Gaussian 09 GINC-KIMIK2026 CBGUSER 000259245 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 369.5330999999998 0 1 AuxInfo=1/0/N:22,21,18,19,15,17,12,9,10,8,14,7,16,13,11,20,1,2,6,3,5,4/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:33BrClO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;;s7;s7;s9;s3s8s10;s8;s2s7;s6s12;s9;s1s13s14;s10;s15;s17s18;s4s5s6;s4;s21;s12;s15;s17;s18;s19;s6;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8906.inp" -scrdir="/scratch/" chk=000259245.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 000259245 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 35 16 16 16 14 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 1 78.9183361 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 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 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 14 15 15 17 17 18 18 19 21 21 21 22 22 22 16 13 11 20 21 20 14 20 28 8 9 13 11 12 10 15 11 17 14 23 16 16 18 24 19 25 19 26 27 22 29 30 31 32 33 1.894 1.7128 1.2008 1.3761 1.48 1.2103 1.4152 1.4107 1.0338 1.4336 1.4773 1.3846 1.5203 1.3704 1.4324 1.3833 1.4967 1.3805 1.4255 1.1014 1.4107 1.4061 1.4129 1.0875 1.4112 1.091 1.3907 1.0913 1.0892 1.5109 1.1038 1.1038 1.0977 1.0994 1.0994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A56 A57 A58 20 14 14 20 8 8 9 7 7 11 7 7 10 9 9 11 3 3 8 8 8 14 2 2 7 6 6 12 9 9 18 1 1 13 10 10 19 15 15 19 17 17 18 4 4 5 4 4 4 22 22 29 21 21 21 31 31 32 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 21 21 21 22 22 22 22 22 22 21 20 28 28 9 13 13 11 12 12 10 15 15 11 17 17 8 10 10 14 23 23 7 16 16 12 16 16 18 24 24 13 14 14 19 25 25 19 26 26 18 27 27 5 6 6 22 29 30 29 30 30 31 32 33 32 33 33 115.2976 123.7148 119.9516 116.3336 108.5516 118.7287 132.7198 108.9426 123.0126 128.0448 108.303 131.7967 119.9003 109.8471 121.5047 128.6482 126.914 128.7303 104.3558 117.8046 121.2245 120.971 120.6216 119.9732 119.4052 122.469 117.588 119.943 118.4139 122.2379 119.3481 122.3743 116.5198 121.1059 118.2594 120.9089 120.8317 121.4714 118.7048 119.8237 120.4502 119.3249 120.2249 124.3243 106.7766 128.8991 103.0771 107.466 107.4664 113.9427 113.9427 110.2895 111.1101 111.6057 111.6059 107.8216 107.8217 106.6545 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 20 20 20 20 20 28 28 14 14 28 28 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 17 17 9 9 11 11 8 8 23 23 2 2 7 7 6 6 12 12 9 9 24 24 10 10 25 25 15 15 26 26 4 4 4 29 29 29 30 30 30 4 4 4 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 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 20 20 21 21 21 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 17 17 17 17 14 14 14 14 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 5 6 22 29 30 12 16 12 16 4 5 4 5 11 12 11 12 10 15 10 15 2 16 2 16 3 10 3 10 14 23 14 23 11 17 11 17 18 24 18 24 3 8 3 8 19 25 19 25 6 16 6 16 1 14 1 14 1 13 1 13 19 26 19 26 18 27 18 27 17 27 17 27 31 32 33 31 32 33 31 32 33 -0.0105 -179.9916 179.9989 -59.3471 59.3448 -0.003 179.9969 179.9912 -0.0089 179.9843 0.0043 -0.0101 -179.9901 0.0016 -179.9995 -179.9992 -0.0003 0.0001 179.9991 -179.999 0.0 -179.9985 -0.0004 0.0005 179.9986 -179.9958 -0.0025 0.0053 179.9986 0.0 179.9994 179.9987 -0.0019 -0.0018 179.9989 179.9991 -0.0002 -179.9989 0.0009 0.0 179.9998 179.9958 0.0026 -0.005 -179.9981 0.0002 179.9996 -179.999 0.0004 -179.9992 0.001 0.0014 -179.9984 0.0009 179.9995 -179.9973 0.0013 -0.0028 179.9985 179.997 -0.0016 0.0003 179.9999 -179.9996 0.0 0.0 179.9999 -179.9994 0.0006 -0.0003 179.9998 -179.9999 0.0002 -179.9978 -59.6158 59.62 63.8803 -175.7377 -56.502 -63.8754 56.5066 175.7424 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 198 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= 62960 LenC2= 10262 LenP2D= 32502. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 251 RedAO= T EigKep= 1.73D-04 NBF= 251 NBsUse= 251 1.00D-06 EigRej= -1.00D+00 NBFU= 251 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00622 0.00634 0.00702 0.01244 0.01443 0.01491 0.01521 0.01551 0.01597 0.01686 0.01706 0.01754 0.01792 0.01948 0.01978 0.02006 0.02016 0.02072 0.02081 0.02121 0.02128 0.02144 0.02183 0.02200 0.02209 0.05416 0.05564 0.05680 0.05863 0.06354 0.11074 0.13205 0.13478 0.15725 0.16000 0.16000 0.16000 0.16002 0.16005 0.16006 0.16044 0.16874 0.19520 0.21956 0.22016 0.22533 0.23305 0.23541 0.23821 0.24534 0.24951 0.25000 0.25000 0.25000 0.25000 0.25017 0.26691 0.27816 0.29878 0.31331 0.31727 0.32726 0.33269 0.33278 0.33661 0.33744 0.33746 0.33969 0.34136 0.34660 0.34686 0.34806 0.34930 0.35127 0.36048 0.38221 0.38570 0.40509 0.41151 0.42150 0.42643 0.42934 0.45201 0.45908 0.46217 0.47206 0.48302 0.49512 0.49784 0.52434 0.57861 0.86833 1.01511 RFO step: Lambda=-9.63242267D-08. 1 2 0.00028158 0.00000013 0.00000011 0.00000008 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 A56 A57 A58 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 3.69411 3.43336 2.38135 2.64614 2.82388 2.36992 2.66043 2.63470 1.93688 2.70068 2.81682 2.65197 2.85189 2.63304 2.70367 2.66108 2.83114 2.65047 2.69563 2.06429 2.68575 2.70252 2.68610 2.06364 2.67932 2.06920 2.67419 2.07063 2.06917 2.88080 2.08782 2.08782 2.08831 2.08492 2.08491 2.01266 2.22335 2.04837 2.01147 1.89612 2.04947 2.33760 1.89844 2.15960 2.22514 1.88440 2.31365 2.08514 1.91009 2.13035 2.24275 2.21439 2.23307 1.83572 2.07088 2.11862 2.09369 2.09415 2.08893 2.10011 2.13518 2.07787 2.07013 2.06918 2.11877 2.09523 2.09244 2.07456 2.11618 2.06554 2.09499 2.12266 2.12165 2.07775 2.08378 2.09451 2.09755 2.09113 2.17916 1.87363 2.23040 1.86111 1.88965 1.88965 1.96493 1.96493 1.89075 1.91240 1.93756 1.93756 1.89051 1.89051 1.89405 0.00008 3.14149 -3.14159 -1.02315 1.02315 -0.00002 3.14159 3.14159 0.00001 -3.14149 -0.00008 0.00010 3.14150 0.00015 -3.14151 -3.14150 0.00002 0.00000 3.14152 -3.14152 0.00000 -3.14157 -0.00001 -0.00006 3.14151 -3.14118 -0.00023 0.00048 3.14143 -0.00002 -3.14157 3.14150 -0.00006 -0.00015 3.14149 3.14151 -0.00003 -3.14150 0.00006 0.00001 3.14157 3.14117 0.00023 -0.00048 -3.14141 0.00003 3.14158 -3.14150 0.00005 -3.14158 0.00000 -0.00002 3.14156 -0.00002 3.14155 -3.14158 -0.00001 -0.00002 3.14159 3.14159 0.00001 0.00001 3.14158 -3.14155 0.00002 -0.00001 3.14157 -3.14156 0.00002 -0.00001 3.14159 -3.14159 0.00002 -3.14159 -1.05421 1.05422 1.07175 -3.12405 -1.01563 -1.07174 1.01564 3.12406 0.00001 0.00006 0.00002 0.00004 0.00003 0.00003 -0.00001 0.00006 0.00001 -0.00008 -0.00002 -0.00003 0.00001 0.00002 -0.00005 -0.00001 0.00003 -0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00006 -0.00001 -0.00005 0.00002 0.00002 -0.00005 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00005 0.00004 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00003 0.00004 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00024 -0.00021 0.00011 0.00012 0.00015 0.00008 -0.00002 -0.00005 0.00005 -0.00015 0.00001 0.00003 -0.00008 0.00003 -0.00004 -0.00003 -0.00002 -0.00002 0.00006 0.00000 -0.00006 -0.00001 -0.00004 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 0.00005 -0.00001 -0.00001 0.00001 -0.00004 -0.00004 -0.00010 0.00007 0.00000 -0.00007 0.00004 0.00014 -0.00018 -0.00001 0.00002 0.00000 -0.00003 0.00006 -0.00003 -0.00003 0.00005 -0.00002 -0.00001 -0.00002 0.00003 -0.00004 0.00001 0.00003 0.00004 0.00019 -0.00023 0.00003 0.00007 -0.00010 -0.00001 0.00002 -0.00002 -0.00018 -0.00004 0.00022 -0.00003 0.00001 0.00003 0.00002 -0.00006 0.00003 -0.00001 0.00000 0.00001 -0.00013 0.00011 0.00001 0.00008 -0.00004 -0.00003 0.00001 0.00001 -0.00003 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00010 0.00013 0.00000 0.00004 -0.00004 0.00001 0.00000 0.00000 -0.00001 -0.00013 0.00010 -0.00012 0.00012 -0.00007 -0.00004 -0.00004 -0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00002 0.00004 -0.00019 0.00010 -0.00022 0.00007 0.00001 -0.00001 0.00004 0.00003 0.00007 0.00004 0.00004 0.00002 -0.00004 -0.00003 -0.00001 0.00001 0.00019 -0.00010 0.00021 -0.00008 -0.00001 0.00000 -0.00004 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 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0.00004 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00004 -0.00004 -0.00004 0.00004 0.00000 0.00005 0.00008 -0.00013 0.00001 0.00005 -0.00006 -0.00001 0.00002 -0.00001 -0.00019 0.00010 0.00009 -0.00002 0.00006 -0.00004 0.00001 -0.00009 0.00008 -0.00002 -0.00006 0.00008 -0.00008 0.00014 -0.00006 0.00011 0.00001 0.00001 -0.00003 -0.00003 -0.00006 -0.00004 -0.00002 -0.00002 0.00002 0.00002 0.00004 0.00018 -0.00023 0.00000 0.00003 -0.00003 0.00000 -0.00002 0.00002 0.00000 0.00024 -0.00018 0.00022 -0.00020 -0.00040 -0.00022 -0.00024 -0.00006 -0.00001 0.00020 -0.00020 0.00001 -0.00006 0.00002 0.00015 0.00023 -0.00114 0.00063 -0.00133 0.00044 0.00005 -0.00005 0.00027 0.00017 0.00041 0.00027 0.00024 0.00009 -0.00026 -0.00017 -0.00004 0.00005 0.00116 -0.00064 0.00131 -0.00049 -0.00009 0.00002 -0.00026 -0.00015 -0.00002 0.00000 0.00007 0.00010 0.00005 0.00011 -0.00003 0.00002 0.00004 -0.00002 0.00002 -0.00004 -0.00003 0.00003 -0.00012 -0.00006 0.00002 0.00005 -0.00009 -0.00006 0.00003 0.00001 -0.00002 -0.00005 0.00000 -0.00001 0.00002 -0.00006 -0.00008 -0.00005 0.00006 0.00005 0.00008 3.69419 3.43345 2.38141 2.64624 2.82397 2.36997 2.66037 2.63478 1.93690 2.70049 2.81678 2.65194 2.85191 2.63309 2.70357 2.66108 2.83123 2.65046 2.69567 2.06428 2.68579 2.70253 2.68607 2.06368 2.67933 2.06921 2.67423 2.07063 2.06917 2.88088 2.08782 2.08782 2.08831 2.08491 2.08491 2.01258 2.22353 2.04839 2.01127 1.89619 2.04956 2.33743 1.89844 2.15964 2.22511 1.88439 2.31365 2.08515 1.91007 2.13038 2.24273 2.21439 2.23312 1.83568 2.07084 2.11865 2.09369 2.09420 2.08901 2.09998 2.13519 2.07792 2.07007 2.06917 2.11879 2.09522 2.09225 2.07466 2.11627 2.06552 2.09505 2.12262 2.12166 2.07766 2.08386 2.09449 2.09749 2.09120 2.17908 1.87377 2.23034 1.86122 1.88967 1.88966 1.96490 1.96490 1.89069 1.91236 1.93754 1.93754 1.89053 1.89053 1.89409 0.00026 3.14127 3.14159 -1.02312 1.02312 -0.00001 3.14157 -3.14157 0.00001 -3.14124 -0.00026 0.00032 3.14130 -0.00025 3.14145 3.14144 -0.00004 0.00000 -3.14146 3.14146 0.00000 3.14155 0.00001 0.00009 -3.14145 3.14087 0.00040 -0.00084 -3.14131 0.00003 3.14156 -3.14142 0.00011 0.00026 -3.14142 -3.14144 0.00006 3.14143 -0.00011 -0.00002 -3.14156 -3.14086 -0.00041 0.00083 3.14128 -0.00005 -3.14158 3.14143 -0.00010 3.14158 0.00000 0.00005 -3.14153 0.00003 -3.14152 3.14157 0.00002 0.00002 3.14158 -3.14158 -0.00002 -0.00002 -3.14158 3.14152 -0.00004 0.00001 -3.14156 3.14154 -0.00004 0.00002 -3.14159 3.14158 -0.00003 -3.14158 -1.05421 1.05423 1.07169 -3.12413 -1.01568 -1.07168 1.01569 3.12414 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000017 0.001600 0.000282 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.358109e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 14 15 15 17 17 18 18 19 21 21 21 22 22 22 16 13 11 20 21 20 14 20 28 8 9 13 11 12 10 15 11 17 14 23 16 16 18 24 19 25 19 26 27 22 29 30 31 32 33 1.9548 1.8169 1.2602 1.4003 1.4943 1.2541 1.4078 1.3942 1.025 1.4291 1.4906 1.4034 1.5092 1.3933 1.4307 1.4082 1.4982 1.4026 1.4265 1.0924 1.4212 1.4301 1.4214 1.092 1.4178 1.095 1.4151 1.0957 1.095 1.5245 1.1048 1.1048 1.1051 1.1033 1.1033 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A56 A57 A58 20 14 14 20 8 8 9 7 7 11 7 7 10 9 9 11 3 3 8 8 8 14 2 2 7 6 6 12 9 9 18 1 1 13 10 10 19 15 15 19 17 17 18 4 4 5 4 4 4 22 22 29 21 21 21 31 31 32 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 21 21 21 22 22 22 22 22 22 21 20 28 28 9 13 13 11 12 12 10 15 15 11 17 17 8 10 10 14 23 23 7 16 16 12 16 16 18 24 24 13 14 14 19 25 25 19 26 26 18 27 27 5 6 6 22 29 30 29 30 30 31 32 33 32 33 33 115.317 127.3884 117.3629 115.2487 108.6398 117.4258 133.9344 108.7727 123.7362 127.4911 107.9681 132.5623 119.4695 109.44 122.0601 128.4999 126.8752 127.9455 105.1793 118.6527 121.3877 119.9596 119.986 119.6868 120.3272 122.3366 119.0534 118.61 118.5555 121.3966 120.0479 119.8883 118.8635 121.2482 118.3465 120.0338 121.6197 121.5617 119.0463 119.3919 120.0067 120.1806 119.8127 124.8567 107.3511 127.7923 106.6338 108.2692 108.269 112.5823 112.5823 108.3322 109.5727 111.0142 111.0143 108.318 108.318 108.5209 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 21 21 20 20 20 20 20 28 28 14 14 28 28 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 17 17 9 9 11 11 8 8 23 23 2 2 7 7 6 6 12 12 9 9 24 24 10 10 25 25 15 15 26 26 4 4 4 29 29 29 30 30 4 4 4 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 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 20 20 21 21 21 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 17 17 17 17 14 14 14 14 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 5 6 22 29 30 12 16 12 16 4 5 4 5 11 12 11 12 10 15 10 15 2 16 2 16 3 10 3 10 14 23 14 23 11 17 11 17 18 24 18 24 3 8 3 8 19 25 19 25 6 16 6 16 1 14 1 14 1 13 1 13 19 26 19 26 18 27 18 27 17 27 17 27 31 32 33 31 32 33 31 32 0.0046 179.9943 180.0001 -58.622 58.6222 -0.001 179.9998 -180.0003 0.0004 -179.9939 -0.0045 0.0055 179.9949 0.0084 180.0046 180.0051 0.0013 0.0001 -180.0043 180.0042 -0.0002 180.0012 -0.0006 -0.0032 -180.0049 180.0238 -0.0132 0.0277 -180.0093 -0.001 180.001 -180.0055 -0.0034 -0.0086 -180.0057 -180.0049 -0.002 180.0056 0.0036 0.0007 -180.0012 -180.0242 0.0134 -0.0274 180.0102 0.0018 -180.0005 180.0054 0.0031 180.0008 0.0 -0.0013 -180.002 -0.0011 -180.0022 180.0006 -0.0004 -0.0011 180.0 -180.0004 0.0007 0.0006 -180.0006 180.0025 0.0014 -0.0005 -180.001 180.0018 0.0013 -0.0007 -180.0001 180.0004 0.001 -179.9997 -60.4015 60.4022 61.4068 -178.995 -58.1913 -61.4064 58.1918 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 369.5330999999998 