Gaussian 09 GINC-KIMIK2033 CBGUSER 000238951 EM64L-G09RevD.01 10-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 298.04799999999983 0 1 AuxInfo=1/0/N:18,16,17,10,11,14,15,9,6,7,12,13,8,1,5,3,4,2/E:(2,3)(4,5)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:28BrOO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3s4;s2;s6;s2;s8;s7;s7;s5s9;s1s8;s12;s13s14;s10;s11;s16s17;s6;s6;s9;s10;s11;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19529.inp" -scrdir="/scratch/" chk=000238951.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 000238951 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 3 4 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 16 16 17 17 18 13 6 8 5 5 12 7 19 20 10 11 9 13 12 21 16 22 17 23 14 15 15 24 25 18 26 18 27 28 1.8964 1.4683 1.3636 1.2189 1.2199 1.491 1.5042 1.1064 1.1055 1.4006 1.4035 1.4003 1.4205 1.4008 1.0925 1.3981 1.0935 1.3968 1.0881 1.395 1.3906 1.4033 1.0947 1.0947 1.3979 1.0892 1.3995 1.0891 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 6 3 3 4 2 2 2 7 7 19 6 6 10 2 2 9 8 8 12 7 7 16 7 7 17 5 5 9 1 1 8 12 12 15 13 13 14 10 10 18 11 11 18 16 16 17 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 4 12 12 7 19 20 19 20 20 10 11 11 9 13 13 12 21 21 16 22 22 17 23 23 9 14 14 8 15 15 15 24 24 14 25 25 18 26 26 18 27 27 17 28 28 118.1595 125.0258 117.4868 117.4874 104.8119 108.318 108.2262 111.6994 112.3801 111.0762 121.2419 118.5478 120.2067 125.5783 114.1269 120.2946 118.1684 122.2377 119.5939 119.7509 119.7891 120.4582 119.6711 120.5372 119.7918 118.411 119.2545 122.3345 120.0886 119.8601 120.0513 118.9184 120.4791 120.6025 120.2326 120.4112 119.3562 120.1953 119.7527 120.052 120.2311 119.8203 119.9486 119.9443 120.074 119.9817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 8 8 8 6 6 3 3 4 4 2 2 19 19 20 20 6 6 11 11 6 6 10 10 2 2 13 13 2 2 9 9 8 8 21 21 7 7 22 22 7 7 23 23 5 5 9 9 1 1 8 8 12 12 24 24 10 10 26 26 11 11 27 27 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 7 7 7 7 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 14 14 14 14 16 16 16 16 17 17 17 17 6 6 6 8 8 12 12 12 12 7 7 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 13 13 13 13 12 12 12 12 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 7 19 20 9 13 9 14 9 14 10 11 10 11 10 11 16 22 16 22 17 23 17 23 12 21 12 21 1 15 1 15 5 14 5 14 18 26 18 26 18 27 18 27 15 24 15 24 14 25 14 25 13 25 13 25 17 28 17 28 16 28 16 28 179.1903 59.8231 -60.6963 1.7209 -178.4245 179.9673 -0.0168 -0.0411 179.9748 -14.7088 165.9816 102.3635 -76.9461 -132.0157 48.6747 -179.3201 1.1628 -0.0219 -179.539 179.1101 -0.8713 -0.2069 179.8118 179.7537 -0.1596 -0.0926 179.9941 0.3185 -179.7092 -179.8184 0.1538 -179.9879 -0.0043 -0.0723 179.9113 0.2199 -179.8173 179.7337 -0.3036 0.239 -179.8637 -179.7795 0.1177 -179.9753 0.0172 0.0413 -179.9663 179.8562 -0.1065 -0.1161 179.9212 0.0201 179.9832 -179.9723 -0.0093 -0.1883 179.8683 179.849 -0.0944 -0.0425 179.9009 -179.9396 0.0038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 148 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8128 NPrTT= 41721 LenC2= 7084 LenP2D= 23336. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 201 RedAO= T EigKep= 4.81D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00019 0.00481 0.00496 0.01600 0.01639 0.01784 0.01885 0.01968 0.02022 0.02060 0.02084 0.02091 0.02097 0.02105 0.02110 0.02114 0.02115 0.02122 0.02131 0.02144 0.02300 0.02397 0.06527 0.07292 0.09690 0.11504 0.14332 0.15190 0.15573 0.15835 0.15995 0.15999 0.16002 0.16018 0.16045 0.16819 0.19409 0.21330 0.21862 0.22017 0.22623 0.23314 0.23494 0.24242 0.24770 0.25014 0.25104 0.25420 0.26189 0.27159 0.28187 0.32970 0.33063 0.34131 0.34282 0.34350 0.34578 0.34900 0.34909 0.34996 0.35157 0.35284 0.37409 0.40680 0.41677 0.41796 0.42503 0.44118 0.45169 0.45505 0.45621 0.45780 0.46222 0.46405 0.49637 0.52151 0.61111 0.95448 RFO step: Lambda=-1.12268004D-09. 1 2 3 0.00163779 0.00000122 0.00000000 0.00000072 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 3.67064 2.79871 2.61858 2.43941 2.44319 2.80264 2.86327 2.09921 2.09417 2.67617 2.67709 2.67226 2.69809 2.66517 2.06348 2.66945 2.06795 2.66975 2.07386 2.66160 2.66098 2.66499 2.06335 2.06629 2.67248 2.07046 2.67179 2.07024 2.07035 2.05840 2.16482 2.05970 2.05866 1.89203 1.88854 1.91187 1.93906 1.93675 1.89492 2.11804 2.07947 2.08496 2.17018 2.04189 2.07110 2.07767 2.13791 2.06759 2.09578 2.08307 2.10412 2.10110 2.09460 2.08748 2.06065 2.07950 2.14304 2.08270 2.08640 2.11408 2.05898 2.09715 2.12706 2.10149 2.08386 2.09783 2.10089 2.08837 2.09393 2.09537 2.09105 2.09672 2.08818 2.09815 2.09683 3.08376 0.97913 -1.08378 0.05556 -3.09218 3.14108 0.00081 -0.00033 -3.14059 -0.52623 2.65610 1.54674 -1.55412 -2.62646 0.55587 -3.09631 0.06729 0.00442 -3.11516 3.08858 -0.05488 -0.01306 3.12667 3.13547 -0.00204 