Gaussian 09 GINC-KIMIK2160 CBGUSER 000154352 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 230.01709999999986 0 1 AuxInfo=1/0/N:10,13,11,12,8,9,4,6,5,7,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,13.1/rA:25BrO1NCC3CC3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s1;s2s3s6;s5;s5;s6;s8;s9;s11s12;s4;s4;s3;s6;s8;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20565.inp" -scrdir="/scratch/" chk=000154352.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000154352 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 79 16 14 12 12 12 12 12 12 12 12 12 12 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 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 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 (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 1 2 3 3 3 4 4 4 5 5 6 6 6 8 8 9 9 10 10 10 11 11 12 12 13 6 7 4 7 16 5 14 15 8 9 7 10 17 11 18 12 19 20 21 22 13 23 13 24 25 1.9532 1.2294 1.4453 1.3875 1.0159 1.5056 1.0965 1.0959 1.3879 1.3881 1.5168 1.5168 1.0939 1.3949 1.086 1.3949 1.0864 1.096 1.0954 1.0954 1.395 1.0861 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 7 3 3 3 5 5 14 4 4 8 1 1 1 7 7 10 2 2 3 5 5 11 5 5 12 6 6 6 20 20 21 8 8 13 9 9 13 11 11 12 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 7 16 16 5 14 15 14 15 15 8 9 9 7 10 17 10 17 17 3 6 6 11 18 18 12 19 19 20 21 22 21 22 22 13 23 23 13 24 24 12 25 25 123.2517 117.5236 119.2059 111.8734 109.4318 107.5309 110.3659 110.5806 106.8935 119.5049 119.4987 120.9964 105.3754 109.0097 106.9432 112.8509 111.4061 110.9074 125.0263 122.5443 112.4257 119.5015 121.204 119.2942 119.4998 121.0762 119.4238 112.124 111.1121 110.4665 107.6065 107.4135 107.9352 120.0004 120.0078 119.9918 120.0043 120.0046 119.9911 119.9976 119.9978 120.0046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 16 16 16 4 4 16 16 3 3 14 14 15 15 4 4 9 9 4 4 8 8 1 1 10 10 17 17 1 1 1 7 7 7 17 17 17 5 5 18 18 5 5 19 19 8 8 23 23 9 9 24 24 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 4 4 4 4 4 4 7 7 7 7 5 5 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 5 14 15 5 14 15 2 6 2 6 8 9 8 9 8 9 11 18 11 18 12 19 12 19 2 3 2 3 2 3 20 21 22 20 21 22 20 21 22 13 23 13 23 13 24 13 24 12 25 12 25 11 25 11 25 89.9969 -32.6383 -148.3979 -88.4111 148.9536 33.194 0.0057 179.3208 178.3882 -2.2966 -90.0203 90.0016 32.0815 -147.8965 150.1476 -29.8304 -179.987 -0.1762 -0.0094 179.8015 -180.0 -0.1349 0.0224 179.8874 -94.3937 86.2716 24.4532 -154.8815 149.9842 -29.3505 58.5019 -61.9613 178.2738 -58.2099 -178.6731 61.562 175.9902 55.527 -64.2379 -0.0134 179.9645 -179.828 0.15 -0.0125 179.9609 -179.8799 0.0936 0.023 -179.9949 -179.9549 0.0271 -0.01 -179.9921 -179.9835 0.0345 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 150 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 25 25 25 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= 5151 NPrTT= 25719 LenC2= 4836 LenP2D= 16532. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 155 RedAO= T EigKep= 9.71D-04 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00122 0.00242 0.00470 0.00982 0.01608 0.02105 0.02156 0.02157 0.02161 0.02177 0.02196 0.02222 0.02240 0.02445 0.04119 0.04774 0.05388 0.05618 0.05922 0.06079 0.06664 0.10119 0.10490 0.13710 0.15004 0.15826 0.15892 0.15988 0.16007 0.16012 0.16128 0.16229 0.16417 0.16724 0.19580 0.21130 0.21990 0.22041 0.22647 0.23563 0.23996 0.25023 0.27125 0.27680 0.30950 0.32102 0.34044 0.34152 0.34183 0.34256 0.34480 0.34611 0.35247 0.35270 0.35276 0.35292 0.35564 0.38175 0.41273 0.42566 0.42786 0.45087 0.45775 0.46677 0.47363 0.49185 0.50693 0.84724 RFO step: Lambda=-3.79558793D-09. 1 2 3 0.00206491 0.00000162 0.00000000 0.00000098 0.00000017 0.00000017 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 3.91056 2.40683 2.78783 2.58727 1.93544 2.88189 2.09027 2.09148 2.68122 2.67585 2.91033 2.90157 2.08196 2.66695 2.07243 2.67294 2.07382 2.08477 2.08233 2.08863 2.67530 2.07078 2.67031 2.07064 2.07053 2.13444 2.07929 2.06945 1.96845 1.84452 1.90957 1.93970 1.91889 1.87943 2.10171 2.10422 2.07711 1.99409 1.89905 1.78651 1.95458 1.88069 1.94238 2.16736 2.02942 2.08618 2.10318 2.08431 2.09568 2.10499 2.08764 2.09055 1.94350 1.93369 1.88821 1.89747 1.89783 1.90246 2.09731 2.09260 2.09327 2.09518 2.09262 2.09539 2.08860 2.09730 2.09729 2.13090 0.00837 -2.01073 -1.01508 -3.13761 1.12647 -0.00878 -3.12680 3.13718 0.01916 -0.96846 2.19177 1.09926 -2.02369 -3.10479 0.05544 -3.12281 0.01350 0.00043 3.13673 3.12082 -0.02010 -0.00239 3.13988 2.98403 -0.17931 -1.13001 1.98983 1.01177 -2.15158 1.08396 -1.03018 -3.11462 -1.13724 3.03180 0.94736 3.03959 0.92544 -1.15900 0.00098 3.13835 -3.13529 0.00208 0.00294 -3.14157 -3.13932 -0.00065 -0.00044 3.14147 -3.13781 0.00410 -0.00150 3.13977 -3.14017 0.00110 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 -0.00004 0.00004 -0.00004 -0.00003 -0.00001 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 0.00004 0.00009 0.00001 0.00004 -0.00003 -0.00005 -0.00007 0.00007 -0.00006 -0.00001 0.00006 -0.00002 -0.00004 0.00007 -0.00006 -0.00002 -0.00003 0.00000 0.00004 0.00000 -0.00006 0.00006 0.00001 0.00000 0.00000 -0.00003 -0.00004 0.00002 0.00003 -0.00002 0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00082 0.00079 0.00085 0.00016 0.00013 0.00019 -0.00040 -0.00072 0.00025 -0.00007 0.00099 0.00122 0.00104 0.00127 0.00091 0.00114 0.00032 0.00042 0.00009 0.00019 -0.00031 -0.00034 -0.00008 -0.00011 0.00035 0.00064 0.00042 0.00072 0.00040 0.00069 0.00025 0.00026 0.00022 0.00014 0.00015 0.00011 0.00019 0.00020 0.00016 -0.00002 -0.00003 -0.00012 -0.00013 -0.00001 -0.00002 0.00002 0.00000 -0.00007 -0.00006 -0.00006 -0.00005 0.00008 0.00007 0.00010 0.00009 -0.00001 -0.00002 -0.00003 0.00003 0.00001 0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00004 0.00002 0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00037 0.00037 0.00040 0.00020 0.00020 0.00023 0.00001 0.00003 0.00018 0.00020 0.00087 0.00096 0.00087 0.00096 0.00084 0.00093 0.00007 0.00008 -0.00001 -0.00001 -0.00008 -0.00006 0.00001 0.00003 -0.00010 -0.00013 -0.00008 -0.00011 -0.00014 -0.00016 0.00012 0.00011 0.00011 0.00010 0.00009 0.00009 0.00014 0.00013 0.00013 0.00001 0.00003 0.00000 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00005 0.00001 -0.00007 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00002 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00004 0.00011 -0.00001 0.00005 -0.00002 -0.00004 -0.00009 0.00007 -0.00007 0.00000 0.00007 0.00000 -0.00001 0.00005 -0.00006 -0.00006 -0.00001 0.00001 0.00001 -0.00001 -0.00005 0.00006 0.00000 0.00000 -0.00001 -0.00002 -0.00003 0.00003 0.00003 -0.00004 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00119 0.00116 0.00124 0.00036 0.00033 0.00042 -0.00040 -0.00069 0.00042 0.00013 0.00186 0.00218 0.00190 0.00223 0.00175 0.00207 0.00040 0.00050 0.00008 0.00018 -0.00039 -0.00039 -0.00007 -0.00008 0.00025 0.00052 0.00034 0.00061 0.00026 0.00053 0.00037 0.00037 0.00033 0.00024 0.00024 0.00021 0.00033 0.00033 0.00029 -0.00001 0.00000 -0.00011 -0.00010 0.00000 -0.00002 0.00000 -0.00002 -0.00007 -0.00005 -0.00008 -0.00006 0.00007 0.00006 0.00009 0.00008 3.91052 2.40684 2.78776 2.58726 1.93543 2.88189 2.09029 2.09151 2.68125 2.67584 2.91034 2.90157 2.08199 2.66694 2.07242 2.67294 2.07382 2.08477 2.08233 2.08862 2.67530 2.07078 2.67030 2.07064 2.07053 2.13442 2.07927 2.06949 1.96856 1.84451 1.90962 1.93967 1.91885 1.87933 2.10178 2.10415 2.07711 1.99416 1.89905 1.78650 1.95463 1.88062 1.94232 2.16735 2.02943 2.08619 2.10318 2.08426 2.09574 2.10499 2.08765 2.09055 1.94348 1.93366 1.88824 1.89750 1.89779 1.90249 2.09731 2.09261 2.09325 2.09518 2.09261 2.09539 2.08860 2.09729 2.09730 2.13209 0.00953 -2.00949 -1.01472 -3.13728 1.12689 -0.00918 -3.12749 3.13760 0.01930 -0.96661 2.19395 1.10116 -2.02146 -3.10305 0.05751 -3.12241 0.01400 0.00051 3.13692 3.12043 -0.02049 -0.00246 3.13980 2.98428 -0.17879 -1.12967 1.99044 1.01203 -2.15104 1.08434 -1.02981 -3.11429 -1.13699 3.03205 0.94757 3.03992 0.92577 -1.15871 0.00097 3.13835 -3.13540 0.00197 0.00294 -3.14159 -3.13932 -0.00067 -0.00051 3.14142 -3.13788 0.00404 -0.00143 3.13983 -3.14008 0.00118 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.007970 0.002065 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.555389e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 3 3 4 4 4 5 5 6 6 6 8 8 9 9 10 10 10 11 11 12 12 13 6 7 4 7 16 5 14 15 8 9 7 10 17 11 18 12 19 20 21 22 13 23 13 24 25 2.0694 1.2736 1.4753 1.3691 1.0242 1.525 1.1061 1.1068 1.4188 1.416 1.5401 1.5354 1.1017 1.4113 1.0967 1.4145 1.0974 1.1032 1.1019 1.1053 1.4157 1.0958 1.4131 1.0957 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 7 3 3 3 5 5 14 4 4 8 1 1 1 7 7 10 2 2 3 5 5 11 5 5 12 6 6 6 20 20 21 8 8 13 9 9 13 11 11 12 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 7 16 16 5 14 15 14 15 15 8 9 9 7 10 17 10 17 17 3 6 6 11 18 18 12 19 19 20 21 22 21 22 22 13 23 23 13 24 24 12 25 25 122.2945 119.1343 118.5707 112.7837 105.6831 109.4104 111.1366 109.9442 107.6831 120.4191 120.5627 119.0098 114.253 108.8078 102.3595 111.9893 107.7555 111.2899 124.1805 116.2773 119.5295 120.5035 119.422 120.0738 120.607 119.613 119.7799 111.3545 110.7923 108.1862 108.7168 108.7377 109.0028 120.1671 119.8972 119.9353 120.0447 119.8982 120.0568 119.6677 120.1667 120.1656 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 16 16 16 4 4 16 16 3 3 14 14 15 15 4 4 9 9 4 4 8 8 1 1 10 10 17 17 1 1 1 7 7 7 17 17 17 5 5 18 18 5 5 19 19 8 8 23 23 9 9 24 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 4 4 4 4 4 4 7 7 7 7 5 5 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 5 14 15 5 14 15 2 6 2 