Gaussian 09 GINC-KIMIK2026 CBGUSER 000278263 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 298.0033999999999 0 1 AuxInfo=1/0/N:17,13,15,14,10,12,11,9,16,1,8,5,6,7,4,3,2/E:(13,14)/CRV:2.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:23BrOOOO1O1O1NC3C3C3C3C3C3CC3CHHHHHH/rB:;;;;;;s6s7;s2;s3s9;s8s9;s11;s10;s1s12s13;s2s3;s4s5s12;s4;s13;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22592.inp" -scrdir="/scratch/" chk=000278263.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000278263 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 3 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 4 5 6 7 8 9 9 10 11 12 12 13 13 15 15 17 17 17 14 9 15 10 15 16 17 16 8 8 11 10 11 13 12 14 16 14 18 19 20 21 22 23 1.8999 1.3682 1.4754 1.3818 1.467 1.3715 1.4569 1.2024 1.2165 1.2155 1.4813 1.4418 1.3828 1.3698 1.429 1.3871 1.5063 1.4225 1.0924 1.0992 1.0992 1.0946 1.0956 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 16 6 6 7 2 2 10 3 3 9 8 8 9 11 11 14 10 10 14 1 1 12 2 2 2 3 3 19 4 4 5 4 4 4 21 21 22 2 3 4 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 15 15 17 7 11 11 10 11 11 9 13 13 9 12 12 14 16 16 14 18 18 12 13 13 3 19 20 19 20 20 5 12 12 21 22 23 22 23 23 106.3875 106.3564 116.1638 125.7114 117.5854 116.7028 110.1123 128.7028 121.1843 109.5391 127.9665 122.4944 120.8349 122.4541 116.7108 120.9601 120.354 118.6795 115.8083 122.4616 121.73 119.7418 117.4182 122.8399 107.6047 107.6843 107.6086 108.1582 108.1612 117.2621 124.3961 107.7388 127.7538 110.1838 108.5426 102.3272 111.1323 112.2044 112.0509 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 9 9 9 15 15 10 10 10 17 17 16 16 16 6 6 7 7 2 2 11 11 2 2 10 10 3 3 9 9 8 8 9 9 11 11 16 16 11 11 14 14 10 10 18 18 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 9 9 15 15 15 10 10 15 15 15 16 16 17 17 17 11 11 11 11 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 16 16 16 16 14 14 14 14 10 11 3 19 20 9 13 2 19 20 5 12 21 22 23 9 12 9 12 3 13 3 13 8 12 8 12 14 18 14 18 14 16 14 16 1 13 1 13 4 5 4 5 1 12 1 12 0.0512 -179.6566 -0.0822 116.299 -116.4282 -0.052 -179.9951 0.0822 -115.9879 116.0653 -6.2267 177.3556 50.9507 -70.9499 170.454 171.2015 -8.9845 -8.5766 171.2374 0.0003 179.9471 179.7337 -0.3195 -0.4407 179.735 179.88 0.0557 -179.9107 0.078 0.1529 -179.8584 -179.4651 1.4649 0.356 -178.7139 179.4591 -0.5405 -1.4557 178.5447 -84.2352 99.5036 96.6738 -79.5874 -179.728 0.2716 0.2832 -179.7172 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 138 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 23 23 23 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= 6441 NPrTT= 33513 LenC2= 5888 LenP2D= 20039. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 183 RedAO= T EigKep= 2.56D-04 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00151 0.00797 0.01035 0.01631 0.01669 0.01829 0.01921 0.01992 0.02048 0.02068 0.02175 0.02218 0.04300 0.05554 0.07421 0.09709 0.10180 0.10333 0.10635 0.11375 0.11726 0.15164 0.15671 0.16066 0.16117 0.18005 0.18489 0.21258 0.23595 0.23714 0.24766 0.24995 0.25015 0.25037 0.25057 0.25515 0.28002 0.28255 0.30443 0.31004 0.33500 0.33701 0.33794 0.34068 0.34252 0.34267 0.34331 0.34567 0.36104 0.37787 0.38944 0.40365 0.45983 0.46798 0.47774 0.49026 0.49989 0.50848 0.55737 0.74987 0.96301 1.02852 RFO step: Lambda=-3.65621119D-08. 1 2 0.00119016 0.00000076 0.00000060 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.68829 2.64361 2.82834 2.65924 2.81031 2.62423 2.80724 2.35535 2.44263 2.43468 2.78539 2.67536 2.65234 2.62879 2.70881 2.66580 2.86021 2.68796 2.06207 2.08377 2.08109 2.08336 2.08369 2.07553 1.84558 1.84592 2.01230 2.17149 2.05660 2.05501 1.93179 2.26065 2.09037 1.92820 2.21271 2.14226 2.09158 2.10615 2.08496 2.06905 2.10503 2.10910 2.03745 2.12219 2.12354 2.10645 2.03424 2.14208 1.87155 1.89795 1.89251 1.90789 1.90813 1.98255 2.17987 1.91519 2.18640 1.92355 1.90638 1.82748 1.91634 1.94525 1.94294 0.03211 -3.07929 -0.05270 2.00845 -2.11125 -0.03531 3.10256 0.05373 -2.00094 2.10209 -0.13584 3.06615 1.00285 -1.10389 3.09678 2.72247 -0.38519 -0.40582 2.76971 0.00195 -3.13610 3.11671 -0.02134 0.01701 3.12508 -3.09204 0.01603 -3.12808 