50792 1.57787 1.73424 7.60591 22.23781 22.30121 22.50325 22.51572 22.53502 22.55148 22.61206 22.63297 22.65274 22.66007 22.74117 22.75141 31.34698 31.52362 41.45410 41.55085 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80034 -18.79876 -14.21108 -14.05387 -10.00343 -9.99238 -9.98361 -9.97314 -9.94615 -9.94233 -9.93967 -9.92740 -9.92673 -9.92650 -9.92618 -9.92267 -1.10476 -0.94981 -0.90385 -0.82785 -0.79387 -0.78110 -0.73546 -0.72097 -0.69692 -0.68742 -0.63832 -0.60174 -0.58340 -0.56003 -0.55554 -0.51142 -0.49339 -0.48883 -0.46902 -0.46550 -0.45320 -0.43930 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0.82946 0.13176 1.37886 -1.33061 0.06374 -1.50148 -1.96445 -1.55855 -0.32690 -1.12799 0.46335 -0.24798 -0.07118 -0.43225 0.37103 0.01002 -0.00450 0.22382 0.03514 0.34155 0.15460 0.50230 0.15181 0.27740 0.32283 1.04865 -0.58948 0.52738 0.28209 -0.05799 0.23238 -0.59149 -2.35377 -1.27685 1.16827 -0.07959 -0.40094 3.05427 -0.00486 0.72040 0.05416 0.10197 -1.92018 -1.28610 -0.32855 -0.08525 -0.03101 -0.04120 -0.05261 -0.02969 0.14775 -0.00301 0.02166 0.00501 0.00489 0.00102 0.00543 -0.00011 -0.04458 -0.00057 -0.04040 -0.01007 0.00163 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 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 1.21522 0.78894 1.37966 0.92454 1.35224 0.53273 0.16728 0.54798 0.02687 0.00725 0.01845 1.13275 0.85883 0.99019 0.93342 0.96251 1.26627 1.06000 0.23510 0.39702 0.37404 1.13272 0.85891 0.98138 0.94384 0.98919 1.22537 1.08437 0.24004 0.40491 0.41077 1.15909 0.83111 0.81757 0.77243 0.94828 1.03591 1.14316 0.09179 0.22745 0.46044 1.15964 0.83051 0.88967 0.65243 0.93779 0.99688 0.97805 0.04488 0.17485 0.31019 1.17439 0.81401 0.76822 0.31490 0.86051 0.92212 0.78614 -0.08684 -0.08394 0.17981 1.17426 0.81397 0.75374 0.38636 0.93607 0.77089 0.89656 -0.10255 -0.05391 0.23591 1.17439 0.81414 0.76396 0.32883 0.82323 0.87605 0.87311 -0.07380 0.01184 -0.01832 1.17428 0.81405 0.74889 0.52712 0.94275 0.89289 0.81298 0.12346 -0.01341 0.23433 1.17439 0.81402 0.75834 0.55982 0.93866 0.93516 0.73870 0.11425 0.08252 0.21557 1.17456 0.81391 0.75093 0.70357 0.95391 0.76675 0.79235 0.05818 -0.03569 0.26845 1.17437 0.81409 0.75099 0.55748 0.91233 0.86350 0.84346 0.07602 0.22451 0.20288 1.17435 0.81408 0.75187 0.53772 0.93146 0.85162 0.84129 0.11316 0.17299 0.18308 1.17434 0.81412 0.75132 0.53294 0.92458 0.91236 0.79205 0.09282 -0.01808 0.22915 1.17443 0.81416 0.75798 0.51868 0.92171 0.84304 0.83671 0.05565 0.11672 0.15568 1.17442 0.81414 0.75665 0.52961 0.90719 0.85050 0.84405 -0.02592 0.19315 0.17329 1.17441 0.81418 0.75533 0.53335 0.93491 0.83915 0.83041 0.13925 0.10894 0.11641 0.46304 0.18256 0.50983 0.19047 0.50503 0.20312 0.51339 0.23683 0.51510 0.21479 0.51051 0.22817 0.51504 0.25140 0.51516 0.25153 0.51493 0.24937 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 Br O O N N C C C C C C C C C C C C H H H H H H H H H 0.038836 -0.210143 -0.271497 -0.487224 0.025099 0.350653 0.188695 0.426581 -0.257341 -0.331424 -0.246932 -0.419617 -0.371641 -0.205602 -0.194752 -0.217090 -0.246340 0.354400 0.299695 0.291847 0.249781 