Gaussian 09 GINC-KIMIK2034 CBGUSER 000230109 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 362.09019999999975 0 1 AuxInfo=1/0/N:18,19,15,16,21,22,13,12,9,10,7,8,17,14,20,23,11,1,6,3,4,5,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,22.1,23.1/rA:33BrO1O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s7;s7;s9;s2s8s10;s8;s7;s6s12;s9;s10;s1s13s14;s15;s16s18;s3s6;s20;s21;s4s5s22;s12;s13;s15;s16;s18;s19;s6;s21;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5714.inp" -scrdir="/scratch/" chk=000230109.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 000230109 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 79 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 12 12 13 13 14 15 15 16 16 18 18 19 20 21 21 22 22 17 11 20 23 33 23 14 20 30 8 9 13 11 12 10 15 11 16 14 24 17 25 17 18 26 19 27 19 28 29 21 22 31 23 32 1.9018 1.2008 1.2142 1.3722 0.998 1.2089 1.4228 1.4142 1.0298 1.4303 1.4762 1.383 1.5174 1.3741 1.4301 1.3826 1.5022 1.3803 1.4241 1.1006 1.4047 1.0904 1.4052 1.4122 1.087 1.4121 1.091 1.3915 1.091 1.0895 1.4992 1.3352 1.0958 1.484 1.1014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A48 A49 A50 A51 A52 A53 A54 A55 23 14 14 20 8 8 9 7 7 11 7 7 10 9 9 11 2 2 8 8 8 14 7 7 17 6 6 12 9 9 18 10 10 19 1 1 13 15 15 19 16 16 18 3 3 6 20 20 22 21 21 23 4 4 5 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 33 20 30 30 9 13 13 11 12 12 10 15 15 11 16 16 8 10 10 14 24 24 17 25 25 12 17 17 18 26 26 19 27 27 13 14 14 19 28 28 18 29 29 6 21 21 22 31 31 23 32 32 5 22 22 112.645 124.8255 117.2823 117.8922 108.6991 120.3279 130.973 108.9108 122.2599 128.8293 108.4163 131.0048 120.5789 109.5411 121.0913 129.3676 127.3264 128.2409 104.4327 117.8159 121.1783 121.0058 117.5709 121.6133 120.8158 122.9502 117.6386 119.4112 118.1163 121.5543 120.3294 118.2076 120.988 120.8045 119.697 117.6888 122.6142 121.2715 118.8914 119.8371 120.7344 119.1876 120.078 122.9987 123.7405 113.2608 119.9164 118.2073 121.8764 120.7356 123.2172 116.0472 120.5448 109.464 129.9913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 33 33 20 20 30 30 14 14 30 30 9 9 13 13 8 8 13 13 8 8 9 9 7 7 12 12 7 7 11 11 7 7 15 15 7 7 10 10 9 9 16 16 9 9 11 11 8 8 24 24 7 7 25 25 6 6 12 12 9 9 26 26 10 10 27 27 15 15 28 28 3 3 6 6 20 20 31 31 21 21 32 32 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 14 14 14 14 20 20 20 20 8 8 8 8 9 9 9 9 13 13 13 13 11 11 11 11 12 12 12 12 10 10 10 10 15 15 15 15 11 11 11 11 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 5 22 12 17 12 17 3 21 3 21 11 12 11 12 10 15 10 15 17 25 17 25 2 10 2 10 14 24 14 24 11 16 11 16 18 26 18 26 2 8 2 8 19 27 19 27 6 17 6 17 1 14 1 14 1 13 1 13 19 28 19 28 18 29 18 29 16 29 16 29 22 31 22 31 23 32 23 32 4 5 4 5 -0.0006 179.9981 0.0375 -179.963 -179.9678 0.0317 0.0062 -179.9983 -179.9885 0.007 -0.0069 179.9861 179.9986 -0.0084 0.0021 -179.9932 179.9958 0.0005 0.0067 -179.9912 -179.9864 0.0157 -179.9634 0.0088 0.0442 -179.9836 0.0032 -179.9976 179.9947 -0.006 0.0037 -179.9912 179.9995 0.0047 179.9911 -0.0113 -0.0038 179.9939 179.9643 -0.0076 -0.0415 179.9867 -0.0022 179.9969 -179.9959 0.0032 -179.9974 0.0032 0.0034 -179.996 -179.9998 -0.0003 -0.0019 179.9976 -0.0048 179.9958 179.9947 -0.0047 0.0005 -179.9997 -179.9972 0.0026 -0.001 179.9984 179.9999 -0.0007 0.0019 -179.9975 -179.9978 0.0028 0.0037 -179.9814 -179.9917 0.0231 -179.9881 0.0042 -0.0035 179.9888 -179.9118 0.0866 0.0954 -179.9061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 198 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 33 33 33 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= 12403 NPrTT= 64401 LenC2= 9854 LenP2D= 31642. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 251 RedAO= T EigKep= 1.90D-04 NBF= 251 NBsUse= 251 1.00D-06 EigRej= -1.00D+00 NBFU= 251 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00637 0.00776 0.00978 0.01144 0.01208 0.01314 0.01390 0.01448 0.01449 0.01503 0.01602 0.01679 0.01721 0.01745 0.01811 0.01851 0.01971 0.01984 0.02012 0.02023 0.02060 0.02069 0.02075 0.02128 0.02131 0.02183 0.02185 0.02200 0.02209 0.02946 0.14006 0.15944 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16009 0.16041 0.18279 0.21636 0.22000 0.22045 0.22597 0.22816 0.23066 0.23388 0.24123 0.24513 0.24915 0.25000 0.25000 0.25000 0.25000 0.25000 0.25331 0.28637 0.29172 0.30834 0.32105 0.33557 0.33616 0.33765 0.34152 0.34313 0.34700 0.34707 0.34754 0.34881 0.35156 0.36409 0.37667 0.39184 0.40498 0.41158 0.42415 0.42821 0.43110 0.43733 0.45751 0.47167 0.47320 0.47949 0.48111 0.48863 0.49842 0.50877 0.55968 0.58588 0.80253 0.98979 1.02634 RFO step: Lambda=-4.74582832D-06. 