AuxInfo=1/0/N:22,21,18,19,15,17,12,9,10,8,14,7,16,13,11,20,1,2,6,3,5,4/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:33BrClO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;;s7;s7;s9;s3s8s10;s8;s2s7;s6s12;s9;s1s13s14;s10;s15;s17s18;s4s5s6;s4;s21;s12;s15;s17;s18;s19;s6;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.282627 0.000000 7.047332 6.256835 0.000000 4.686088 7.307219 6.970466 0.000000 5.291411 6.977692 4.898778 2.288428 0.000000 2.940321 5.115748 5.523411 2.237013 2.366251 0.000000 4.184770 2.695696 3.562465 6.396268 5.277445 4.230410 0.000000 4.658378 4.017273 2.438445 5.654648 4.156026 3.710342 1.433609 0.000000 5.525455 3.282366 3.562753 7.812815 6.504713 5.683315 1.477309 2.363328 0.000000 6.533967 4.667750 2.435347 8.026835 6.370380 6.081864 2.358659 2.383255 1.432393 0.000000 6.164784 5.085867 1.200761 6.829489 5.000223 5.082290 2.404493 1.520302 2.397440 1.496733 0.000000 4.167191 4.559215 3.088315 4.301404 2.834900 2.490108 2.464505 1.370356 3.677563 3.725869 2.599431 0.000000 2.904987 1.712776 4.804731 5.958136 5.346131 3.721254 1.384628 2.425010 2.622033 3.723947 3.708891 2.846495 0.000000 2.818259 4.022445 4.490780 3.598483 2.965542 1.415187 2.816950 2.394194 4.268319 4.723119 3.857014 1.425462 2.452878 0.000000 6.146053 3.279590 4.812358 9.000802 7.830828 6.811396 2.611552 3.723905 1.383346 2.437399 3.703283 4.995928 3.338674 5.407902 0.000000 1.894043 2.708881 5.172549 4.629089 4.355051 2.413037 2.413595 2.766496 3.852196 4.709943 4.270744 2.451477 1.410725 1.406051 4.723625 0.000000 7.859127 5.710783 3.113407 9.350712 7.592363 7.449312 3.675193 3.740687 2.454457 1.380537 2.593655 5.054315 4.997807 6.100343 2.843491 6.064589 0.000000 7.555864 4.652305 5.173780 10.213534 8.861952 8.068625 3.838937 4.706342 2.402042 2.769670 4.251514 6.055195 4.723509 6.654090 1.412850 6.085946 2.432003 0.000000 8.301669 5.691205 4.499679 10.372534 8.766519 8.346248 4.250681 4.720280 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4PY 4PZ 5PX 5PY 5PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|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 1.21367 0.79842 1.23461 1.07726 1.36068 0.38794 0.25421 0.53736 0.01695 0.01126 0.02047 0.74382 1.22403 0.97472 1.00886 1.09322 0.91752 1.79891 1.78789 1.80210 0.22683 0.22779 0.22733 0.88329 0.74270 0.91572 0.82629 0.60246 0.94602 1.13244 0.85919 0.97644 0.83879 1.33498 1.11463 0.95487 0.37403 0.19011 0.32837 1.13234 0.85933 0.94792 0.88512 0.98829 1.16931 1.28252 0.16066 0.38481 0.47767 1.13243 0.85925 0.97144 0.83597 1.28710 1.07252 1.06175 0.41251 0.20764 0.38913 1.15910 0.83115 0.81884 0.75843 0.95879 0.98695 1.18056 0.14122 0.19805 0.48275 1.17425 0.81370 0.74807 0.41381 0.91754 0.91483 0.80574 -0.05946 -0.36386 0.20379 1.17432 0.81361 0.74902 0.49702 0.94009 0.90089 0.77997 -0.10712 -0.23537 0.23715 1.17432 0.81370 0.75562 0.42347 0.91514 0.93025 0.77420 -0.13622 -0.20920 0.21440 1.17429 0.81370 0.75040 0.45728 0.92685 0.91352 0.79221 -0.02257 -0.25358 0.23523 1.17452 0.81358 0.79105 0.30310 0.93458 0.88869 0.69299 0.42082 0.12501 0.16118 1.17428 0.81387 0.74612 0.62968 0.94387 0.94527 0.75917 0.13335 0.24999 0.20599 1.17427 0.81379 0.73420 0.73589 0.91091 0.85140 0.86300 0.09963 -0.06634 0.24051 1.17434 0.81398 0.76315 0.26520 0.82349 0.94440 0.81958 -0.08531 -0.49908 0.17801 1.17433 0.81398 0.75128 0.55186 0.91788 0.96240 0.75760 0.02094 0.21959 0.23406 1.17433 0.81389 0.72507 0.77787 0.89234 0.81690 0.88160 0.29812 0.01140 0.29452 1.17436 0.81395 0.75409 0.57667 0.92826 0.96475 0.73358 0.06413 0.20634 0.21194 1.17441 0.81407 0.75928 0.51589 0.93732 0.93345 0.73850 0.10061 0.02145 0.23498 1.17438 0.81412 0.75543 0.51989 0.94095 0.92289 0.75799 0.12634 -0.01785 0.24085 1.17442 0.81425 0.80049 0.11629 0.83458 0.87786 0.79513 0.08416 0.09927 0.14644 1.17444 0.81419 0.75342 0.60086 0.77811 0.81991 0.98270 0.02096 0.07470 0.20365 1.17419 0.81434 0.72690 0.67634 0.88350 0.91138 0.93882 0.14023 0.18898 0.22652 0.49546 0.15435 0.51548 0.21427 0.51464 0.20499 0.51742 0.24773 0.51786 0.24254 0.47437 0.19756 0.51358 0.25333 0.51358 0.25333 0.51023 0.27344 0.50995 0.25656 0.50995 0.25656 -1.2956 2.5456 0.0006 2.8563 -98.6235 -150.8749 -144.2711 0.9378 0.0026 -0.0021 32.6330 -19.6184 -13.0146 0.9378 0.0026 -0.0021 -8.9285 -107.2962 0.0751 20.8307 -75.1007 0.0285 1.5159 -54.7306 0.0350 0.0038 -8192.6754 -3134.3845 -168.8478 208.6436 -0.2341 6.5338 -0.0574 -0.3930 -0.0233 -2061.7687 -1796.7467 -546.4086 0.0011 -0.1207 22.9155 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 0 369.5330999999998 AuxInfo=1/0/N:22,21,18,19,15,17,12,9,10,8,14,7,16,13,11,20,1,2,6,3,5,4/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:33BrClO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;;s7;s7;s9;s3s8s10;s8;s2s7;s6s12;s9;s1s13s14;s10;s15;s17s18;s4s5s6;s4;s21;s12;s15;s17;s18;s19;s6;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.297222 0.000000 7.160791 6.401145 0.000000 4.785416 7.424003 7.059792 0.000000 5.463062 7.162650 4.958435 2.353908 0.000000 3.095095 5.246430 5.529915 2.251464 2.378994 0.000000 4.252097 2.796247 3.605853 6.482568 5.387754 4.278728 0.000000 4.734375 4.110582 2.479508 5.744167 4.260908 3.731993 1.429139 0.000000 5.597704 3.382820 3.612131 7.913300 6.621532 5.740762 1.490599 2.371934 0.000000 6.607883 4.766977 2.480795 8.121370 6.468082 6.113226 2.363181 2.388747 1.430720 0.000000 6.228343 5.171570 1.260156 6.910453 5.081168 5.081039 2.389179 1.509158 2.391288 1.498173 0.000000 4.258065 4.667415 3.114913 4.371241 2.918055 2.482981 2.489105 1.393345 3.713457 3.750940 2.603580 0.000000 2.934313 1.816854 4.850838 6.004164 5.433962 3.756350 1.403360 2.420622 2.663473 3.750612 3.703068 2.850673 0.000000 2.926715 4.150567 4.524551 3.624764 3.020295 1.407839 2.871732 2.425341 4.333777 4.768320 3.869612 1.426466 2.484726 0.000000 6.233925 3.382969 4.878951 9.129663 7.978158 6.908096 2.654131 3.758698 1.408184 2.451992 3.720012 5.060330 3.416885 5.508207 0.000000 1.954837 2.806878 5.217314 4.659714 4.433325 2.445959 2.450209 2.779568 3.904645 4.746419 4.275251 2.456363 1.421236 1.430112 4.811683 0.000000 7.957119 5.834357 3.147893 9.460822 7.694153 7.497101 3.706435 3.765239 2.478808 1.402569 2.613023 5.094379 5.055643 6.165024 2.868229 6.127871 0.000000 7.652174 4.762814 5.235092 10.344820 9.002738 8.160953 3.884584 4.743581 2.432492 2.791497 4.274923 6.118958 4.806437 6.753139 1.421423 6.177308 2.453496 0.000000 8.411969 5.824000 4.544155 10.500090 8.889802 8.423189 4.299422 4.757349 2.835418 2.421952 3.861131 6.143421 5.482256 7.037577 2.475622 6.737163 1.417835 1.415122 0.000000 4.445715 6.581363 5.663412 1.400279 1.254108 1.394223 5.268953 4.407910 6.650654 6.765640 5.521271 3.019011 4.990858 2.511891 7.922115 3.775708 8.087909 9.080817 9.162387 0.000000 6.278225 8.869235 7.733185 1.494334 2.774762 3.635710 7.715055 6.809849 9.088790 9.127136 7.801275 