0.270112 0.261323 0.233561 0.233317 0.235701 0.00000 -1.09696732e+00 -1.21771592e+00 3.38344141e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7882 -3.0951 0.0860 4.1667 -95.1597 -121.7823 -107.5449 -7.6355 1.2252 -4.3898 13.0026 -13.6200 0.6174 -7.6355 1.2252 -4.3898 -95.3566 62.3957 2.1882 -59.3760 3.2819 -4.5729 -23.3440 43.4701 3.6879 15.1042 -3923.6331 -2832.1042 -254.7435 84.7623 57.4108 46.6039 76.7715 17.6051 67.5954 -1270.2227 -791.6257 -489.4391 -40.5344 1.9077 68.0675 0 -735.0131905 8.247E-9 1.551E-4 9.6670921,-10.1261066,0.4590145,-5.676797,0.910936,-3.2636991 C01 [X(C12H9Br1N2O2)] -1.0969673 -1.2177159 0.0338344 @ -0.000031707 0.000008253 -0.000007440 0.000287823 0.000280168 0.000007546 0.000279138 -0.000097410 0.000032523 -0.000179525 0.000178158 -0.000029979 -0.000642156 0.000155132 -0.000030450 0.000103884 0.000229170 0.000078038 0.000014333 -0.000782493 0.000024103 0.000133258 0.000008118 -0.000061912 0.000042458 -0.000097753 -0.000041793 -0.000048753 0.000356240 -0.000035749 0.000164533 0.000231834 0.000002988 -0.000108860 -0.000039885 0.000041146 -0.000107840 -0.000022144 0.000018314 -0.000130919 -0.000347164 -0.000000931 0.000049998 -0.000025587 0.000055006 0.000002274 0.000045518 -0.000022451 0.000081510 0.000012575 -0.000020399 0.000042953 -0.000031936 -0.000022960 0.000025232 -0.000046291 0.000018924 -0.000017462 -0.000038288 -0.000002323 0.000016648 -0.000023991 0.000013129 0.000002850 0.000012311 -0.000012832 -0.000025820 0.000015792 -0.000009087 0.000014263 -0.000009926 0.000024167 0.000013127 0.000013677 -0.000020436 0.000018759 0.000015922 0.000002858 284.04459999999983 AuxInfo=1/0/N:17,15,16,12,13,14,10,9,11,8,6,7,1,4,5,2,3/E:(2,3)(4,5)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:26BrO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2s3;s4;s5s6;s4;s6;s7;s1s9;s8;s8;s10s11;s12;s13;s15s16;s4;s9;s10;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000238696 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H9BrN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.04459999999983 0 1 AuxInfo=1/0/N:17,15,16,12,13,14,10,9,11,8,6,7,1,4,5,2,3/E:(2,3)(4,5)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:26BrO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2s3;s4;s5s6;s4;s6;s7;s1s9;s8;s8;s10s11;s12;s13;s15s16;s4;s9;s10;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12264.inp" -scrdir="/scratch/" chk=000238696-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 000238696 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 79 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000781 0.000158 0.049100 0.018738 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.082082e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1066.4969322504 189 439 189 59 59 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 26 26 26 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 0 284.04459999999983 AuxInfo=1/0/N:17,15,16,12,13,14,10,9,11,8,6,7,1,4,5,2,3/E:(2,3)(4,5)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:26BrO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2s3;s4;s5s6;s4;s6;s7;s1s9;s8;s8;s10s11;s12;s13;s15s16;s4;s9;s10;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.880943 