1 2 3 0.00193756 0.00000172 0.00000000 0.00000092 0.00000050 0.00000050 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 A48 A49 A50 A51 A52 A53 A54 A55 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 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 3.72301 2.38235 2.39609 2.64858 1.88169 2.37357 2.66509 2.65268 1.93906 2.69350 2.80564 2.65484 2.85284 2.63955 2.69865 2.65644 2.84381 2.65118 2.70347 2.06409 2.66684 2.06594 2.70293 2.68464 2.07015 2.68112 2.06903 2.67708 2.07049 2.06923 2.82029 2.57225 2.07736 2.79911 2.06891 1.90828 2.23983 2.00826 2.03510 1.90040 2.08711 2.29567 1.89730 2.14089 2.24500 1.88873 2.29756 2.09689 1.90481 2.12308 2.25530 2.22328 2.22636 1.83354 2.07123 2.12807 2.08389 2.05966 2.12998 2.09354 2.14180 2.08290 2.05849 2.06635 2.12135 2.09549 2.06373 2.09908 2.12037 2.04648 2.08771 2.14899 2.11589 2.08378 2.08351 2.10043 2.09491 2.08785 2.16527 2.14987 1.96804 2.11180 2.09378 2.07760 2.10732 2.10750 2.06837 2.13706 1.93207 2.21406 0.00010 3.14147 0.00011 -3.14151 -3.14152 0.00004 -0.00015 -3.14152 3.14148 0.00011 -0.00028 3.14144 3.14142 -0.00004 0.00000 -3.14145 3.14147 0.00001 0.00001 3.14154 -3.14144 0.00009 3.14081 0.00044 -0.00092 -3.14129 0.00004 3.14156 -3.14140 0.00013 0.00028 -3.14142 -3.14143 0.00005 3.14142 -0.00011 -0.00002 -3.14155 -3.14081 -0.00044 0.00090 3.14127 -0.00005 -3.14156 3.14141 -0.00010 3.14156 -0.00001 0.00003 -3.14153 3.14157 0.00002 0.00004 -3.14151 0.00005 -3.14159 -3.14157 -0.00002 -0.00002 -3.14158 3.14152 -0.00004 0.00002 -3.14156 3.14153 -0.00004 0.00002 3.14159 3.14158 -0.00004 0.00013 -3.14145 3.14151 -0.00008 3.14159 0.00000 -0.00001 3.14158 -3.14139 -0.00002 0.00021 3.14157 -0.00009 -0.00106 -0.00024 -0.00043 -0.00009 -0.00040 0.00011 0.00016 -0.00006 0.00021 0.00006 -0.00009 0.00020 -0.00014 0.00023 -0.00003 0.00008 -0.00002 0.00018 0.00000 0.00028 -0.00002 -0.00055 0.00017 0.00000 0.00016 0.00002 -0.00009 0.00001 0.00001 0.00026 0.00005 -0.00001 0.00016 -0.00007 0.00012 0.00011 -0.00015 0.00004 -0.00001 -0.00001 0.00002 0.00001 -0.00009 0.00008 -0.00001 -0.00003 0.00003 0.00003 -0.00008 0.00005 0.00000 0.00003 -0.00003 -0.00002 -0.00004 0.00006 0.00005 -0.00007 0.00002 0.00045 -0.00063 0.00018 0.00000 -0.00002 0.00002 0.00004 -0.00004 0.00000 0.00036 -0.00025 -0.00011 -0.00001 0.00003 -0.00002 0.00002 0.00001 -0.00003 0.00013 -0.00003 -0.00010 0.00006 -0.00006 0.00000 0.00007 -0.00003 -0.00004 0.00012 -0.00005 -0.00006 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00003 0.00003 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00003 -0.00003 0.00002 0.00000 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 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00015 -0.00026 -0.00050 0.00051 -0.00012 -0.00009 -0.00025 0.00054 -0.00015 -0.00008 0.00008 0.00019 0.00072 0.00028 0.00005 0.00016 0.00069 0.00012 -0.00012 -0.00003 0.00038 0.00013 -0.00045 0.00035 0.00015 0.00038 0.00009 0.00009 0.00007 0.00009 0.00097 0.00003 -0.00001 0.00085 -0.00012 0.00048 0.00034 -0.00020 -0.00014 0.00010 -0.00010 -0.00001 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0.00019 0.00001 0.00025 -0.00026 -0.00001 -0.00041 0.00042 0.00040 -0.00051 0.00011 0.00086 -0.00154 0.00068 0.00003 -0.00010 0.00007 0.00020 -0.00008 -0.00012 0.00104 -0.00026 -0.00078 -0.00009 0.00010 -0.00002 0.00004 -0.00001 -0.00003 0.00035 0.00015 -0.00050 0.00018 -0.00050 0.00033 0.00040 0.00015 -0.00055 0.00065 -0.00055 -0.00010 -0.00037 0.00039 -0.00006 0.00002 -0.00008 -0.00001 0.00035 -0.00033 0.00037 -0.00031 0.00108 0.00062 0.00064 0.00018 0.00000 -0.00054 0.00051 -0.00002 -0.00006 0.00015 -0.00062 -0.00041 0.00304 -0.00168 0.00353 -0.00119 -0.00016 0.00012 -0.00071 -0.00044 -0.00108 -0.00069 -0.00062 -0.00023 0.00067 0.00044 0.00009 -0.00014 -0.00305 0.00169 -0.00347 0.00126 0.00021 -0.00008 0.00068 0.00040 0.00010 0.00003 -0.00017 -0.00024 0.00007 -0.00007 -0.00013 -0.00027 -0.00012 0.00002 -0.00006 0.00008 0.00007 -0.00007 0.00029 0.00016 -0.00005 -0.00013 0.00024 0.00016 -0.00009 -0.00001 0.00005 0.00012 -0.00035 -0.00036 0.00032 0.00031 -0.00001 0.00000 0.00001 0.00001 -0.00042 0.00038 -0.00042 0.00038 3.72252 2.38097 2.39537 2.64778 1.88148 2.37289 2.66542 2.65322 1.93889 2.69398 2.80580 2.65457 2.85371 2.63919 2.69922 2.65629 2.84420 2.65104 2.70379 2.06412 2.66750 2.06591 2.70213 2.68506 2.07012 2.68154 2.06907 2.67676 2.07052 2.06926 2.82138 2.57219 2.07730 2.79977 2.06871 1.90924 2.23966 2.00787 2.03566 1.90038 2.08717 2.29563 1.89739 2.14054 2.24525 1.88877 2.29737 2.09704 1.90496 2.12274 2.25549 2.22329 2.22662 1.83328 2.07122 2.12765 2.08431 2.06006 2.12948 2.09365 2.14266 2.08136 2.05916 2.06638 2.12124 2.09556 2.06394 2.09899 2.12026 2.04752 2.08745 2.14821 2.11581 2.08389 2.08349 2.10047 2.09490 2.08782 2.16563 2.15002 1.96754 2.11198 2.09327 2.07793 2.10772 2.10765 2.06782 2.13771 1.93152 2.21396 -0.00027 -3.14132 0.00005 -3.14150 3.14159 0.00004 0.00020 3.14133 -3.14133 -0.00020 0.00079 -3.14112 -3.14113 0.00014 0.00000 3.14120 -3.14121 -0.00001 -0.00005 -3.14150 3.14112 -0.00032 -3.13933 -0.00124 0.00261 3.14070 -0.00012 -3.14150 3.14108 -0.00031 -0.00080 3.14107 3.14114 -0.00018 -3.14109 0.00033 0.00007 3.14149 3.13933 0.00125 -0.00257 -3.14066 0.00016 3.14154 -3.14109 0.00029 -3.14153 0.00002 -0.00014 3.14141 -3.14154 -0.00005 -0.00009 3.14140 -0.00008 -3.14157 3.14156 0.00006 0.00005 3.14154 -3.14137 0.00012 -0.00004 3.14150 -3.14142 0.00012 -0.00007 3.14158 -3.14156 0.00009 -0.00022 3.14137 -3.14136 0.00023 3.14158 -0.00001 -0.00001 3.14159 3.14138 0.00035 -0.00022 -3.14124 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001056 0.000139 0.006028 0.001937 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.796078e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 12 12 13 13 14 15 15 16 16 18 18 19 20 21 21 22 22 17 11 20 23 33 23 14 20 30 8 9 13 11 12 10 15 