Gaussian 09 GINC-KIMIK2026 CBGUSER 000269541 EM64L-G09RevD.01 27-Feb-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 242.02779999999984 0 1 AuxInfo=1/0/N:6,7,13,11,14,10,8,5,9,12,4,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.2/rA:28BrON2CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s2s4;s4;s4;s3;s8;s9;s9;s1s10;s11;s12s13;s5;s5;s6;s6;s6;s7;s7;s7;s8;s2;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30457.inp" -scrdir="/scratch/" chk=000269541.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 000269541 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 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 14 12 5 24 4 8 5 6 7 15 16 17 18 19 20 21 22 9 23 10 11 12 25 13 26 14 14 27 28 1.9122 1.4302 0.9862 1.487 1.29 1.5597 1.5382 1.5353 1.1043 1.1043 1.096 1.0949 1.0968 1.1017 1.0957 1.0925 1.4855 1.1034 1.4044 1.4055 1.3953 1.0947 1.3967 1.0894 1.3963 1.3994 1.09 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A47 5 4 3 3 3 5 5 6 2 2 2 4 4 15 4 4 4 17 17 18 4 4 4 20 20 21 3 3 9 8 8 10 9 9 12 9 9 13 1 1 10 11 11 14 12 12 13 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 24 8 5 6 7 6 7 7 4 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 9 23 23 10 11 11 12 25 25 13 26 26 10 14 14 14 27 27 13 28 28 109.5235 122.3824 104.9419 111.3502 110.7662 108.8242 109.7822 110.9823 111.477 103.1758 109.0331 111.4434 111.2858 110.1226 111.3214 111.9065 111.6515 106.8613 107.4007 107.4341 110.3121 111.2482 112.7166 106.4781 108.0841 107.7435 119.62 126.1387 114.2409 121.2293 118.9077 119.8621 118.9675 119.7326 121.2987 120.1313 120.2342 119.6336 119.0981 119.1103 121.7915 120.4462 119.9337 119.6201 118.8005 120.9668 120.2327 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 24 8 8 8 4 4 3 3 3 6 6 6 7 7 7 3 3 3 5 5 5 7 7 7 3 3 3 5 5 5 6 6 6 3 3 23 23 8 8 11 11 8 8 10 10 9 9 25 25 9 9 26 26 1 1 10 10 11 11 27 27 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 13 13 13 13 5 5 5 4 4 4 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 4 15 16 5 6 7 9 23 2 15 16 2 15 16 2 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 10 11 10 11 12 25 12 25 13 26 13 26 1 14 1 14 14 27 14 27 13 28 13 28 12 28 12 28 -58.9349 -178.6434 64.3222 175.9524 58.3794 -65.6348 179.7408 -0.0265 64.3185 179.0078 -57.646 -176.4018 -61.7125 61.6338 -54.757 59.9323 -176.7214 172.2124 -68.2788 52.1902 57.015 176.5238 -63.0072 -63.8958 55.613 176.082 -62.8124 179.2539 58.1046 52.6191 -65.3145 173.5361 172.9631 55.0295 -66.1199 22.1044 -158.2312 -158.1017 21.5627 179.4804 -0.9044 -0.1808 179.4344 -179.7384 0.6114 -0.0693 -179.7195 -179.7654 0.239 0.6257 -179.37 0.27 -179.7478 179.9223 -0.0955 179.9619 -0.0874 -0.0425 179.9082 -0.2139 179.835 179.8038 -0.1473 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 6216 NPrTT= 30949 LenC2= 5774 LenP2D= 19362. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 169 RedAO= T EigKep= 8.64D-04 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00214 0.00295 0.00416 0.00437 0.00553 0.01558 0.01708 0.02016 0.02072 0.02101 0.02106 0.02111 0.02120 0.02129 0.02143 0.02908 0.03877 0.04686 0.05279 0.05359 0.05542 0.05618 0.05637 0.05831 0.06030 0.08178 0.11414 0.13797 0.14637 0.14937 0.15776 0.15944 0.15977 0.16000 0.16001 0.16002 0.16034 0.16141 0.16172 0.16635 0.17176 0.18052 0.19907 0.21897 0.22069 0.23119 0.23490 0.23998 0.24781 0.25111 0.25697 0.28537 0.29717 0.30704 0.33070 0.33170 0.33238 0.33556 0.34031 0.34100 0.34191 0.34223 0.34328 0.34607 0.34706 0.34819 0.34938 0.35102 0.35745 0.41445 0.41948 0.44206 0.44929 0.45643 0.46015 0.47575 0.52216 0.71426 RFO step: Lambda=-4.37380059D-08. 1 2 0.00102338 0.00000061 0.00000027 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 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 3.71436 2.75408 1.88861 2.83036 2.46005 2.95480 2.91972 2.93465 2.08623 2.10202 2.08814 2.08930 2.09027 2.08421 2.08861 2.08783 2.79889 2.09633 2.68860 2.68294 2.65118 2.06588 2.66707 2.07261 2.67186 2.67138 2.06910 2.06676 1.82230 2.13286 1.81334 2.01712 1.86191 1.91623 1.91547 1.93454 1.93798 1.86107 1.93808 1.92327 1.89994 1.90316 1.90999 1.95662 1.94628 1.87011 1.88352 1.89437 1.92412 1.91730 1.93334 1.89164 1.90133 1.89533 2.14028 2.14222 2.00068 2.11499 2.08292 2.08527 2.07887 2.07691 2.12741 2.10157 2.08694 2.09468 2.07950 2.07369 2.12999 2.10150 2.09946 2.08223 2.06917 2.10524 2.10877 -0.71549 -2.81094 1.40104 2.50038 0.40011 -1.75920 3.12183 -0.01763 0.84284 2.90091 -1.29593 3.00997 -1.21514 0.87120 -1.14272 0.91536 3.00170 2.97562 -1.23520 0.89302 0.93226 3.00463 -1.15034 -1.18683 0.88554 3.01375 -1.02683 -3.11033 1.07899 0.92723 -1.15627 3.03305 3.04677 0.96327 -1.13060 -0.02130 3.12325 3.11832 -0.02031 -3.14007 -0.00150 -0.00144 3.13713 3.14075 -0.00148 0.00207 -3.14017 3.14050 -0.00028 0.00202 -3.13876 -0.00098 3.14076 3.14126 -0.00018 -3.13942 0.00171 0.00136 -3.14069 -0.00072 3.14133 3.14072 -0.00041 -0.00001 0.00001 -0.00003 0.00002 -0.00001 -0.00004 0.00002 -0.00004 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 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 