0.01635 0.00937 -3.12939 3.10780 -0.04019 0.00001 3.13521 3.09743 -0.01217 -0.03774 3.13584 -1.22659 1.97567 1.90845 -1.17247 -3.10327 0.00757 0.03549 -3.13686 0.00001 0.00000 0.00003 0.00002 -0.00004 -0.00004 0.00003 0.00002 0.00003 -0.00002 0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00003 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00007 0.00000 -0.00007 -0.00010 0.00007 0.00005 0.00008 0.00000 0.00000 0.00003 0.00000 -0.00004 0.00000 -0.00015 0.00014 0.00007 0.00000 0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00004 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00004 -0.00003 0.00004 0.00000 -0.00002 -0.00001 0.00004 -0.00002 0.00005 -0.00003 -0.00001 0.00012 -0.00011 -0.00002 -0.00002 0.00003 -0.00001 -0.00002 -0.00001 0.00008 0.00009 -0.00013 0.00012 0.00011 -0.00025 -0.00003 -0.00009 0.00004 -0.00005 0.00010 0.00004 0.00028 0.00041 -0.00044 -0.00037 -0.00054 -0.00027 -0.00025 0.00044 0.00043 0.00047 -0.00006 0.00009 -0.00152 -0.00138 -0.00139 -0.00033 -0.00049 -0.00043 -0.00059 -0.00001 -0.00003 -0.00012 -0.00014 -0.00034 -0.00018 -0.00020 -0.00005 0.00011 0.00017 0.00014 0.00020 0.00038 0.00047 0.00022 0.00032 -0.00034 -0.00023 -0.00043 -0.00032 -0.00067 -0.00053 -0.00058 -0.00043 0.00016 0.00005 0.00010 -0.00001 0.00004 -0.00001 0.00006 0.00006 -0.00013 -0.00008 0.00009 0.00000 0.00001 -0.00004 0.00006 0.00000 -0.00002 0.00000 -0.00001 0.00004 -0.00006 0.00001 -0.00001 0.00003 -0.00003 -0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00007 -0.00002 -0.00003 0.00005 -0.00001 0.00002 -0.00001 -0.00003 0.00002 0.00001 -0.00001 -0.00003 0.00004 -0.00005 -0.00003 0.00007 -0.00002 0.00005 -0.00003 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00001 0.00008 -0.00008 -0.00004 0.00000 -0.00003 0.00003 0.00001 0.00003 0.00065 0.00057 -0.00106 -0.00103 -0.00103 -0.00069 -0.00051 0.00107 0.00106 0.00104 0.00004 -0.00022 0.00018 0.00016 0.00015 -0.00098 -0.00098 -0.00090 -0.00090 0.00002 -0.00015 0.00009 -0.00008 0.00007 0.00007 -0.00002 -0.00002 -0.00012 -0.00012 0.00007 0.00008 0.00012 0.00020 0.00012 0.00020 -0.00005 -0.00012 -0.00014 -0.00020 0.00084 0.00057 0.00092 0.00066 -0.00004 0.00003 -0.00004 0.00003 0.00008 -0.00004 0.00013 0.00006 -0.00020 -0.00018 0.00016 0.00005 0.00009 -0.00003 0.00006 0.00004 -0.00002 -0.00004 -0.00001 -0.00011 0.00008 0.00007 -0.00001 0.00006 -0.00002 -0.00001 -0.00001 -0.00002 -0.00005 0.00003 0.00003 -0.00001 -0.00003 0.00004 0.00000 0.00004 -0.00005 -0.00006 0.00006 0.00001 -0.00003 -0.00004 0.00008 -0.00007 0.00002 0.00004 -0.00003 0.00017 -0.00014 -0.00004 -0.00003 0.00006 -0.00003 -0.00002 -0.00002 0.00010 0.00009 -0.00011 0.00014 0.00019 -0.00033 -0.00007 -0.00009 0.00001 -0.00002 0.00011 0.00006 0.00094 0.00098 -0.00150 -0.00140 -0.00157 -0.00096 -0.00076 0.00150 0.00149 0.00151 -0.00002 -0.00013 -0.00134 -0.00121 -0.00124 -0.00131 -0.00147 -0.00133 -0.00149 0.00001 -0.00018 -0.00003 -0.00022 -0.00027 -0.00012 -0.00022 -0.00007 -0.00001 0.00006 0.00022 0.00028 0.00050 0.00067 0.00034 0.00051 -0.00039 -0.00035 -0.00057 -0.00053 0.00017 0.00005 0.00035 0.00022 0.00012 0.00008 0.00006 0.00002 3.68837 2.64356 2.82847 2.65930 2.81011 2.62405 2.80739 2.35540 2.44273 2.43465 2.78545 2.67540 2.65232 2.62875 2.70880 2.66568 2.86028 2.68803 2.06206 2.08383 2.08108 2.08335 2.08368 2.07551 1.84554 1.84595 2.01233 2.17147 2.05657 2.05505 1.93179 2.26069 2.09032 1.92814 2.21277 2.14227 2.09155 2.10611 2.08503 2.06898 2.10505 2.10914 2.03742 2.12236 2.12340 2.10642 2.03422 2.14214 1.87153 1.89793 1.89249 1.90799 1.90822 1.98244 2.18001 1.91538 2.18608 1.92348 1.90628 1.82748 1.91632 1.94536 1.94300 0.03305 -3.07830 -0.05420 2.00705 -2.11282 -0.03627 3.10180 0.05524 -1.99945 2.10359 -0.13586 3.06603 1.00150 -1.10511 3.09553 2.72116 -0.38666 -0.40715 2.76821 0.00196 -3.13628 3.11668 -0.02156 0.01673 3.12496 -3.09227 0.01597 -3.12808 0.01640 0.00958 -3.12912 3.10830 -0.03952 0.00035 3.13572 3.09704 -0.01252 -0.03831 3.13531 -1.22643 1.97572 1.90880 -1.17225 -3.10315 0.00765 0.03555 -3.13684 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000012 0.005597 0.001190 