5.416800 7.377618 4.927651 10.368104 6.079316 10.405695 11.515666 11.541844 2.446102 0.000000 6.818505 9.723216 9.212913 2.420988 4.264011 4.659136 8.903338 8.125277 10.329200 10.483801 9.210152 6.738036 8.391997 6.044435 11.550566 7.016899 11.796335 12.761471 12.881188 3.719132 1.524452 0.000000 5.114045 5.759779 2.940003 4.125129 2.193806 2.735850 3.477653 2.172590 4.538913 4.277627 2.892969 1.092375 3.943004 2.187331 5.931077 3.450638 5.504437 6.865578 6.698387 2.726076 4.913207 6.344928 0.000000 5.841884 2.696295 5.792406 9.259708 8.367472 7.009081 2.989915 4.311586 2.185809 3.453992 4.576948 5.478935 3.295657 5.656314 1.092032 4.712401 3.960092 2.183452 3.459098 8.150316 10.582422 11.665131 6.450223 0.000000 8.758759 6.847705 2.966237 9.785150 7.839950 7.965273 4.527893 4.285371 3.465841 2.168760 2.891979 5.494097 5.919242 6.708434 3.963006 6.866986 1.094976 3.456055 2.199343 8.389360 10.602446 12.046467 5.701551 5.054949 0.000000 8.292596 5.196464 6.324351 11.290777 10.037571 9.078099 4.808210 5.777743 3.422848 3.887205 5.369419 7.135552 5.564989 7.674957 2.175649 6.973408 3.442269 1.095730 2.173751 10.059455 12.502414 13.711531 7.921370 2.500256 4.360040 0.000000 9.500057 6.841368 5.295480 11.537111 9.854542 9.487821 5.392772 5.794585 3.930226 3.419893 4.781389 7.169142 6.573102 8.110022 3.461172 7.832018 2.184064 2.177665 1.094960 10.185384 12.540986 13.903692 7.661046 4.353170 2.542413 2.497266 0.000000 2.518199 5.232155 6.482278 2.285995 3.230892 1.024952 4.813207 4.512754 6.303128 6.847347 5.937871 3.384565 4.013043 2.087819 7.352557 2.595779 8.247019 8.675242 9.072649 2.052674 3.779567 4.492329 3.749295 7.307591 8.793240 9.526347 10.155135 0.000000 6.726959 9.143543 7.528002 2.118674 2.714043 3.958951 7.807275 6.814607 9.124834 9.061980 7.695176 5.447561 7.587093 5.133157 10.434910 6.357261 10.294724 11.527167 11.474273 2.696483 1.104826 2.199577 4.836436 10.713427 10.426465 12.535342 12.445453 4.245023 0.000000 6.727058 9.143698 7.528177 2.118672 2.714099 3.959009 7.807420 6.814735 9.125008 9.062158 7.695279 5.447672 7.587231 5.133260 10.435112 6.357378 10.294938 11.527399 11.474511 2.696482 1.104826 2.199577 4.836515 10.713626 10.426675 12.535589 12.445708 4.245068 1.791404 0.000000 7.915860 10.777972 9.847757 3.392568 4.903239 5.643301 9.830781 8.966328 11.226949 11.289001 9.958456 7.572985 9.396571 6.999819 12.484576 8.042600 12.565257 13.657429 13.703142 4.576616 2.161919 1.105087 7.067316 12.648301 12.743121 14.631609 14.702791 5.557116 2.546668 2.546665 0.000000 6.630389 9.626801 9.546883 2.677028 4.687853 4.759971 8.996818 8.313873 10.442271 10.681801 9.464477 6.951980 8.392762 6.146051 11.616557 7.001961 12.015529 12.861732 13.050496 4.002185 2.178869 1.103290 6.656824 11.670520 12.318419 13.782162 14.087886 4.458236 3.114210 2.547516 1.790210 0.000000 6.630295 9.626660 9.546746 2.677034 4.687823 4.759927 8.996696 8.313771 10.442123 10.681654 9.464396 6.951897 8.392642 6.145969 11.616380 7.001860 12.015348 12.861528 13.050290 4.002188 2.178869 1.103289 6.656769 11.670342 12.318244 13.781942 14.087664 4.458200 2.547514 3.114210 1.790210 1.791038 0.000000 0.3218295 0.1232758 0.0892353 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= 238 238 238 239 239 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 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= 62960 LenC2= 10195 LenP2D= 32178. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 251 RedAO= T EigKep= 1.84D-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= 238 238 238 238 238 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1368.54528044958 -1367.89959776493 0.645682684657 -1368.48558445036 -0.585986685431 -1368.86719030787 -0.381605857518 -1368.92244209583 -0.055251787956 -1368.94720172105 -0.024759625221 -1368.95006854173 -0.002866820680 -1368.95077038700 -0.000701845270 -1368.95085554301 -0.000085156010 -1368.95086354107 -0.000007998056 -1368.95086418160 -0.000000640533 -1368.95086425423 -0.000000072634 -1368.95086426190 -0.000000007665 -1368.95086426282 -0.000000000919 -1368.95086426289 -0.000000000074 -1368.95086426293 -0.000000000043 -1368.95086426295 -0.000000000022 -1368.95086426 17 1.355635178448e+03 -6.712211068096e+03 2.235612116018e+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. -5.09733363e-01 1.00150849e+00 2.36870480e-04 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 17 8 8 8 7 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 1 -0.005010496 0.027001102 0.000001274 0.022111098 0.044096010 0.000005844 -0.018854144 -0.086496316 -0.000007680 -0.006225616 0.011118366 -0.000011302 0.019057832 -0.061700220 -0.000021111 -0.000815987 -0.016488407 -0.000010468 0.001552967 -0.018754271 -0.000000566 0.019938771 0.006242099 0.000010053 -0.012498409 -0.010514692 -0.000003034 -0.009244048 0.008604152 0.000006048 0.012929896 0.084357300 -0.000004826 -0.017314110 -0.008889963 -0.000002745 -0.018281997 -0.022287053 -0.000005316 -0.017853925 -0.006425630 -0.000006426 0.010932888 0.011508575 0.000002115 0.003950597 -0.008598468 0.000000517 0.008767394 -0.009336927 0.000001123 0.004999251 0.013262340 0.000001296 0.007827505 -0.013659352 -0.000000754 -0.003792972 0.063687314 0.000046915 0.001881014 0.004677001 -0.000001090 -0.011010325 0.000688349 0.000001951 0.002447255 0.006597720 0.000001389 -0.000682300 0.002318304 0.000000105 -0.000626158 -0.002900858 -0.000000458 0.002816988 0.001288359 0.000000597 0.004138530 -0.000947318 0.000000332 0.005131301 -0.008647914 -0.000002900 -0.002686184 -0.002979669 0.001265636 -0.002684975 -0.002977920 -0.001265793 -0.003633763 -0.003597748 0.000000100 0.001366849 -0.000122869 0.003657922 0.001365271 -0.000121396 -0.003658747 0.086496316 0.017740131 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1368.97128854718 -1368.97130213433 -0.000013587147 -1368.97130212513 0.000000009205 -1368.97130216905 -0.000000043919 -1368.97130218747 -0.000000018421 -1368.97130219136 -0.000000003890 -1368.97130219146 -0.000000000097 -1368.97130219150 -0.000000000046 -1368.97130219150 -0.000000000004 -1368.97130219 9 1.354531800270e+03 -6.659839014770e+03 2.210045816796e+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 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 -100.727610 -18.815700 -18.770060 -18.768302 -14.066405 -10.067499 -10.000152 -9.999465 -9.996582 -9.995375 -9.966785 -9.950607 -9.942706 -9.936965 -9.932609 -9.929313 -9.928080 -9.926499 -9.925824 -9.925374 -9.903537 -9.206612 -7.032598 -7.018626 -7.018045 -1.027153 -0.961222 -0.945833 -0.899583 -0.846531 -0.814283 -0.787535 -0.780846 -0.743900 -0.714256 -0.703674 -0.691429 -0.677979 -0.628019 -0.619523 -0.580190 -0.569733 -0.555358 -0.532822 -0.530043 -0.503529 -0.488326 -0.472802 -0.457814 -0.450073 -0.437739 -0.421540 -0.415469 -0.413372 -0.411802 -0.405485 -0.399552 -0.398857 -0.379242 -0.371471 -0.371202 -0.371125 -0.358398 -0.350764 -0.341931 -0.333645 -0.333633 -0.323345 -0.321012 -0.319617 -0.304287 -0.299787 -0.288548 -0.274862 -0.266354 -0.254690 -0.247099 -0.246136 -0.241790 -0.216435 -0.208335 -0.130186 -0.085239 -0.084027 -0.056971 -0.040439 -0.021187 -0.010327 0.006168 0.025728 0.041631 0.042644 0.052010 0.079754 0.090572 0.092821 0.094365 0.101389 0.111314 0.113441 0.122429 0.126520 0.131039 0.142229 0.151447 0.155569 0.155904 0.168552 0.173479 0.181765 0.185701 0.192497 0.193872 0.196809 0.220820 0.223819 0.234505 0.240054 0.245715 0.250970 0.255685 0.259614 0.262870 0.268262 0.270531 0.274034 0.284238 0.288632 0.293303 0.297166 0.303287 0.305585 0.313046 0.325276 0.326671 0.336412 0.342333 0.344866 0.347739 0.350738 0.363446 0.366847 0.370797 0.381478 0.381559 0.387307 0.397247 0.397411 0.400542 0.413027 0.421323 0.427657 0.434919 0.443635 0.444465 0.457076 0.464100 0.466166 0.480058 0.490294 0.502035 0.504685 0.516024 0.524684 0.537090 0.545692 0.547070 0.556839 0.576388 0.582912 0.598815 0.609849 0.623300 0.634878 0.663557 0.672022 0.684684 0.700103 0.712085 0.721018 0.746981 0.755460 0.770478 0.777890 0.783376 0.798515 0.812751 0.815068 0.837578 0.849401 0.857709 0.872678 0.886408 0.910562 0.929504 0.933088 0.954294 0.956155 0.992055 0.997421 1.017860 1.025287 1.031397 1.056876 1.066134 1.072255 1.096788 1.113132 1.131840 1.141797 1.169398 1.181690 1.192601 1.210485 1.233716 1.239157 1.242868 1.268715 1.325107 1.382192 1.446671 1.460119 1.675288 1.702655 1.719218 5.860327 5.906141 5.943291 8.243929 8.933170 22.221077 22.369846 22.426773 22.482889 22.501226 22.552192 22.572425 22.588672 22.608966 22.615749 22.662789 22.690000 22.707315 22.728817 22.776632 22.801135 31.481941 41.499969 41.524685 41.544588 217.783194 137.016775 29.116064 29.116723 29.117209 22.044027 15.958679 15.954078 15.955222 15.956318 15.956196 15.959861 15.951885 15.952847 15.950600 15.952310 15.955904 15.953877 15.951382 15.954428 15.955952 15.956502 21.398222 20.478838 20.497686 20.497673 2.409831 2.649902 2.772355 1.975362 1.755663 1.619564 2.120709 1.133410 1.433726 1.627194 1.762421 1.800028 1.727445 1.613802 1.679400 1.675561 1.519747 1.580842 1.710351 1.544930 1.618593 1.583532 1.483667 1.455233 1.208810 1.515204 1.645505 1.072933 1.618468 1.483532 2.193720 1.159710 1.327966 2.009338 1.629535 1.552517 1.244791 1.250304 1.718248 1.388428 1.515743 1.214773 1.552525 1.520308 1.948935 1.085035 1.606113 1.639302 1.610075 2.215445 1.384532 1.319359 2.469391 1.474194 2.357111 1.521526 1.744929 1.733583 1.596271 1.624981 1.905877 2.487430 1.825663 2.061180 1.226931 0.650810 0.210582 1.574104 1.355326 1.263715 1.960296 1.266766 1.224526 1.917188 1.197990 1.305891 2.024768 1.470973 1.363324 1.509353 1.121081 1.116215 1.805832 1.343072 1.178155 1.418533 1.381864 2.099958 1.525182 1.600716 2.001438 1.057758 1.715095 1.207876 1.216885 1.774402 1.666276 1.406062 1.740705 1.509307 1.272237 2.046658 1.316247 1.795004 1.913480 1.281881 1.655398 1.420394 1.790286 1.337558 2.100399 1.769451 1.349799 1.983897 2.072144 2.553470 1.467140 1.745648 1.980212 1.542892 1.789047 1.429939 2.485243 2.225491 1.942470 2.076969 1.324156 2.558707 1.313027 1.742543 2.169464 1.440785 2.510420 1.507928 2.279171 2.421952 2.242483 1.593799 2.512411 2.282196 1.725105 2.531328 2.398308 2.511366 1.982952 2.385235 3.222553 3.220961 2.351361 2.644582 2.557081 3.123408 2.908126 2.681933 2.661263 2.745766 2.456170 2.526941 2.637157 2.298995 2.386929 2.542716 2.727918 2.657556 2.687523 2.943259 2.740898 2.783195 2.615992 2.995395 2.830021 2.972220 2.964321 2.782614 2.842194 2.996241 2.831098 2.753600 2.462499 2.636952 2.646288 2.819840 2.845182 2.758943 3.200717 2.886049 3.062883 2.800795 3.012800 3.183884 3.010565 3.330063 2.967899 3.075106 3.190903 3.033358 3.628460 4.993967 5.173227 5.274300 16.516106 16.573388 16.480558 6.485678 32.080684 57.410408 57.393563 57.406065 57.404746 57.410845 57.411468 57.402416 57.406490 57.382952 57.403173 57.399240 57.388093 57.389000 57.404635 57.385320 57.383686 80.072439 105.848557 105.842687 105.842028 562.027434 1.354531800270D+03 PT2849.300S 2018-02-21T07:15:30.000+01:00 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 Cl O O O N 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 H 0.087186 0.050512 -0.103853 -0.287968 -0.229735 -0.515835 0.431592 0.250414 0.344316 0.212668 -0.305534 -0.601573 -0.357264 0.802248 -0.403920 -0.686026 -0.428065 -0.229955 -0.234984 0.257109 -0.222940 -0.681207 0.350190 0.270251 0.280372 0.234851 0.239601 0.328075 0.233081 0.233085 0.216330 0.233490 0.233489 0.00000 -10.06750 -10.00015 -9.99947 -9.99658 -9.99538 -9.96678 -9.95061 -9.94271 -9.93696 -9.93261 -9.92931 -9.92808 -9.92650 -9.92582 -9.92537 -9.90354 -9.20661 -7.03260 -7.01863 -7.01805 -1.02715 -0.96122 -0.94583 -0.89958 -0.84653 -0.81428 -0.78753 -0.78085 -0.74390 -0.71426 -0.70367 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0.44447 0.45708 0.46410 0.46617 0.48006 0.49029 0.50203 0.50469 0.51602 0.52468 0.53709 0.54569 0.54707 0.55684 0.57639 0.58291 0.59882 0.60985 0.62330 0.63488 0.66356 0.67202 0.68468 0.70010 0.71209 0.72102 0.74698 0.75546 0.77048 0.77789 0.78338 0.79852 0.81275 0.81507 0.83758 0.84940 0.85771 0.87268 0.88641 0.91056 0.92950 0.93309 0.95429 0.95615 0.99206 0.99742 1.01786 1.02529 1.03140 1.05688 1.06613 1.07226 1.09679 1.11313 1.13184 1.14180 1.16940 1.18169 1.19260 1.21048 1.23372 1.23916 1.24287 1.26871 1.32511 1.38219 1.44667 1.46012 1.67529 1.70265 1.71922 5.86033 5.90614 5.94329 8.24393 8.93317 22.22108 22.36985 22.42677 22.48289 22.50123 22.55219 22.57243 22.58867 22.60897 22.61575 22.66279 22.69000 22.70732 22.72882 22.77663 22.80114 31.48194 41.49997 41.52468 41.54459 217.78319 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 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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 Cl 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1S|2S 1.21584 0.79197 1.24947 1.04183 1.36123 0.41457 0.25320 0.54439 0.01704 0.01109 0.02084 0.74384 1.22400 0.97507 1.00921 1.09454 0.92263 1.79850 1.78642 1.80233 0.22726 0.22843 0.22763 0.87306 0.71716 0.91497 0.85267 0.63702 0.96489 1.13256 0.85910 0.98071 0.86445 1.33426 1.07524 0.94721 0.39282 0.21543 0.34165 1.13238 0.85932 0.94899 0.89593 0.97308 1.16358 1.28308 0.17322 0.39346 0.48021 1.13252 0.85917 0.97483 0.85716 1.28129 1.04154 1.06042 0.42674 0.22234 0.40116 1.15907 0.83117 0.82002 0.74333 0.96450 0.99705 1.17951 0.12818 0.18466 0.47201 1.17429 0.81372 0.74896 0.43525 0.91337 0.90831 0.80023 -0.07156 -0.36921 0.20828 1.17433 0.81366 0.74905 0.50007 0.93383 0.89835 0.78351 -0.10982 -0.24353 0.23874 1.17435 0.81374 0.75400 0.44957 0.90387 0.92543 0.77264 -0.13669 -0.20673 0.21602 1.17431 0.81374 0.74937 0.47302 0.91898 0.91095 0.79090 -0.02242 -0.26389 0.23713 1.17459 0.81361 0.78897 