6 8 9 8 9 8 9 11 18 11 18 12 19 12 19 2 3 2 3 2 3 20 21 22 20 21 22 20 21 22 13 23 13 23 13 24 13 24 12 25 12 25 11 25 11 122.0917 0.4798 -115.2064 -58.1599 -179.7718 64.542 -0.5031 -179.1522 179.7471 1.098 -55.4888 125.5794 62.9828 -115.949 -177.8916 3.1765 -178.9238 0.7733 0.0245 179.7216 178.8099 -1.1515 -0.1368 179.9017 170.9726 -10.2738 -64.745 114.0087 57.9701 -123.2763 62.1066 -59.0251 -178.4546 -65.1589 173.7094 54.2799 174.1555 53.0238 -66.4057 0.0561 179.814 -179.639 0.1189 0.1686 -179.9986 -179.87 -0.0372 -0.0253 179.9929 -179.7831 0.2351 -0.0862 179.8956 -179.9187 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.01709999999986 AuxInfo=1/0/N:10,13,11,12,8,9,4,6,5,7,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,13.1/rA:25BrO1NCC3CC3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s1;s2s3s6;s5;s5;s6;s8;s9;s11s12;s4;s4;s3;s6;s8;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.491164 0.000000 3.383976 2.322592 0.000000 4.637106 2.892586 1.445267 0.000000 4.826382 3.549387 2.444778 1.505587 0.000000 1.953155 2.412135 2.414828 3.798068 4.569952 0.000000 2.772457 1.229391 1.387452 2.492557 3.309723 1.516807 0.000000 5.050427 3.451626 3.270873 2.500245 1.387880 4.965910 3.641556 0.000000 5.350076 4.799818 3.270790 2.500353 1.388099 5.374779 4.343549 2.416046 0.000000 2.836487 2.836890 3.713361 4.972469 5.809779 1.516844 2.527538 5.995910 6.757910 0.000000 5.755140 4.667732 4.500481 3.782069 2.403895 6.049733 4.858785 1.394911 2.789752 7.090172 0.000000 6.019594 5.736812 4.500330 3.782135 2.404034 6.389455 5.404806 2.789808 1.394877 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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 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 H 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AuxInfo=1/0/N:10,13,11,12,8,9,4,6,5,7,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,13.1/rA:25BrO1NCC3CC3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s1;s2s3s6;s5;s5;s6;s8;s9;s11s12;s4;s4;s3;s6;s8;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.224453 0.000000 3.154276 2.335798 0.000000 4.590786 2.879363 1.475258 0.000000 5.310833 4.009257 2.498921 1.525033 0.000000 2.069382 2.393907 2.514925 3.898444 4.849516 0.000000 3.045067 1.273640 1.369122 2.491813 3.587532 1.540082 0.000000 5.524001 4.165987 3.063322 2.555381 1.418843 4.918047 3.827431 0.000000 6.244732 5.321258 3.632935 2.554769 1.415997 6.081250 4.859206 2.442704 0.000000 2.947660 3.019963 3.550971 4.817796 5.473192 1.535445 2.549570 5.132851 6.797194 0.000000 6.592547 5.542020 4.401426 3.854666 2.457161 6.176446 5.198421 1.411287 2.821989 6.232608 0.000000 7.211686 6.459328 4.819306 3.857532 2.458710 7.141870 6.002974 2.824344 1.414460 7.666158 2.445677 0.000000 7.367175 6.554750 5.132810 4.367799 2.842904 7.185359 6.146543 2.450306 2.449261 7.424732 1.415706 1.413067 0.000000 5.170631 2.361717 2.069324 1.106122 2.183066 4.043964 2.507463 2.897630 3.262228 4.847564 4.219758 4.480871 4.867823 0.000000 4.933607 3.584664 2.118148 1.106765 2.168438 4.492006 3.175910 3.463086 2.629399 5.619945 4.625276 4.041735 4.859012 1.786660 0.000000 2.552139 3.231488 1.024188 2.167159 2.833125 2.654888 2.065109 3.385245 3.746462 3.709846 4.561847 4.840154 5.181119 3.000980 2.563343 0.000000 2.544040 2.662201 3.224682 4.513984 5.661445 1.101724 2.149539 5.863169 6.857389 2.190848 7.172257 8.009880 8.149505 4.538272 4.946293 3.424820 0.000000 5.148425 3.490455 2.883643 2.753390 2.178205 4.253262 3.263144 1.096682 3.435688 4.251609 2.178445 3.921014 3.444271 2.853581 3.820841 3.336245 5.208309 0.000000 6.448098 5.631608 3.887797 2.757301 2.178327 6.391795 5.158564 3.438141 1.097419 7.306935 3.919405 2.178748 3.441880 3.489677 2.365929 3.964182 7.045470 4.343089 0.000000 3.129255 3.453298 3.527309 4.710103 5.059471 2.192786 2.860335 4.510039 6.352696 1.103213 5.455627 7.059967 6.676346 4.857224 5.606938 3.576668 3.109733 3.634416 6.985629 0.000000 3.090137 3.991764 4.483880 5.826865 6.494639 2.184731 3.505911 6.154928 7.781047 1.101924 7.196486 8.633089 8.377894 5.900077 6.563057 4.498355 2.501217 5.289815 8.263168 1.792066 0.000000 3.942365 2.693732 3.915662 4.977624 5.678803 2.153720 2.725464 5.273514 7.068366 1.105256 6.398121 7.947090 7.660368 4.758939 5.834303 4.325451 2.548299 4.288827 7.603005 1.795009 1.796931 0.000000 7.034410 5.992191 5.103860 4.729888 3.448116 6.547832 5.711312 2.175826 3.917792 6.345074 1.095809 3.439083 2.180212 4.985763 5.594210 5.265714 7.577817 2.507053 5.015210 5.470652 7.256803 6.457102 0.000000 8.037779 7.446201 5.732778 4.732104 3.448748 8.104018 6.971401 3.920071 2.178630 8.696179 3.440257 1.095734 2.179081 5.374392 4.720733 5.686589 8.942469 5.016740 2.505697 8.097630 9.644643 9.008119 4.346700 0.000000 8.284543 7.592205 6.197307 5.463462 3.938580 8.171580 7.189785 3.443268 3.443104 8.314859 2.182588 2.180200 1.095676 5.941966 5.934125 6.197559 9.163459 4.349640 4.347577 7.496392 9.235361 8.554404 2.513137 2.512454 0.000000 1.0106392 0.2537718 0.2370315 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= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5151 NPrTT= 25719 LenC2= 4811 LenP2D= 16369. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 155 RedAO= T EigKep= 1.00D-03 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 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= 154 154 154 154 154 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -530.666526848383 -530.562188846893 0.104338001490 -530.804878244574 -0.242689397681 -530.800383363945 0.004494880629 -530.898168277073 -0.097784913128 -530.935746617043 -0.037578339970 -530.936329529084 -0.000582912041 -530.936594889176 -0.000265360092 -530.936610610545 -0.000015721369 -530.936612177829 -0.000001567284 -530.936612301582 -0.000000123752 -530.936612318454 -0.000000016872 -530.936612319123 -0.000000000669 -530.936612319216 -0.000000000092 -530.936612319231 -0.000000000015 -530.936612319 15 5.201908338003e+02 -2.687908721542e+03 9.084942002847e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=75081690. IVT= 93465 IEndB= 93465 NGot= 2818572288 MDV= 2745388729 LenX= 2745388729 LenY= 2745364263 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= 12090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 8.54725308e-02 6.30050695e-01 -1.24587708e+00 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 35 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.007182313 -0.031420984 -0.006748862 0.007877453 0.011863192 0.047606928 -0.017523740 0.000906099 0.001938363 0.006876825 0.008676468 0.001448238 -0.014459422 0.017669641 -0.003781759 -0.013452298 0.012310049 0.005045006 0.002648945 -0.000281611 -0.045415566 0.001452324 -0.003149650 0.016477131 0.007588441 -0.003651854 -0.010742038 -0.006427998 -0.000509080 0.002542633 0.001738437 -0.004351307 0.010853106 0.007388773 -0.004295352 -0.010422480 0.010115779 -0.007942701 0.002550868 -0.003660196 0.000964606 0.004886465 0.002330703 0.004111024 -0.004916292 -0.001439223 -0.003660325 -0.003245111 -0.000663918 0.000007215 -0.006390875 -0.006062747 0.002901243 0.002496488 -0.001933802 0.003760315 -0.006249412 0.004010369 -0.000363847 0.003040462 -0.003323291 -0.002832598 -0.003760151 -0.001193156 0.007342286 0.000305290 0.001133085 -0.002103128 0.006161115 0.004434890 -0.001973834 -0.004852356 0.005361455 -0.003975866 0.001172805 0.047606928 0.010630470 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -530.953316432084 -530.953333041540 -0.000016609456 -530.953332842165 0.000000199374 -530.953333110860 -0.000000268695 -530.953333122956 -0.000000012096 -530.953333126180 -0.000000003224 -530.953333126300 -0.000000000120 -530.953333126304 -0.000000000005 -530.953333126302 0.000000000002 -530.953333126 9 5.193919774368e+02 -2.649679142061e+03 8.896484064839e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=75081690. IVT= 93465 IEndB= 93465 NGot= 2818572288 MDV= 2745388729 LenX= 2745388729 LenY= 2745364263 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= 12090 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 O O O O O O O O O O O O O O O O O O O O O O O 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 -18.747898 -14.041084 -10.017329 -9.978701 -9.946953 -9.924793 -9.914409 -9.914112 -9.913805 -9.913291 -9.912097 -9.909346 -0.960828 -0.860030 -0.784685 -0.765844 -0.707688 -0.691112 -0.681750 -0.642074 -0.589439 -0.554469 -0.542891 -0.538886 -0.482266 -0.461021 -0.437776 -0.423743 -0.415508 -0.408064 -0.391363 -0.381349 -0.380615 -0.368230 -0.358767 -0.341120 -0.334829 -0.325665 -0.321220 -0.310801 -0.305930 -0.262972 -0.253651 -0.239023 -0.234230 -0.223908 -0.216208 -0.070348 -0.048970 -0.046363 -0.033651 0.029651 0.035694 0.048296 0.075046 0.088710 0.089150 0.102193 0.111490 0.122784 0.124602 0.130955 0.138890 0.142385 0.149745 0.156913 0.164099 0.171608 0.179228 0.182345 0.187286 0.211549 0.223196 0.238224 0.250378 0.259868 0.268966 0.271225 0.287085 0.289997 0.291117 0.298936 0.320128 0.331765 0.335628 0.347785 0.356831 0.364774 0.372158 0.385427 0.392769 0.396077 0.398075 0.400540 0.404832 0.414246 0.427150 0.444242 0.456676 0.459761 0.468421 0.478140 0.481734 0.500487 0.512105 0.538079 0.584367 0.598066 0.602206 0.618137 0.623947 0.651847 0.679350 0.704205 0.718405 0.770945 0.788648 0.808760 0.850301 0.884125 0.899130 0.912986 0.921832 0.950224 0.970354 0.980156 1.011732 1.029167 1.058656 1.079075 1.092649 1.102588 1.133383 1.149210 1.158325 1.175421 1.243542 1.279622 1.327307 1.437350 1.478505 1.680107 6.822600 22.299347 22.387879 22.521540 22.547776 22.555972 22.602350 22.612696 22.650422 22.673595 22.768449 31.472668 41.543959 29.117701 