Gaussian 09 GINC-KIMIK2031 CBGUSER 000264151 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 276.08549999999985 0 1 AuxInfo=1/0/N:15,13,6,11,8,12,5,7,14,9,10,1,4,3,2/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:24BrSOO1C3CC3C3C3C3CC3C3C3C3HHHHHHHHH/rB:;;;;s5;;s5s7;s3s7;s3s4s5;s2s6;s7;s9;s1s12;s13s14;s6;s6;s8;s11;s11;s12;s13;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10181.inp" -scrdir="/scratch/" chk=000264151.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 000264151 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 32 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 9 11 11 12 12 13 13 14 15 14 11 24 9 10 10 6 8 10 11 16 17 8 9 12 18 13 19 20 14 21 15 22 15 23 1.905 1.8178 1.3496 1.3677 1.4369 1.2001 1.5036 1.3525 1.4699 1.5248 1.1119 1.1142 1.448 1.4097 1.4133 1.0939 1.4125 1.1087 1.1085 1.3861 1.0926 1.3843 1.0909 1.4128 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 9 6 6 8 5 5 5 11 11 16 8 8 9 5 5 7 3 3 7 3 3 4 2 2 2 6 6 19 7 7 14 9 9 15 1 1 12 13 13 14 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 24 10 8 10 10 11 16 17 16 17 17 9 12 12 7 18 18 7 13 13 4 5 5 6 19 20 19 20 20 14 21 21 15 22 22 12 15 15 14 23 23 99.6283 120.9561 123.3386 115.5409 121.1205 111.0263 110.4078 109.1464 110.4732 110.4158 105.2104 118.4308 123.3667 118.2024 120.6756 121.5398 117.7846 121.8527 115.8331 122.3141 111.9428 116.96 131.0967 109.8246 110.7769 106.7585 111.3414 111.5012 106.5052 119.3503 119.4428 121.2069 118.4429 119.3845 122.1725 119.456 118.649 121.895 119.7953 120.1477 120.057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 24 10 10 9 9 8 8 8 10 10 10 6 6 10 10 6 6 8 8 5 5 5 16 16 16 17 17 17 9 9 12 12 8 8 12 12 8 8 9 9 3 3 7 7 7 7 21 21 9 9 22 22 1 1 12 12 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 11 11 11 9 9 10 10 6 6 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 6 19 20 7 13 4 5 11 16 17 11 16 17 7 18 7 18 3 4 3 4 2 19 20 2 19 20 2 19 20 5 18 5 18 3 13 3 13 14 21 14 21 15 22 15 22 1 15 1 15 14 23 14 23 13 23 13 23 -75.2566 48.1472 163.7157 0.0176 -179.9151 179.2592 -0.522 109.4723 -13.404 -128.5862 -70.605 166.5187 51.3365 179.3869 -0.4873 -0.5317 179.5942 -179.1407 1.1285 0.7838 -178.9469 -175.7712 61.1567 -57.6431 -52.9325 -176.0047 65.1955 63.0303 -60.0418 -178.8416 0.0043 179.883 -179.8773 0.0014 0.261 -179.8107 -179.8512 0.0771 179.8458 -0.1518 -0.036 179.9663 179.8698 -0.1151 -0.0625 179.9525 179.991 -0.0175 -0.0114 179.9801 0.0069 -179.9874 179.9914 -0.0029 -179.9758 0.0186 0.0327 -179.973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 144 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 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6216 NPrTT= 30954 LenC2= 5633 LenP2D= 18904. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 177 RedAO= T EigKep= 5.72D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00392 0.00443 0.00646 0.01324 0.01447 0.01763 0.01863 0.01952 0.01998 0.02023 0.02039 0.02099 0.02107 0.02137 0.02169 0.02199 0.04249 0.04667 0.05086 0.05265 0.05619 0.09159 0.11337 0.12801 0.13712 0.14338 0.15323 0.16001 0.16019 0.16135 0.17280 0.18121 0.20905 0.22159 0.22529 0.22795 0.23687 0.23971 0.24852 0.24998 0.25048 0.25223 0.26066 0.26461 0.30113 0.31307 0.32152 0.32338 0.32570 0.32771 0.33001 0.34369 0.34390 0.34527 0.34704 0.35426 0.38048 0.39771 0.40973 0.43364 0.44553 0.46832 0.48080 0.48458 0.53854 0.98253 RFO step: Lambda=-5.53381959D-07. 1 2 0.00067092 0.00000034 0.00000105 0.00000102 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 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 3.70306 3.58356 2.61854 2.64140 2.73925 2.35654 2.86497 2.60867 2.78949 2.92800 2.08723 2.09045 2.73753 2.69320 2.69063 2.07283 2.66419 2.07943 2.08326 2.64860 2.06812 2.66088 2.06591 2.68034 2.06596 1.67543 2.12694 2.15270 2.02939 2.10107 1.95445 1.92220 1.90874 1.90359 1.89146 1.88173 2.06074 2.15289 2.06955 2.13016 2.08340 2.06962 2.11108 2.04907 2.12303 2.04072 2.03634 2.20612 1.95921 1.89228 1.81929 1.94083 1.94283 1.90470 2.08469 2.08885 2.10965 2.08116 2.08539 2.11663 2.08419 2.07628 2.12272 2.08522 2.09740 2.10057 -1.22249 0.92844 2.95582 0.00566 -3.13777 3.13886 -0.00722 1.86993 -0.25149 -2.31638 -1.26403 2.89773 0.83284 -3.12991 0.01400 0.00375 -3.13553 3.13670 -0.00986 0.00250 3.13913 -3.09627 1.06350 -1.06437 -0.96418 -3.08760 1.06771 1.07999 -1.04343 3.11189 -0.00548 3.13381 3.13995 -0.00394 0.00074 -3.13893 3.13869 -0.00099 3.13873 -0.00283 0.00099 -3.14057 -3.13935 0.00221 0.00040 -3.14123 3.14120 -0.00043 -0.00043 3.14113 0.00019 -3.14142 -3.14136 0.00021 3.14138 -0.00019 -0.00017 3.14144 0.00000 -0.00027 0.00009 0.00002 -0.00009 -0.00009 -0.00002 -0.00007 0.00019 -0.00005 0.00003 0.00001 0.00008 -0.00003 0.00001 0.00001 0.00005 0.00005 0.00002 0.00003 0.00001 -0.00003 0.00000 0.00006 0.00002 0.00000 0.00005 0.00006 -0.00007 0.00001 0.00004 -0.00003 -0.00002 0.00002 -0.00003 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00014 -0.00005 -0.00009 0.00009 -0.00001 0.00000 -0.00003 -0.00004 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00005 -0.00001 -0.00004 0.00002 0.00002 -0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00004 0.00003 0.00000 -0.00003 0.00004 0.00000 -0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00014 -0.00090 -0.00029 -0.00017 0.00007 -0.00035 0.00025 -0.00016 0.00049 -0.00003 0.00009 0.00005 0.00028 -0.00013 0.00004 0.00000 0.00023 0.00008 0.00006 0.00001 0.00007 -0.00014 0.00001 0.00030 0.00004 0.00018 0.00036 0.00001 -0.00022 0.00021 0.00037 0.00002 -0.00012 0.00005 0.00031 -0.00067 -0.00005 0.00002 0.00003 -0.00005 0.00041 -0.00037 -0.00001 -0.00001 0.00002 0.00037 -0.00046 0.00010 0.00055 0.00039 0.00034 -0.00031 -0.00017 -0.00080 0.00011 -0.00010 -0.00002 -0.00010 -0.00019 0.00029 0.00014 0.00010 -0.00024 0.00018 -0.00004 -0.00014 -0.00140 -0.00114 -0.00171 0.00004 -0.00001 -0.00005 -0.00024 -0.00018 -0.00051 0.00036 -0.00032 -0.00065 0.00023 -0.00032 -0.00027 -0.00019 -0.00013 0.00044 0.00023 0.00031 0.00010 0.00055 -0.00012 0.00122 0.00086 0.00019 0.00152 0.00026 -0.00041 0.00093 -0.00003 -0.00008 0.00005 0.00000 0.00011 0.00015 0.00003 0.00007 -0.00012 -0.00010 -0.00004 -0.00001 -0.00001 -0.00001 -0.00005 -0.00006 0.00000 -0.00001 -0.00003 -0.00004 0.00000 0.00001 0.00000 0.00002 0.00002 0.00001 0.00003 0.00002 -0.00003 -0.00064 0.00051 0.00016 -0.00052 0.00008 -0.00029 -0.00009 0.00028 -0.00025 0.00006 0.00000 0.00005 -0.00004 -0.00002 0.00000 -0.00004 0.00015 0.00003 0.00005 -0.00001 0.00001 -0.00002 -0.00008 0.00003 -0.00010 -0.00003 0.00027 -0.00020 -0.00008 -0.00008 -0.00008 -0.00015 0.00039 -0.00043 0.00037 0.00002 -0.00005 0.00004 -0.00004 0.00001 0.00003 0.00000 0.00002 -0.00003 0.00035 0.00012 -0.00047 0.00021 0.00002 0.00015 -0.00003 -0.00024 -0.00010 -0.00003 0.00005 -0.00001 0.00002 -0.00011 0.00009 0.00011 -0.00011 0.00001 0.00000 0.00019 -0.00019 0.00048 0.00059 0.00056 -0.00006 0.00018 -0.00052 -0.00056 -0.00013 -0.00052 -0.00083 0.00047 0.00008 -0.00023 -0.00001 0.00005 -0.00063 -0.00057 0.00032 0.00027 0.00090 0.00085 -0.00044 -0.00059 -0.00027 -0.00032 -0.00047 -0.00015 0.00009 -0.00006 0.00026 -0.00001 -0.00006 0.00010 0.00004 0.00036 0.00011 0.00026 0.00001 -0.00011 -0.00012 0.00000 -0.00002 -0.00025 -0.00019 0.00000 0.00005 -0.00004 0.00000 -0.00003 0.00001 0.00000 -0.00001 -0.00006 -0.00006 0.00005 0.00005 0.00000 0.00001 -0.00018 -0.00154 0.00023 -0.00001 -0.00045 -0.00027 -0.00003 -0.00025 0.00077 -0.00027 0.00015 0.00005 0.00033 -0.00017 0.00002 0.00000 0.00019 0.00023 0.00009 0.00006 0.00006 -0.00013 -0.00001 0.00022 0.00006 0.00008 0.00033 0.00028 -0.00042 0.00013 0.00029 -0.00006 -0.00027 0.00044 -0.00012 -0.00030 -0.00003 -0.00003 0.00006 -0.00009 0.00042 -0.00034 0.00000 0.00001 -0.00001 0.00072 -0.00034 -0.00038 0.00076 0.00040 0.00049 -0.00033 -0.00040 -0.00090 0.00008 -0.00005 -0.00003 -0.00008 -0.00030 0.00038 0.00025 -0.00001 -0.00024 0.00018 0.00015 -0.00033 -0.00092 -0.00055 -0.00116 -0.00002 0.00018 -0.00057 -0.00080 -0.00032 -0.00103 -0.00047 0.00015 -0.00057 0.00000 -0.00033 -0.00022 -0.00082 -0.00071 0.00076 0.00050 0.00121 0.00096 0.00011 -0.00071 0.00095 0.00053 -0.00029 0.00137 0.00035 -0.00047 0.00119 -0.00004 -0.00015 0.00015 0.00004 0.00047 0.00026 0.00029 0.00008 -0.00023 -0.00022 -0.00004 -0.00003 -0.00026 -0.00021 -0.00006 -0.00001 -0.00005 -0.00001 -0.00006 -0.00002 0.00000 0.00001 -0.00005 -0.00005 0.00007 0.00006 0.00003 0.00003 3.70288 3.58201 2.61877 2.64139 2.73880 2.35627 2.86493 2.60842 2.79026 2.92773 2.08738 2.09051 2.73786 2.69302 2.69065 2.07284 2.66438 2.07966 2.08336 2.64866 2.06818 2.66075 2.06590 2.68056 2.06602 1.67550 2.12727 2.15298 2.02897 2.10120 1.95475 1.92215 1.90847 1.90403 1.89134 