0.00011 -3.13739 0.00869 -3.13433 -3.13868 0.00148 -3.14135 -0.00113 -0.00368 3.13653 0.00662 -3.13404 3.12593 -0.01473 0.01067 -3.14073 -3.12906 0.00272 3.14075 -0.00090 0.00055 -3.14110 3.13806 -0.00200 -0.00209 3.14103 0.00106 3.14111 -3.14047 -0.00042 -0.00904 3.13957 3.13161 -0.00296 0.00041 3.13499 -3.13134 0.00324 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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-0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00003 -0.00007 0.00003 0.00004 0.00002 0.00002 -0.00008 0.00009 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00002 -0.00002 -0.00008 -0.00007 -0.00001 -0.00001 -0.00001 -0.00001 -0.00249 -0.00233 -0.00257 -0.00242 -0.00251 -0.00236 0.00016 0.00025 0.00001 0.00010 -0.00019 -0.00020 -0.00004 -0.00005 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00003 -0.00006 -0.00006 0.00003 0.00001 0.00004 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 -0.00004 -0.00001 0.00001 -0.00002 0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00004 0.00005 -0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 0.00002 0.00001 0.00003 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00008 0.00001 0.00000 0.00001 0.00000 -0.00005 0.00000 -0.00002 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00005 -0.00001 0.00000 0.00001 -0.00003 -0.00008 0.00002 0.00003 0.00004 0.00002 -0.00007 0.00008 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00004 -0.00011 -0.00010 0.00000 -0.00001 -0.00001 -0.00001 -0.00245 -0.00232 -0.00255 -0.00241 -0.00248 -0.00234 0.00015 0.00024 0.00001 0.00010 -0.00018 -0.00020 -0.00005 -0.00006 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00003 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00004 -0.00006 -0.00005 0.00004 0.00000 0.00006 0.00002 0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00004 -0.00001 -0.00004 -0.00002 0.00000 -0.00002 0.00004 0.00001 3.67062 2.79880 2.61859 2.43941 2.44320 2.80264 2.86322 2.09921 2.09416 2.67619 2.67708 2.67225 2.69811 2.66517 2.06349 2.66942 2.06796 2.66977 2.07386 2.66160 2.66098 2.66499 2.06335 2.06630 2.67249 2.07046 2.67177 2.07023 2.07035 2.05835 2.16482 2.05970 2.05866 1.89199 1.88846 1.91189 1.93909 1.93679 1.89493 2.11797 2.07955 2.08495 2.17017 2.04189 2.07111 2.07768 2.13790 2.06760 2.09580 2.08309 2.10409 2.10110 2.09460 2.08749 2.06065 2.07950 2.14303 2.08270 2.08641 2.11406 2.05898 2.09716 2.12704 2.10150 2.08387 2.09782 2.10088 2.08838 2.09392 2.09537 2.09106 2.09672 2.08819 2.09814 2.09684 3.08376 0.97915 -1.08374 0.05544 -3.09227 3.14107 0.00080 -0.00034 -3.14061 -0.52868 2.65378 1.54419 -1.55653 -2.62894 0.55352 -3.09617 0.06753 0.00443 -3.11507 3.08840 -0.05508 -0.01310 3.12660 3.13547 -0.00203 0.00010 -3.13740 0.00871 -3.13433 -3.13865 0.00150 -3.14136 -0.00114 -0.00369 3.13653 0.00665 -3.13401 3.12587 -0.01478 0.01071 -3.14073 -3.12900 0.00274 3.14077 -0.00088 0.00056 -3.14109 3.13804 -0.00203 -0.00210 3.14102 0.00106 3.14111 -3.14048 -0.00042 -0.00908 3.13955 3.13157 -0.00298 0.00041 3.13497 -3.13130 0.00326 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.006396 0.001638 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.861645e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 3 4 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 16 16 17 17 18 13 6 8 5 5 12 7 19 20 10 11 9 13 12 21 16 22 17 23 14 15 15 24 25 18 26 18 27 28 1.9424 1.481 1.3857 1.2909 1.2929 1.4831 1.5152 1.1109 1.1082 1.4162 1.4167 1.4141 1.4278 1.4103 1.0919 1.4126 1.0943 1.4128 1.0974 1.4085 1.4081 1.4103 1.0919 1.0934 1.4142 1.0956 1.4139 1.0955 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A40 A41 A42 A43 A44 A45 A46 6 3 3 4 2 2 2 7 7 19 6 6 10 2 2 9 8 8 12 7 7 16 7 7 17 5 5 9 1 1 8 12 12 15 13 13 14 10 10 18 11 11 18 16 16 17 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 4 12 12 7 19 20 19 20 20 10 11 11 9 13 13 12 21 21 16 22 22 17 23 23 9 14 14 8 15 15 15 24 24 14 25 25 18 26 26 18 27 27 17 28 28 117.9378 124.0353 118.0124 117.9523 108.4051 108.2055 109.542 111.0998 110.9676 108.5709 121.3548 119.145 119.4595 124.3419 116.9917 118.6654 119.0419 122.4935 118.4642 120.0794 119.3511 120.5574 120.3839 120.0119 119.6041 118.0665 119.1465 122.7869 119.3302 119.5418 121.128 117.9711 120.1576 121.8713 120.4066 119.3966 120.1967 120.372 119.6547 119.9733 120.0559 119.8085 120.1332 119.644 120.2152 120.1395 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 8 8 8 6 6 3 3 4 4 2 2 19 19 20 20 6 6 11 11 6 6 10 10 2 2 13 13 2 2 9 9 8 8 21 21 7 7 22 22 7 7 23 23 5 5 9 9 1 1 8 8 12 12 24 24 10 10 26 26 11 11 27 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 7 7 7 7 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 14 14 14 14 16 16 16 16 17 17 17 6 6 6 8 8 12 12 12 12 7 7 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 13 13 