0.34582 0.92613 0.87261 0.68152 0.43116 0.11138 0.17649 1.17430 0.81388 0.74801 0.62719 0.93344 0.94806 0.75421 0.15847 0.24260 0.20449 1.17442 0.81381 0.73028 0.78714 0.89216 0.80792 0.85038 0.06639 -0.06668 0.23930 1.17435 0.81402 0.76222 0.28534 0.82405 0.93521 0.82055 -0.07578 -0.46745 0.18456 1.17437 0.81400 0.75192 0.56319 0.90730 0.95788 0.75109 0.02579 0.21829 0.23440 1.17443 0.81392 0.72705 0.78431 0.87877 0.79482 0.86983 0.28831 0.01718 0.28878 1.17439 0.81397 0.75461 0.58437 0.91782 0.96201 0.72880 0.06688 0.20145 0.21289 1.17445 0.81410 0.75963 0.52731 0.93307 0.92407 0.73344 0.09711 0.01814 0.23869 1.17441 0.81414 0.75565 0.53299 0.93739 0.91332 0.75203 0.12091 -0.01292 0.24389 1.17449 0.81429 0.80063 0.13967 0.82009 0.86547 0.78773 0.08673 0.09143 0.15566 1.17445 0.81421 0.75147 0.60259 0.76986 0.81931 0.98238 0.01812 0.08444 0.19843 1.17421 0.81436 0.72602 0.68335 0.87246 0.91231 0.93716 0.13406 0.18799 0.22916 0.49897 0.14632 0.51279 0.21615 0.51204 0.20586 0.51494 0.25196 0.51472 0.24706 0.48016 0.18532 0.51306 0.25377 0.51306 0.25377 0.50683 0.27710 0.50854 0.26006 0.50854 0.26006 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 Cl O O O N 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 H 0.078522 0.000354 -0.143431 -0.303270 -0.257166 -0.479495 0.438367 0.261819 0.333786 0.217914 -0.322285 -0.604655 -0.295114 0.742937 -0.398251 -0.637398 -0.417183 -0.220014 -0.231802 0.263820 -0.215271 -0.671087 0.354713 0.271054 0.282101 0.233099 0.238216 0.334515 0.233171 0.233168 0.216064 0.231402 0.231402 0.00000 -4.56018041e-01 1.02936026e+00 -2.54719740e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1591 2.6164 -0.0001 2.8616 -95.3509 -153.1598 -145.0968 0.5853 0.0023 -0.0009 35.8516 -21.9573 -13.8943 0.5853 0.0023 -0.0009 -15.5776 -112.3779 0.0214 19.4037 -81.2372 -0.0206 -1.1218 -57.2802 0.0100 -0.0027 -8214.1491 -3265.4625 -170.5513 229.5342 -0.1568 -11.7126 -0.0912 -0.2639 -0.0820 -2137.0536 -1851.0582 -572.0037 0.0112 -0.0875 18.4958 0 -1368.9713022 6.378E-9 2.873E-5 26.6547932,-16.3247058,-10.3300874,0.4351387,0.0016926,-0.0006877 C01 [X(C16H11Br1Cl1N1O3)] -0.456018 1.0293603 -0.0000255 @ 0.000018713 0.000017784 0.000000441 0.000027602 0.000051990 0.000000569 -0.000010544 -0.000019305 0.000029737 -0.000023145 0.000005992 0.000006096 0.000000063 -0.000031949 0.000009051 0.000120255 -0.000015823 0.000005280 -0.000063258 -0.000088071 -0.000001826 0.000059677 0.000098293 0.000033366 -0.000004482 -0.000025107 -0.000002713 0.000037148 0.000076962 0.000032186 -0.000014329 -0.000016515 -0.000090057 -0.000006155 -0.000034962 0.000002663 0.000034402 -0.000023438 -0.000002517 -0.000038148 0.000030298 0.000000460 0.000005893 -0.000012033 -0.000002815 -0.000029849 -0.000044198 -0.000000761 -0.000022949 -0.000005264 0.000004370 -0.000011978 0.000004387 -0.000000259 0.000010737 -0.000003076 -0.000001875 -0.000038213 0.000029266 -0.000023358 0.000020144 -0.000003601 0.000001327 -0.000044048 0.000008110 0.000000133 0.000001582 0.000006196 -0.000000071 -0.000000230 0.000014708 0.000000696 0.000009972 0.000000657 0.000000056 -0.000008394 0.000012405 0.000000733 -0.000007280 -0.000008899 -0.000000673 -0.000024488 -0.000001689 0.000000067 -0.000003448 -0.000006242 0.000003571 -0.000004294 -0.000006639 -0.000003787 0.000001779 -0.000003413 -0.000000057 0.000003605 -0.000003441 0.000000422 0.000003660 -0.000003383 -0.000000455 369.5330999999998 AuxInfo=1/0/N:22,21,18,19,15,17,12,9,10,8,14,7,16,13,11,20,1,2,6,3,5,4/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:33BrClO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;;s7;s7;s9;s3s8s10;s8;s2s7;s6s12;s9;s1s13s14;s10;s15;s17s18;s4s5s6;s4;s21;s12;s15;s17;s18;s19;s6;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000259245 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C16H11BrClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 369.5330999999998 0 1 AuxInfo=1/0/N:22,21,18,19,15,17,12,9,10,8,14,7,16,13,11,20,1,2,6,3,5,4/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:33BrClO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;;s7;s7;s9;s3s8s10;s8;s2s7;s6s12;s9;s1s13s14;s10;s15;s17s18;s4s5s6;s4;s21;s12;s15;s17;s18;s19;s6;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11211.inp" -scrdir="/scratch/" chk=000259245-Freq.chk nprocshared=4 mem=3GB #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 000259245 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 35 16 16 16 14 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 1 78.9183361 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 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 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| 0.000138 0.000033 0.003880 0.000990 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.451833e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1726.2901053627 251 579 251 81 81 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 0 369.5330999999998 AuxInfo=1/0/N:22,21,18,19,15,17,12,9,10,8,14,7,16,13,11,20,1,2,6,3,5,4/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:33BrClO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;;s7;s7;s9;s3s8s10;s8;s2s7;s6s12;s9;s1s13s14;s10;s15;s17s18;s4s5s6;s4;s21;s12;s15;s17;s18;s19;s6;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.297223 0.000000 7.160792 6.401145 0.000000 4.785416 7.424003 7.059792 0.000000 5.463062 7.162650 4.958435 2.353908 0.000000 3.095095 5.246430 5.529915 2.251465 2.378994 0.000000 4.252098 2.796247 3.605852 6.482568 5.387754 4.278727 0.000000 4.734375 4.110582 2.479508 5.744167 4.260908 3.731993 1.429139 0.000000 5.597704 3.382820 3.612131 7.913300 6.621532 5.740761 1.490598 2.371933 0.000000 6.607883 4.766976 2.480794 8.121370 6.468081 6.113225 2.363181 2.388746 1.430720 0.000000 6.228343 5.171569 1.260157 6.910453 5.081168 5.081039 2.389178 1.509157 2.391287 1.498173 0.000000 4.258065 4.667415 3.114914 4.371241 2.918055 2.482980 2.489105 1.393345 3.713456 3.750940 2.603579 0.000000 2.934314 1.816854 4.850839 6.004164 5.433962 3.756350 1.403360 2.420622 2.663473 3.750612 3.703068 2.850673 0.000000 2.926715 4.150566 4.524552 3.624764 3.020295 1.407839 2.871732 2.425341 4.333776 4.768320 3.869611 1.426466 2.484727 0.000000 6.233925 3.382969 4.878951 9.129663 7.978157 6.908096 2.654131 3.758698 1.408185 2.451993 3.720012 5.060330 3.416885 5.508207 0.000000 1.954838 2.806879 5.217314 4.659714 4.433325 2.445958 2.450210 2.779568 3.904645 4.746418 4.275251 2.456362 1.421236 1.430112 4.811682 0.000000 7.957119 5.834357 3.147892 9.460822 7.694152 7.497101 3.706434 3.765238 2.478807 1.402569 2.613023 5.094378 5.055642 6.165024 2.868229 6.127871 0.000000 7.652174 4.762814 5.235091 10.344820 9.002737 8.160952 3.884584 4.743580 2.432492 2.791497 4.274922 6.118958 4.806436 6.753138 1.421423 6.177308 2.453496 0.000000 8.411970 5.824001 4.544155 10.500091 