0.00000 0.00000 0.00000 -0.00001 0.00005 -0.00003 0.00009 0.00001 -0.00011 0.00003 -0.00005 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00016 0.00000 -0.00001 -0.00005 0.00006 0.00000 0.00009 -0.00007 0.00001 -0.00003 -0.00004 0.00002 0.00000 0.00004 0.00002 -0.00003 0.00004 -0.00003 0.00000 0.00000 0.00001 0.00006 -0.00002 -0.00003 0.00000 -0.00002 -0.00004 0.00005 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00060 -0.00061 -0.00062 0.00022 0.00026 0.00034 0.00004 0.00011 0.00019 0.00018 0.00024 0.00012 0.00011 0.00017 0.00009 0.00008 0.00013 0.00003 -0.00001 -0.00001 0.00007 0.00003 0.00004 0.00001 -0.00003 -0.00002 0.00016 0.00015 0.00016 0.00023 0.00022 0.00023 0.00024 0.00023 0.00024 -0.00018 -0.00020 -0.00025 -0.00027 -0.00004 -0.00006 -0.00003 -0.00004 0.00005 0.00006 0.00004 0.00004 -0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00004 0.00003 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00011 0.00015 0.00001 -0.00012 0.00006 -0.00017 -0.00001 -0.00003 0.00001 -0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00006 0.00000 0.00001 -0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00002 -0.00003 0.00000 -0.00001 -0.00019 -0.00023 0.00001 -0.00007 -0.00011 0.00000 0.00010 0.00008 0.00015 -0.00026 -0.00009 0.00009 0.00007 0.00003 0.00007 -0.00007 0.00005 0.00002 -0.00005 -0.00002 0.00010 -0.00001 0.00006 -0.00009 -0.00002 -0.00003 -0.00002 0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00004 0.00002 0.00000 0.00002 -0.00003 0.00004 -0.00001 -0.00003 0.00000 -0.00003 0.00003 0.00001 -0.00002 0.00001 -0.00045 -0.00049 -0.00032 -0.00007 -0.00003 0.00001 0.00069 -0.00075 0.00005 -0.00012 0.00001 -0.00003 -0.00020 -0.00007 0.00013 -0.00004 0.00010 0.00061 0.00064 0.00060 0.00065 0.00068 0.00064 0.00047 0.00049 0.00046 -0.00027 -0.00021 -0.00019 -0.00027 -0.00021 -0.00019 -0.00015 -0.00009 -0.00007 -0.00175 -0.00169 -0.00042 -0.00035 0.00003 0.00000 -0.00003 -0.00006 0.00002 0.00003 0.00008 0.00009 -0.00009 -0.00004 -0.00006 -0.00001 -0.00007 -0.00005 -0.00007 -0.00005 0.00011 0.00009 0.00006 0.00003 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00007 -0.00015 0.00024 0.00003 -0.00022 0.00009 -0.00022 -0.00002 -0.00004 0.00001 -0.00002 -0.00003 0.00001 -0.00002 -0.00002 0.00007 -0.00002 0.00001 -0.00004 -0.00003 -0.00001 0.00002 -0.00001 0.00002 -0.00004 -0.00001 -0.00001 -0.00003 -0.00024 0.00000 -0.00013 -0.00005 0.00000 0.00019 0.00001 0.00016 -0.00028 -0.00013 0.00011 0.00007 0.00007 0.00008 -0.00010 0.00009 -0.00001 -0.00005 -0.00002 0.00011 0.00004 0.00004 -0.00012 -0.00002 -0.00006 -0.00006 0.00007 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00006 0.00004 0.00001 0.00003 -0.00004 0.00005 -0.00003 -0.00002 -0.00001 -0.00004 0.00005 0.00001 -0.00003 0.00002 -0.00105 -0.00110 -0.00094 0.00015 0.00023 0.00035 0.00073 -0.00064 0.00024 0.00006 0.00025 0.00009 -0.00009 0.00010 0.00022 0.00004 0.00023 0.00064 0.00062 0.00059 0.00072 0.00071 0.00068 0.00047 0.00046 0.00043 -0.00011 -0.00005 -0.00003 -0.00005 0.00001 0.00003 0.00009 0.00014 0.00016 -0.00193 -0.00188 -0.00067 -0.00062 -0.00001 -0.00006 -0.00006 -0.00011 0.00008 0.00008 0.00012 0.00013 -0.00012 -0.00004 -0.00007 0.00001 -0.00009 -0.00006 -0.00009 -0.00007 0.00015 0.00011 0.00007 0.00004 -0.00001 0.00003 -0.00003 0.00001 3.71434 2.75415 1.88846 2.83061 2.46008 2.95458 2.91981 2.93443 2.08621 2.10197 2.08815 2.08928 2.09025 2.08422 2.08859 2.08781 2.79895 2.09631 2.68860 2.68289 2.65114 2.06588 2.66709 2.07260 2.67188 2.67134 2.06910 2.06675 1.82227 2.13262 1.81334 2.01700 1.86185 1.91623 1.91566 1.93455 1.93814 1.86079 1.93795 1.92337 1.90001 1.90323 1.91007 1.95653 1.94637 1.87010 1.88346 1.89435 1.92423 1.91734 1.93338 1.89152 1.90132 1.89527 2.14022 2.14229 2.00067 2.11500 2.08292 2.08526 2.07889 2.07685 2.12745 2.10157 2.08697 2.09464 2.07956 2.07365 2.12998 2.10149 2.09942 2.08227 2.06918 2.10522 2.10879 -0.71654 -2.81204 1.40010 2.50054 0.40033 -1.75885 3.12256 -0.01827 0.84308 2.90097 -1.29568 3.01006 -1.21523 0.87130 -1.14249 0.91539 3.00193 2.97626 -1.23457 0.89362 0.93298 3.00533 -1.14966 -1.18636 0.88600 3.01419 -1.02694 -3.11038 1.07895 0.92718 -1.15626 3.03308 3.04685 0.96341 -1.13044 -0.02323 3.12137 3.11765 -0.02094 -3.14008 -0.00156 -0.00149 3.13703 3.14083 -0.00140 0.00219 -3.14004 3.14038 -0.00032 0.00196 -3.13875 -0.00107 3.14070 3.14116 -0.00025 -3.13927 0.00183 0.00144 -3.14065 -0.00073 3.14136 3.14069 -0.00040 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000010 0.004518 0.001023 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.018531e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 14 12 5 24 4 8 5 6 7 15 16 17 18 19 20 21 22 9 23 10 11 12 25 13 26 14 14 27 28 1.9656 1.4574 0.9994 1.4978 1.3018 1.5636 1.545 1.5529 1.104 1.1123 1.105 1.1056 1.1061 1.1029 1.1052 1.1048 1.4811 1.1093 1.4227 1.4197 1.4029 1.0932 1.4114 1.0968 1.4139 1.4136 1.0949 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A47 5 4 3 3 3 5 5 6 2 2 2 4 4 15 4 4 4 17 17 18 4 4 4 20 20 21 3 3 9 8 8 10 9 9 12 9 9 13 