22.045288 15.957483 15.958926 15.957367 15.955603 15.955399 15.955502 15.955918 15.956323 15.954826 15.956615 2.436827 2.102132 1.489602 0.974048 1.525302 1.144483 1.605986 1.605956 1.495288 1.430998 1.552370 1.482101 1.133499 1.122055 1.306583 1.353544 1.205800 1.299970 1.214039 1.309348 1.191957 1.525076 1.475846 1.374856 1.435843 1.051910 1.142558 1.475544 1.369095 0.848554 0.785193 1.520725 1.147247 1.795999 2.038701 1.459349 1.461886 1.448445 2.016271 0.444630 0.347841 0.469548 1.496398 1.320221 1.229329 1.261973 1.051088 1.248943 1.130824 1.336053 1.208842 1.291963 1.136186 1.359288 1.061591 1.188307 1.325687 1.218717 1.334662 0.915349 1.321403 1.226727 1.177564 1.445045 1.446211 1.339529 1.688702 1.581959 1.415577 1.377645 1.658811 1.415228 1.956568 1.888509 1.851161 1.581373 1.694371 1.592837 1.675259 2.222655 2.032157 1.713862 1.975168 1.905278 2.090053 1.826829 1.509706 2.148599 1.479833 1.977263 1.809283 1.930966 2.484753 1.773975 2.113231 2.208375 2.181793 2.552163 2.725084 1.948724 2.318912 2.423982 2.495746 2.458358 2.535390 2.523850 2.947920 2.879962 2.919168 3.026130 2.860385 2.966974 3.005287 2.936010 2.917267 2.970395 2.708360 2.620919 2.604565 2.605340 2.677391 2.660225 2.682476 2.612564 2.703470 2.876214 2.727300 3.408260 3.006281 5.138639 3.217753 57.407763 57.407112 57.410401 57.404741 57.397274 57.389816 57.389348 57.386100 57.396047 57.381361 80.074116 105.844709 5.193919774368D+02 PT3675.500S Fri Sep 1 04:43:54 2017 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 Br O N C C C C C C C C C C H H H H H H H H H H H H 0.040857 -0.221171 -0.324983 -0.606509 0.523513 -0.638680 0.335954 -0.378560 -0.409237 -0.640840 -0.237543 -0.232398 -0.238768 0.254560 0.225499 0.313059 0.294240 0.269507 0.232659 0.272472 0.236932 0.231702 0.233502 0.230096 0.234137 0.00000 -9.92479 -9.91441 -9.91411 -9.91381 -9.91329 -9.91210 -9.90935 -0.96083 -0.86003 -0.78468 -0.76584 -0.70769 -0.69111 -0.68175 -0.64207 -0.58944 -0.55447 -0.54289 -0.53889 -0.48227 -0.46102 -0.43778 -0.42374 -0.41551 -0.40806 -0.39136 -0.38135 -0.38062 -0.36823 -0.35877 -0.34112 -0.33483 -0.32567 -0.32122 -0.31080 -0.30593 -0.26297 -0.25365 -0.23902 -0.23423 -0.22391 -0.21621 -0.07035 -0.04897 -0.04636 -0.03365 0.02965 0.03569 0.04830 0.07505 0.08871 0.08915 0.10219 0.11149 0.12278 0.12460 0.13096 0.13889 0.14238 0.14974 0.15691 0.16410 0.17161 0.17923 0.18234 0.18729 0.21155 0.22320 0.23822 0.25038 0.25987 0.26897 0.27123 0.28708 0.29000 0.29112 0.29894 0.32013 0.33177 0.33563 0.34778 0.35683 0.36477 0.37216 0.38543 0.39277 0.39608 0.39808 0.40054 0.40483 0.41425 0.42715 0.44424 0.45668 0.45976 0.46842 0.47814 0.48173 0.50049 0.51210 0.53808 0.58437 0.59807 0.60221 0.61814 0.62395 0.65185 0.67935 0.70421 0.71841 0.77095 0.78865 0.80876 0.85030 0.88412 0.89913 0.91299 0.92183 0.95022 0.97035 0.98016 1.01173 1.02917 1.05866 1.07908 1.09265 1.10259 1.13338 1.14921 1.15833 1.17542 1.24354 1.27962 1.32731 1.43735 1.47851 1.68011 6.82260 22.29935 22.38788 22.52154 22.54778 22.55597 22.60235 22.61270 22.65042 22.67360 22.76845 31.47267 41.54396 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 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0.60275 0.16769 0.97166 0.53966 0.02088 -0.18745 -1.18910 -1.01057 1.48520 -1.45386 -0.67467 -0.01470 2.95879 -1.27700 0.57351 -0.92098 -2.09978 -0.07383 -0.00362 -0.09138 0.01025 -0.11440 -0.02194 0.00736 0.04567 -0.03848 0.06443 0.02995 -0.03858 0.00105 -0.00459 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 H 1S 2S 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 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 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 H 1S|2S|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 1.21465 0.76984 1.34379 1.12075 1.19169 0.56280 0.35853 0.41931 0.02367 0.02184 0.03049 1.13254 0.85917 0.97415 0.86412 1.27064 1.04188 1.05840 0.44434 0.27117 0.35215 1.15917 0.83114 0.82816 0.69590 0.97038 1.03298 1.10556 0.12452 0.23731 0.35847 1.17426 0.81419 0.72755 0.71117 0.80191 0.89415 0.96210 0.05723 0.13689 0.24546 1.17441 0.81403 0.75690 0.38521 0.88933 0.80245 0.88909 -0.13030 0.10853 -0.18126 1.17460 0.81391 0.73308 0.79844 0.92610 0.76870 0.82403 0.21874 0.13671 0.12795 1.17454 0.81414 0.79239 0.22187 0.87137 0.83886 0.77532 0.05463 0.03642 0.11021 1.17439 0.81404 0.75218 0.55696 0.91956 0.80342 0.88924 0.16870 0.17363 0.11105 1.17440 0.81407 0.75209 0.55416 0.89867 0.80690 0.90494 0.08514 0.22920 0.21976 1.17424 0.81435 0.72846 0.68500 0.93427 0.93330 0.84502 0.21010 0.20940 0.10201 1.17442 0.81414 0.75610 0.52243 0.89446 0.80044 0.90809 -0.01439 0.20303 0.16697 1.17442 0.81416 0.75625 0.52013 0.91369 0.79637 0.89249 0.13688 0.16523 0.04699 1.17443 0.81418 0.75617 0.53118 0.91000 0.80398 0.88690 0.10797 0.20932 0.04472 0.50294 0.23044 0.51333 0.25606 