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.779362e-08 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 1 2 2 3 3 4 4 5 6 7 8 9 9 10 11 12 12 13 13 15 15 17 17 17 14 9 15 10 15 16 17 16 8 8 11 10 11 13 12 14 16 14 18 19 20 21 22 23 1.9518 1.3989 1.4967 1.4072 1.4872 1.3887 1.4855 1.2464 1.2926 1.2884 1.474 1.4157 1.4036 1.3911 1.4334 1.4107 1.5136 1.4224 1.0912 1.1027 1.1013 1.1025 1.1026 1.0983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 9 10 16 6 6 7 2 2 10 3 3 9 8 8 9 11 11 14 10 10 14 1 1 12 2 2 2 3 3 19 4 4 5 4 4 4 21 21 22 2 3 4 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 15 15 17 7 11 11 10 11 11 9 13 13 9 12 12 14 16 16 14 18 18 12 13 13 3 19 20 19 20 20 5 12 12 21 22 23 22 23 23 105.7441 105.7634 115.296 124.417 117.8347 117.7435 110.6834 129.5256 119.7693 110.478 126.7791 122.7426 119.8387 120.6737 119.4593 118.5476 120.6091 120.8423 116.7374 121.5925 121.6699 120.6908 116.5534 122.732 107.2321 108.7445 108.4328 109.3141 109.3278 113.5919 124.8974 109.7322 125.2716 110.2113 109.2273 104.7067 109.7981 111.4547 111.3221 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 9 9 9 15 15 10 10 10 17 17 16 16 16 6 6 7 7 2 2 11 11 2 2 10 10 3 3 9 9 8 8 9 9 11 11 16 16 11 11 14 14 10 10 18 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 9 9 15 15 15 10 10 15 15 15 16 16 17 17 17 11 11 11 11 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 16 16 16 16 14 14 14 10 11 3 19 20 9 13 2 19 20 5 12 21 22 23 9 12 9 12 3 13 3 13 8 12 8 12 14 18 14 18 14 16 14 16 1 13 1 13 4 5 4 5 1 12 1 1.8398 -176.4302 -3.0195 115.0758 -120.9657 -2.023 177.7636 3.0787 -114.6457 120.4408 -7.7829 175.6775 57.4589 -63.2485 177.4322 155.9859 -22.07 -23.2516 158.6925 0.1115 -179.6853 178.5742 -1.2226 0.9745 179.054 -177.1609 0.9187 -179.2256 0.9366 0.5367 -179.3011 178.064 -2.3027 0.0008 179.6341 177.4698 -0.6972 -2.1626 179.6704 -70.2787 113.1977 109.3462 -67.1775 -177.8042 0.4337 2.0335 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 298.0033999999999 AuxInfo=1/0/N:17,13,15,14,10,12,11,9,16,1,8,5,6,7,4,3,2/E:(13,14)/CRV:2.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:23BrOOOO1O1O1NC3C3C3C3C3C3CC3CHHHHHH/rB:;;;;;;s6s7;s2;s3s9;s8s9;s11;s10;s1s12s13;s2s3;s4s5s12;s4;s13;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;; 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2.123325 7.138946 7.785341 6.328247 4.640073 5.062383 3.049661 3.054597 4.385338 5.410787 4.361104 5.365814 1.101267 6.829608 8.565105 4.819194 1.844101 0.000000 4.645532 7.559691 8.250367 2.133973 2.666867 4.335024 6.106483 5.052686 6.380468 6.860632 5.070705 4.119246 6.257419 4.873390 8.670661 2.701819 1.102467 6.973091 9.358226 9.235308 0.000000 5.616039 6.930706 8.115915 2.121661 2.822992 3.089758 4.975102 4.050409 5.963790 6.782982 4.571142 4.080381 6.521941 5.235606 8.232014 2.728917 1.102642 7.424292 8.840398 8.799372 1.804088 0.000000 5.619717 7.224550 8.231222 2.059497 3.818424 4.137329 5.440192 4.682835 6.242816 6.933857 4.980616 4.432165 6.607639 5.386570 8.434823 3.305862 1.098324 7.428331 9.219377 8.823131 1.818662 1.817372 0.000000 0.4535382 0.3186867 0.1970126 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= 180 180 180 180 180 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 6441 NPrTT= 33513 LenC2= 5882 LenP2D= 19936. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 183 RedAO= T EigKep= 2.87D-04 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 180 180 180 180 180 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -864.501061748923 -864.516524786874 -0.015463037951 -863.338237913343 1.178286873531 -864.616446399584 -1.278208486241 -864.650553660555 -0.034107260971 -864.761271534489 -0.110717873934 -864.827597027519 -0.066325493030 -864.861689936164 -0.034092908645 -864.863400358207 -0.001710422043 -864.863680196811 -0.000279838604 -864.863692591965 -0.000012395154 -864.863699184595 -0.000006592630 -864.863699639805 -0.000000455210 -864.863699756269 -0.000000116464 -864.863699773513 -0.000000017244 -864.863699778880 -0.000000005367 -864.863699787158 -0.000000008277 -864.863699813327 -0.000000026169 -864.863699831460 -0.000000018134 -864.863699834210 -0.000000002750 -864.863699834251 -0.000000000041 -864.863699834255 -0.000000000004 -864.863699834 22 8.535649617083e+02 -4.435331721530e+03 1.510035041249e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=144969785. IVT= 121259 IEndB= 121259 NGot= 939524096 MDV= 797668972 LenX= 797668972 LenY= 797635042 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16836 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.34165968e+00 9.19953747e-01 -7.73074931e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.011895690 0.017310056 0.000372980 0.010022518 -0.015303474 -0.000786060 0.011548296 0.010683370 -0.000887503 0.009138914 0.000053860 -0.013122721 -0.033095928 0.003575775 0.060208131 -0.097467662 -0.015624672 0.022014608 0.068161228 -0.070507745 -0.019232051 0.024092282 0.076208769 -0.002302018 0.003086496 0.019281456 -0.000793526 -0.010675469 -0.023455883 0.000951471 -0.003974396 0.015279274 -0.000318569 -0.008209523 -0.013542675 0.005171452 -0.006005703 0.011318198 0.000179173 0.013065890 0.000996762 0.000327959 0.007313352 -0.001977371 -0.000405677 0.031396345 -0.004520855 -0.045600333 -0.002664503 -0.000574998 -0.007313659 0.000010180 -0.000925757 -0.000138171 0.005848643 -0.002303810 -0.002601504 0.006063685 -0.002280275 0.001736509 -0.004916634 0.001914580 0.002283920 -0.004055616 -0.003863153 0.001695777 -0.006786704 -0.001741431 -0.001440188 0.097467662 0.023451354 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -864.886504741937 -864.886555366942 -0.000050625006 -864.886555579535 -0.000000212593 -864.886555565644 0.000000013891 -864.886555683730 -0.000000118086 -864.886555738153 -0.000000054423 -864.886555741364 -0.000000003211 -864.886555741451 -0.000000000088 -864.886555741521 -0.000000000070 -864.886555741528 -0.000000000006 -864.886555742 10 8.524447222469e+02 -4.401531082115e+03 1.493942535257e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=144969785. IVT= 121259 IEndB= 121259 NGot= 939524096 MDV= 797668972 LenX= 797668972 LenY= 797635042 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16836 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.856329 -18.852519 -18.818284 -18.812768 -18.812252 -18.774120 -14.226206 -10.052692 -10.050328 -10.026613 -10.019757 -10.008810 -10.002283 -9.976122 -9.963947 -9.953595 -1.123878 -1.075221 -1.021544 -0.992511 -0.967334 -0.944984 -0.854091 -0.791919 -0.767824 -0.729535 -0.693710 -0.669452 -0.653881 -0.611048 -0.575096 -0.551235 -0.520429 -0.504152 -0.500494 -0.495886 -0.480139 -0.477715 -0.460829 -0.445212 -0.437994 -0.423161 -0.415743 -0.402260 -0.392958 -0.376833 -0.371917 -0.361568 -0.357767 -0.355227 -0.339814 -0.315298 -0.289430 -0.281153 -0.274290 -0.267722 -0.263202 -0.259978 -0.248861 -0.242479 -0.223519 -0.148893 -0.084970 -0.072967 -0.071086 -0.050394 -0.013113 0.012313 0.026797 0.032068 0.042000 0.049532 0.055125 0.065703 0.071599 0.082101 0.101024 0.125965 0.138578 0.148750 0.150309 0.154089 0.168055 0.175025 0.183068 0.186474 0.200966 0.212261 0.222763 0.229625 0.236494 0.246125 0.249928 0.257489 0.263353 0.267572 0.275233 0.294654 0.304031 0.319729 0.331710 0.334263 0.343220 0.347901 0.358921 0.374784 0.381720 0.385305 0.395136 0.397329 0.414248 0.425441 0.434660 0.448492 0.463455 0.482825 0.492118 0.497875 0.509138 0.534215 0.564194 0.568410 0.583413 0.586815 0.620942 0.631860 0.654654 0.674910 0.703306 0.708232 0.717852 0.728628 0.747038 0.753564 0.766781 0.803250 0.812918 0.822337 0.836151 0.843293 0.858688 0.881794 0.905238 0.933451 0.944348 0.958344 1.004822 1.010699 1.039212 1.046345 1.057073 1.070759 1.089148 1.117256 1.121888 1.144896 1.186460 1.244570 1.299545 1.369048 1.568118 1.670540 1.694645 1.713415 1.721948 1.780767 8.045609 22.212385 22.422552 22.491544 22.502180 22.524965 22.544592 22.626771 22.639915 22.750010 31.328102 41.442135 41.486989 41.499116 41.501915 41.536745 41.551501 29.115775 29.116053 29.115849 29.116394 29.116586 29.116488 22.046817 15.959207 15.955878 15.952894 15.953392 15.953413 15.956700 15.952997 15.953774 15.958362 2.490056 2.312218 2.494008 2.812648 2.826103 2.825819 1.574773 1.211634 1.747125 1.400293 1.825380 1.848170 1.805418 1.816362 