1 1 10 11 11 14 12 12 13 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 24 8 5 6 7 6 7 7 4 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 9 23 23 10 11 11 12 25 25 13 26 26 10 14 14 14 27 27 13 28 28 104.4104 122.2037 103.8965 115.5727 106.6794 109.7917 109.7482 110.8412 111.038 106.6314 111.0439 110.195 108.8583 109.0433 109.4345 112.1063 111.5138 107.1493 107.9176 108.5394 110.2439 109.8533 110.7724 108.383 108.9384 108.5944 122.6292 122.7402 114.6305 121.18 119.3425 119.4773 119.1104 118.998 121.8914 120.4109 119.5729 120.0163 119.1468 118.8135 122.0397 120.4069 120.2903 119.3028 118.5547 120.6216 120.8237 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 24 8 8 8 4 4 3 3 3 6 6 6 7 7 7 3 3 3 5 5 5 7 7 7 3 3 3 5 5 5 6 6 6 3 3 23 23 8 8 11 11 8 8 10 10 9 9 25 25 9 9 26 26 1 1 10 10 11 11 27 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 13 13 13 5 5 5 4 4 4 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 242.02779999999984 AuxInfo=1/0/N:6,7,13,11,14,10,8,5,9,12,4,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.2/rA:28BrON2CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s2s4;s4;s4;s3;s8;s9;s9;s1s10;s11;s12s13;s5;s5;s6;s6;s6;s7;s7;s7;s8;s2;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.975598 0.000000 5.539155 2.874557 0.000000 6.947284 2.472195 1.486984 0.000000 7.121775 1.430235 2.416571 1.559710 0.000000 7.622678 3.796549 2.498539 1.538217 2.519338 0.000000 7.911855 2.900872 2.487434 1.535345 2.531981 2.532734 0.000000 5.376598 4.103192 1.289959 2.435099 3.659119 3.016383 3.060672 0.000000 4.176043 4.995707 2.401023 3.800435 4.783532 4.404069 4.423375 1.485506 0.000000 2.863265 5.029554 2.886780 4.361240 4.945465 5.036239 5.235052 2.518379 1.404372 0.000000 4.692116 6.208687 3.631507 4.903370 6.041840 5.409432 5.239727 2.490116 1.405490 2.431720 0.000000 1.912152 6.260284 4.268746 5.749639 6.291647 6.404764 6.552527 3.785426 2.411907 1.395330 2.779968 0.000000 4.170953 7.236691 4.806843 6.173587 7.182370 6.706716 6.561991 3.777732 2.428417 2.805909 1.396748 2.406430 0.000000 2.864248 7.270731 5.075526 6.542018 7.301127 7.144743 7.141642 4.296625 2.811430 2.439172 2.426984 1.396327 1.399427 0.000000 8.209205 1.996232 3.403079 2.216161 1.104256 2.794307 2.796638 4.573904 5.800939 6.035466 7.010704 7.389978 8.202815 8.380029 0.000000 6.634674 2.072499 2.652360 2.214219 1.104321 2.791331 3.502284 3.874109 4.813876 4.721351 6.166744 6.019928 7.204151 7.152991 1.810514 0.000000 8.628669 4.064487 3.450121 2.189369 2.744853 1.096010 2.827036 4.063847 5.479302 6.093056 6.465837 7.471011 7.781652 8.232490 2.565525 3.109124 0.000000 7.851485 4.643807 2.845888 2.195797 3.493904 1.094866 2.770278 2.887027 4.264703 5.137960 5.032306 6.443454 6.368614 6.988881 3.792137 3.818425 1.759573 0.000000 7.180988 4.140869 2.719868 2.194066 2.799303 1.096765 3.496187 3.233675 4.407041 4.808256 5.506881 6.130607 6.695036 6.972896 3.189781 2.620837 1.767227 1.766683 0.000000 7.783682 2.493887 2.768726 2.178353 2.713202 3.488447 1.101653 3.431586 4.579083 5.266486 5.385492 6.509251 6.609728 7.111201 3.044820 3.731752 3.794183 3.814023 4.342877 0.000000 8.925327 3.308221 3.444643 2.185691 2.828108 2.755148 1.095718 4.065103 5.475132 6.271812 6.279441 7.610709 7.622128 8.220365 2.647387 3.848734 2.605767 3.042589 3.790676 1.760405 0.000000 8.017986 3.884454 2.764142 2.201407 3.504910 2.862970 1.092455 2.849105 4.174490 5.224517 4.730599 6.470903 6.089631 6.857886 3.835707 4.372115 3.285619 2.665348 3.845663 1.776025 1.767386 0.000000 6.282563 4.811458 2.135519 2.761264 4.224452 2.966035 3.067165 1.103441 2.184104 3.436236 2.660316 4.576803 4.043914 4.840379 4.974915 4.557359 3.946373 2.447302 3.356123 3.652099 3.955607 2.518754 0.000000 6.079167 0.986194 2.500093 2.647870 1.990201 4.066586 3.170301 3.649627 4.306240 4.219467 5.519136 5.381915 6.446048 6.399294 2.839785 2.367921 4.561023 4.809856 4.318264 2.679524 3.837045 3.983423 4.503652 0.000000 2.985925 4.350070 2.607625 3.972984 4.252382 4.684406 5.047674 2.736252 2.166892 1.094664 3.422482 2.175367 3.900528 3.433892 5.346413 3.869345 5.675151 5.010925 4.348403 5.067292 6.015354 5.259146 3.777470 3.568890 0.000000 5.781510 6.525757 3.934935 4.979870 6.292751 5.381234 5.066594 2.696205 2.168927 3.420808 1.089423 3.869367 2.154649 3.410379 7.164307 6.560208 6.374722 4.824286 5.638177 5.295167 6.040036 4.360112 2.428402 5.943264 4.324151 0.000000 5.021560 8.192515 5.752215 7.055053 8.146488 7.540172 7.305989 4.647386 3.415915 3.895879 2.158313 3.395634 1.089974 2.157366 9.138586 8.224757 8.597058 7.093424 7.583790 7.356282 8.343960 6.717464 4.729553 7.416657 4.990486 2.479311 0.000000 2.979929 8.243179 6.146150 7.619369 8.328750 8.220794 8.213122 5.387220 3.902063 3.427751 3.415167 2.169419 2.164454 1.090633 9.416601 8.141466 9.309908 8.061715 8.012745 8.143137 9.296052 7.922798 5.909475 7.341938 4.336178 4.309417 2.487298 0.000000 0.8410860 0.2142240 0.1823724 -9.93226 -9.93178 -9.92664 -9.92425 -9.92260 -9.92206 -9.89240 -9.88474 -0.92587 -0.86098 -0.81610 -0.76530 -0.73233 -0.69797 -0.68192 -0.63031 -0.61406 -0.60128 -0.56394 -0.54052 -0.50300 -0.47549 -0.45300 -0.43951 -0.42349 -0.42121 -0.40676 -0.39302 -0.38764 -0.38323 -0.36424 -0.35937 -0.35089 -0.34748 -0.32920 -0.32497 -0.31986 -0.31655 -0.30117 -0.27843 -0.25923 -0.25827 -0.23657 -0.22521 -0.21603 -0.20367 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.74308 -14.00526 -9.96573 -9.95408 -9.94432 -9.93226 -9.93178 -9.92664 -9.92425 -9.92260 -9.92206 -9.89240 -9.88474 -0.92587 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7.110983 7.324311 1.804834 0.000000 9.090989 4.114980 3.498258 2.178146 2.717910 1.104998 2.852453 3.998708 5.467829 6.330563 6.271424 7.695710 7.660914 8.301713 2.601946 2.901234 0.000000 8.333703 4.685781 2.960202 2.212520 3.521732 1.105608 2.755399 2.928002 4.339730 5.441809 4.908362 6.723462 6.318371 7.122310 3.833000 3.757385 1.778723 0.000000 8.010178 4.144238 2.808233 2.205486 2.852832 1.106125 3.520514 2.927822 4.253430 5.218187 4.930547 6.494577 6.282184 6.973947 3.339060 2.548910 1.787901 1.795429 0.000000 7.097408 2.639207 2.680155 2.193940 2.734018 3.507472 1.102916 3.709307 4.746759 4.918984 5.966277 6.222783 7.084273 7.208285 2.955238 3.789789 3.815606 3.804043 4.368876 0.000000 8.617010 3.496322 3.417856 2.190668 2.837100 2.755435 1.105243 4.279378 5.616183 6.141461 6.660861 7.507814 7.946918 8.331829 2.573301 3.794081 2.612504 2.992234 3.809167 1.790767 0.000000 7.549541 3.984787 2.713830 2.202113 3.517347 2.846638 1.104832 3.181159 4.356711 4.995893 5.267209 6.276152 6.505769 6.954949 3.785520 4.361909 3.306267 2.608244 3.820025 1.796673 1.794703 0.000000 6.394065 4.735146 2.118339 2.720646 4.029196 2.580764 3.545461 1.109328 2.189476 3.483571 2.649186 4.625244 4.058374 4.881702 4.835648 4.093946 3.670102 2.270081 2.553076 4.203300 4.352118 3.232139 0.000000 5.584986 0.999410 2.104081 2.464868 1.961575 3.889698 3.081125 3.309111 3.984243 3.710996 5.388082 4.973950 6.324546 6.165454 2.842821 2.471527 4.418824 4.617841 4.127384 2.661829 3.821581 3.843174 4.206936 0.000000 3.041792 3.807695 2.605729 4.021234 4.376437 5.151390 4.600874 2.737248 2.174246 1.093219 3.440208 2.187222 3.927471 3.461069 5.413379 4.561988 6.081555 5.453524 5.161508 4.282441 5.658106 4.732329 3.825898 2.808803 0.000000 5.866235 6.655070 4.007598 5.015998 6.195407 4.910420 5.735031 2.707903 2.180736 3.447986 1.096778 3.900690 2.177968 3.444173 7.109266 6.118267 5.983545 4.482489 4.645622 6.214884 6.627307 5.238553 2.379746 5.913320 4.343019 0.000000 5.093219 8.274385 5.853963 7.133761 8.137918 7.285602 7.795534 4.681977 3.450066 3.929267 2.179367 3.423165 1.094923 2.170781 9.152616 8.023271 8.381778 6.947715 6.968109 8.035427 8.794412 7.306493 4.742156 7.379423 5.022393 2.512275 0.000000 3.020999 8.110565 6.231846 7.706343 8.406306 8.301255 8.306034 5.420107 3.939174 3.451263 3.446377 2.184154 2.186070 1.093684 9.482693 8.346130 9.392893 8.204662 8.043219 8.217913 9.394727 7.997952 5.956235 7.125114 4.362450 4.352602 2.509964 0.000000 0.8256979 0.2159437 0.1785250 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= 167 167 167 167 167 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 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= 6216 NPrTT= 30949 LenC2= 5767 LenP2D= 19323. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 169 RedAO= T EigKep= 8.95D-04 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 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= 166 167 167 167 167 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -569.885863028430 -569.957562593297 -0.071699564867 -570.133606055236 -0.176043461939 -570.137151163601 -0.003545108365 -570.146660314414 -0.009509150813 -570.148415058298 -0.001754743884 -570.148444403282 -0.000029344983 -570.148450475273 -0.000006071991 -570.148451376077 -0.000000900804 -570.148451415121 -0.000000039044 -570.148451417941 -0.000000002819 -570.148451418675 -0.000000000734 -570.148451418725 -0.000000000050 -570.148451418745 -0.000000000020 -570.148451419 14 5.589118209515e+02 -2.956916597484e+03 1.010259529843e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=105746527. IVT= 106317 IEndB= 106317 NGot= 939524096 MDV= 836233985 LenX= 836233985 LenY= 836204983 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= 14365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.40177625e-01 -1.60296408e+00 2.58835282e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006734681 0.017374390 0.005239677 -0.000082210 0.012762938 -0.019760216 -0.005879965 0.009595327 -0.001935054 -0.008094683 0.003747888 0.008817729 -0.004600521 -0.005162400 0.001103760 0.000539192 -0.002008574 0.003645861 -0.001443380 0.004296882 -0.008853157 0.012887166 0.003504856 -0.001234551 -0.011794519 -0.008596430 0.000681935 -0.004848951 0.010160323 0.002657263 -0.000830035 -0.007046065 0.000042640 -0.004901751 -0.001198432 -0.000434003 0.005973029 -0.007599350 -0.004008185 0.012397748 -0.001131918 -0.001960161 0.000497997 -0.003709919 0.004642174 0.000897052 -0.004291891 0.007563906 -0.006280232 0.000750231 -0.001191131 0.003221910 -0.006460956 -0.001029796 0.002767193 0.003814312 0.003996243 0.001192276 0.001378955 -0.000933555 -0.006129716 -0.000784287 0.002638733 0.004979813 -0.007122539 0.001278461 -0.004635822 -0.004188411 -0.001130469 0.005820328 -0.001364142 0.001749856 -0.000621018 -0.001705217 -0.000144486 -0.002592518 -0.004158649 -0.000674784 0.002719891 -0.001948162 -0.001109349 0.002107046 0.001091243 0.000340660 0.019760216 0.005720856 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -570.157267240572 -570.157278116164 -0.000010875591 -570.157277402141 0.000000714022 -570.157278247915 -0.000000845774 -570.157278273571 -0.000000025656 -570.157278275966 -0.000000002394 -570.157278276138 -0.000000000172 -570.157278276138 0.000000000000 -570.157278276152 -0.000000000015 -570.157278276 9 5.584121992959e+02 -2.947203339250e+03 1.005620567204e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=105746527. IVT= 106317 IEndB= 106317 NGot= 939524096 MDV= 836233985 LenX= 836233985 LenY= 836204983 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= 14365 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.737914 -14.012466 -9.974112 -9.959170 -9.951540 -9.939933 -9.935748 -9.934542 -9.931975 -9.930467 -9.929356 -9.900429 -9.890019 -0.913690 -0.858492 -0.810854 -0.759251 -0.732291 -0.699263 -0.683804 -0.632502 -0.612132 -0.601563 -0.565466 -0.540988 -0.501894 -0.475554 -0.451586 -0.433383 -0.424636 -0.418926 -0.408167 -0.395121 -0.388920 -0.378814 -0.365801 -0.360447 -0.352631 -0.347173 -0.331343 -0.324775 -0.323314 -0.319916 -0.303011 -0.278805 -0.261468 -0.258898 -0.238009 -0.228443 -0.221882 -0.201739 -0.098530 -0.059712 -0.051804 -0.016066 0.038919 0.050342 0.056171 0.068344 0.079193 0.085330 0.087664 0.107589 0.110036 0.111372 0.124447 0.125691 0.135206 0.139456 0.142738 0.157801 0.163366 0.177108 0.180898 0.189841 0.196309 0.201655 0.210312 0.213338 0.224982 0.231755 0.248681 0.255370 0.263369 0.270381 0.279228 0.294463 0.298471 0.311316 0.326797 0.330248 0.340645 0.341822 0.343948 0.354518 0.359614 0.371715 0.375640 0.376818 0.384589 0.390877 0.400265 0.402613 0.408059 0.413013 0.416655 0.432546 0.440286 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1.300740 1.105595 1.809381 2.183031 1.567883 1.416836 1.444952 1.612212 0.472212 0.300049 0.364850 1.322277 1.377585 1.153464 1.547076 1.371565 1.179067 1.260076 1.282611 1.149772 1.230250 1.118910 1.531982 1.189747 1.035352 1.163189 1.127020 1.101674 1.380795 1.545760 1.306296 1.377268 1.523537 1.390171 1.625078 1.499434 1.377655 1.219022 1.389793 1.419491 1.315563 1.423037 1.570983 1.402784 1.602992 1.470243 1.729399 1.817968 1.460759 1.729005 1.949114 1.922163 1.771035 1.930709 2.346415 2.127241 1.536077 1.783777 2.308829 2.032123 2.030771 1.248708 2.003243 1.414604 2.112141 1.980685 1.806377 1.985846 2.013817 2.442007 3.042030 2.140924 2.343658 2.449413 2.381346 2.263991 2.495875 2.079092 2.461943 2.493164 2.857236 2.853263 2.920523 2.963222 3.026580 2.964321 2.771883 2.942043 2.731640 2.948597 2.898710 2.727002 2.822121 2.602925 2.730578 2.615352 2.667114 2.668001 2.901724 2.793664 2.948687 2.695101 2.726287 2.811195 2.768842 2.916779 3.930160 4.790167 3.384938 57.406095 57.412184 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-0.41230 0.27040 0.49713 0.60693 -0.30638 -0.31998 0.06506 0.09384 -1.40431 0.11705 -0.00477 -0.42601 1.60367 0.00554 0.80695 -1.46691 0.01998 -0.38547 -0.30470 0.25599 0.40000 -0.76747 0.39716 0.42985 -0.31554 0.07797 -0.02761 -0.05953 0.64820 0.29732 0.72474 -0.59894 -0.02935 -3.26847 -0.25945 1.56253 -0.44386 -0.95406 0.60414 -0.49819 0.89070 -0.08404 0.35377 0.44319 -0.28588 -0.05185 -0.03470 -0.45344 0.35002 -1.48080 0.18400 -0.11469 -0.59881 0.51253 0.77952 0.21425 -0.05477 0.07409 -0.27833 -1.40408 -0.03254 -0.04604 -0.15545 3.57739 0.71706 -0.18212 0.47945 1.13183 0.87494 -2.35557 0.27802 -0.06906 -0.82278 -0.07581 0.05104 0.14590 -0.01172 0.03753 -0.02810 -0.00841 -0.00624 0.07082 0.04206 -0.06249 -0.00988 -0.00810 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.21466 0.78598 1.32724 1.01356 1.31851 0.50298 0.24790 0.52296 0.02692 0.01017 0.01936 1.13235 0.85949 0.94644 0.90443 1.06772 1.12270 1.24916 0.28014 0.41010 0.46798 1.15975 0.83033 0.87535 0.78092 0.93901 1.11527 0.85668 -0.02074 0.28858 0.27473 1.17445 0.81400 0.73986 0.47810 0.77107 0.88160 0.88114 0.01448 0.02425 0.04414 1.17443 0.81416 0.74258 0.61901 0.92643 0.76427 0.88660 0.18551 0.07145 0.14221 1.17423 0.81429 0.72277 0.71719 0.92180 0.89044 0.90225 0.24507 0.16637 0.19359 1.17426 0.81428 0.72676 0.68943 0.91066 0.93484 0.85853 0.20333 0.23319 0.13501 1.17444 0.81400 0.77031 0.55132 0.90880 0.91869 0.75159 0.00815 0.23269 0.21853 1.17439 0.81390 0.75914 0.42777 0.90875 0.90342 0.78638 -0.12465 -0.25491 0.16882 1.17437 0.81393 0.75433 0.55838 0.92196 0.92306 0.77201 0.06847 0.12997 0.19143 1.17439 0.81404 0.75293 0.55954 0.92040 0.91861 0.77068 0.06571 0.15923 0.24187 1.17454 0.81397 0.74893 0.66788 0.93269 0.78139 0.80793 0.00941 0.01011 0.24574 1.17441 0.81414 0.75724 0.51815 0.92845 0.90846 0.76862 0.04115 