1.88143 2.06071 2.15286 2.06961 2.13007 2.08383 2.06928 2.11108 2.04908 2.12303 2.04144 2.03600 2.20574 1.95997 1.89268 1.81978 1.94050 1.94244 1.90381 2.08477 2.08880 2.10962 2.08108 2.08510 2.11700 2.08443 2.07626 2.12249 2.08540 2.09755 2.10024 -1.22341 0.92789 2.95467 0.00564 -3.13759 3.13829 -0.00802 1.86961 -0.25253 -2.31685 -1.26388 2.89717 0.83284 -3.13024 0.01378 0.00293 -3.13624 3.13746 -0.00935 0.00371 3.14008 -3.09616 1.06278 -1.06343 -0.96365 -3.08789 1.06909 1.08034 -1.04390 3.11307 -0.00552 3.13367 3.14010 -0.00390 0.00121 -3.13867 3.13897 -0.00091 3.13850 -0.00305 0.00095 -3.14060 -3.13961 0.00200 0.00034 -3.14124 3.14115 -0.00045 -0.00049 3.14110 0.00019 -3.14142 -3.14141 0.00016 3.14145 -0.00012 -0.00014 3.14147 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000266 0.000044 0.002446 0.000671 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.353252e-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 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 9 11 11 12 12 13 13 14 15 14 11 24 9 10 10 6 8 10 11 16 17 8 9 12 18 13 19 20 14 21 15 22 15 23 1.9596 1.8963 1.3857 1.3978 1.4496 1.247 1.5161 1.3804 1.4761 1.5494 1.1045 1.1062 1.4486 1.4252 1.4238 1.0969 1.4098 1.1004 1.1024 1.4016 1.0944 1.4081 1.0932 1.4184 1.0933 -DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = 0.0001|-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 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 11 9 6 6 8 5 5 5 11 11 16 8 8 9 5 5 7 3 3 7 3 3 4 2 2 2 6 6 19 7 7 14 9 9 15 1 1 12 13 13 14 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 24 10 8 10 10 11 16 17 16 17 17 9 12 12 7 18 18 7 13 13 4 5 5 6 19 20 19 20 20 14 21 21 15 22 22 12 15 15 14 23 23 95.9948 121.8649 123.3404 116.2755 120.3826 111.9819 110.1342 109.3627 109.0678 108.3729 107.815 118.0716 123.3517 118.5763 122.0493 119.3702 118.5804 120.9561 117.4029 121.6409 116.9245 116.6738 126.4011 112.2546 108.4196 104.2379 111.2013 111.3161 109.1314 119.4437 119.6822 120.8741 119.242 119.4843 121.2738 119.4151 118.9619 121.623 119.474 120.1724 120.3536 -DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 24 10 10 9 9 8 8 8 10 10 10 6 6 10 10 6 6 8 8 5 5 5 16 16 16 17 17 17 9 9 12 12 8 8 12 12 8 8 9 9 3 3 7 7 7 7 21 21 9 9 22 22 1 1 12 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 11 11 11 9 9 10 10 6 6 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 6 19 20 7 13 4 5 11 16 17 11 16 17 7 18 7 18 3 4 3 4 2 19 20 2 19 20 2 19 20 5 18 5 18 3 13 3 13 14 21 14 21 15 22 15 22 1 15 1 15 14 23 14 23 13 23 13 -70.0433 53.1957 169.3561 0.3242 -179.7811 179.8435 -0.4135 107.139 -14.4095 -132.719 -72.4236 166.028 47.7185 -179.3306 0.8021 0.2148 -179.6526 179.7199 -0.5648 0.1435 179.8588 -177.4032 60.9339 -60.9842 -55.2435 -176.9065 61.1755 61.8789 -59.784 178.2979 -0.3142 179.5541 179.9057 -0.226 0.0427 -179.8476 179.8335 -0.0567 179.8359 -0.1622 0.0568 -179.9413 -179.8713 