0.000000 6.986501 2.278741 0.000000 5.355409 4.229215 2.609388 0.000000 6.203120 1.290951 1.319610 2.943185 0.000000 4.253964 3.702077 2.870741 1.381369 2.543096 0.000000 4.752403 2.372239 2.389529 2.465796 1.453694 1.448626 0.000000 5.709509 5.632018 3.857011 1.424795 4.348732 2.532859 3.826366 0.000000 2.898057 4.825976 4.295111 2.462893 3.813435 1.434219 2.454797 3.048801 0.000000 4.216704 2.731158 3.647989 3.760869 2.445265 2.497615 1.420503 5.024044 2.827667 0.000000 1.956964 4.970096 5.059885 3.727891 4.247244 2.456514 2.795809 4.439733 1.395448 2.413214 0.000000 6.906306 6.393330 4.335009 2.432300 5.122178 3.702349 4.866214 1.420981 4.301789 6.147455 5.688007 0.000000 5.354929 6.508381 4.978738 2.501012 5.274817 3.154231 4.521151 1.421167 3.151536 5.505459 4.442502 2.454203 0.000000 2.917516 4.127907 4.837088 4.272939 3.746638 2.891651 2.454972 5.294787 2.472359 1.397310 1.421451 6.514884 5.496691 0.000000 7.654443 7.773033 5.698685 3.732288 6.501600 4.936506 6.188837 2.454533 5.307219 7.424613 6.690743 1.409899 2.829270 7.663330 0.000000 6.290573 7.868789 6.201637 3.775451 6.622685 4.539287 5.921599 2.450919 4.425804 6.903350 5.670281 2.821638 1.411183 6.819814 2.442197 0.000000 7.386548 8.432954 6.515110 4.263601 7.157266 5.282400 6.641675 2.841016 5.363661 7.757674 6.688333 2.450909 2.455792 7.801265 1.414728 1.414248 0.000000 6.227694 3.724326 1.743915 1.039755 2.466153 2.021662 2.548611 2.127300 3.339706 3.962055 4.474509 2.678228 3.348101 4.760417 4.050928 4.519735 4.809887 0.000000 2.988385 5.810520 4.983127 2.706933 4.712653 2.184237 3.448396 2.748815 1.090939 3.917565 2.162217 3.930681 2.559577 3.455010 4.710616 3.643745 4.597739 3.714230 0.000000 5.090355 2.333435 3.914480 4.621338 2.600872 3.469627 2.157981 5.956254 3.920154 1.092997 3.420044 7.016045 6.505883 2.173437 8.336636 7.913296 8.737611 4.634657 5.010020 0.000000 7.418672 6.078160 3.927308 2.635159 4.862292 3.907991 4.847029 2.179316 4.723640 6.178382 6.052845 1.095926 3.445040 6.712810 2.179594 3.917536 3.445338 2.509845 4.530695 6.944757 0.000000 4.675816 6.298648 5.104864 2.761874 5.152787 2.965929 4.236274 2.188648 2.722164 5.021069 3.829914 3.449200 1.094306 4.876880 3.922290 2.172620 3.442409 3.672157 2.247760 6.025016 4.353601 0.000000 3.024442 4.771483 5.793067 5.364849 4.618485 3.983519 3.449774 6.364648 3.457322 2.173520 2.194269 7.590723 6.490337 1.091987 8.717085 7.779059 8.805685 5.836047 4.349899 2.526623 7.789387 5.804397 0.000000 8.630699 8.462652 6.298546 4.600645 7.217074 5.849552 7.032875 3.443482 6.285925 8.305281 7.664436 2.169796 3.924583 8.604193 1.095337 3.437640 2.180987 4.761478 5.705025 9.178729 2.502982 5.017439 9.662562 0.000000 6.384363 8.618045 7.092330 4.663772 7.410099 5.248572 6.612457 3.439691 4.929869 7.465260 6.031056 3.917040 2.168481 7.236178 3.437042 1.095507 2.179523 5.460256 4.092726 8.487894 5.012944 2.489363 8.118808 4.346674 0.000000 8.203628 9.519152 7.575826 5.358309 8.245931 6.363053 7.731450 3.935889 6.369263 8.828717 