2.019555 1.854439 1.521209 2.101261 1.265213 2.033259 1.644143 1.677084 2.005766 2.221859 1.561055 1.699527 1.836963 1.297802 1.560902 1.504735 1.862086 2.030757 1.571540 2.483874 1.309907 2.182020 1.433732 2.140217 1.249094 2.399489 2.044352 1.599483 2.520488 2.329168 1.930792 2.541739 1.973491 1.721987 1.811491 2.251567 2.283222 2.209532 2.431531 1.027668 1.246959 0.748773 1.195143 1.851580 1.321545 2.860524 1.444905 2.030051 1.770785 2.184791 1.768864 2.591385 1.159685 1.743899 2.086059 2.814685 1.036683 1.638157 1.625432 1.854737 1.506229 1.745071 1.719656 1.439000 1.982511 1.442319 1.536316 1.601757 1.716472 1.898698 2.387080 1.993149 2.402706 1.714829 2.108802 1.843882 1.904904 1.892059 1.609517 1.891514 1.957339 1.585295 1.888156 1.427963 1.678966 2.615879 2.413681 2.194456 2.004506 3.276412 3.109451 2.690684 2.131345 2.279401 2.402195 2.531538 2.337786 2.317994 2.231731 2.523953 2.363443 2.415886 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0.03855 0.16720 0.00249 -0.03621 -0.00039 0.03763 -0.10609 -0.00692 0.03329 0.02163 0.00361 -0.01076 -0.00992 -0.01766 -0.02010 0.03021 0.00728 0.02669 0.01894 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 1.21608 0.79358 1.21893 1.07225 1.36366 0.38908 0.28567 0.53682 0.01838 0.01736 0.01857 1.13246 0.85915 0.96169 0.91046 0.94008 1.14167 1.31185 0.15001 0.35018 0.45146 1.13242 0.85924 0.95581 0.90851 1.01701 1.06266 1.32676 0.24765 0.27268 0.46432 1.13243 0.85925 0.95447 0.89102 1.05361 1.22512 1.13150 0.25394 0.42904 0.31748 1.13256 0.85909 0.98001 0.86416 1.21777 1.04008 1.11015 0.34472 0.36059 0.27823 1.13277 0.85879 0.99201 0.93939 0.91304 1.34352 1.02651 0.20573 0.43576 0.33497 1.13279 0.85878 0.99539 0.93188 1.13161 1.12626 1.01995 0.32775 0.31330 0.33263 1.15964 0.83049 0.89255 0.64572 0.95805 0.99005 0.96682 0.11874 0.17163 0.24538 1.17432 0.81388 0.76975 0.32169 0.87876 0.85137 0.84699 -0.01446 0.09912 0.19413 1.17437 0.81391 0.77456 0.31254 0.76331 0.95452 0.84989 -0.02374 -0.04214 0.20116 1.17429 0.81386 0.75422 0.40667 0.90310 0.80427 0.88983 -0.12683 -0.04644 0.21588 1.17427 0.81385 0.75182 0.42159 0.90072 0.89589 0.82173 -0.08920 -0.30724 0.18064 1.17431 0.81407 0.75035 0.54063 0.89257 0.95098 0.79488 0.05770 0.15804 0.20890 1.17446 0.81391 0.73434 0.77036 0.87071 0.83768 0.82714 0.11377 -0.02880 0.27969 1.17463 0.81395 0.78107 0.62747 0.80614 0.64418 1.03944 0.05305 0.04778 0.21518 1.17457 0.81381 0.79711 0.29329 0.89289 0.74971 0.80864 0.07815 0.20107 0.07429 1.17437 0.81432 0.75281 0.67840 0.68147 0.96130 0.98619 0.06026 0.18587 0.20241 0.50533 0.20691 0.51220 0.23329 0.51212 0.22983 0.50921 0.24310 0.50849 0.23498 0.51281 0.25177 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 Br O O O O O O N C C C C C C C C C H H H H H H 0.069613 -0.209014 -0.247063 -0.247844 -0.187360 -0.182490 -0.170324 0.020911 0.064455 0.221598 0.211161 0.435923 -0.342428 -0.393264 -0.202901 0.116477 -0.497406 0.287759 0.254511 0.258047 0.247689 0.256526 0.235423 0.00000 1.40320276e+00 8.46540308e-01 -6.87330423e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5666 2.1517 -1.7470 4.5169 -82.4427 -114.5524 -108.6014 0.5724 8.9672 -1.2050 19.4228 -12.6869 -6.7360 0.5724 8.9672 -1.2050 71.2231 -56.5789 -6.0940 9.5200 -66.3019 -36.8911 29.0490 -44.6081 4.1945 -2.8425 -2627.0658 -2165.0115 -277.6202 41.5095 122.6986 108.7325 -88.4895 30.3637 -84.8572 -904.8835 -577.4322 -417.4612 -19.1641 16.2434 45.9487 0 -864.8865557 6.086E-9 2.497E-5 14.4404019,-9.4323853,-5.0080166,0.4255707,6.6668933,-0.8959247 C01[X(C9H6Br1N1O6)] 1.4032028 0.8465403 -0.6873304 @ -0.000015320 0.000006584 -0.000005805 -0.000017702 -0.000003784 -0.000016955 0.000026299 -0.000043915 -0.000025995 0.000040116 0.000020284 0.000040349 0.000009094 0.000006236 0.000031303 -0.000020146 -0.000001669 0.000018908 -0.000011170 0.000017180 0.000010825 0.000031522 -0.000044155 -0.000034819 0.000009418 -0.000026571 -0.000001434 -0.000042404 0.000018980 0.000009434 0.000023496 0.000067997 0.000015274 -0.000004898 0.000004069 0.000018776 0.000033465 0.000004347 0.000001191 -0.000001268 -0.000036693 -0.000006794 0.000004329 0.000081900 0.000006673 -0.000030317 -0.000028323 -0.000075122 -0.000038918 -0.000025391 -0.000007573 -0.000018777 0.000004730 -0.000005234 0.000007878 -0.000001294 0.000003865 0.000007409 -0.000001299 0.000004547 0.000004315 -0.000008113 0.000006827 0.000001995 -0.000002624 0.000006521 0.000001582 -0.000008475 0.000005237 298.0033999999999 AuxInfo=1/0/N:17,13,15,14,10,12,11,9,16,1,8,5,6,7,4,3,2/E:(13,14)/CRV:2.