13 13 12 12 12 12 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 7 19 20 9 13 9 14 9 14 10 11 10 11 10 11 16 22 16 22 17 23 17 23 12 21 12 21 1 15 1 15 5 14 5 14 18 26 18 26 18 27 18 27 15 24 15 24 14 25 14 25 13 25 13 25 17 28 17 28 16 28 16 176.6862 56.1 -62.096 3.1832 -177.1686 179.9704 0.0463 -0.0187 -179.9428 -30.1508 152.1832 88.6215 -89.0445 -150.4852 31.8488 -177.4057 3.8554 0.2531 -178.4858 176.9628 -3.1443 -0.7481 179.1448 179.6489 -0.1167 0.0062 -179.7594 0.4981 -179.5841 -179.833 0.0849 -179.9862 -0.065 -0.2111 179.7101 0.3792 -179.5674 179.1027 -0.8439 0.6114 -179.9506 -179.2819 0.1561 179.952 -0.0515 0.0316 -179.9719 179.7977 -0.1145 -0.1199 179.9678 0.0608 179.9723 -179.9357 -0.0241 -0.5182 179.8839 179.4283 -0.1697 0.0237 179.6219 -179.4125 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.04799999999983 AuxInfo=1/0/N:18,16,17,10,11,14,15,9,6,7,12,13,8,1,5,3,4,2/E:(2,3)(4,5)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:28BrOO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3s4;s2;s6;s2;s8;s7;s7;s5s9;s1s8;s12;s13s14;s10;s11;s16s17;s6;s6;s9;s10;s11;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.955322 0.000000 6.813798 5.986710 0.000000 6.815823 5.075177 2.163442 0.000000 6.165612 4.940770 1.218886 1.219854 0.000000 4.402648 1.468290 6.377363 4.987829 5.206952 0.000000 4.821714 2.355349 7.872229 6.475071 6.708689 1.504182 0.000000 2.883615 1.363607 4.722506 4.123367 3.763192 2.430032 3.645259 0.000000 4.194547 2.458111 3.570802 2.724661 2.484534 2.875710 4.339244 1.400333 0.000000 4.242661 2.636635 8.572181 7.429678 7.478183 2.531742 1.400628 3.984961 5.009546 0.000000 6.200939 3.665338 8.737283 7.103328 7.534560 2.500038 1.403510 4.870103 5.335308 2.430980 0.000000 4.674617 3.693925 2.320849 2.321651 1.490997 4.273817 5.724080 2.403181 1.400828 6.306689 6.734699 0.000000 1.896449 2.336792 4.950524 4.952610 4.269166 3.696743 4.674065 1.420453 2.446511 4.644550 5.999214 2.778170 0.000000 4.172939 4.166675 2.738671 3.573643 2.490401 5.105937 6.435164 2.808573 2.449256 6.755916 7.593753 1.395025 2.422455 0.000000 2.855925 3.625583 4.140579 4.730820 3.774843 4.861988 5.980679 2.435115 2.823230 6.027299 7.264962 2.410141 1.390596 1.403335 0.000000 5.284888 4.026576 9.966640 8.773460 8.864231 3.809447 2.420685 5.373423 6.400728 1.398056 2.800521 7.703719 5.951055 8.130350 7.340002 0.000000 6.950052 4.760689 10.107204 8.498427 8.910355 3.787187 2.421083 6.055710 6.656653 2.799627 1.396767 8.055440 7.054888 8.835408 8.381794 2.421932 0.000000 6.563183 4.906726 10.662599 9.247169 9.504235 4.300030 2.796181 6.267146 7.112711 2.423753 2.424441 8.480512 7.036819 9.073150 8.416718 1.397906 1.399486 0.000000 4.910821 2.097869 6.118012 4.619262 4.939858 1.106373 2.171922 2.707089 2.828205 3.160044 2.946372 4.166285 4.014323 5.114190 5.041598 4.380238 4.226774 4.810010 0.000000 4.939443 2.096071 6.109589 4.595108 4.926907 1.105544 2.179705 2.711453 2.816953 3.338954 2.763862 4.162164 4.032387 5.121740 5.058105 4.516577 4.110835 4.826386 1.823731 0.000000 5.071440 2.782623 3.883554 2.397005 2.674296 2.603967 4.103165 2.187828 1.092484 5.037371 4.863144 2.160416 3.451512 3.427613 3.915311 6.379429 6.241880 6.892613 2.384298 2.351028 0.000000 3.224463 2.244668 8.150804 7.260449 7.135813 2.744887 2.163143 3.459563 4.667364 1.093465 3.419987 5.843390 3.843072 6.096013 5.222597 2.167966 3.893066 3.417186 3.337239 3.620409 4.925504 0.000000 6.843432 4.078091 8.470341 6.668627 7.254156 2.702695 2.169258 5.099730 5.282725 3.419572 1.088096 6.651128 6.365296 7.662537 7.528216 3.888600 2.155261 3.408453 2.978802 2.634507 4.617266 4.321362 0.000000 5.030986 5.261134 2.436612 3.911284 2.702652 6.178465 7.525259 3.903205 3.436822 7.844517 8.667634 2.166481 3.416906 1.094694 2.175274 9.215123 9.921751 10.167580 6.141787 6.149530 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6.212456 4.324905 7.458999 8.665409 0.000000 2.994739 4.563930 4.857568 5.774147 4.665336 5.883713 6.984735 3.453702 3.927573 7.024063 8.256115 3.414730 2.165632 2.176142 1.093435 8.314671 9.380957 9.410182 6.053897 6.144428 5.018472 6.208272 8.493821 2.536806 0.000000 5.854680 4.839404 10.811934 9.575561 9.652353 4.727993 3.441124 6.148999 7.213656 2.174264 3.916528 8.496758 6.663727 8.893152 8.048325 1.095639 3.438535 2.179138 5.173373 5.549585 7.229570 2.511110 5.013883 9.962618 8.585430 0.000000 8.248362 5.815094 10.870533 8.995384 9.584564 4.703183 3.445312 7.072384 7.506455 3.923295 2.175973 8.905637 8.195995 9.827924 9.493316 3.439562 1.095523 2.180431 5.143310 4.772881 6.952235 5.017427 2.499505 10.887902 10.354513 4.346729 0.000000 7.833518 6.113418 11.882313 10.276576 10.630237 5.447056 3.933039 7.491936 8.293143 3.445380 3.441965 9.685099 8.319302 10.349182 9.713106 2.181688 2.180550 1.095584 5.909564 5.936695 8.008600 4.352967 4.344781 11.440034 10.402068 2.512946 2.513918 0.000000 0.4055503 0.1832246 0.1275522 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= 195 195 195 195 195 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8128 NPrTT= 41721 LenC2= 7042 LenP2D= 23130. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 201 RedAO= T EigKep= 5.02D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 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= 194 194 194 194 194 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -793.715910010307 -793.741582461905 -0.025672451597 -794.040832521710 -0.299250059805 -794.007915956257 0.032916565453 -794.042859360181 -0.034943403924 -794.074289949614 -0.031430589433 -794.078956598636 -0.004666649022 -794.079332694746 -0.000376096111 -794.079371733300 -0.000039038553 -794.079372612197 -0.000000878897 -794.079372971514 -0.000000359317 -794.079372990582 -0.000000019068 -794.079372992306 -0.000000001724 -794.079372992469 -0.000000000163 -794.079372992493 -0.000000000024 -794.079372992513 -0.000000000020 -794.079372993 16 7.825184285239e+02 -4.163994479729e+03 1.429160193446e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=210338775. IVT= 142221 IEndB= 142221 NGot= 939524096 MDV= 733306425 LenX= 733306425 LenY= 733265583 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= 20301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.21863904e+00 -4.45004717e-01 -8.55040598e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.011236227 -0.013021480 -0.001286094 -0.005614286 0.005220599 0.000140708 0.093580990 -0.024195642 -0.001078276 -0.038101299 0.088935884 0.007157690 -0.048497329 -0.056595678 -0.005321042 0.000306390 -0.009384203 -0.000459449 0.005821761 0.008443088 0.002248715 -0.000136249 -0.009409984 -0.000996475 -0.001393387 0.007757484 0.000621311 0.005477924 -0.009738266 -0.003963436 0.001251354 0.002768963 0.000698055 -0.001796084 -0.000903150 -0.000079433 0.007060719 0.006755895 0.000761808 0.012960953 -0.004419233 -0.000200515 0.009912646 -0.007718311 -0.000508194 -0.003827597 -0.007513565 -0.002649232 -0.006805347 0.008608767 0.002405117 -0.010896382 -0.001062843 -0.000311261 0.001305017 0.003818010 0.000475275 -0.000783430 0.004611717 -0.000312602 0.000861848 -0.000079115 -0.000092390 -0.000291135 0.000928067 0.000738068 0.002776777 0.005188623 0.001888923 -0.001312316 0.001625586 0.000099422 -0.001241145 0.000301635 -0.000003442 -0.001708713 -0.003800097 -0.001202009 -0.002814716 0.003339998 0.001228528 -0.004860736 -0.000462750 0.000000232 0.093580990 0.017632267 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -794.096948032790 -794.097006183273 -0.000058150483 -794.097006239239 -0.000000055966 -794.097006374160 -0.000000134921 -794.097006439974 -0.000000065814 -794.097006444047 -0.000000004073 -794.097006445747 -0.000000001701 -794.097006445845 -0.000000000098 -794.097006445871 -0.000000000025 -794.097006446 9 7.815218974749e+02 -4.127077367108e+03 1.411370889026e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=210338775. IVT= 142221 IEndB= 142221 NGot= 939524096 MDV= 733306425 LenX= 733306425 LenY= 733265583 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= 20301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.825820 -18.807234 -18.807075 -14.218133 -10.011759 -9.992607 -9.988879 -9.983495 -9.951666 -9.950327 -9.947402 -9.932209 -9.919690 -9.917807 -9.916301 -9.915952 -9.914133 -1.116213 -1.006828 -0.960960 -0.836215 -0.792506 -0.786973 -0.737724 -0.729215 -0.706836 -0.685132 -0.656944 -0.636648 -0.589449 -0.564335 -0.547258 -0.540030 -0.512384 -0.486906 -0.475765 -0.475307 -0.466059 -0.455682 -0.449832 -0.439458 -0.429416 -0.417679 -0.404227 -0.387971 -0.384374 -0.382243 -0.372923 -0.360965 -0.334117 -0.326178 -0.318325 -0.313812 -0.307434 -0.303778 -0.275483 -0.269828 -0.263585 -0.254846 -0.245255 -0.236974 -0.233830 -0.228353 -0.145970 -0.071149 -0.065042 -0.057302 -0.050520 -0.048598 0.024515 0.037135 0.042284 0.044969 0.050678 0.069586 0.079282 0.086020 0.091355 0.109876 0.122680 0.125564 0.131433 0.138094 0.140694 0.146378 0.154000 0.168738 0.172092 0.179322 0.193524 0.201378 0.210481 0.215561 0.233663 0.240721 0.247250 0.252825 0.255597 0.264979 0.279257 0.286210 0.287101 0.307775 0.312675 0.319675 0.325842 0.327215 0.331116 0.336798 0.345068 0.349004 0.355000 0.362664 0.362823 0.366838 0.371079 0.377829 0.380189 0.391735 0.396432 0.401462 0.410679 0.418042 0.423445 0.430938 0.436874 0.443638 0.458649 0.473176 0.479637 0.485981 0.490531 0.495754 0.522858 0.530343 0.532484 0.559843 0.575113 0.591449 0.602902 0.606317 0.618061 0.629893 0.651415 0.665540 0.666951 0.684155 0.697252 0.708520 0.725777 0.741860 0.801764 0.813193 0.838467 0.850833 0.866219 0.883769 0.899043 0.909890 0.927072 0.951334 0.958042 0.975485 0.995034 1.018880 1.044040 1.049633 1.069618 