8.889802 8.423189 4.299422 4.757349 2.835419 2.421953 3.861132 6.143422 5.482257 7.037578 2.475623 6.737163 1.417836 1.415122 0.000000 4.445715 6.581363 5.663413 1.400279 1.254107 1.394223 5.268952 4.407910 6.650653 6.765639 5.521271 3.019011 4.990858 2.511891 7.922114 3.775708 8.087908 9.080816 9.162387 0.000000 6.278225 8.869235 7.733186 1.494334 2.774762 3.635710 7.715055 6.809849 9.088790 9.127136 7.801275 5.416800 7.377618 4.927651 10.368104 6.079316 10.405694 11.515666 11.541844 2.446102 0.000000 6.818504 9.723216 9.212913 2.420988 4.264012 4.659136 8.903338 8.125278 10.329200 10.483801 9.210151 6.738036 8.391998 6.044436 11.550566 7.016899 11.796335 12.761471 12.881189 3.719133 1.524453 0.000000 5.114046 5.759779 2.940004 4.125129 2.193806 2.735850 3.477653 2.172590 4.538912 4.277626 2.892969 1.092375 3.943004 2.187331 5.931077 3.450637 5.504437 6.865578 6.698387 2.726076 4.913207 6.344928 0.000000 5.841884 2.696295 5.792405 9.259707 8.367471 7.009080 2.989915 4.311585 2.185808 3.453991 4.576947 5.478934 3.295656 5.656314 1.092031 4.712401 3.960092 2.183451 3.459098 8.150316 10.582421 11.665131 6.450222 0.000000 8.758760 6.847705 2.966237 9.785151 7.839950 7.965273 4.527893 4.285371 3.465842 2.168761 2.891980 5.494098 5.919242 6.708435 3.963007 6.866986 1.094976 3.456055 2.199343 8.389360 10.602447 12.046468 5.701551 5.054948 0.000000 8.292597 5.196464 6.324351 11.290777 10.037571 9.078099 4.808211 5.777744 3.422849 3.887205 5.369419 7.135552 5.564989 7.674957 2.175649 6.973408 3.442269 1.095730 2.173751 10.059455 12.502414 13.711531 7.921370 2.500256 4.360040 0.000000 9.500058 6.841368 5.295480 11.537111 9.854542 9.487821 5.392771 5.794585 3.930226 3.419894 4.781389 7.169142 6.573102 8.110022 3.461172 7.832018 2.184064 2.177665 1.094959 10.185383 12.540986 13.903692 7.661046 4.353169 2.542414 2.497265 0.000000 2.518199 5.232156 6.482279 2.285995 3.230892 1.024952 4.813207 4.512755 6.303127 6.847347 5.937871 3.384565 4.013044 2.087819 7.352558 2.595779 8.247019 8.675242 9.072649 2.052673 3.779566 4.492328 3.749294 7.307591 8.793240 9.526348 10.155135 0.000000 6.726959 9.143543 7.528002 2.118674 2.714043 3.958951 7.807275 6.814607 9.124834 9.061980 7.695177 5.447562 7.587094 5.133157 10.434910 6.357261 10.294723 11.527167 11.474274 2.696483 1.104825 2.199576 4.836436 10.713426 10.426466 12.535343 12.445453 4.245023 0.000000 6.727058 9.143698 7.528178 2.118672 2.714099 3.959009 7.807420 6.814735 9.125008 9.062157 7.695279 5.447672 7.587232 5.133260 10.435112 6.357378 10.294938 11.527399 11.474512 2.696482 1.104825 2.199577 4.836515 10.713626 10.426676 12.535589 12.445709 4.245067 1.791403 0.000000 7.915860 10.777972 9.847757 3.392568 4.903238 5.643302 9.830781 8.966328 11.226949 11.289001 9.958456 7.572985 9.396571 6.999819 12.484576 8.042599 12.565257 13.657428 13.703143 4.576617 2.161919 1.105087 7.067316 12.648300 12.743121 14.631610 14.702791 5.557115 2.546667 2.546665 0.000000 6.630388 9.626801 9.546883 2.677027 4.687853 4.759971 8.996817 8.313873 10.442270 10.681801 9.464476 6.951979 8.392762 6.146050 11.616557 7.001961 12.015528 12.861731 13.050496 4.002184 2.178869 1.103289 6.656823 11.670520 12.318419 13.782161 14.087886 4.458235 3.114209 2.547516 1.790210 0.000000 6.630294 9.626660 9.546746 2.677033 4.687822 4.759927 8.996696 8.313771 10.442123 10.681653 9.464396 6.951897 8.392642 6.145969 11.616380 7.001860 12.015347 12.861528 13.050290 4.002188 2.178869 1.103289 6.656769 11.670342 12.318244 13.781942 14.087663 4.458199 2.547513 3.114209 1.790210 1.791037 0.000000 C16H11BrClNO3 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 0 369.5330999999998 AuxInfo=1/0/N:22,21,18,19,15,17,12,9,10,8,14,7,16,13,11,20,1,2,6,3,5,4/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:33BrClO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;;s7;s7;s9;s3s8s10;s8;s2s7;s6s12;s9;s1s13s14;s10;s15;s17s18;s4s5s6;s4;s21;s12;s15;s17;s18;s19;s6;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3218295 0.1232758 0.0892353 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= 62960 LenC2= 10195 LenP2D= 32178. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 251 RedAO= T EigKep= 1.84D-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= 239 239 239 239 239 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1368.57813496546 -1367.77491355646 0.803221408998 -1368.47988758591 -0.704974029450 -1366.41064262690 2.069244959016 -1368.91690851208 -2.506265885178 -1368.94621866188 -0.029310149804 -1368.96752570681 -0.021307044934 -1368.97008664864 -0.002560941827 -1368.97111639763 -0.001029748984 -1368.97126870085 -0.000152303221 -1368.97130168339 -0.000032982547 -1368.97130698433 -0.000005300934 -1368.97130843260 -0.000001448277 -1368.97130866309 -0.000000230490 -1368.97130868223 -0.000000019134 -1368.97130868409 -0.000000001865 -1368.97130868420 -0.000000000107 -1368.97130868423 -0.000000000030 -1368.97130868420 0.000000000036 -1368.97130868 19 1.354531826346e+03 -6.659839183714e+03 2.210045943321e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 211039 IEndB= 211039 NGot= 402653184 MDV= 402522038 LenX= 402522038 LenY= 402458596 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. Fock matrices will be formed incrementally for 20 cycles. 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= 402652599 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 100 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 1.05D+03 2.01D+01. AX will form 100 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 2.64D+02 2.42D+00. 99 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 1.85D+00 2.05D-01. 99 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 1.95D-03 4.25D-03. 89 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 6.76D-07 7.67D-05. 26 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 8.14D-11 1.14D-06. 