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:23BrOOOO1O1O1NC3C3C3C3C3C3CC3CHHHHHH/rB:;;;;;;s6s7;s2;s3s9;s8s9;s11;s10;s1s12s13;s2s3;s4s5s12;s4;s13;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000278263 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H6BrNO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.0033999999999 0 1 AuxInfo=1/0/N:17,13,15,14,10,12,11,9,16,1,8,5,6,7,4,3,2/E:(13,14)/CRV:2.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:23BrOOOO1O1O1NC3C3C3C3C3C3CC3CHHHHHH/rB:;;;;;;s6s7;s2;s3s9;s8s9;s11;s10;s1s12s13;s2s3;s4s5s12;s4;s13;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23485.inp" -scrdir="/scratch/" chk=000278263-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 000278263 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 3 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000154 0.000052 0.076284 0.026081 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.060905e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1190.2572498355 183 427 183 61 61 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 23 23 23 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 0 298.0033999999999 AuxInfo=1/0/N:17,13,15,14,10,12,11,9,16,1,8,5,6,7,4,3,2/E:(13,14)/CRV:2.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:23BrOOOO1O1O1NC3C3C3C3C3C3CC3CHHHHHH/rB:;;;;;;s6s7;s2;s3s9;s8s9;s11;s10;s1s12s13;s2s3;s4s5s12;s4;s13;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.126721 0.000000 5.385112 2.402180 0.000000 3.976138 5.490115 6.319084 0.000000 3.394323 5.986096 6.525681 2.337180 0.000000 5.582024 4.265625 5.906214 2.847556 3.147792 0.000000 6.559062 2.751076 4.938578 4.181365 5.077908 2.283250 0.000000 5.458148 3.033891 4.803388 3.163551 3.799528 1.292585 1.288377 0.000000 4.748276 1.398937 2.319164 4.360848 4.747173 3.610611 2.813518 2.490229 0.000000 4.178190 2.315257 1.407210 4.973230 5.142746 4.778321 4.220961 3.787929 1.415742 0.000000 4.264375 2.534999 3.635806 3.082011 3.510973 2.371185 2.366543 1.473963 1.403559 2.438750 0.000000 2.934278 3.795842 4.207387 2.374564 2.454198 2.846711 3.647962 2.526470 2.450242 2.811598 1.433443 0.000000 2.883524 3.637602 2.501900 4.629489 4.558543 5.073208 5.067469 4.338818 2.463713 1.391098 2.865539 2.486601 0.000000 1.951761 4.181375 3.742305 3.397785 3.207386 4.237384 4.795703 3.802589 2.797921 2.395587 2.444888 1.410678 1.422406 0.000000 6.484865 1.496692 1.487152 6.624369 6.992000 5.671066 4.242004 4.467642 2.309408 2.308442 3.693394 4.695293 3.669886 4.651230 0.000000 3.205787 5.090860 5.720092 1.388681 1.246399 2.611520 4.191796 2.956708 3.840803 4.325067 2.560280 1.513556 3.868682 2.543646 6.136565 0.000000 4.946107 6.848779 7.792661 1.485525 2.759840 3.526289 5.170609 4.217868 5.778785 6.439890 4.441872 3.751409 6.046201 4.739287 8.052432 2.428615 0.000000 2.982312 4.485894 2.812292 5.505483 5.323904 6.141950 6.134649 5.429940 3.455427 2.171709 3.956734 3.475893 1.091201 2.200858 4.206602 4.744037 6.877964 0.000000 7.097012 2.125251 2.124214 7.364474 7.468025 6.103820 4.745313 4.984170 3.011764 3.013933 4.319869 5.330952 4.303543 5.291852 1.102683 6.741435 8.757500 4.770641 0.000000 7.159760 2.120190 2.123325 7.138946 7.785341 6.328246 4.640073 5.062383 3.049661 3.054597 4.385337 5.410787 4.361105 5.365814 1.101267 6.829608 8.565105 4.819193 1.844101 0.000000 4.645532 7.559692 8.250368 2.133973 2.666867 4.335025 6.106483 5.052687 6.380468 6.860632 5.070706 4.119246 6.257419 4.873391 8.670661 2.701820 1.102467 6.973092 9.358226 9.235309 0.000000 5.616039 6.930706 8.115916 2.121661 2.822991 3.089759 4.975102 4.050410 5.963790 6.782982 4.571143 4.080381 6.521941 5.235606 8.232014 2.728917 1.102642 7.424292 8.840398 8.799372 1.804089 0.000000 5.619717 7.224550 8.231222 2.059497 3.818423 4.137329 5.440192 4.682835 6.242816 6.933857 4.980616 4.432165 6.607639 5.386570 8.434823 3.305862 1.098324 7.428332 9.219377 8.823131 1.818662 1.817372 0.000000 C9H6BrNO6 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 0 298.0033999999999 AuxInfo=1/0/N:17,13,15,14,10,12,11,9,16,1,8,5,6,7,4,3,2/E:(13,14)/CRV:2.