11 16 14 24 17 25 17 18 26 19 27 19 28 29 21 22 31 23 32 1.9701 1.2607 1.268 1.4016 0.9957 1.256 1.4103 1.4037 1.0261 1.4253 1.4847 1.4049 1.5097 1.3968 1.4281 1.4057 1.5049 1.4029 1.4306 1.0923 1.4112 1.0932 1.4303 1.4206 1.0955 1.4188 1.0949 1.4166 1.0957 1.095 1.4924 1.3612 1.0993 1.4812 1.0948 -DE/DX = -0.0001|-DE/DX = -0.0011|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001 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 A48 A49 A50 A51 A52 A53 A54 A55 23 14 14 20 8 8 9 7 7 11 7 7 10 9 9 11 2 2 8 8 8 14 7 7 17 6 6 12 9 9 18 10 10 19 1 1 13 15 15 19 16 16 18 3 3 6 20 20 22 21 21 23 4 4 5 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 33 20 30 30 9 13 13 11 12 12 10 15 15 11 16 16 8 10 10 14 24 24 17 25 25 12 17 17 18 26 26 19 27 27 13 14 14 19 28 28 18 29 29 6 21 21 22 31 31 23 32 32 5 22 22 109.3364 128.333 115.0646 116.6024 108.8849 119.5828 131.5323 108.7071 122.6639 128.6291 108.2165 131.6407 120.1427 109.1374 121.6434 129.2192 127.3847 127.5613 105.054 118.6727 121.9292 119.398 118.0098 122.0391 119.9511 122.7159 119.3415 117.9426 118.3933 121.5441 120.0626 118.2433 120.2683 121.4884 117.2549 119.6169 123.1283 121.2318 119.3919 119.3763 120.3456 120.0293 119.6251 124.0611 123.1783 112.7606 120.9975 119.9646 119.0379 120.7403 120.7506 118.5091 122.4443 110.6996 126.856 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 33 33 20 20 30 30 14 14 30 30 9 9 13 13 8 8 13 13 8 8 9 9 7 7 12 12 7 7 11 11 7 7 15 15 7 7 10 10 9 9 16 16 9 9 11 11 8 8 24 24 7 7 25 25 6 6 12 12 9 9 26 26 10 10 27 27 15 15 28 28 3 3 6 6 20 20 31 31 21 21 32 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 23 23 14 14 14 14 20 20 20 20 8 8 8 8 9 9 9 9 13 13 13 13 11 11 11 11 12 12 12 12 10 10 10 10 15 15 15 15 11 11 11 11 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 5 22 12 17 12 17 3 21 3 21 11 12 11 12 10 15 10 15 17 25 17 25 2 10 2 10 14 24 14 24 11 16 11 16 18 26 18 26 2 8 2 8 19 27 19 27 6 17 6 17 1 14 1 14 1 13 1 13 19 28 19 28 18 29 18 29 16 29 16 29 22 31 22 31 23 32 23 32 4 5 4 0.0057 -180.0068 0.0064 -179.9954 180.0043 0.0025 -0.0085 180.004 -180.0064 0.0061 -0.0163 -180.0087 -180.0099 -0.0023 0.0002 180.008 -180.0072 0.0005 0.0007 -180.0028 180.0088 0.0053 -180.0447 0.0252 -0.0529 180.0171 0.0021 -180.0017 180.0113 0.0075 0.0161 180.0098 180.0094 0.0031 -180.0096 -0.0063 -0.0011 180.0022 180.0449 -0.0252 0.0517 -180.0184 -0.003 180.0016 -180.0105 -0.006 -180.0021 -0.0003 0.0016 180.0034 -180.0012 0.0011 0.0022 180.0045 0.0028 -179.9996 180.0011 -0.0013 -0.0009 180.001 -180.0042 -0.0023 0.0009 180.002 -180.0037 -0.0026 0.0011 179.9999 -180.0009 -0.002 0.0074 180.008 -180.005 -0.0044 179.9998 -0.0001 -0.0008 179.9993 180.0118 -0.0014 0.0118 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 362.09019999999975 AuxInfo=1/0/N:18,19,15,16,21,22,13,12,9,10,7,8,17,14,20,23,11,1,6,3,4,5,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,22.1,23.1/rA:33BrO1O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s7;s7;s9;s2s8s10;s8;s7;s6s12;s9;s10;s1s13s14;s15;s16s18;s3s6;s20;s21;s4s5s22;s12;s13;s15;s16;s18;s19;s6;s21;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.057820 0.000000 5.268092 4.904072 0.000000 8.416536 9.764061 4.983499 0.000000 7.043487 10.051209 5.167632 2.242850 0.000000 2.979223 5.560726 2.311867 5.988314 5.236244 0.000000 4.147817 3.558844 5.200280 9.979748 9.455760 4.222879 0.000000 4.656524 2.440077 4.099003 9.036145 8.792183 3.723632 1.430264 0.000000 5.470948 3.559062 6.440922 11.327559 10.899887 5.678358 1.476177 2.361891 0.000000 6.500504 2.435496 6.334618 11.315990 11.171720 6.095040 2.357537 2.386501 1.430057 0.000000 6.155008 1.200793 4.970164 9.947033 9.963840 5.101190 2.398924 1.517380 2.395589 1.502222 0.000000 4.181211 3.109214 2.770299 7.670020 7.436667 2.501290 2.455997 1.374121 3.675403 3.736055 2.608703 0.000000 2.869990 4.815226 5.287330 9.708629 8.888073 3.733244 1.382976 2.440465 2.601726 3.714934 3.712007 2.862221 0.000000 2.841666 4.507617 2.891921 7.279583 6.653321 1.422809 2.802500 2.396333 4.255557 4.723303 3.860264 1.424065 2.464873 0.000000 6.050286 4.814990 7.755063 12.580106 12.021389 6.786420 2.601746 3.718551 1.382634 2.443048 3.706679 4.985347 3.290176 5.378921 0.000000 7.815031 3.123437 7.572262 12.552122 12.501252 7.465443 3.671176 3.745571 2.447215 1.380277 2.606191 5.068982 4.979467 6.101521 2.846228 0.000000 1.901787 5.167825 4.282313 8.404767 7.497048 2.419512 2.384127 2.755358 3.817671 4.685885 4.254076 2.442957 1.404687 1.405228 4.667924 6.036129 0.000000 7.461200 5.182583 8.803741 13.717775 13.284197 8.052791 3.829922 4.704874 2.397186 2.775714 4.260827 6.052838 4.677510 6.631811 1.412244 2.436919 6.033281 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2.427670 2.798425 4.286246 6.113017 4.744328 6.722218 1.420649 2.459823 6.105178 0.000000 8.327133 4.556961 8.890873 13.937887 13.551492 8.415985 4.284428 4.756073 2.823747 2.421787 3.871906 6.148756 5.434738 7.022519 2.472278 1.418787 6.679220 1.416647 0.000000 4.489291 5.757086 1.267954 4.851227 4.426116 1.403737 5.279623 4.447467 6.668326 6.816853 5.582991 3.055875 5.023065 2.532819 7.916642 8.151683 3.795288 9.095752 9.203256 0.000000 4.979922 7.236237 2.430270 3.646524 2.935007 2.412230 6.622185 