0.48439 0.19926 0.50775 0.18334 0.51489 0.24294 0.51592 0.25196 0.50796 0.25225 0.50878 0.24382 0.50331 0.23366 0.51583 0.25604 0.51587 0.25574 0.51561 0.25329 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 Br O N C C C C C C C C C C H H H H H H H H H H H H -0.057371 -0.268567 -0.343590 -0.524913 0.491609 -0.522259 0.310250 -0.363177 -0.439320 -0.636146 -0.225690 -0.216612 -0.238843 0.266623 0.230611 0.316348 0.308910 0.242173 0.232121 0.239798 0.247406 0.263028 0.228134 0.228387 0.231091 0.00000 6.43361938e-01 -4.89139974e-01 -8.40366049e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6353 -1.2433 -0.2136 2.0653 -81.4365 -95.1910 -82.9574 0.4470 -4.6901 -7.2740 5.0918 -8.6627 3.5709 0.4470 -4.6901 -7.2740 143.5299 1.5304 93.5516 64.1384 -8.9148 41.1303 58.7455 3.5422 26.1100 3.2372 -3822.3904 -699.0067 -743.2716 -181.2837 -350.9094 -43.8050 -39.4230 -282.6577 -47.6624 -864.9345 -813.9817 -224.1041 -80.6585 -73.8362 -37.9759 0 -530.9533331 3.815E-9 6.473E-6 3.7856323,-6.4405247,2.6548924,0.3323434,-3.4869891,-5.4080441 C01[X(C10H12Br1N1O1)] 0.6433619 -0.48914 -0.0840366 @ 0.000000960 0.000000334 0.000000657 -0.000001932 0.000008186 -0.000003989 -0.000000454 -0.000010117 0.000016874 0.000002815 -0.000003124 -0.000001395 0.000003299 -0.000000614 -0.000014764 0.000012841 -0.000010762 -0.000010838 -0.000003403 -0.000003532 -0.000004249 0.000004961 -0.000008434 0.000024535 -0.000006515 0.000005525 0.000003861 -0.000007910 -0.000002164 -0.000002629 -0.000011990 0.000008624 0.000004156 0.000005098 -0.000003618 0.000011791 0.000003613 0.000005482 -0.000003663 -0.000002858 -0.000001717 -0.000006243 0.000001222 -0.000004340 -0.000004426 0.000003985 0.000005107 -0.000010757 -0.000001600 0.000001716 -0.000004443 -0.000004173 0.000001732 -0.000007289 0.000002294 -0.000002647 0.000002397 0.000002569 0.000006270 -0.000000975 0.000001920 0.000000611 -0.000005352 -0.000004351 0.000000406 -0.000002840 -0.000000542 0.000003814 0.000004528 0.000001180 -0.000000809 0.000005478 -0.000001029 0.000004070 0.000009575 230.01709999999986 AuxInfo=1/0/N:10,13,11,12,8,9,4,6,5,7,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,13.1/rA:25BrO1NCC3CC3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s1;s2s3s6;s5;s5;s6;s8;s9;s11s12;s4;s4;s3;s6;s8;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2097 CBGUSER 000154352 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H12BrNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.01709999999986 0 1 AuxInfo=1/0/N:10,13,11,12,8,9,4,6,5,7,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,13.1/rA:25BrO1NCC3CC3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s1;s2s3s6;s5;s5;s6;s8;s9;s11s12;s4;s4;s3;s6;s8;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20120.inp" -scrdir="/scratch/" chk=000154352-Freq.chk nprocshared=8 mem=21GB #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 000154352 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 79 16 14 12 12 12 12 12 12 12 12 12 12 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 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 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 (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| 0.000125 0.000039 0.081983 0.034457 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.358664e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 709.6854438072 155 355 155 47 47 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 25 25 25 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 0 230.01709999999986 AuxInfo=1/0/N:10,13,11,12,8,9,4,6,5,7,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,13.1/rA:25BrO1NCC3CC3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s1;s2s3s6;s5;s5;s6;s8;s9;s11s12;s4;s4;s3;s6;s8;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.224452 0.000000 3.154275 2.335798 0.000000 4.590785 2.879363 1.475258 0.000000 5.310832 4.009257 2.498921 1.525032 0.000000 2.069382 2.393907 2.514925 3.898444 4.849516 0.000000 3.045067 1.273639 1.369122 2.491813 3.587532 1.540083 0.000000 5.524001 4.165987 3.063322 2.555381 1.418843 4.918048 3.827431 0.000000 6.244731 5.321257 3.632935 2.554768 1.415997 6.081250 4.859206 2.442704 0.000000 2.947660 3.019962 3.550971 4.817796 5.473192 1.535445 2.549569 5.132851 6.797193 0.000000 6.592547 5.542020 4.401426 3.854665 2.457161 6.176446 5.198421 1.411286 2.821989 6.232608 0.000000 7.211685 6.459328 4.819306 3.857532 2.458710 7.141870 6.002974 2.824344 1.414460 7.666157 2.445677 0.000000 7.367175 6.554750 5.132810 4.367799 2.842905 7.185359 6.146544 2.450306 2.449262 7.424732 1.415705 1.413067 0.000000 5.170630 2.361717 2.069324 1.106123 2.183066 4.043964 2.507463 2.897630 3.262228 4.847563 4.219757 4.480870 4.867823 0.000000 4.933607 3.584664 2.118149 1.106765 2.168438 4.492007 3.175911 3.463086 2.629398 5.619945 