1.110447 1.124440 1.157923 1.169053 1.178152 1.243648 1.284924 1.306625 1.327340 1.359195 1.408595 1.472188 1.537249 1.729811 1.797500 7.749285 22.227016 22.321236 22.499682 22.507607 22.540024 22.545194 22.587626 22.620576 22.642289 22.664584 22.670974 22.744918 22.766987 31.334639 41.441422 41.530847 41.556341 29.115515 29.116756 29.116916 22.046884 15.956010 15.956240 15.954065 15.957712 15.954715 15.953046 15.954195 15.954726 15.954954 15.955987 15.955963 15.956042 15.954573 2.495923 2.524072 2.817902 1.527843 1.470819 1.191338 1.495201 1.598845 1.716529 1.611397 1.759630 1.826618 1.558607 1.493239 1.789130 1.561626 1.992559 1.538888 1.691534 1.401391 1.479274 1.603914 1.175419 2.286584 1.247324 1.382218 1.425344 1.402690 1.123703 1.166622 1.289706 1.451166 1.125503 1.869202 1.401090 1.511056 1.487668 1.034099 2.430138 0.938792 2.287947 1.205446 2.580409 1.152880 1.239458 1.585908 2.422038 1.570821 1.479681 1.817604 1.518362 1.397941 1.620715 0.784799 0.771011 0.566875 2.360729 1.890929 1.469578 1.476175 1.308520 1.874950 1.278544 1.161218 1.654295 1.228130 2.422032 1.344248 1.784480 1.496560 1.659171 1.725670 1.912341 1.957788 1.200027 1.296733 1.223594 1.977900 1.397830 1.444881 1.259349 1.485635 1.295963 1.567949 1.272507 1.861549 1.360804 1.667383 1.416026 1.383332 1.385492 1.817977 2.048422 1.715985 2.147853 1.772972 1.486657 2.354624 1.478835 1.566293 1.441464 1.847573 1.744164 1.598730 2.072791 1.966991 2.047480 2.233788 1.749415 1.305264 1.331907 1.926138 2.031418 1.839199 1.735320 2.040384 2.071569 2.446180 2.259588 2.328249 3.111227 2.404538 2.078132 2.305559 3.082080 2.155939 1.920338 2.557075 2.599543 2.187282 2.264994 2.898773 2.320593 2.144334 2.549064 2.284169 2.544744 2.615582 2.575919 2.888020 2.891202 2.922961 2.868983 2.973981 2.967758 2.878260 2.886855 2.895226 3.006803 2.958753 2.679670 2.873155 2.796269 2.649418 2.785876 2.773116 2.706156 2.720930 2.694724 2.925187 3.958486 2.964603 2.894730 4.857036 5.359379 5.400799 3.467407 57.403860 57.407595 57.404175 57.409468 57.405531 57.406074 57.398932 57.387092 57.389043 57.395131 57.395646 57.383711 57.381180 80.066767 105.851722 105.841203 105.838830 7.815218974749D+02 PT4488.100S 2018-01-10T23:35:38.000+01:00 Mulliken charges: 1 1 2 3 4 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1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.21512 0.79054 1.22242 1.07792 1.34998 0.38875 0.28552 0.53950 0.02045 0.01757 0.01954 1.13233 0.85931 0.94602 0.91153 1.02294 1.10537 1.30150 0.23559 0.29019 0.46274 1.13277 0.85882 0.99192 0.93036 0.88722 1.35876 1.03868 0.19042 0.44307 0.36953 1.13276 0.85883 0.99098 0.93070 1.28145 0.96263 1.04213 0.40482 0.23304 0.37343 1.15967 0.83047 0.89511 0.64486 0.96521 0.98090 0.96172 0.09623 0.13042 0.31334 1.17439 0.81406 0.74404 0.69168 0.89472 0.72775 0.97553 0.10262 0.08605 0.20378 1.17437 0.81395 0.75434 0.41284 0.88071 0.89967 0.81169 -0.15516 -0.12967 0.11751 1.17440 0.81398 0.77411 0.26740 0.78684 0.94025 0.82080 -0.02610 -0.30946 0.18025 1.17427 0.81406 0.74695 0.56975 0.90397 0.95248 0.79365 0.06650 0.19411 0.25551 1.17438 0.81400 0.75209 0.57087 0.92750 0.89817 0.78649 0.05759 0.16582 0.22250 1.17438 0.81407 0.75066 0.55331 0.92086 0.89097 0.80207 0.08883 0.18596 0.23504 1.17439 0.81390 0.76577 0.38269 0.88462 0.84430 0.84428 -0.17930 -0.15314 0.22192 1.17448 0.81393 0.73924 0.76916 0.89158 0.81976 0.82425 0.13704 0.02909 0.27771 1.17435 0.81407 0.75388 0.56425 0.96686 0.89562 0.76053 0.17095 0.07091 0.21644 1.17439 0.81408 0.75685 0.52122 0.89644 0.95559 0.76364 -0.08555 0.10143 0.21963 1.17442 0.81413 0.75626 0.52016 0.91791 0.89576 0.78883 -0.00150 0.13970 0.21469 1.17442 0.81415 0.75602 0.51992 0.91829 0.89297 0.79148 0.03069 0.11676 0.20794 1.17443 0.81417 0.75638 0.53040 0.94019 0.87514 0.78547 0.14547 0.03157 0.18383 0.51027 0.25305 0.51293 0.25359 0.50540 0.18035 0.51247 0.22744 0.51580 0.25292 0.50530 0.20101 0.51019 0.23157 0.51566 0.25380 0.51574 0.25393 0.51551 0.25256 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Br O O O N C C C C C C C C C C C C C H H H H H H H H H H 0.072683 -0.267523 -0.201549 -0.210756 0.022079 -0.414620 0.419758 0.577529 -0.471243 -0.369432 -0.416152 0.400564 -0.476235 -0.387858 -0.117718 -0.220353 -0.222637 -0.237035 0.236679 0.233488 0.314251 0.260087 0.231273 0.293692 0.258233 0.230540 0.230329 0.231927 0.00000 -1.34784061e+00 -5.82601944e-01 -5.52323236e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4259 -1.4808 -0.1404 3.7349 -118.7304 -112.7243 -114.8787 -18.1243 0.6123 4.1781 -3.2859 2.7202 0.5658 -18.1243 0.6123 4.1781 -168.2331 80.6795 22.5248 -27.9963 -37.1794 6.0759 11.6677 42.0568 10.7179 -14.8788 -7052.1818 -2224.8700 -199.6965 -235.8835 -0.6684 41.7989 -30.1120 -28.6865 -53.4447 -1544.3081 -1250.8286 -414.7063 63.5005 -24.0111 76.0880 0 -794.0970064 