5.899012 8.053205 8.282172 7.072464 4.519900 6.174537 3.783991 9.247454 9.629420 4.829469 10.477591 10.651523 1.492433 0.000000 6.339153 7.892066 2.889251 2.371932 2.450210 3.680502 7.763700 6.894101 9.148709 9.231039 7.918060 5.497351 7.437597 4.983374 10.400654 10.529041 6.128487 11.575217 11.637809 2.484464 1.361175 0.000000 7.155621 9.372115 4.369655 1.401568 1.256040 4.879973 9.086548 8.299644 10.505363 10.659151 9.373605 6.905421 8.633279 6.254725 11.715735 11.974485 7.268834 12.932375 13.054175 3.853437 2.471436 1.481228 0.000000 5.136486 3.000195 2.164338 7.231229 7.162778 2.739108 3.471583 2.181245 4.545834 4.310373 2.927795 1.092269 3.965391 2.184903 5.929515 5.551590 3.443971 6.883400 6.732014 2.758418 4.243194 4.997923 6.462764 0.000000 2.970203 5.790707 6.449232 10.641689 9.477879 4.625962 2.190534 3.452651 2.974989 4.297579 4.575744 3.966089 1.093249 3.478806 3.217114 5.445951 2.174240 4.632720 5.571823 5.953954 6.995936 8.302138 9.419246 5.058310 0.000000 5.693315 5.794073 8.296835 12.948469 12.012936 6.939874 2.970555 4.296167 2.188011 3.459880 4.577594 5.445771 3.209095 5.593917 1.095476 3.965424 4.615765 2.185759 3.460436 8.116022 9.351615 10.577267 11.819480 6.431527 2.724125 0.000000 8.736570 2.991567 7.891392 12.939474 12.908085 8.006920 4.528475 4.302126 3.461689 2.171523 2.914668 5.531207 5.912197 6.733759 3.964837 1.094883 6.849862 3.460315 2.198749 8.482044 9.974010 10.763375 12.232816 5.771110 6.424209 5.060247 0.000000 8.162683 6.337053 10.008024 14.910286 14.200867 9.040362 4.794747 5.774342 3.420792 3.894025 5.380675 7.126691 5.496186 7.638108 2.178659 3.447110 6.895017 1.095658 2.174894 10.065634 11.415926 12.549764 13.881283 7.936002 5.197325 2.507159 4.361653 0.000000 9.412051 5.310916 9.865790 14.928136 14.604111 9.485001 5.377982 5.794843 3.918593 3.419051 4.793629 7.178438 6.524220 8.097911 3.457561 2.183321 7.774209 2.177037 1.094989 10.233911 11.693571 12.648801 14.078129 7.701556 6.623780 4.354343 2.538694 2.495395 0.000000 2.522353 6.514953 3.239582 6.085976 4.839992 1.026104 4.759205 4.498014 6.243877 6.822133 5.936126 3.377175 3.975295 2.065905 7.257519 8.224261 2.565590 8.593226 9.018165 2.076864 2.483355 3.843753 4.801296 3.747271 4.649312 7.181287 8.799312 9.431581 10.104068 0.000000 4.486239 7.943418 3.396590 4.032552 2.625468 2.607108 6.844584 6.331249 8.317657 8.720476 7.630797 5.016392 6.178396 4.008422 9.411497 10.102381 4.774976 10.711527 11.023091 2.252699 1.099290 2.124578 2.670173 4.951381 6.867650 9.387474 10.545188 11.590083 12.091335 2.219970 0.000000 7.002677 7.476845 2.599494 2.523448 3.386938 4.081129 7.851702 6.823352 9.156060 9.067970 7.672172 5.450655 7.720010 5.221658 10.471618 10.299414 6.505132 11.560849 11.489713 2.710768 2.139008 1.094820 2.222771 4.759321 8.664332 10.758577 10.425037 12.576803 12.458908 4.480900 3.105215 0.000000 9.098858 10.978463 6.025244 0.995748 2.408127 6.826875 10.991424 10.129674 12.386140 12.452845 11.108464 8.733363 10.588806 8.182291 13.626959 13.730698 9.232639 14.813151 14.865656 5.718385 4.414938 3.238952 1.969802 8.180678 11.387077 13.764531 13.909046 15.782424 15.866541 6.770426 4.616208 3.509771 0.000000 0.3640269 0.0903154 0.0723623 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= 232 232 232 232 232 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 12403 NPrTT= 64401 LenC2= 9794 LenP2D= 31406. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 251 RedAO= T EigKep= 1.97D-04 NBF= 251 NBsUse= 251 1.00D-06 EigRej= -1.00D+00 NBFU= 251 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= 231 231 231 231 231 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1021.16138631075 -1020.40422108842 0.757165222331 -1021.00215431302 -0.597933224597 -1019.52166157861 1.480492734411 -1021.51199943653 -1.990337857923 -1021.54328924659 -0.031289810059 -1021.56933264880 -0.026043402205 -1021.57170378514 -0.002371136347 -1021.57227771832 -0.000573933176 -1021.57233543578 -0.000057717461 -1021.57235961104 -0.000024175258 -1021.57236367093 -0.000004059896 -1021.57236559679 -0.000001925857 -1021.57236591077 -0.000000313979 -1021.57236598378 -0.000000073005 -1021.57236598773 -0.000000003956 -1021.57236598887 -0.000000001141 -1021.57236598898 -0.000000000102 -1021.57236598898 -0.000000000001 -1021.57236599 19 1.009091052595e+03 -5.634613910658e+03 1.976434839687e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=508329760. IVT= 210631 IEndB= 210631 NGot= 939524096 MDV= 439195715 LenX= 439195715 LenY= 439132273 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= 31626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 7.28235554e-01 1.50601748e+00 1.89657177e-03 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 35 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.005475071 0.026705256 0.000013166 -0.019576907 -0.086272248 -0.000071621 0.015947039 -0.071762709 0.000007788 -0.013435337 -0.030500723 0.000053278 -0.018617151 0.070678465 -0.000118981 -0.000797254 -0.009912937 -0.000012554 0.005255365 -0.017047500 -0.000006080 0.018763236 0.005867729 0.000029754 -0.012554102 -0.010634810 -0.000012416 -0.009769321 0.009902941 0.000022398 0.014459492 0.082226185 0.000035879 -0.013294207 -0.011294073 -0.000020449 -0.000815382 0.011707419 