4.625276 4.041735 4.859012 1.786661 0.000000 2.552139 3.231488 1.024189 2.167159 2.833125 2.654889 2.065110 3.385245 3.746462 3.709846 4.561847 4.840154 5.181119 3.000980 2.563343 0.000000 2.544040 2.662201 3.224682 4.513985 5.661445 1.101724 2.149539 5.863170 6.857389 2.190848 7.172257 8.009881 8.149505 4.538272 4.946293 3.424820 0.000000 5.148424 3.490454 2.883642 2.753390 2.178205 4.253262 3.263144 1.096682 3.435688 4.251609 2.178446 3.921014 3.444271 2.853581 3.820841 3.336245 5.208309 0.000000 6.448098 5.631608 3.887797 2.757300 2.178327 6.391795 5.158564 3.438141 1.097419 7.306934 3.919405 2.178748 3.441881 3.489677 2.365929 3.964181 7.045470 4.343088 0.000000 3.129256 3.453298 3.527308 4.710104 5.059471 2.192786 2.860336 4.510039 6.352696 1.103214 5.455627 7.059967 6.676346 4.857224 5.606938 3.576668 3.109734 3.634415 6.985629 0.000000 3.090137 3.991764 4.483879 5.826865 6.494639 2.184730 3.505911 6.154929 7.781047 1.101924 7.196487 8.633090 8.377895 5.900077 6.563057 4.498355 2.501216 5.289815 8.263168 1.792067 0.000000 3.942365 2.693731 3.915661 4.977624 5.678803 2.153719 2.725464 5.273514 7.068366 1.105256 6.398122 7.947090 7.660368 4.758938 5.834303 4.325451 2.548298 4.288827 7.603005 1.795009 1.796931 0.000000 7.034410 5.992191 5.103860 4.729887 3.448116 6.547832 5.711312 2.175826 3.917792 6.345074 1.095808 3.439082 2.180211 4.985762 5.594209 5.265715 7.577817 2.507053 5.015209 5.470652 7.256804 6.457103 0.000000 8.037778 7.446200 5.732778 4.732103 3.448747 8.104018 6.971401 3.920070 2.178630 8.696178 3.440257 1.095733 2.179081 5.374391 4.720732 5.686589 8.942469 5.016739 2.505697 8.097629 9.644643 9.008118 4.346699 0.000000 8.284543 7.592205 6.197307 5.463462 3.938580 8.171580 7.189786 3.443268 3.443104 8.314859 2.182588 2.180200 1.095676 5.941966 5.934124 6.197559 9.163460 4.349640 4.347577 7.496392 9.235361 8.554404 2.513137 2.512453 0.000000 C10H12BrNO 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 0 230.01709999999986 AuxInfo=1/0/N:10,13,11,12,8,9,4,6,5,7,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,13.1/rA:25BrO1NCC3CC3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s1;s2s3s6;s5;s5;s6;s8;s9;s11s12;s4;s4;s3;s6;s8;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.0106393 0.2537718 0.2370315 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= 5151 NPrTT= 25719 LenC2= 4811 LenP2D= 16369. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 155 RedAO= T EigKep= 1.00D-03 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 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= 154 154 154 154 154 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -530.702243759125 -530.332118629066 0.370125130059 -530.765942799443 -0.433824170377 -530.946585153833 -0.180642354390 -530.950630536220 -0.004045382387 -530.953079556146 -0.002449019926 -530.953183911749 -0.000104355603 -530.953289331601 -0.000105419851 -530.953320642597 -0.000031310997 -530.953326644070 -0.000006001472 -530.953327422649 -0.000000778580 -530.953327467875 -0.000000045225 -530.953327471416 -0.000000003541 -530.953327472297 -0.000000000881 -530.953327472374 -0.000000000078 -530.953327472381 -0.000000000007 -530.953327472 16 5.193919494949e+02 -2.649679060991e+03 8.896483402161e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=75081326. IVT= 93101 IEndB= 93101 NGot= 2818572288 MDV= 2745389093 LenX= 2745389093 LenY= 2745364627 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= 12090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 2818571879 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=74995765. 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= 12090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 77 vectors produced by pass 0 Test12= 6.51D-15 1.28D-09 XBig12= 2.25D+02 6.49D+00. AX will form 77 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.51D-15 1.28D-09 XBig12= 1.15D+02 2.26D+00. 75 vectors produced by pass 2 Test12= 6.51D-15 1.28D-09 XBig12= 3.85D-01 8.38D-02. 75 vectors produced by pass 3 Test12= 6.51D-15 1.28D-09 XBig12= 1.14D-04 1.17D-03. 50 vectors produced by pass 4 Test12= 6.51D-15 1.28D-09 XBig12= 1.18D-08 1.62D-05. 5 vectors produced by pass 5 Test12= 6.51D-15 1.28D-09 XBig12= 1.30D-12 1.02D-07. 