0.08155 0.22190 1.17441 0.81410 0.75841 0.52280 0.94570 0.88789 0.77279 0.15799 -0.03432 0.19664 0.51638 0.28273 0.51498 0.29498 0.50869 0.25829 0.51019 0.27641 0.50910 0.26408 0.50660 0.24247 0.50967 0.27990 0.51081 0.27430 0.51441 0.27078 0.47311 0.17776 0.50786 0.21388 0.51426 0.25364 0.51444 0.24764 0.51177 0.23230 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 N C C C C C C C C C C C H H H H H H H H H H H H H H 0.009753 -0.440504 -0.099863 0.176915 -0.326657 -0.747984 -0.680291 -0.348524 0.436996 -0.307903 -0.377419 -0.192594 -0.214074 -0.196423 0.200889 0.190039 0.233021 0.213397 0.226824 0.250932 0.210423 0.214888 0.214815 0.349127 0.278264 0.232100 0.237921 0.255933 0.00000 2.37738731e-01 -2.05588397e+00 4.97817796e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6043 -5.2255 1.2653 5.4104 -88.3843 -96.7623 -95.8785 4.0837 -0.5595 -1.3130 5.2907 -3.0873 -2.2035 4.0837 -0.5595 -1.3130 -50.8392 -93.1807 47.5941 4.5684 -77.3823 27.6310 -35.7278 -19.4881 17.1158 -4.1825 -4410.2074 -1362.5408 -425.3612 -280.5908 201.9217 -232.7609 142.4772 225.8473 174.0292 -1091.4840 -888.3162 -299.8660 55.0381 77.7240 -99.1391 0 -570.1572783 3.573E-9 2.111E-5 3.933538,-2.2953188,-1.6382192,3.0361535,-0.4160088,-0.9762064 C01 [X(C11H14Br1N1O1)] 0.2377387 -2.055884 0.4978178 @ -0.000001152 -0.000013521 -0.000012356 0.000032678 0.000003767 -0.000020129 0.000045336 0.000039496 -0.000006510 -0.000082635 0.000006221 -0.000014317 0.000022039 -0.000058467 -0.000001906 0.000004194 -0.000001580 0.000020209 0.000050017 -0.000005553 0.000054558 -0.000044426 -0.000036697 -0.000067169 0.000026760 0.000019903 0.000025920 0.000001013 -0.000018290 -0.000000215 -0.000016162 0.000004696 0.000009847 0.000000995 0.000019781 -0.000013599 0.000011950 0.000010558 -0.000003959 -0.000007449 -0.000017235 0.000002462 -0.000001440 0.000013582 -0.000006816 0.000002976 0.000012629 -0.000013909 -0.000002394 0.000000415 0.000013466 0.000007263 0.000007553 0.000010386 -0.000008621 0.000006100 0.000002750 -0.000010032 -0.000005444 -0.000014590 0.000002046 -0.000000421 0.000001305 -0.000005834 -0.000005174 -0.000000024 0.000000819 0.000004876 0.000027730 -0.000027246 0.000012933 0.000004418 0.000000077 -0.000003763 -0.000008863 0.000004055 0.000003278 0.000006965 -0.000004024 -0.000000234 0.000006873 -0.000000808 0.000000590 -0.000002527 242.02779999999984 AuxInfo=1/0/N:6,7,13,11,14,10,8,5,9,12,4,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.2/rA:28BrON2CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s2s4;s4;s4;s3;s8;s9;s9;s1s10;s11;s12s13;s5;s5;s6;s6;s6;s7;s7;s7;s8;s2;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000269541 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H14BrNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.02779999999984 0 1 AuxInfo=1/0/N:6,7,13,11,14,10,8,5,9,12,4,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.2/rA:28BrON2CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s2s4;s4;s4;s3;s8;s9;s9;s1s10;s11;s12s13;s5;s5;s6;s6;s6;s7;s7;s7;s8;s2;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31410.inp" -scrdir="/scratch/" chk=000269541-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 000269541 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 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000178 0.000047 0.032803 0.012217 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.819302e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 813.0132910656 169 387 169 51 51 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 0 242.02779999999984 AuxInfo=1/0/N:6,7,13,11,14,10,8,5,9,12,4,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.2/rA:28BrON2CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s2s4;s4;s4;s3;s8;s9;s9;s1s10;s11;s12s13;s5;s5;s6;s6;s6;s7;s7;s7;s8;s2;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.546405 0.000000 5.620283 2.705161 0.000000 7.061206 2.490985 1.497763 0.000000 7.321401 1.457394 2.411037 1.563614 0.000000 8.121499 3.833593 2.574545 1.545050 2.543245 0.000000 7.544719 3.025883 2.447471 1.552949 2.549013 2.550711 0.000000 5.442735 3.983151 1.301804 2.452795 3.575864 2.915251 3.315912 0.000000 4.251713 4.851424 2.442877 3.837331 4.762327 4.379617 4.578040 1.481107 0.000000 2.918525 4.691106 2.922239 4.419108 5.018907 5.304967 5.059809 2.529788 1.422744 0.000000 4.769457 6.228293 3.705959 4.954718 5.999816 5.167764 5.670814 2.504042 1.419749 2.455163 0.000000 1.965555 5.967330 4.322308 5.819737 6.385497 6.649901 6.415369 3.803062 2.436095 1.402942 2.803914 0.000000 4.243522 7.238415 4.896264 6.246134 7.187157 6.556168 6.916056 3.804044 2.456869 2.834356 1.411353 2.430678 0.000000 2.922548 7.140750 5.158850 6.624985 7.366400 7.210289 7.249863 4.326425 2.845524 2.464134 2.451509 1.413888 1.413632 0.000000 8.351598 2.064892 3.379927 2.203519 1.103983 2.868532 2.731657 4.520168 5.786931 6.080358 6.993043 7.454876 8.221128 8.436668 0.000000 7.391964 2.127328 2.757291 2.192384 1.112339 2.689835 3.504776 3.703187 4.804913 5.106670 5.951228 6.414419 7.110983 7.324311 1.804834 0.000000 9.090988 