0.000000740 -0.023324537 -0.004447556 -0.000001246 0.006814772 0.007661870 0.000001750 0.009218215 -0.009891789 -0.000005018 0.009343874 -0.003260227 -0.000005092 0.005282690 0.015020351 0.000008371 0.007444170 -0.014079461 -0.000004529 -0.016796630 0.068511249 0.000004649 0.025279364 0.015244885 -0.000024864 -0.021032230 -0.016130793 -0.000009091 0.021580977 -0.045794878 0.000082190 0.002303622 0.007053326 0.000008858 -0.000053140 0.002584944 0.000005338 0.000077318 0.005710338 0.000005918 -0.000410043 -0.002917169 -0.000001975 0.003144683 0.001252255 0.000002608 0.003986663 -0.000800025 0.000000672 0.003265313 -0.004440072 0.000001565 -0.004078348 0.000868518 0.000005140 0.002803843 0.005430605 0.000010559 0.005059022 0.002760635 -0.000006702 0.086272248 0.020082038 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1021.59226225837 -1021.59282653446 -0.000564276096 -1021.59278512328 0.000041411179 -1021.59283674149 -0.000051618203 -1021.59283794750 -0.000001206018 -1021.59283842524 -0.000000477740 -1021.59283848547 -0.000000060225 -1021.59283849239 -0.000000006916 -1021.59283849284 -0.000000000450 -1021.59283849295 -0.000000000113 -1021.59283849300 -0.000000000049 -1021.59283849 11 1.007970097831e+03 -5.596754201389e+03 1.958094443369e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=508329760. IVT= 210631 IEndB= 210631 NGot= 939524096 MDV= 439195715 LenX= 439195715 LenY= 439132273 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= 31626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.824258 -18.779546 -18.771323 -18.762732 -14.073773 -10.053613 -10.034814 -10.002127 -9.995473 -9.995127 -9.953159 -9.948686 -9.947789 -9.947190 -9.942877 -9.935867 -9.935279 -9.934376 -9.933027 -9.931529 -9.929655 -9.929393 -1.028446 -0.977408 -0.961936 -0.948455 -0.897654 -0.836293 -0.808674 -0.781688 -0.760785 -0.742092 -0.718403 -0.699944 -0.687827 -0.651186 -0.626372 -0.609891 -0.574415 -0.571797 -0.545910 -0.534965 -0.525320 -0.497773 -0.495124 -0.472204 -0.455855 -0.441335 -0.434226 -0.426973 -0.419589 -0.418796 -0.415280 -0.412088 -0.409595 -0.402228 -0.397269 -0.393249 -0.380261 -0.369830 -0.366107 -0.362337 -0.347585 -0.346478 -0.339514 -0.334282 -0.323523 -0.310563 -0.304207 -0.291306 -0.290183 -0.270561 -0.258597 -0.252412 -0.249772 -0.249611 -0.232140 -0.217097 -0.212806 -0.138146 -0.128141 -0.085515 -0.077896 -0.057488 -0.040656 -0.016951 -0.002296 0.011064 0.025772 0.030013 0.036058 0.039303 0.059434 0.080233 0.091554 0.096553 0.109189 0.109404 0.114000 0.115871 0.121605 0.133869 0.140193 0.145297 0.149138 0.156678 0.169913 0.178294 0.186351 0.189664 0.193313 0.199654 0.217375 0.233032 0.237075 0.239607 0.244063 0.249423 0.257173 0.260356 0.263499 0.272536 0.278034 0.280149 0.284515 0.291755 0.293265 0.299919 0.308693 0.310964 0.315787 0.330083 0.331167 0.339714 0.339964 0.341033 0.344406 0.353994 0.354559 0.358048 0.361945 0.367497 0.372607 0.377185 0.377497 0.381668 0.385869 0.395479 0.397176 0.400761 0.420656 0.425373 0.428988 0.438447 0.445117 0.449164 0.460985 0.464807 0.476836 0.479865 0.481554 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6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.21547 0.79160 1.27358 1.02400 1.36099 0.44790 0.24914 0.55217 0.01869 0.00953 0.01884 1.13256 0.85910 0.98124 0.86406 1.33776 1.07432 0.94371 0.39339 0.21372 0.34059 1.13253 0.85916 0.97501 0.86383 1.30713 1.04662 1.02063 0.43575 0.22446 0.37985 1.13238 0.85935 0.95633 0.89269 1.01097 1.16784 1.26019 0.22298 0.39669 0.51593 1.13255 0.85915 0.97844 0.85326 1.27950 1.07023 1.02003 0.43049 0.24161 0.37723 1.15915 0.83106 0.82453 0.76278 0.96933 1.00372 1.14495 0.14092 0.16606 0.47639 1.17433 0.81371 0.75351 0.45844 0.91137 0.92729 0.77430 -0.10588 -0.21524 0.21664 1.17431 0.81366 0.74761 0.50052 0.93105 0.90531 0.78283 -0.12630 -0.22731 0.23774 1.17434 0.81373 0.75390 0.45094 0.91264 0.92680 0.76786 -0.11159 -0.18450 0.21636 1.17432 0.81373 0.75004 0.47282 0.91894 0.91140 0.78716 -0.03036 -0.25327 0.23476 1.17460 0.81362 0.78912 0.35118 0.92332 0.87247 0.68042 0.42320 0.10882 0.17626 1.17433 0.81386 0.75035 0.63156 0.93752 0.94670 0.73968 0.11315 0.22946 0.20058 1.17433 0.81397 0.74950 0.54900 0.89885 0.95463 0.77833 0.11310 0.12835 0.21609 1.17434 0.81403 0.76106 0.29283 0.82300 0.93397 0.82522 -0.08687 -0.43324 0.18780 1.17436 0.81403 0.74997 0.56000 0.91279 0.94521 0.76118 0.03411 0.20182 0.23903 1.17439 0.81398 0.75491 0.58259 0.91744 0.96245 0.72786 0.06322 0.20544 0.21240 1.17450 0.81386 0.73577 0.78570 0.90474 0.77398 0.84579 0.28244 -0.04092 0.28775 1.17445 0.81410 0.75950 0.52687 0.93144 0.92410 0.73478 0.09179 0.02272 0.23754 1.17442 0.81415 0.75605 0.53096 0.93817 0.91144 0.75172 0.12430 -0.01566 0.24404 1.17452 0.81411 0.79231 0.21962 0.90040 0.84284 0.75301 0.07336 0.03449 0.16155 1.17444 0.81396 0.76258 0.55769 0.90736 0.95600 0.72990 0.04417 0.10951 0.23551 1.17442 0.81406 0.76453 0.52829 0.88958 0.97672 0.73271 0.00345 0.11661 0.20736 1.17465 0.81399 0.80828 0.23217 0.89209 0.81977 0.72887 0.12338 0.06226 0.17546 0.49809 0.14295 0.51160 0.22227 0.51526 0.23728 0.51192 0.20571 0.51488 0.25138 0.51458 0.24651 0.48722 0.20264 0.50785 0.24210 0.50233 0.20553 0.47228 0.14351 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 