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:23BrOOOO1O1O1NC3C3C3C3C3C3CC3CHHHHHH/rB:;;;;;;s6s7;s2;s3s9;s8s9;s11;s10;s1s12s13;s2s3;s4s5s12;s4;s13;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.4535383 0.3186867 0.1970126 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= 6441 NPrTT= 33513 LenC2= 5882 LenP2D= 19936. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 183 RedAO= T EigKep= 2.87D-04 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 180 180 180 180 180 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -864.503106753576 -864.514417763909 -0.011311010333 -862.323285439732 2.191132324177 -864.467972912003 -2.144687472271 -864.336293743343 0.131679168660 -864.864587541944 -0.528293798600 -864.876646355630 -0.012058813686 -864.885487038829 -0.008840683199 -864.886310595423 -0.000823556594 -864.886544450450 -0.000233855027 -864.886579685531 -0.000035235081 -864.886591544120 -0.000011858589 -864.886602887325 -0.000011343204 -864.886615665733 -0.000012778408 -864.886618502013 -0.000002836280 -864.886618646424 -0.000000144411 -864.886618667730 -0.000000021306 -864.886618673005 -0.000000005275 -864.886618673864 -0.000000000859 -864.886618674018 -0.000000000154 -864.886618674031 -0.000000000014 -864.886618674035 -0.000000000004 -864.886618674 22 8.524443949647e+02 -4.401530284090e+03 1.493942020616e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=144970081. IVT= 121555 IEndB= 121555 NGot= 939524096 MDV= 797668676 LenX= 797668676 LenY= 797634746 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16836 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523679 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=144855743. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16836 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 70 vectors produced by pass 0 Test12= 1.03D-14 1.39D-09 XBig12= 6.37D+02 1.35D+01. AX will form 70 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.03D-14 1.39D-09 XBig12= 7.71D+02 8.71D+00. 69 vectors produced by pass 2 Test12= 1.03D-14 1.39D-09 XBig12= 3.00D+00 3.20D-01. 69 vectors produced by pass 3 Test12= 1.03D-14 1.39D-09 XBig12= 6.43D-03 7.34D-03. 65 vectors produced by pass 4 Test12= 1.03D-14 1.39D-09 XBig12= 1.98D-06 1.25D-04. 21 vectors produced by pass 5 Test12= 1.03D-14 1.39D-09 XBig12= 2.14D-10 1.79D-06. 3 vectors produced by pass 6 Test12= 1.03D-14 1.39D-09 XBig12= 3.35D-14 3.78D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 366 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.403 3.659 163.853 8.260 1.169 74.864 452.661 4.359 327.675 63.739 9.311 150.824 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1392.500S 2018-03-25T16:09:27.000+02:00 -18.85633 -18.85253 -18.81828 -18.81277 -18.81226 -18.77412 -14.22621 -10.05269 -10.05034 -10.02661 -10.01977 -10.00882 -10.00229 -9.97614 -9.96395 -9.95359 -1.12388 -1.07522 -1.02154 -0.99252 -0.96734 -0.94498 -0.85410 -0.79193 -0.76783 -0.72954 -0.69371 -0.66946 -0.65388 -0.61105 -0.57510 -0.55124 -0.52043 -0.50416 -0.50050 -0.49589 -0.48014 -0.47772 -0.46083 -0.44522 -0.43800 -0.42316 -0.41574 -0.40226 -0.39296 -0.37684 -0.37192 -0.36157 -0.35777 -0.35523 -0.33982 -0.31530 -0.28944 -0.28116 -0.27431 -0.26772 -0.26321 -0.25999 -0.24886 -0.24248 -0.22352 -0.14890 -0.08497 -0.07298 -0.07109 -0.05040 -0.01312 0.01230 0.02679 0.03210 0.04203 0.04961 0.05511 0.06570 0.07158 0.08210 0.10102 0.12595 0.13858 0.14875 0.15030 0.15408 0.16802 0.17501 0.18305 0.18646 0.20085 0.21224 0.22275 0.22960 0.23645 0.24612 0.24985 0.25746 0.26333 0.26753 0.27521 0.29467 0.30401 0.31971 0.33170 0.33425 0.34320 0.34788 0.35889 0.37477 0.38168 0.38530 0.39507 0.39735 0.41424 0.42549 0.43468 0.44844 0.46342 0.48281 0.49207 0.49786 0.50909 0.53422 0.56420 0.56839 0.58339 0.58679 0.62094 0.63185 0.65464 0.67491 0.70329 0.70822 0.71782 0.72863 