4.114979 3.498258 2.178146 2.717910 1.104998 2.852453 3.998708 5.467829 6.330563 6.271424 7.695710 7.660914 8.301714 2.601946 2.901234 0.000000 8.333702 4.685781 2.960202 2.212520 3.521733 1.105608 2.755399 2.928002 4.339729 5.441808 4.908362 6.723461 6.318371 7.122310 3.833000 3.757385 1.778724 0.000000 8.010178 4.144237 2.808233 2.205487 2.852831 1.106125 3.520514 2.927822 4.253430 5.218187 4.930548 6.494577 6.282184 6.973947 3.339060 2.548910 1.787902 1.795429 0.000000 7.097408 2.639206 2.680155 2.193940 2.734018 3.507472 1.102917 3.709307 4.746760 4.918984 5.966277 6.222783 7.084273 7.208286 2.955238 3.789789 3.815606 3.804044 4.368876 0.000000 8.617010 3.496322 3.417856 2.190669 2.837100 2.755436 1.105244 4.279379 5.616183 6.141461 6.660861 7.507814 7.946919 8.331830 2.573302 3.794081 2.612504 2.992235 3.809167 1.790767 0.000000 7.549540 3.984786 2.713830 2.202113 3.517347 2.846638 1.104831 3.181158 4.356711 4.995892 5.267209 6.276152 6.505768 6.954949 3.785521 4.361908 3.306266 2.608244 3.820025 1.796673 1.794703 0.000000 6.394065 4.735146 2.118338 2.720646 4.029196 2.580764 3.545461 1.109328 2.189475 3.483571 2.649185 4.625243 4.058373 4.881701 4.835648 4.093946 3.670103 2.270081 2.553076 4.203300 4.352119 3.232138 0.000000 5.584985 0.999410 2.104081 2.464867 1.961575 3.889699 3.081125 3.309111 3.984243 3.710995 5.388082 4.973949 6.324546 6.165454 2.842822 2.471527 4.418824 4.617840 4.127383 2.661829 3.821582 3.843173 4.206936 0.000000 3.041791 3.807695 2.605729 4.021234 4.376437 5.151390 4.600874 2.737248 2.174247 1.093219 3.440208 2.187222 3.927472 3.461070 5.413379 4.561988 6.081555 5.453524 5.161508 4.282442 5.658107 4.732329 3.825898 2.808803 0.000000 5.866234 6.655069 4.007598 5.015998 6.195406 4.910419 5.735030 2.707902 2.180735 3.447986 1.096778 3.900690 2.177967 3.444173 7.109266 6.118266 5.983545 4.482489 4.645622 6.214884 6.627307 5.238552 2.379746 5.913320 4.343019 0.000000 5.093219 8.274385 5.853963 7.133761 8.137918 7.285602 7.795534 4.681977 3.450066 3.929268 2.179368 3.423166 1.094923 2.170781 9.152617 8.023271 8.381779 6.947715 6.968109 8.035427 8.794413 7.306493 4.742156 7.379423 5.022394 2.512276 0.000000 3.021000 8.110565 6.231847 7.706343 8.406306 8.301255 8.306034 5.420107 3.939175 3.451263 3.446377 2.184155 2.186071 1.093684 9.482693 8.346130 9.392894 8.204662 8.043219 8.217914 9.394727 7.997952 5.956235 7.125114 4.362450 4.352602 2.509965 0.000000 C11H14BrNO 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 0 242.02779999999984 AuxInfo=1/0/N:6,7,13,11,14,10,8,5,9,12,4,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.2/rA:28BrON2CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s2s4;s4;s4;s3;s8;s9;s9;s1s10;s11;s12s13;s5;s5;s6;s6;s6;s7;s7;s7;s8;s2;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8256979 0.2159437 0.1785250 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= 6216 NPrTT= 30949 LenC2= 5767 LenP2D= 19323. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 169 RedAO= T EigKep= 8.95D-04 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 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= 167 167 167 167 167 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -569.913328402336 -569.974514492014 -0.061186089677 -570.141293419004 -0.166778926991 -570.150579853850 -0.009286434846 -570.155660110898 -0.005080257048 -570.157224788953 -0.001564678055 -570.157275122183 -0.000050333230 -570.157282479531 -0.000007357348 -570.157283881655 -0.000001402124 -570.157283946459 -0.000000064804 -570.157283951637 -0.000000005178 -570.157283953466 -0.000000001828 -570.157283953582 -0.000000000116 -570.157283953587 -0.000000000005 -570.157283954 14 5.584122640352e+02 -2.947203608565e+03 1.005620769511e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=105746807. IVT= 106597 IEndB= 106597 NGot= 939524096 MDV= 836233705 LenX= 836233705 LenY= 836204703 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= 14365 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= 939523643 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=105648651. 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= 14365 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. 87 vectors produced by pass 0 Test12= 6.92D-15 1.15D-09 XBig12= 4.20D+02 1.15D+01. AX will form 87 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.92D-15 1.15D-09 XBig12= 9.01D+01 1.65D+00. 84 vectors produced by pass 2 Test12= 6.92D-15 1.15D-09 XBig12= 5.42D-01 1.33D-01. 84 vectors produced by pass 3 Test12= 6.92D-15 1.15D-09 XBig12= 1.96D-04 1.95D-03. 50 vectors produced by pass 4 Test12= 6.92D-15 1.15D-09 XBig12= 2.93D-08 2.74D-05. 4 vectors produced by pass 5 Test12= 6.92D-15 1.15D-09 XBig12= 3.45D-12 2.89D-07. 