29 30 31 32 33 Br O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H 0.038094 -0.140429 -0.244963 -0.415350 -0.242492 -0.478891 0.291531 0.260565 0.279530 0.220457 -0.313014 -0.537197 -0.376151 0.707854 -0.392486 -0.414682 -0.563594 -0.217298 -0.229579 0.233783 -0.291126 -0.207743 0.169077 0.358961 0.266122 0.247461 0.282365 0.233746 0.238903 0.310143 0.250049 0.292144 0.384214 0.00000 8.87357754e-01 1.68044644e+00 5.36801744e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2554 4.2713 0.0014 4.8302 -103.9430 -148.2514 -144.3978 9.8456 0.0044 0.0027 28.2544 -16.0540 -12.2004 9.8456 0.0044 0.0027 63.6318 -43.6581 -0.2235 46.2697 -93.2508 -0.0314 -7.3590 -38.2177 -0.0539 0.0197 -10595.1919 -2550.4072 -156.4205 797.4142 0.1964 110.4645 -0.3567 -0.1175 -0.4198 -2799.7460 -2472.4151 -463.4882 -0.1166 0.0033 27.4317 0 -1021.5928385 9.42E-9 2.382E-4 21.0064674,-11.9357416,-9.0707258,7.3199758,0.0032855,0.0019716 C01 [X(C17H10Br1N1O4)] 0.8873578 1.6804464 0.0005368 @ -0.000101527 -0.000158485 -0.000000949 0.000207892 0.001035835 -0.000055820 -0.000128954 0.000210052 0.000010495 0.000218974 0.000416092 -0.000007571 0.000200490 -0.000355395 -0.000009560 -0.000154443 0.000493069 0.000007908 0.000024844 0.000333688 0.000003658 -0.000353557 -0.000144501 -0.000063356 0.000125749 0.000216237 0.000004350 0.000013463 -0.000276522 -0.000061136 -0.000130487 -0.001223622 0.000170426 0.000248623 -0.000008881 -0.000005356 0.000246027 -0.000244616 0.000004605 0.000442165 0.000136006 0.000002600 -0.000172932 0.000060246 0.000005484 -0.000101906 0.000020427 -0.000008308 -0.000683619 0.000004796 0.000001112 0.000153066 -0.000137967 0.000000560 0.000091982 0.000157581 0.000003504 0.000328648 -0.000430946 -0.000025810 -0.000210768 0.000047037 0.000005929 0.000103931 -0.000060890 -0.000007939 -0.000646535 0.000037802 0.000025228 0.000043896 -0.000024799 -0.000000516 0.000033447 -0.000036826 -0.000001142 -0.000017694 -0.000004501 -0.000001106 -0.000020090 -0.000019510 0.000000207 0.000023472 -0.000012149 -0.000001388 0.000021066 0.000013295 0.000001309 0.000116911 -0.000019410 0.000001634 0.000030830 -0.000004412 0.000000695 -0.000015860 0.000072891 0.000000651 0.000062899 -0.000091621 -0.000000396 362.09019999999975 AuxInfo=1/0/N:18,19,15,16,21,22,13,12,9,10,7,8,17,14,20,23,11,1,6,3,4,5,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,22.1,23.1/rA:33BrO1O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s7;s7;s9;s2s8s10;s8;s7;s6s12;s9;s10;s1s13s14;s15;s16s18;s3s6;s20;s21;s4s5s22;s12;s13;s15;s16;s18;s19;s6;s21;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000230109 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C17H10BrNO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 362.09019999999975 0 1 AuxInfo=1/0/N:18,19,15,16,21,22,13,12,9,10,7,8,17,14,20,23,11,1,6,3,4,5,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,22.1,23.1/rA:33BrO1O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s7;s7;s9;s2s8s10;s8;s7;s6s12;s9;s10;s1s13s14;s15;s16s18;s3s6;s20;s21;s4s5s22;s12;s13;s15;s16;s18;s19;s6;s21;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6204.inp" -scrdir="/scratch/" chk=000230109-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 000230109 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 79 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001229 0.000239 0.008334 0.002909 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.144435e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1609.0968296243 251 587 251 79 79 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 33 33 33 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 0 0 0 0 0 362.09019999999975 AuxInfo=1/0/N:18,19,15,16,21,22,13,12,9,10,7,8,17,14,20,23,11,1,6,3,4,5,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,22.1,23.1/rA:33BrO1O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s7;s7;s9;s2s8s10;s8;s7;s6s12;s9;s10;s1s13s14;s15;s16s18;s3s6;s20;s21;s4s5s22;s12;s13;s15;s16;s18;s19;s6;s21;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.187447 0.000000 5.478041 5.002830 0.000000 8.500551 9.999023 5.069217 0.000000 6.946424 10.140840 5.197589 2.330429 0.000000 3.132551 5.581709 2.360491 6.035933 5.172859 0.000000 4.217872 3.604986 5.344299 10.130141 9.434333 4.262076 0.000000 4.741291 2.485861 4.238693 9.218518 8.811571 3.743673 1.425340 0.000000 5.536765 3.609935 6.589722 11.501873 10.895483 5.723840 1.484683 2.367648 0.000000 6.575086 2.483357 6.469291 11.520322 11.201256 6.124465 2.359927 2.392459 1.428064 0.000000 6.229445 1.260685 5.088079 10.157194 10.007452 5.105640 2.385570 1.509659 2.390211 1.504878 0.000000 4.279188 3.148352 2.890603 7.825293 7.444434 2.493298 2.476211 1.396788 3.705941 3.763080 2.619708 0.000000 2.901637 4.873955 5.419615 9.800120 8.803851 3.765827 1.404877 2.445894 2.635130 3.740818 3.715822 2.873127 0.000000 2.951696 4.558884 2.989125 7.354798 6.583090 1.410304 2.853008 2.432124 4.313851 4.770953 3.883492 1.430614 2.498747 0.000000 6.120586 4.882028 7.931557 12.767057 12.022469 6.864711 2.637021 3.748427 1.405727 2.455923 3.722685 5.041049 3.350222 5.465666 0.000000 7.911708 3.161681 7.714206 12.782713 12.557686 7.513907 3.700226 3.771827 2.471800 1.402942 2.627309 5.113632 5.034238 6.170377 2.870062 