2 vectors produced by pass 6 Test12= 6.51D-15 1.28D-09 XBig12= 4.23D-16 2.45D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 359 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.361 -17.095 122.664 -0.267 8.489 113.913 233.287 -42.467 260.864 2.873 21.916 211.281 (Enter /mnt/data/applications/G09/g09/l716.exe) PT794.800S Fri Sep 1 04:45:45 2017 -18.74790 -14.04108 -10.01733 -9.97870 -9.94695 -9.92479 -9.91441 -9.91412 -9.91381 -9.91330 -9.91210 -9.90934 -0.96083 -0.86003 -0.78469 -0.76584 -0.70769 -0.69111 -0.68175 -0.64207 -0.58944 -0.55447 -0.54289 -0.53889 -0.48227 -0.46103 -0.43778 -0.42374 -0.41551 -0.40807 -0.39136 -0.38135 -0.38061 -0.36823 -0.35877 -0.34112 -0.33483 -0.32567 -0.32122 -0.31080 -0.30593 -0.26297 -0.25364 -0.23902 -0.23423 -0.22391 -0.21621 -0.07035 -0.04898 -0.04637 -0.03366 0.02967 0.03572 0.04832 0.07505 0.08871 0.08914 0.10219 0.11149 0.12279 0.12459 0.13095 0.13890 0.14238 0.14974 0.15692 0.16410 0.17160 0.17923 0.18234 0.18729 0.21152 0.22319 0.23823 0.25040 0.25985 0.26895 0.27121 0.28709 0.28998 0.29111 0.29894 0.32012 0.33175 0.33561 0.34780 0.35682 0.36479 0.37216 0.38543 0.39275 0.39607 0.39806 0.40053 0.40482 0.41423 0.42716 0.44427 0.45672 0.45976 0.46841 0.47817 0.48174 0.50050 0.51211 0.53811 0.58438 0.59808 0.60222 0.61816 0.62397 0.65191 0.67936 0.70423 0.71840 0.77096 0.78865 0.80876 0.85031 0.88413 0.89913 0.91299 0.92183 0.95022 0.97034 0.98015 1.01175 1.02918 1.05866 1.07907 1.09264 1.10258 1.13338 1.14921 1.15831 1.17542 1.24354 1.27963 1.32731 1.43736 1.47853 1.68013 6.82262 22.29934 22.38788 22.52154 22.54777 22.55597 22.60235 22.61270 22.65042 22.67359 22.76845 31.47267 41.54396 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 Br O N C C C C C C C C C C H H H H H H H H H H H H -0.057362 -0.268553 -0.343556 -0.524927 0.491507 -0.522198 0.310184 -0.363055 -0.439351 -0.636123 -0.225726 -0.216584 -0.238861 0.266647 0.230608 0.316335 0.308910 0.242117 0.232156 0.239779 0.247401 0.263019 0.228140 0.228390 0.231103 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br O N C C C C C C C C C C -0.057362 -0.268553 -0.027221 -0.027672 0.491507 -0.213288 0.310184 -0.120938 -0.207195 0.114076 0.002414 0.011806 -0.007758 0.00000 5.55380643e-01 -5.60697087e-01 1.93489724e-01 1.55360701e+02 -1.70947515e+01 1.22663961e+02 -2.67480535e-01 8.48858790e+00 1.13913327e+02 -8.7092 -4.4117 -0.0006 -0.0006 -0.0001 0.7605 9.9985 24.3240 40.5583 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 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 8.2380 24.2840 40.5101 41.8807 126.9884 168.5954 220.2028 244.3018 262.8520 286.6829 296.7043 316.6921 379.3423 403.3664 471.0235 561.5034 593.9619 610.4526 618.1317 676.8205 704.6023 706.0765 756.1604 803.8541 853.7573 855.2241 917.8634 963.5871 977.9772 990.4169 996.4298 1003.4111 1026.4025 1039.6801 1066.1750 1085.3134 1101.8417 1173.2423 1187.6448 1190.0678 1214.7157 1231.1121 1251.1050 1283.8834 1321.4987 1353.5558 1385.9793 1387.2804 1442.1417 1463.2015 1471.3079 1472.0330 1486.2185 1503.7683 1594.7364 1598.0421 1615.3770 2992.4104 2996.1891 3050.5129 3082.2171 3097.8584 3115.8755 3117.0938 3123.6008 3135.9255 3147.4252 3164.8212 3504.5440 4.1644 4.8677 6.0810 4.7192 6.2130 3.8187 5.9986 1.3185 2.3913 2.9913 4.3331 4.4775 3.2485 2.7987 3.4432 4.7328 3.4082 3.8447 6.0383 1.2069 3.4640 2.0554 1.8562 3.7856 1.8974 1.6309 1.3995 1.8173 1.3956 6.0634 1.3645 1.7792 2.2052 2.3862 2.0219 1.6839 2.5359 1.0546 1.1127 1.2341 2.5418 1.3069 1.8099 1.3681 1.3138 1.4103 2.1464 1.8298 2.1498 1.0467 1.1813 1.0620 1.9906 1.9334 6.9774 7.3061 6.0472 1.0601 1.0352 1.1018 1.0889 1.0971 1.1006 1.0874 1.0864 1.0912 1.0961 1.1015 1.0780 0.0002 0.0017 0.0059 0.0049 0.0590 0.0640 0.1714 0.0464 0.0973 0.1448 0.2247 0.2646 0.2754 0.2683 0.4501 0.8792 0.7084 0.8441 1.3593 0.3257 1.0133 0.6037 0.6253 1.4413 0.8149 0.7028 0.6947 0.9942 0.7865 3.5043 0.7982 1.0554 1.3688 1.5197 1.3542 1.1686 1.8140 0.8553 0.9247 1.0298 2.2098 1.1670 1.6691 1.3287 1.3519 1.5223 2.4292 2.0748 2.6343 1.3203 1.5067 1.3558 2.5905 2.5759 10.4550 10.9929 9.2972 5.5928 5.4753 6.0410 6.0951 6.2031 6.2958 6.2251 6.2453 6.3224 6.3975 6.5004 7.8004 0.0366 0.4006 3.6292 6.0462 2.9923 1.6905 7.6849 1.2406 4.2026 1.4097 2.7579 8.3464 16.8839 0.4825 14.7506 6.9453 2.2942 80.4570 0.2291 112.9719 9.4160 47.4311 43.8888 5.5465 2.8743 3.1281 2.6098 19.5475 0.0367 0.0765 2.3919 6.2969 10.1034 3.8051 36.7240 22.6968 6.0571 0.0707 1.8687 42.3075 1.7393 17.7689 49.0469 2.1474 8.1372 7.6596 14.3592 8.3762 20.1024 17.6530 33.8004 2.9108 2.2083 252.9646 76.0830 138.9824 4.1031 34.8467 7.9463 9.5517 0.3139 9.9943 20.1549 8.6990 2.3410 11.3169 38.9629 20.7044 49.1868 35 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.04 0.00 0.06 -0.06 0.02 -0.11 0.01 0.03 0.03 0.01 0.04 0.04 0.00 -0.01 0.02 -0.04 0.01 -0.08 -0.03 0.02 -0.05 -0.06 -0.20 0.07 0.08 0.15 -0.05 -0.13 0.11 -0.12 -0.06 -0.23 0.04 0.08 0.11 -0.08 0.02 -0.08 -0.03 0.02 0.05 0.09 0.01 0.09 0.03 0.03 0.03 0.06 -0.03 -0.06 -0.14 -0.12 -0.32 0.13 0.13 0.29 -0.09 -0.15 0.19 -0.05 -0.14 0.11 -0.15 -0.16 0.12 -0.19 -0.11 -0.38 0.08 0.14 0.23 -0.14 0.02 -0.10 -0.05 0.11 -0.03 0.02 -0.06 0.07 0.07 0.00 0.09 -0.03 0.00 0.15 0.02 -0.02 0.06 0.00 -0.04 -0.01 -0.06 -0.03 0.06 0.01 0.06 0.12 -0.02 -0.13 -0.09 0.01 -0.18 0.05 -0.10 0.03 0.02 -0.02 -0.17 -0.20 0.00 -0.09 -0.15 -0.01 0.00 0.15 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