2 vectors produced by pass 6 Test12= 6.92D-15 1.15D-09 XBig12= 6.99D-16 2.35D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 395 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.848 2.598 163.645 -1.584 -3.335 78.974 360.876 14.252 323.910 -3.302 -8.805 118.440 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1362.800S 2018-02-27T15:47:48.000+01:00 -18.73792 -14.01246 -9.97410 -9.95917 -9.95154 -9.93992 -9.93575 -9.93453 -9.93196 -9.93046 -9.92935 -9.90043 -9.89002 -0.91369 -0.85849 -0.81085 -0.75925 -0.73229 -0.69926 -0.68380 -0.63250 -0.61213 -0.60156 -0.56546 -0.54099 -0.50189 -0.47555 -0.45159 -0.43339 -0.42464 -0.41892 -0.40817 -0.39512 -0.38892 -0.37881 -0.36580 -0.36045 -0.35263 -0.34717 -0.33134 -0.32477 -0.32331 -0.31992 -0.30301 -0.27880 -0.26147 -0.25889 -0.23801 -0.22844 -0.22188 -0.20174 -0.09852 -0.05971 -0.05180 -0.01607 0.03891 0.05032 0.05616 0.06834 0.07919 0.08533 0.08767 0.10760 0.11003 0.11137 0.12445 0.12569 0.13521 0.13946 0.14273 0.15780 0.16336 0.17711 0.18090 0.18986 0.19631 0.20165 0.21034 0.21334 0.22498 0.23176 0.24869 0.25540 0.26338 0.27041 0.27927 0.29448 0.29849 0.31131 0.32680 0.33028 0.34065 0.34181 0.34395 0.35452 0.35961 0.37173 0.37564 0.37682 0.38458 0.39089 0.40026 0.40263 0.40806 0.41303 0.41668 0.43253 0.44030 0.45080 0.47040 0.48298 0.49514 0.52521 0.54324 0.54407 0.55372 0.59188 0.60340 0.62028 0.63613 0.64539 0.67932 0.69093 0.72133 0.76090 0.79477 0.79926 0.82252 0.88537 0.90489 0.91127 0.93176 0.94987 0.96531 0.97562 0.98350 1.00844 1.02616 1.06420 1.07166 1.07868 1.10166 1.12813 1.14497 1.15209 1.16504 1.20791 1.23243 1.24924 1.26118 1.27646 1.33181 1.42809 1.54360 1.68490 7.53861 22.27154 22.48935 22.49843 22.52118 22.59223 22.60444 22.62571 22.64370 22.66233 22.67518 22.75945 31.54119 41.51645 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 N C C C C C C C C C C C H H H H H H H H H H H H H H 0.009767 -0.440419 -0.099869 0.177002 -0.326947 -0.747988 -0.680331 -0.348517 0.437044 -0.307842 -0.377479 -0.192660 -0.214082 -0.196429 0.200968 0.190084 0.233030 0.213395 0.226818 0.250946 0.210438 0.214904 0.214828 0.349119 0.278233 0.232118 0.237927 0.255941 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 Br O N C C C C C C C C C C C 0.009767 -0.091300 -0.099869 0.177002 0.064106 -0.074745 -0.004043 -0.133690 0.437044 -0.029609 -0.145361 -0.192660 0.023846 0.059512 0.00000 -3.82829622e-01 2.09326512e+00 4.78480860e-02 2.19847708e+02 2.59778819e+00 1.63644692e+02 -1.58393863e+00 -3.33474903e+00 7.89737273e+01 -2.9030 0.0005 0.0007 0.0010 4.0281 9.8681 27.4977 53.7159 69.7361 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 26.0390 53.6844 69.7204 112.6139 121.0030 160.8382 173.5311 214.1644 232.3659 251.1674 258.6677 274.1091 293.1691 303.6453 332.5840 422.4893 430.5235 444.2912 464.2669 550.6551 563.3108 584.0861 617.5237 660.6417 691.2905 767.9060 792.0977 864.4622 882.0389 895.1128 910.7321 919.0344 930.3122 967.5948 980.2469 982.0871 989.9289 1004.2079 1020.1981 1060.1710 1092.4455 1136.6562 1178.1325 1189.9604 1207.5460 1227.0705 1237.8306 1276.0688 1318.0466 1356.7551 1371.3143 1382.1945 1384.6023 1399.9543 1421.8731 1456.0270 1457.8216 1462.4499 1474.4809 1482.4985 1482.7209 1566.2418 1598.9664 1627.1588 2942.0947 2968.0511 2978.3837 2986.1429 3061.8426 3072.3528 3077.4687 3084.9234 3103.7019 3127.7862 3152.5756 3173.1335 3175.9262 3427.8529 4.4068 8.4645 3.7875 3.0604 4.8398 4.7256 3.0549 1.2720 2.9249 1.4994 2.3443 2.3863 4.1191 3.4381 2.5208 4.0364 2.7947 2.7864 3.3310 2.8627 3.0516 1.9930 3.0573 6.4086 2.1439 4.4716 1.4253 2.5954 4.1739 2.2995 1.3639 1.3975 1.4061 1.4254 1.4705 5.7806 1.5947 2.8717 1.5847 2.0716 1.5931 1.4156 1.0848 3.0211 2.3356 2.3086 1.9883 1.2987 1.3020 1.7822 1.2567 1.2304 3.0697 1.3467 2.3453 1.0960 2.2972 1.0528 1.0841 1.0583 1.0558 6.6471 6.5523 7.3323 1.0682 1.0793 1.0415 1.0355 1.0952 1.0997 1.0993 1.0996 1.0996 1.0883 1.0923 1.0930 1.0971 1.0637 0.0018 0.0144 0.0108 0.0229 0.0418 0.0720 0.0542 0.0344 0.0930 0.0557 0.0924 0.1056 0.2086 0.1868 0.1643 0.4245 0.3052 0.3241 0.4230 0.5114 0.5705 0.4006 0.6869 1.6480 0.6036 1.5536 0.5269 1.1427 1.9132 1.0855 0.6665 0.6955 0.7170 0.7863 0.8325 3.2849 0.9207 1.7062 0.9718 1.3718 1.1202 1.0776 0.8872 2.5205 2.0066 2.0480 1.7950 1.2459 1.3327 1.9329 1.3924 1.3850 3.4674 1.5551 2.7937 1.3690 2.8765 1.3267 1.3886 1.3704 1.3676 9.6073 9.8701 11.4380 5.4477 5.6021 5.4432 5.4403 6.0495 6.1160 6.1344 6.1655 6.2411 6.2732 6.3962 6.4838 6.5200 7.3639 0.3731 0.7194 0.7002 6.3958 1.2503 0.6949 1.1870 0.3720 0.6678 0.2570 2.4096 2.3702 1.1838 3.8049 1.2998 10.5840 6.1011 5.0948 0.7320 18.9518 14.6149 85.6314 35.3486 38.9097 35.6220 19.0531 45.3744 7.8116 19.2278 3.0168 0.6154 6.0732 0.6813 5.9044 6.3239 8.2024 18.2824 71.3320 3.9418 18.6178 2.2326 54.3063 1.5076 38.9985 51.6269 35.2905 2.5176 4.2027 22.1719 1.8861 28.8759 17.7086 1.6715 66.4133 37.3370 6.2869 18.6008 0.3321 3.0888 19.5007 9.1118 43.6407 2.4360 91.0992 82.9231 24.1710 43.1297 31.4129 28.1012 27.0183 19.2782 68.0987 14.4542 6.9258 12.8392 1.5742 9.1924 67.9333 35 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.07 -0.01 0.05 -0.24 0.00 0.00 0.02 0.01 -0.01 0.06 -0.02 0.09 -0.08 -0.02 0.05 0.24 0.07 -0.19 0.04 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 0.00 -0.14 0.00 0.00 -0.02 0.00 -0.01 -0.19 0.00 -0.01 -0.13 -0.02 0.08 -0.09 -0.05 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