0.000000 1.970134 5.223359 4.404551 8.472622 7.399970 2.451881 2.414003 2.771295 3.856416 4.717160 4.263789 2.451569 1.411232 1.430331 4.733769 6.093537 0.000000 7.540311 5.247810 8.979148 13.925458 13.304403 8.131910 3.870086 4.740487 2.427670 2.798425 4.286246 6.113017 4.744327 6.722217 1.420648 2.459823 6.105178 0.000000 8.327134 4.556961 8.890874 13.937887 13.551491 8.415985 4.284429 4.756073 2.823748 2.421788 3.871906 6.148756 5.434738 7.022519 2.472278 1.418787 6.679220 1.416648 0.000000 4.489290 5.757086 1.267954 4.851228 4.426116 1.403737 5.279623 4.447467 6.668327 6.816853 5.582991 3.055875 5.023065 2.532820 7.916642 8.151683 3.795288 9.095752 9.203256 0.000000 4.979922 7.236237 2.430270 3.646524 2.935006 2.412230 6.622185 5.899013 8.053205 8.282172 7.072465 4.519900 6.174538 3.783992 9.247455 9.629420 4.829470 10.477591 10.651523 1.492433 0.000000 6.339152 7.892067 2.889251 2.371932 2.450210 3.680502 7.763700 6.894102 9.148710 9.231039 7.918060 5.497352 7.437597 4.983375 10.400655 10.529042 6.128487 11.575217 11.637810 2.484464 1.361175 0.000000 7.155621 9.372115 4.369654 1.401569 1.256040 4.879973 9.086548 8.299645 10.505363 10.659150 9.373605 6.905420 8.633280 6.254725 11.715735 11.974485 7.268834 12.932375 13.054175 3.853437 2.471435 1.481227 0.000000 5.136486 3.000195 2.164338 7.231230 7.162778 2.739108 3.471583 2.181245 4.545834 4.310373 2.927795 1.092268 3.965391 2.184903 5.929515 5.551590 3.443971 6.883400 6.732014 2.758417 4.243194 4.997923 6.462764 0.000000 2.970203 5.790707 6.449233 10.641690 9.477879 4.625963 2.190534 3.452651 2.974989 4.297578 4.575745 3.966090 1.093250 3.478806 3.217114 5.445950 2.174240 4.632720 5.571824 5.953954 6.995937 8.302139 9.419246 5.058310 0.000000 5.693315 5.794072 8.296835 12.948469 12.012936 6.939874 2.970555 4.296166 2.188010 3.459879 4.577593 5.445770 3.209094 5.593917 1.095476 3.965423 4.615764 2.185758 3.460436 8.116022 9.351615 10.577267 11.819479 6.431526 2.724124 0.000000 8.736571 2.991567 7.891392 12.939474 12.908085 8.006920 4.528475 4.302127 3.461689 2.171523 2.914668 5.531207 5.912197 6.733759 3.964837 1.094883 6.849862 3.460315 2.198749 8.482044 9.974010 10.763376 12.232816 5.771110 6.424210 5.060246 0.000000 8.162683 6.337053 10.008024 14.910286 14.200866 9.040362 4.794748 5.774341 3.420792 3.894025 5.380675 7.126691 5.496186 7.638108 2.178659 3.447110 6.895016 1.095659 2.174894 10.065634 11.415927 12.549764 13.881283 7.936002 5.197325 2.507159 4.361653 0.000000 9.412051 5.310916 9.865790 14.928136 14.604111 9.485002 5.377983 5.794843 3.918593 3.419051 4.793628 7.178438 6.524220 8.097911 3.457561 2.183321 7.774209 2.177037 1.094989 10.233911 11.693571 12.648801 14.078129 7.701556 6.623780 4.354343 2.538694 2.495396 0.000000 2.522353 6.514953 3.239582 6.085976 4.839992 1.026104 4.759205 4.498014 6.243877 6.822133 5.936126 3.377175 3.975295 2.065904 7.257519 8.224261 2.565590 8.593225 9.018165 2.076864 2.483356 3.843754 4.801295 3.747271 4.649312 7.181286 8.799312 9.431581 10.104068 0.000000 4.486239 7.943418 3.396591 4.032553 2.625467 2.607108 6.844584 6.331250 8.317657 8.720476 7.630798 5.016392 6.178396 4.008422 9.411497 10.102382 4.774976 10.711527 11.023092 2.252699 1.099290 2.124578 2.670173 4.951381 6.867650 9.387474 10.545189 11.590084 12.091335 2.219970 0.000000 7.002676 7.476844 2.599493 2.523449 3.386938 4.081128 7.851701 6.823352 9.156059 9.067969 7.672172 5.450654 7.720010 5.221658 10.471617 10.299413 6.505131 11.560848 11.489713 2.710768 2.139007 1.094820 2.222772 4.759320 8.664332 10.758576 10.425036 12.576803 12.458908 4.480900 3.105215 0.000000 9.098858 10.978463 6.025243 0.995747 2.408127 6.826874 10.991423 10.129674 12.386139 12.452844 11.108464 8.733363 10.588806 8.182291 13.626959 13.730698 9.232639 14.813150 14.865656 5.718385 4.414937 3.238951 1.969802 8.180677 11.387077 13.764531 13.909045 15.782424 15.866541 6.770426 4.616207 3.509771 0.000000 C17H10BrNO4 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 0 0 0 0 0 362.09019999999975 AuxInfo=1/0/N:18,19,15,16,21,22,13,12,9,10,7,8,17,14,20,23,11,1,6,3,4,5,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,22.1,23.1/rA:33BrO1O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s7;s7;s9;s2s8s10;s8;s7;s6s12;s9;s10;s1s13s14;s15;s16s18;s3s6;s20;s21;s4s5s22;s12;s13;s15;s16;s18;s19;s6;s21;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3640269 0.0903154 0.0723623 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= 12403 NPrTT= 64401 LenC2= 9794 LenP2D= 31406. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 251 RedAO= T EigKep= 1.97D-04 NBF= 251 NBsUse= 251 1.00D-06 EigRej= -1.00D+00 NBFU= 251 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= 231 231 231 231 231 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1021.18335906730 -1020.23784838324 0.945510684066 -1020.94723489535 -0.709386512115 -1019.35035021049 1.596884684868 -1021.53296589037 -2.182615679884 -1021.55974467320 -0.026778782833 -1021.58889731162 -0.029152638413 -1021.59180058892 -0.002903277306 -1021.59271112270 -0.000910533776 -1021.59278909147 -0.000077968771 -1021.59282565337 -0.000036561899 -1021.59283519266 -0.000009539292 -1021.59284072254 -0.000005529886 -1021.59284172947 -0.000001006929 -1021.59284189854 -0.000000169069 -1021.59284190922 -0.000000010680 -1021.59284191168 -0.000000002457 -1021.59284191190 -0.000000000223 -1021.59284191191 -0.000000000006 -1021.59284191191 0.000000000003 -1021.59284191 20 1.007970083790e+03 -5.596754188825e+03 1.958094433499e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=508330168. IVT= 211039 IEndB= 211039 NGot= 939524096 MDV= 439195307 LenX= 439195307 LenY= 439131865 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= 31626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523511 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=508129287. 