0.74705 0.75356 0.76674 0.80325 0.81290 0.82234 0.83613 0.84327 0.85870 0.88180 0.90526 0.93343 0.94439 0.95837 1.00482 1.01068 1.03918 1.04635 1.05702 1.07077 1.08912 1.11712 1.12189 1.14488 1.18648 1.24455 1.29953 1.36900 1.56806 1.67051 1.69463 1.71340 1.72191 1.78072 8.04550 22.21238 22.42255 22.49153 22.50219 22.52496 22.54458 22.62676 22.63990 22.75000 31.32810 41.44213 41.48699 41.49911 41.50191 41.53674 41.55150 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 Br O O O O O O N C C C C C C C C C H H H H H H 0.069622 -0.208981 -0.247015 -0.247731 -0.187282 -0.182427 -0.170291 0.020919 0.064468 0.221462 0.211145 0.436238 -0.342468 -0.393395 -0.203010 0.116164 -0.497496 0.287778 0.254523 0.258079 0.247698 0.256564 0.235437 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 O O O O N C C C C C C C C C 0.069622 -0.208981 -0.247015 -0.247731 -0.187282 -0.182427 -0.170291 0.020919 0.064468 0.221462 0.211145 0.436238 -0.054690 -0.393395 0.309592 0.116164 0.242203 0.00000 -9.11312392e-01 -1.32507918e+00 -7.56488133e-01 2.08403424e+02 3.65920901e+00 1.63853113e+02 8.26014451e+00 1.16893726e+00 7.48644068e+01 -1.8972 0.0005 0.0006 0.0008 5.1362 7.8572 23.0973 41.1081 53.2950 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.9468 41.0943 53.2774 78.0401 100.5109 109.6046 118.3295 138.4949 139.8060 189.1463 208.4806 227.4107 251.1889 272.2583 295.7340 304.3967 369.3236 385.8009 412.7957 489.1380 520.3301 625.7078 662.3571 668.6212 674.1889 683.7034 718.9783 737.7757 750.1553 781.4344 825.7162 871.0189 875.5306 926.0146 961.6932 984.9474 1061.4935 1090.0673 1114.4408 1119.1431 1129.7134 1152.0822 1200.4229 1210.9591 1252.9484 1349.2302 1363.4967 1370.3779 1400.0426 1422.5480 1454.1271 1457.4576 1462.1179 1482.3667 1595.2933 1605.4565 1641.2453 3008.6731 3033.7844 3114.6877 3122.3881 3156.1428 3198.2422 7.5933 4.5489 3.1851 4.5656 2.1867 5.6627 1.8616 9.0012 15.3087 9.6282 7.0955 8.1445 12.6310 5.9155 5.5378 12.0834 10.1962 10.3996 10.4307 5.3177 7.7457 9.8181 10.9584 10.8437 8.0746 10.9381 8.2342 9.7477 8.3053 10.5516 8.8746 1.6068 5.2203 8.5878 7.7251 8.1796 1.4518 4.7670 1.3030 1.0404 3.3421 1.4450 2.5506 12.2242 8.5093 2.9691 4.0446 2.1960 5.3675 1.2833 1.0705 3.6910 1.0544 1.2373 11.0040 9.3456 10.8826 1.0290 1.0543 1.1052 1.1188 1.1052 1.0941 0.0024 0.0045 0.0053 0.0164 0.0130 0.0401 0.0154 0.1017 0.1763 0.2030 0.1817 0.2482 0.4696 0.2583 0.2854 0.6597 0.8194 0.9120 1.0472 0.7496 1.2356 2.2647 2.8326 2.8562 2.1624 3.0125 2.5079 3.1261 2.7537 3.7962 3.5650 0.7182 2.3577 4.3388 4.2095 4.6753 0.9638 3.3374 0.9535 0.7677 2.5131 1.1300 2.1656 10.5616 7.8706 3.1846 4.4303 2.4298 6.1987 1.5301 1.3336 4.6194 1.3281 1.6019 16.5000 14.1924 17.2715 5.4882 5.7171 6.3169 6.4263 6.4862 6.5940 1.3365 8.2659 7.5868 1.6355 0.6528 1.1013 0.4163 0.7010 2.7103 2.9095 3.0521 0.4784 0.2301 6.3822 9.3736 7.5675 1.6086 1.4277 3.7452 9.8937 8.1406 19.1723 45.5167 5.2958 3.0180 0.6298 8.6879 9.5554 7.3399 7.5448 31.8817 30.4079 10.2207 4.7019 20.7145 211.0419 4.1051 124.4785 1.2228 0.2598 42.9387 23.6943 83.5090 294.1113 334.3497 54.6716 9.9650 68.3711 94.5734 24.4360 11.3417 202.1965 9.3045 21.4580 0.1364 16.6702 180.9439 29.4766 82.4782 15.6223 16.7855 12.8160 1.9308 35 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.01 -0.07 0.04 0.04 0.03 -0.02 0.00 0.03 0.02 -0.19 0.18 0.01 0.17 -0.11 -0.17 -0.07 -0.06 0.26 0.16 0.04 -0.24 0.05 -0.01 0.00 0.03 0.01 -0.02 0.01 0.01 0.01 0.04 -0.01 -0.02 0.03 -0.02 0.00 0.00 -0.01 0.04 0.01 -0.03 0.03 0.02 0.05 -0.03 0.02 -0.01 -0.06 -0.26 0.25 -0.01 -0.01 -0.01 0.06 -0.02 0.07 -0.05 0.05 0.04 -0.05 -0.19 0.30 -0.16 -0.23 0.16 0.10 -0.39 0.36 0.04 0.00 0.00 0.06 0.00 0.00 0.01 0.01 0.00 -0.04 -0.06 -0.03 -0.09 0.07 0.03 -0.10 0.06 -0.02 0.04 -0.05 0.01 0.27 0.00 0.00 0.12 0.00 0.01 -0.01 0.01 0.01 -0.04 0.00 0.00 0.04 0.00 0.00 0.02 0.00 0.01 -0.01 0.00 0.00 0.02 0.00 0.01 -0.28 0.01 0.01 -0.05 -0.06 -0.03 -0.19 0.00 0.01 0.00 -0.27 -0.03 -0.46 0.27 0.07 -0.46 -0.05 -0.02 -0.24 -0.01 -0.01 -0.20 -0.13 -0.06 -0.21 0.00 -0.01 0.05 0.00 0.01 -0.10 0.01 0.02 -0.21 -0.03 0.00 -0.03 0.03 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