2 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 1.62D-14 2.18D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 514 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 392.198 9.513 256.725 0.008 -0.006 87.316 679.136 5.504 595.665 0.008 -0.029 132.841 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3572.900S 2018-02-21T07:30:30.000+01:00 -100.72760 -18.81570 -18.77006 -18.76831 -14.06640 -10.06750 -10.00015 -9.99946 -9.99658 -9.99537 -9.96679 -9.95061 -9.94271 -9.93696 -9.93261 -9.92931 -9.92808 -9.92650 -9.92582 -9.92537 -9.90354 -9.20661 -7.03259 -7.01862 -7.01804 -1.02715 -0.96122 -0.94584 -0.89958 -0.84653 -0.81428 -0.78753 -0.78085 -0.74390 -0.71426 -0.70367 -0.69143 -0.67798 -0.62802 -0.61952 -0.58019 -0.56973 -0.55536 -0.53282 -0.53004 -0.50353 -0.48833 -0.47280 -0.45781 -0.45007 -0.43774 -0.42154 -0.41547 -0.41337 -0.41180 -0.40549 -0.39955 -0.39886 -0.37924 -0.37147 -0.37120 -0.37112 -0.35840 -0.35076 -0.34193 -0.33364 -0.33363 -0.32334 -0.32101 -0.31962 -0.30429 -0.29979 -0.28855 -0.27486 -0.26636 -0.25469 -0.24710 -0.24614 -0.24179 -0.21643 -0.20833 -0.13018 -0.08524 -0.08403 -0.05697 -0.04044 -0.02119 -0.01033 0.00617 0.02574 0.04164 0.04266 0.05201 0.07975 0.09057 0.09282 0.09436 0.10139 0.11131 0.11344 0.12243 0.12652 0.13104 0.14223 0.15145 0.15557 0.15590 0.16855 0.17347 0.18176 0.18570 0.19249 0.19387 0.19681 0.22080 0.22382 0.23450 0.24005 0.24571 0.25097 0.25568 0.25961 0.26287 0.26826 0.27053 0.27403 0.28424 0.28864 0.29331 0.29717 0.30328 0.30558 0.31304 0.32527 0.32668 0.33641 0.34233 0.34486 0.34774 0.35074 0.36345 0.36685 0.37080 0.38148 0.38155 0.38731 0.39725 0.39741 0.40054 0.41302 0.42134 0.42766 0.43492 0.44363 0.44445 0.45708 0.46409 0.46617 0.48005 0.49029 0.50203 0.50469 0.51604 0.52468 0.53710 0.54569 0.54708 0.55685 0.57639 0.58292 0.59882 0.60985 0.62330 0.63488 0.66357 0.67203 0.68470 0.70010 0.71209 0.72102 0.74699 0.75546 0.77048 0.77790 0.78337 0.79852 0.81275 0.81507 0.83759 0.84940 0.85771 0.87268 0.88641 0.91056 0.92951 0.93310 0.95429 0.95615 0.99206 0.99741 1.01785 1.02529 1.03141 1.05688 1.06614 1.07226 1.09678 1.11314 1.13184 1.14180 1.16940 1.18169 1.19260 1.21049 1.23372 1.23916 1.24286 1.26871 1.32510 1.38218 1.44667 1.46012 1.67528 1.70264 1.71922 5.86035 5.90615 5.94331 8.24395 8.93318 22.22108 22.36985 22.42677 22.48289 22.50123 22.55219 22.57243 22.58867 22.60897 22.61575 22.66279 22.69000 22.70732 22.72882 22.77663 22.80114 31.48194 41.49997 41.52468 41.54459 217.78320 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 Cl O O O N 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 H 0.078532 0.000371 -0.143440 -0.303279 -0.257136 -0.479462 0.438460 0.261888 0.333587 0.218116 -0.322270 -0.604613 -0.295166 0.742832 -0.398299 -0.637432 -0.417184 -0.220007 -0.231817 0.263746 -0.215268 -0.671090 0.354718 0.271073 0.282099 0.233093 0.238216 0.334519 0.233174 0.233171 0.216065 0.231403 0.231403 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 Br Cl O O O N C C C C C C C C C C C C C C C C 0.078532 0.000371 -0.143440 -0.303279 -0.257136 -0.144943 0.438460 0.261888 0.333587 0.218116 -0.322270 -0.249896 -0.295166 0.742832 -0.127227 -0.637432 -0.135086 0.013086 0.006399 0.263746 0.251076 0.007781 0.00000 4.92466508e-01 1.01253716e+00 2.52960017e-05 3.92198444e+02 9.51318921e+00 2.56725337e+02 8.12422111e-03 -6.34172105e-03 8.73155218e+01 -1.1539 0.0008 0.0012 0.0017 2.5394 3.1937 17.5345 35.3127 50.8723 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 17.3041 35.3077 50.8714 58.3823 62.9866 71.9185 103.3155 126.6015 134.7130 153.8262 162.4898 184.3873 204.0887 223.2046 229.2237 252.2519 268.0902 280.2762 303.9426 317.2401 360.2659 366.1381 423.1171 468.0954 486.0419 491.1136 535.7311 537.4416 611.9029 618.0562 622.0296 670.6206 671.5421 705.8171 725.8014 730.4920 747.7148 763.3753 789.5535 792.1708 799.9026 838.3299 848.5064 873.3801 904.7430 963.8484 970.9230 976.2251 1000.4646 1001.3680 1012.8745 1036.0224 1056.8976 1082.0537 1112.7132 1134.8418 1139.0272 1164.8148 1170.7460 1198.6223 1200.3789 1250.3720 1276.4848 1290.9002 1332.6281 1360.3316 1368.5558 1401.4711 1423.4023 1432.7193 1449.7421 1463.7218 1472.5693 1475.3722 1487.6998 1505.0137 1559.7515 1592.2445 1604.9467 1622.0015 1638.8222 1661.2471 2997.3579 3011.4972 3071.1013 3094.6316 3109.1896 3136.4466 3149.9104 3166.3152 3178.1787 3185.9243 3490.7455 2.8529 4.2721 12.9317 4.9893 8.0557 4.5932 4.4610 8.8321 4.6128 5.4621 6.3155 17.6200 8.1131 4.6373 17.1813 1.2338 7.0161 8.3621 7.3678 13.7400 5.5368 3.7802 3.7994 6.6675 4.4487 8.3561 7.5098 5.6230 7.4214 9.5748 4.3089 7.0173 2.1581 4.1558 7.0591 2.4740 5.9486 1.4906 4.4059 9.0175 1.0957 3.1655 4.4981 6.3707 1.4717 1.4405 6.6062 1.5267 1.3603 5.6335 2.8854 2.3755 4.4936 2.5530 2.2163 2.3521 1.4601 3.2959 1.2261 2.1903 2.5416 1.1317 2.9534 1.7179 3.4829 1.4648 5.3657 1.2654 4.9003 2.5442 2.7605 1.0402 4.7287 1.0712 1.1077 2.6345 5.9082 7.1859 7.7920 7.8953 10.9029 7.8891 1.0358 1.0580 1.1070 1.0986 1.1029 1.0863 1.0916 1.0981 1.0934 1.0955 1.0759 0.0005 0.0031 0.0197 0.0100 0.0188 0.0140 0.0281 0.0834 0.0493 0.0762 0.0982 0.3530 0.1991 0.1361 0.5319 0.0463 0.2971 0.3870 0.4010 0.8147 0.4234 0.2986 0.4008 0.8608 0.6192 1.1875 1.2699 0.9569 1.6372 2.1549 0.9823 1.8594 0.5734 1.2198 2.1910 0.7778 1.9595 0.5118 1.6183 3.3341 0.4131 1.3107 1.9080 2.8632 0.7098 0.7885 3.6692 0.8572 0.8022 3.3282 1.7441 1.5023 2.9574 1.7612 1.6168 1.7847 1.1161 2.6348 0.9902 1.8540 2.1577 1.0424 2.8354 1.6867 3.6442 1.5971 5.9211 1.4643 5.8496 3.0770 3.4184 1.3131 6.0415 1.3739 1.4445 3.5159 8.4686 10.7338 11.8255 12.2383 17.2527 12.8277 5.4830 5.6535 6.1517 6.1986 6.2817 6.2960 6.3814 6.4862 6.5068 6.5514 7.7240 0.6511 0.7954 1.2991 0.8932 2.8526 0.0713 0.7068 0.3537 7.0450 1.9386 3.9566 1.1398 0.8095 0.0007 0.0768 0.6881 4.1121 13.5892 8.4698 2.9176 0.6350 8.4480 2.8118 11.2090 5.8820 8.8077 0.3373 3.1980 6.8809 10.9089 3.2151 0.3034 9.1867 4.2656 7.0838 115.3536 7.7505 58.1242 9.4688 9.0931 4.4200 0.3999 39.1647 45.4391 0.9268 12.8956 8.8539 20.2998 0.0548 5.4150 35.7623 77.5536 307.6979 48.0529 19.5119 30.2619 5.2118 751.3556 3.3795 5.9534 21.4367 0.0003 29.3657 18.6983 174.2150 5.4493 33.7666 25.9732 19.5703 15.0457 76.5350 12.6537 3.7997 45.0931 57.3744 724.4661 146.4972 111.8361 180.9305 74.7871 41.9873 208.7414 22.0438 21.7474 6.9294 28.4282 43.3214 2.7051 7.8012 27.7882 19.3329 8.3452 65.3799 35 17 8 8 8 7 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 1 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 0.08 0.00 0.00 0.07 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 0.33 0.00 0.00 -0.07 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 0.11 0.00 0.00 0.09 0.00 0.00 -0.02 -0.15 -0.17 -0.18 0.15 0.17 -0.18 0.00 0.00 0.31 0.15 0.18 0.47 -0.15 -0.18 0.47 0.00 0.00 0.05 0.00 0.00 -0.07 0.00 0.00 0.22 0.00 0.00 -0.07 0.00 0.00 -0.13 0.00 0.00 0.07 0.00 0.00 0.02 0.00 0.00 0.09 0.00 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 0.13 0.00 0.00 0.12 0.00 0.00 0.01 0.00 0.00 0.08 0.00 0.00 -0.13 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 -0.17 0.00 0.00 -0.10 0.00 0.00 -0.05 0.00 0.00 -0.24 0.00 0.00 0.02 0.00 0.00 0.15 0.00 0.00 -0.18 0.00 0.00 0.05 0.00 0.00 -0.25 0.00 0.00 -0.14 0.00 0.00 0.10 -0.06 -0.22 -0.40 0.06 0.22 -0.40 0.00 0.00 -0.11 0.06 0.22 0.18 -0.06 -0.22 0.18 0.00 0.00 0.19 0.00 0.00 -0.39 0.00 0.00 -0.05 0.00 0.00 0.09 0.00 0.00 -0.17 0.00 0.00 0.02 0.00 0.00 -0.15 0.00 0.00 -0.13 0.00 0.00 -0.06 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 -0.12 0.00 0.00 -0.18 0.00 0.00 -0.06 0.00 0.00 0.02 0.00 0.00 -0.07 0.00 0.00 0.21 0.00 0.00 0.21 0.00 0.00 0.31 0.00 0.00 -0.03 0.00 0.00 0.07 0.00 0.00 -0.05 0.00 0.00 -0.12 0.00 0.00 -0.05 0.00 0.00 0.29 0.00 0.00 0.28 0.00 0.00 0.47 0.00 0.00 0.12 0.06 0.04 0.11 -0.06 -0.04 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