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= 31626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 100 vectors produced by pass 0 Test12= 1.36D-14 1.00D-09 XBig12= 1.69D+03 2.69D+01. AX will form 100 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 3.15D+02 2.97D+00. 99 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 1.67D+00 1.55D-01. 99 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 2.03D-03 5.84D-03. 94 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 5.47D-07 6.90D-05. 29 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 5.21D-11 7.13D-07. 2 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 9.70D-15 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 522 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 279.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 501.627 5.076 256.712 0.005 -0.005 79.214 862.642 42.316 632.379 0.011 -0.017 118.306 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2856.400S Thu Jan 4 20:03:33 2018 -18.82426 -18.77955 -18.77132 -18.76274 -14.07377 -10.05361 -10.03482 -10.00213 -9.99547 -9.99513 -9.95316 -9.94869 -9.94779 -9.94719 -9.94288 -9.93587 -9.93528 -9.93438 -9.93303 -9.93153 -9.92965 -9.92939 -1.02845 -0.97741 -0.96194 -0.94846 -0.89765 -0.83629 -0.80867 -0.78169 -0.76079 -0.74209 -0.71840 -0.69994 -0.68783 -0.65119 -0.62637 -0.60989 -0.57442 -0.57180 -0.54591 -0.53496 -0.52532 -0.49777 -0.49512 -0.47220 -0.45585 -0.44133 -0.43423 -0.42697 -0.41959 -0.41880 -0.41528 -0.41209 -0.40960 -0.40223 -0.39727 -0.39325 -0.38026 -0.36983 -0.36611 -0.36234 -0.34759 -0.34648 -0.33951 -0.33428 -0.32352 -0.31056 -0.30421 -0.29130 -0.29018 -0.27056 -0.25860 -0.25241 -0.24977 -0.24961 -0.23214 -0.21710 -0.21281 -0.13815 -0.12814 -0.08552 -0.07790 -0.05749 -0.04066 -0.01695 -0.00230 0.01106 0.02577 0.03001 0.03605 0.03930 0.05943 0.08023 0.09156 0.09655 0.10919 0.10941 0.11400 0.11587 0.12160 0.13387 0.14019 0.14530 0.14914 0.15668 0.16990 0.17829 0.18635 0.18966 0.19331 0.19965 0.21737 0.23302 0.23707 0.23960 0.24406 0.24942 0.25717 0.26034 0.26350 0.27253 0.27803 0.28015 0.28452 0.29175 0.29326 0.29992 0.30869 0.31097 0.31578 0.33008 0.33117 0.33971 0.33997 0.34103 0.34440 0.35400 0.35455 0.35805 0.36194 0.36749 0.37260 0.37718 0.37750 0.38166 0.38587 0.39548 0.39718 0.40076 0.42066 0.42537 0.42899 0.43844 0.44511 0.44916 0.46099 0.46480 0.47683 0.47986 0.48155 0.49545 0.51010 0.51294 0.51942 0.52699 0.52901 0.55121 0.55281 0.57238 0.58129 0.58450 0.59103 0.59821 0.61364 0.62723 0.63119 0.63344 0.65991 0.69761 0.70725 0.72777 0.73786 0.75247 0.75492 0.75795 0.76299 0.77817 0.77933 0.79840 0.80434 0.82779 0.83655 0.84938 0.87332 0.87798 0.89318 0.91058 0.92666 0.93433 0.94869 0.95667 0.97753 0.99227 0.99605 1.02138 1.03481 1.04980 1.08158 1.12031 1.12704 1.14675 1.15606 1.17632 1.18774 1.21153 1.22993 1.26808 1.28181 1.30777 1.34216 1.38559 1.44266 1.44634 1.54984 1.68759 1.70338 1.71767 8.18881 22.22236 22.29536 22.41938 22.42960 22.48336 22.53309 22.55776 22.58025 22.58788 22.61307 22.65885 22.68476 22.68726 22.71230 22.72519 22.77050 22.79602 31.48327 41.43974 41.51807 41.53901 41.54321 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 29 30 31 32 33 Br O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H 0.038116 -0.140434 -0.244928 -0.415352 -0.242489 -0.478889 0.291539 0.260610 0.279438 0.220608 -0.313008 -0.537129 -0.376167 0.707799 -0.392506 -0.414685 -0.563677 -0.217293 -0.229590 0.233723 -0.291142 -0.207755 0.169078 0.358966 0.266127 0.247462 0.282364 0.233742 0.238903 0.310144 0.250059 0.292153 0.384217 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Br O O O O N C C C C C C C C C C C C C C C C C 0.038116 -0.140434 -0.244928 -0.031134 -0.242489 -0.168746 0.291539 0.260610 0.279438 0.220608 -0.313008 -0.178163 -0.110040 0.707799 -0.145044 -0.132322 -0.563677 0.016450 0.009312 0.233723 -0.041083 0.084398 0.169078 0.00000 8.45823766e-01 1.70172392e+00 1.14871562e-05 5.01626723e+02 5.07623068e+00 2.56711555e+02 5.30064266e-03 -5.40479655e-03 7.92138274e+01 -3.2783 -1.6306 -0.0011 -0.0005 0.0009 3.0732 22.1715 35.8803 40.2797 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.1593 35.8795 40.2764 50.9749 69.0953 98.8084 105.7397 125.8355 139.4747 154.4657 171.2645 176.6195 211.5978 223.2620 248.5076 248.5785 271.4949 291.7611 368.4843 390.8363 424.7610 431.0225 441.3729 489.7527 500.5330 529.3068 573.3602 574.4775 589.6444 606.3290 619.1475 653.4803 653.9500 681.5513 718.5932 720.0329 723.1996 736.0304 755.9573 773.7519 780.5582 838.2690 846.4364 885.3909 902.5791 911.5657 920.5994 966.6004 970.3689 977.8409 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