9.103E-9 2.824E-6 -2.4430128,2.0223821,0.4206308,-13.4749788,0.455216,3.106336 C01 [X(C13H10Br1N1O3)] -1.3478406 -0.5826019 -0.0552323 @ 0.000000008 0.000002469 0.000000417 -0.000003311 0.000004634 -0.000003734 0.000001065 -0.000001894 0.000000934 -0.000000420 0.000004035 0.000000516 0.000001891 -0.000005123 0.000001014 0.000002658 -0.000001530 0.000004179 -0.000001774 -0.000008878 -0.000000104 0.000006050 0.000006328 0.000002040 0.000002134 -0.000003109 -0.000000550 -0.000001675 0.000004442 -0.000002124 0.000001999 0.000002777 -0.000000281 -0.000005132 -0.000005869 0.000000957 -0.000000441 -0.000009546 0.000001303 0.000000280 0.000001875 0.000000763 -0.000004683 0.000002628 0.000000893 0.000000687 0.000002271 -0.000001656 -0.000001179 0.000000082 -0.000004932 0.000001969 0.000005009 0.000000903 0.000002320 -0.000000750 -0.000001048 0.000000972 0.000001251 -0.000001942 -0.000001549 -0.000000494 -0.000000061 -0.000002351 0.000000948 0.000002031 -0.000000192 -0.000000674 0.000000492 -0.000000986 -0.000004197 0.000001452 -0.000000143 -0.000001681 0.000001505 -0.000000195 0.000002340 -0.000000124 0.000001404 0.000001050 -0.000001492 0.000000594 0.000001606 -0.000001353 298.04799999999983 AuxInfo=1/0/N:18,16,17,10,11,14,15,9,6,7,12,13,8,1,5,3,4,2/E:(2,3)(4,5)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:28BrOO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3s4;s2;s6;s2;s8;s7;s7;s5s9;s1s8;s12;s13s14;s10;s11;s16s17;s6;s6;s9;s10;s11;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000238951 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H10BrNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.04799999999983 0 1 AuxInfo=1/0/N:18,16,17,10,11,14,15,9,6,7,12,13,8,1,5,3,4,2/E:(2,3)(4,5)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:28BrOO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3s4;s2;s6;s2;s8;s7;s7;s5s9;s1s8;s12;s13s14;s10;s11;s16s17;s6;s6;s9;s10;s11;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20516.inp" -scrdir="/scratch/" chk=000238951-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 000238951 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000023 0.099005 0.031999 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.646258e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1140.0875804703 201 467 201 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.04799999999983 AuxInfo=1/0/N:18,16,17,10,11,14,15,9,6,7,12,13,8,1,5,3,4,2/E:(2,3)(4,5)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:28BrOO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3s4;s2;s6;s2;s8;s7;s7;s5s9;s1s8;s12;s13s14;s10;s11;s16s17;s6;s6;s9;s10;s11;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.042955 0.000000 6.916358 6.083360 0.000000 6.903903 5.093152 2.281697 0.000000 6.209176 4.956838 1.290878 1.292880 0.000000 4.508711 1.481016 6.439359 4.947049 5.189314 0.000000 5.042708 2.430264 7.953099 6.419349 6.703740 1.515177 0.000000 2.920360 1.385694 4.812688 4.168494 3.779789 2.456940 3.726205 0.000000 4.237730 2.476019 3.641810 2.754584 2.481312 2.881567 4.373254 1.414100 0.000000 4.653060 2.809772 8.731304 7.424808 7.540421 2.556231 1.416170 4.161380 5.111191 0.000000 6.372213 3.704688 8.773109 7.006203 7.492534 2.528527 1.416657 4.916455 5.342933 2.446592 0.000000 4.726119 3.734695 2.379972 2.380897 1.483094 4.290800 5.775686 2.434152 1.410348 6.443962 6.747527 0.000000 1.942419 2.398866 5.010805 4.998506 4.266762 3.754387 4.819960 1.427769 2.444426 4.936476 6.095626 2.783716 0.000000 4.234380 4.243108 2.776828 3.650798 2.493607 5.160904 6.548957 2.860001 2.474709 6.986849 7.658655 1.408458 2.445777 0.000000 2.907409 3.702468 4.185762 4.796395 3.775225 4.925927 6.127174 2.469818 2.834261 6.317900 7.359214 2.415741 1.408130 1.410253 0.000000 5.745613 4.200559 10.132950 8.757990 8.930318 3.848571 2.450777 5.562274 6.511879 1.412612 2.820922 7.853817 6.271756 8.386445 7.666211 0.000000 7.211992 4.848004 10.169640 8.406369 8.890634 3.832708 2.455085 6.149911 6.696834 2.827792 1.412774 8.106033 7.222108 8.955451 8.546892 2.444771 0.000000 6.946505 5.049977 10.787491 9.195473 9.535881 4.351568 2.837456 6.423067 7.199834 2.452678 2.448617 8.594006 7.300679 9.279692 8.684417 1.414214 1.413850 0.000000 4.999051 2.110783 6.114906 4.516459 4.861309 1.110853 2.177521 2.703360 2.785788 3.083700 3.057504 4.125163 4.034077 5.111168 5.056137 4.336121 4.317187 4.837870 0.000000 5.065705 2.125906 6.181540 4.550437 4.919931 1.108188 2.173831 2.765372 2.843449 3.424415 2.682394 4.196718 4.111184 5.196284 5.143217 4.596084 4.077478 4.861473 1.801718 0.000000 5.122606 2.791346 3.934828 2.377274 2.651609 2.597112 4.098151 2.202511 1.091949 5.069093 4.846368 2.156251 3.455100 3.442626 3.925040 6.414408 6.241017 6.916639 2.331514 2.352312 0.000000 3.754868 2.467461 8.360759 7.303055 7.244007 2.762984 2.173083 