7.659277 3.443432 3.447031 8.820427 2.182758 2.182010 1.094877 5.884125 5.537639 9.818228 4.351001 4.344358 9.802868 2.517312 2.514666 0.000000 C12H9BrN2O2 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 0 284.04459999999983 AuxInfo=1/0/N:17,15,16,12,13,14,10,9,11,8,6,7,1,4,5,2,3/E:(2,3)(4,5)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:26BrO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2s3;s4;s5s6;s4;s6;s7;s1s9;s8;s8;s10s11;s12;s13;s15s16;s4;s9;s10;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3687734 0.2497471 0.1529141 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= 7140 NPrTT= 36684 LenC2= 6517 LenP2D= 21849. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 189 RedAO= T EigKep= 4.76D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 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= 185 185 185 186 186 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -734.638670106509 -734.731298744554 -0.092628638046 -734.761053135469 -0.029754390914 -733.794825732142 0.966227403327 -734.963309825177 -1.168484093035 -734.976505979136 -0.013196153959 -734.996610511310 -0.020104532174 -735.010362692271 -0.013752180961 -735.013022785013 -0.002660092742 -735.013233918380 -0.000211133367 -735.013247349492 -0.000013431112 -735.013247788659 -0.000000439167 -735.013248050217 -0.000000261557 -735.013248063385 -0.000000013168 -735.013248064885 -0.000000001500 -735.013248065081 -0.000000000196 -735.013248065086 -0.000000000006 -735.013248065096 -0.000000000010 -735.013248065 18 7.226868708763e+02 -3.840488954136e+03 1.316291902944e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=164757736. IVT= 128341 IEndB= 128341 NGot= 402653184 MDV= 241324854 LenX= 241324854 LenY= 241288692 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= 17955 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652731 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=164637406. 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= 17955 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 79 vectors produced by pass 0 Test12= 9.47D-15 1.23D-09 XBig12= 1.10D+03 2.24D+01. AX will form 79 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 9.47D-15 1.23D-09 XBig12= 7.17D+02 1.05D+01. 78 vectors produced by pass 2 Test12= 9.47D-15 1.23D-09 XBig12= 2.37D+00 2.83D-01. 78 vectors produced by pass 3 Test12= 9.47D-15 1.23D-09 XBig12= 2.29D-03 4.75D-03. 68 vectors produced by pass 4 Test12= 9.47D-15 1.23D-09 XBig12= 5.46D-07 9.81D-05. 15 vectors produced by pass 5 Test12= 9.47D-15 1.23D-09 XBig12= 4.76D-11 1.53D-06. 2 vectors produced by pass 6 Test12= 9.47D-15 1.23D-09 XBig12= 9.37D-15 1.52D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 398 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.894 25.881 242.999 14.976 -7.702 79.487 539.975 75.174 584.141 52.878 -17.665 138.942 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1485.700S 2018-01-11T06:02:18.000+01:00 -18.80034 -18.79876 -14.21108 -14.05386 -10.00343 -9.99238 -9.98362 -9.97314 -9.94615 -9.94234 -9.93968 -9.92741 -9.92673 -9.92650 -9.92618 -9.92266 -1.10477 -0.94981 -0.90385 -0.82786 -0.79387 -0.78110 -0.73546 -0.72097 -0.69693 -0.68743 -0.63832 -0.60174 -0.58340 -0.56004 -0.55555 -0.51142 -0.49339 -0.48883 -0.46903 -0.46550 -0.45320 -0.43930 -0.42757 -0.42405 -0.41558 -0.40449 -0.39570 -0.38278 -0.36835 -0.35625 -0.35148 -0.33480 -0.32875 -0.31887 -0.29378 -0.27315 -0.26817 -0.26299 -0.25670 -0.24700 -0.24605 -0.24146 -0.20422 -0.13897 -0.07375 -0.06461 -0.05815 -0.05627 -0.03815 0.03163 0.03929 0.04548 0.05128 0.06791 0.07886 0.08379 0.09104 0.11394 0.11721 0.12488 0.13059 0.13524 0.14336 0.14462 0.16230 0.17027 0.18511 0.18940 0.19420 0.20445 0.22085 0.23285 0.23897 0.24565 0.25705 0.26198 0.26894 0.27756 0.29198 0.30712 0.31158 0.32352 0.32547 0.32799 0.33085 0.33915 0.34058 0.34876 0.35767 0.36494 0.36533 0.37382 0.37855 0.38119 0.38524 0.38772 0.39457 0.40166 0.40926 0.41595 0.43097 0.43553 0.44177 0.46570 0.46641 0.47727 0.48659 0.50963 0.51166 0.52554 0.54699 0.55200 0.57217 0.57459 0.58522 0.60311 0.61444 0.61483 0.63025 0.64104 0.64644 0.67752 0.68697 0.69366 0.71139 0.72878 0.73992 0.82119 0.84178 0.86880 0.88526 0.89680 0.90531 0.91889 0.93705 0.94318 0.95287 0.98024 0.98980 1.01304 1.03337 1.04404 1.10757 1.12401 1.16357 1.18791 1.19212 1.23568 1.28583 1.32131 1.37287 1.40942 1.46299 1.50794 1.57787 1.73424 7.60584 22.23781 22.30120 22.50324 22.51572 22.53502 22.55147 22.61206 22.63297 22.65273 22.66006 22.74117 22.75141 31.34698 31.52362 41.45410 41.55085 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 Br O O N N C C C C C C C C C C C C H H H H H H H H H 0.038773 -0.210125 -0.271471 -0.487184 0.025092 0.350577 0.188721 0.426498 -0.257333 -0.331540 -0.246816 -0.419611 -0.371799 -0.205600 -0.194724 -0.217023 -0.246332 0.354378 0.299775 0.291878 0.249767 0.270210 0.261332 0.233549 0.233299 0.235710 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 Br O O N N C C C C C C C C C C C C 0.038773 -0.210125 -0.271471 -0.132806 0.025092 0.350577 0.188721 0.426498 0.042443 -0.039662 -0.246816 -0.169844 -0.101589 0.055732 0.038824 0.016276 -0.010622 0.00000 -3.96432352e-01 -1.58989166e+00 -4.49428820e-02 2.60893771e+02 2.58811305e+01 2.42998805e+02 1.49758513e+01 -7.70197713e+00 7.94873467e+01 -6.9975 -1.6050 -0.0005 -0.0005 -0.0004 3.5126 36.0220 45.4931 69.3427 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.8987 45.4765 69.3392 73.0729 98.3001 155.5802 187.7678 199.7393 246.5726 262.3338 278.1834 345.5398 356.1501 408.1303 437.8900 469.2635 499.4156 522.8793 573.7544 577.2553 613.9090 641.6313 654.1036 668.5060 696.9431 707.2298 756.8024 782.3674 797.7032 810.1326 831.7244 844.7202 876.2759 900.1720 922.5832 974.6814 975.9743 987.0525 994.1450 1025.4760 1052.2179 1076.7673 1090.4563 1137.2014 1174.5100 1185.8851 1188.6440 1210.7559 1248.5497 1297.1694 1317.8574 1325.0731 1373.5548 1385.5064 1432.5788 1449.7050 1465.8045 1485.2674 1508.0053 1575.4166 1596.1241 1600.7129 1616.8426 3131.3255 3136.7770 3149.8141 3159.4250 3172.5777 3174.7276 3188.9887 3194.1297 3224.1830 4.8130 6.7689 5.4327 8.4829 8.2572 7.8915 8.0417 5.1412 14.7280 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