3.687843 4.806003 1.094313 3.435443 6.030570 4.220629 6.391711 5.592471 2.182843 3.921967 3.446716 3.204304 3.748949 4.979867 0.000000 6.919543 4.065730 8.448564 6.537806 7.165923 2.729809 2.183244 5.087789 5.245987 3.442873 1.097442 6.604916 6.376080 7.647913 7.531552 3.918302 2.175351 3.440189 3.167526 2.469054 4.580902 4.343564 0.000000 5.099738 5.334979 2.445196 3.985143 2.702251 6.224174 7.630472 3.951576 3.455167 8.073163 8.719322 2.172817 3.445884 1.091877 2.192510 9.472192 10.030047 10.369791 6.124964 6.212456 4.324905 7.458998 8.665408 0.000000 2.994739 4.563930 4.857569 5.774147 4.665336 5.883713 6.984735 3.453702 3.927573 7.024064 8.256115 3.414730 2.165633 2.176142 1.093436 8.314671 9.380958 9.410182 6.053898 6.144428 5.018473 6.208272 8.493822 2.536806 0.000000 5.854680 4.839403 10.811934 9.575560 9.652354 4.727993 3.441123 6.148998 7.213655 2.174264 3.916527 8.496759 6.663726 8.893152 8.048325 1.095639 3.438534 2.179138 5.173373 5.549585 7.229570 2.511110 5.013883 9.962617 8.585430 0.000000 8.248363 5.815094 10.870532 8.995384 9.584564 4.703183 3.445312 7.072383 7.506455 3.923295 2.175973 8.905637 8.195995 9.827924 9.493316 3.439562 1.095523 2.180432 5.143310 4.772881 6.952235 5.017428 2.499505 10.887901 10.354513 4.346729 0.000000 7.833519 6.113418 11.882313 10.276576 10.630237 5.447057 3.933039 7.491936 8.293143 3.445380 3.441965 9.685099 8.319301 10.349183 9.713106 2.181688 2.180550 1.095584 5.909564 5.936695 8.008600 4.352968 4.344781 11.440033 10.402069 2.512946 2.513919 0.000000 C13H10BrNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.04799999999983 AuxInfo=1/0/N:18,16,17,10,11,14,15,9,6,7,12,13,8,1,5,3,4,2/E:(2,3)(4,5)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:28BrOO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3s4;s2;s6;s2;s8;s7;s7;s5s9;s1s8;s12;s13s14;s10;s11;s16s17;s6;s6;s9;s10;s11;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4055502 0.1832246 0.1275522 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= 8128 NPrTT= 41721 LenC2= 7042 LenP2D= 23130. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 201 RedAO= T EigKep= 5.02D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 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= 194 194 194 194 194 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -793.727509687247 -793.773093721487 -0.045584034241 -787.079185071153 6.693908650335 -793.674896475338 -6.595711404185 -794.002923441147 -0.328026965809 -793.875299267188 0.127624173959 -793.938685491296 -0.063386224107 -794.072720129168 -0.134034637872 -794.090151909451 -0.017431780283 -794.096309468292 -0.006157558840 -794.096892540938 -0.000583072646 -794.096938476653 -0.000045935715 -794.096956401515 -0.000017924862 -794.096964973666 -0.000008572152 -794.096972236083 -0.000007262417 -794.096973172585 -0.000000936501 -794.096973280089 -0.000000107504 -794.096973287291 -0.000000007203 -794.096973287667 -0.000000000376 -794.096973287747 -0.000000000080 -794.096973287717 0.000000000030 -794.096973288 21 7.815219570020e+02 -4.127077477684e+03 1.411370966924e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=210339103. IVT= 142549 IEndB= 142549 NGot= 939524096 MDV= 733306097 LenX= 733306097 LenY= 733265255 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= 20301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523611 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=210205136. 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= 20301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.99D-15 1.15D-09 XBig12= 6.57D+02 1.33D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.99D-15 1.15D-09 XBig12= 6.94D+02 9.77D+00. 84 vectors produced by pass 2 Test12= 9.99D-15 1.15D-09 XBig12= 1.72D+00 2.67D-01. 84 vectors produced by pass 3 Test12= 9.99D-15 1.15D-09 XBig12= 3.28D-03 5.29D-03. 75 vectors produced by pass 4 Test12= 9.99D-15 1.15D-09 XBig12= 7.11D-07 8.77D-05. 17 vectors produced by pass 5 Test12= 9.99D-15 1.15D-09 XBig12= 6.13D-11 1.10D-06. 2 vectors produced by pass 6 Test12= 9.99D-15 1.15D-09 XBig12= 9.95D-15 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 430 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.581 -23.863 211.731 3.691 12.370 75.498 498.493 -42.798 474.578 9.315 34.997 121.201 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1734.500S 2018-01-10T23:43:02.000+01:00 -18.82582 -18.80724 -18.80707 -14.21813 -10.01176 -9.99260 -9.98888 -9.98349 -9.95167 -9.95033 -9.94740 -9.93220 -9.91969 -9.91780 -9.91630 -9.91595 -9.91413 -1.11621 -1.00683 -0.96096 -0.83622 -0.79250 -0.78697 -0.73773 -0.72922 -0.70683 -0.68513 -0.65694 -0.63665 -0.58945 -0.56433 -0.54726 -0.54003 -0.51239 -0.48691 -0.47577 -0.47531 -0.46606 -0.45568 -0.44983 -0.43946 -0.42941 -0.41768 -0.40422 -0.38797 -0.38437 -0.38224 -0.37292 -0.36097 -0.33411 -0.32618 -0.31832 -0.31381 -0.30743 -0.30378 -0.27548 -0.26983 -0.26359 -0.25485 -0.24526 -0.23697 -0.23383 -0.22835 -0.14597 -0.07115 -0.06504 -0.05730 -0.05052 -0.04860 0.02451 0.03712 0.04227 0.04495 0.05067 0.06958 0.07928 0.08602 0.09136 0.10988 0.12268 0.12556 0.13143 0.13810 0.14070 0.14638 0.15400 0.16874 0.17209 0.17933 0.19353 0.20138 0.21048 0.21556 0.23368 0.24073 0.24725 0.25283 0.25563 0.26498 0.27927 0.28622 0.28711 0.30776 0.31268 0.31968 0.32585 0.32721 0.33112 0.33680 0.34507 0.34900 0.35500 0.36267 0.36283 0.36685 0.37107 0.37784 0.38019 0.39177 0.39644 0.40147 0.41069 0.41806 0.42343 0.43093 0.43688 0.44363 0.45864 0.47318 0.47965 0.48599 0.49054 0.49576 0.52287 0.53034 0.53249 0.55984 0.57512 0.59145 0.60290 0.60632 0.61807 0.62987 0.65139 0.66553 0.66695 0.68416 0.69726 0.70852 0.72578 0.74186 0.80176 0.81320 0.83846 0.85084 0.86622 0.88377 0.89905 0.90989 0.92707 0.95134 0.95804 0.97549 0.99504 1.01889 1.04404 1.04963 1.06962 1.11045 1.12445 1.15792 1.16904 1.17816 1.24365 1.28494 1.30663 1.32733 1.35919 1.40859 1.47219 1.53724 1.72982 1.79750 7.74923 22.22702 22.32124 22.49968 22.50761 22.54003 22.54520 22.58763 22.62058 22.64229 22.66459 22.67098 22.74492 22.76699 31.33464 41.44142 41.53085 41.55634 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Br O O O N C C C C C C C C C C C C C H H H H H H H H H H 0.072670 -0.267564 -0.201542 -0.210757 0.022070 -0.414530 0.419878 0.577593 -0.471172 -0.369465 -0.416186 0.400540 -0.476240 -0.387934 -0.117698 -0.220360 -0.222641 -0.237029 0.236647 0.233461 0.314185 0.260079 0.231266 0.293720 0.258229 0.230536 0.230321 0.231925 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br O O O N C C C C C C C C C C C C C 0.072670 -0.267564 -0.201542 -0.210757 0.022070 0.055577 0.419878 0.577593 -0.156987 -0.109386 -0.184920 0.400540 -0.476240 -0.094214 0.140530 0.010176 0.007680 -0.005104 0.00000 -1.31679147e+00 6.51368468e-01 2.64287119e-02 2.57580943e+02 -2.38632777e+01 2.11731364e+02 3.69078157e+00 1.23695384e+01 7.54982986e+01 -12.9597 -4.3158 -0.0001 -0.0001 0.0003 2.5300 4.0263 30.8204 42.7938 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -11.7511 30.8135 42.7927 59.3244 77.2748 102.6585 124.6756 143.5436 193.3674 230.3086 238.5251 245.2437 294.0360 338.2134 400.9513 415.2681 444.4303 463.3252 490.1252 532.9234 548.7719 568.4537 611.6092 619.4493 675.2871 700.2561 702.0736 722.0330 742.9435 753.3375 820.9207 831.2804 856.0155 892.5847 894.0946 916.5347 969.8772 976.2283 980.4998 990.0081 997.4798 1010.1412 1012.9278 1028.4185 1087.0811 1090.5232 1127.7467 1174.0275 1189.1820 1204.8950 1210.7172 1222.2423 1233.1748 1255.5666 1316.8254 1352.9699 1367.2943 1388.5584 1389.1823 1415.8549 1441.6475 1454.7016 1472.5837 1487.3426 1568.2918 1596.6065 1603.9812 1618.8645 2947.8361 3014.4518 3116.7228 3131.0672 3144.5350 3159.6155 3168.9699 3170.9697 3188.0200 3196.7416 3.8977 5.5585 8.6827 10.0355 9.1229 4.1521 9.1215 6.6104 4.7668 7.4024 4.9833 7.7147 6.5498 4.8195 2.8285 8.3476 3.2945 3.2087 7.3769 6.5322 5.7609 5.5483 6.5516 6.2722 8.0081 6.3766 2.1605 3.6146 1.6927 5.4992 4.0597 1.3800 1.2492 1.7747 3.9484 1.3821 1.3447 5.5282 1.4536 6.0068 1.3769 1.7701 5.8790 2.1679 1.5781 1.8663 1.4084 1.0538 1.1131 1.2833 6.4051 2.0830 2.9908 1.4569 1.3884 1.6589 6.4704 6.4485 5.1528 5.0506 2.1529 2.0784 1.3348 2.2829 6.6960 6.1978 8.5036 6.0350 1.0578 1.1037 1.0880 1.0868 1.0924 1.0963 1.0905 1.0998 1.0910 1.0959 0.0003 0.0031 0.0094 0.0208 0.0321 0.0258 0.0835 0.0802 0.1050 0.2313 0.1670 0.2734 0.3336 0.3248 0.2679 0.8481 0.3834 0.4058 1.0441 1.0930 1.0222 1.0563 1.4439 1.4180 2.1516 1.8423 0.6274 1.1102 0.5505 1.8388 1.6119 0.5618 0.5393 0.8330 1.8597 0.6840 0.7452 3.1041 0.8233 3.4688 0.8071 1.0642 3.5539 1.3509 1.0988 1.3077 1.0554 0.8558 0.9274 1.0977 5.5318 1.8334 2.6797 1.3532 1.4185 1.7891 7.1270 7.3255 5.8588 5.9653 2.6363 2.5913 1.7054 2.9755 9.7033 9.3085 12.8900 9.3185 5.4156 5.9092 6.2268 6.2776 6.3644 6.4481 6.4525 6.5155 6.5329 6.5985 0.3921 0.0582 0.2342 0.4363 1.5524 4.5142 3.9758 0.9388 5.6194 0.8383 1.3057 0.8013 1.6743 0.8555 1.0364 3.4188 6.3144 10.6652 4.2018 5.1433 0.0226 3.4606 4.7919 4.7170 2.7279 24.2861 32.5509 0.1636 85.2910 36.9039 5.9766 18.2272 0.2512 34.9656 13.0287 7.7696 1.6276 116.6244 7.4696 0.0818 0.4271 5.5766 75.3941 7.6707 9.5091 2.5141 11.8995 0.3297 7.4600 24.5531 331.5054 115.8246 183.5396 46.6529 12.3570 20.1555 34.6649 5.5927 150.6319 79.3809 11.7879 146.0569 7.5571 19.7011 48.0464 1.8536 58.5114 2.8082 19.9037 21.5201 8.2042 0.7850 22.5198 28.5657 2.4083 11.9369 6.1481 4.1654 35 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.04 0.00 0.00 0.01 0.00 -0.01 -0.04 0.00 0.00 -0.05 0.00 0.00 -0.03 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.11 -0.24 0.00 -0.11 0.20 0.00 0.00 -0.02 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