0.1267 0.0227 -179.9794 179.9773 -0.0247 -0.0247 179.9733 0.0111 -179.9903 -179.9869 0.0118 179.988 -0.0106 -0.0099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.08549999999985 AuxInfo=1/0/N:15,13,6,11,8,12,5,7,14,9,10,1,4,3,2/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:24BrSOO1C3CC3C3C3C3CC3C3C3C3HHHHHHHHH/rB:;;;;s5;;s5s7;s3s7;s3s4s5;s2s6;s7;s9;s1s12;s13s14;s6;s6;s8;s11;s11;s12;s13;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.267109 0.000000 6.030014 6.174689 0.000000 8.055785 4.722495 2.189478 0.000000 6.581877 4.107057 2.477991 2.433047 0.000000 7.885724 2.740357 3.824461 2.942056 1.503601 0.000000 4.177354 6.362336 2.427484 4.038880 2.434000 3.843191 0.000000 5.370811 5.021662 2.823074 3.605635 1.352484 2.515015 1.448043 0.000000 4.664053 6.808107 1.367690 3.453716 2.810226 4.311128 1.409667 2.455130 0.000000 6.927313 4.797879 1.436946 1.200086 1.469861 2.515370 2.850976 2.458582 2.440740 0.000000 8.700281 1.817844 4.430115 3.233563 2.496185 1.524773 4.709595 3.490112 5.049395 3.120416 0.000000 2.854367 7.467573 3.692087 5.446800 3.740580 5.033648 1.413343 2.519044 2.422356 4.263065 5.894967 0.000000 4.164029 8.188878 2.355717 4.542153 4.221961 5.721286 2.472075 3.772666 1.412512 3.698544 6.408826 2.833142 0.000000 1.905033 8.709992 4.125617 6.162692 4.849765 6.245446 2.416446 3.767178 2.759134 5.052688 7.058020 1.386092 2.419911 0.000000 2.864607 9.040912 3.620905 5.800555 5.058062 6.548218 2.825503 4.271898 2.402932 4.841526 7.291932 2.446766 1.384303 1.412810 0.000000 7.847659 2.874722 4.624419 4.013756 2.159453 1.111945 4.087732 2.648243 4.854698 3.450948 2.178852 5.059908 6.254717 6.376289 6.897976 0.000000 8.555896 2.965755 4.081315 2.819184 2.145018 1.114168 4.481523 3.269911 4.760227 2.717791 2.179800 5.723150 6.131278 6.869505 7.057090 1.768579 0.000000 5.442500 5.003178 3.915934 4.549785 2.138590 2.770054 2.184066 1.093880 3.432899 3.464756 3.733519 2.743536 4.648922 4.119591 4.911150 2.448831 3.607516 0.000000 9.006125 2.442089 4.120548 2.608597 2.779870 2.187402 4.948386 3.942996 4.977999 2.841724 1.108742 6.236883 6.255553 7.263241 7.285506 3.109244 2.539289 4.433447 0.000000 8.278089 2.386512 4.604492 3.837420 2.754587 2.189239 4.539226 3.401046 5.008617 3.506681 1.108520 5.579270 6.313292 6.738401 7.067463 2.574840 3.112657 3.522705 1.776650 0.000000 2.978407 7.466778 4.588540 6.121676 4.102420 5.178004 2.170103 2.758900 3.414561 4.921675 6.053423 1.092573 3.925710 2.164322 3.440446 4.971403 5.934569 2.530371 6.568205 5.664723 0.000000 5.035807 8.669351 2.559161 4.594277 4.828690 6.284706 3.447434 4.622425 2.167329 3.995915 6.882890 3.923592 1.090875 3.425477 2.171284 6.946047 6.582526 5.579512 6.563492 6.864960 5.016150 0.000000 2.964060 10.103705 4.505562 6.693836 6.126749 7.622959 3.919123 5.365685 3.402933 5.810968 8.339231 3.429523 2.152569 2.177241 1.093787 7.989884 8.104725 5.987986 8.280421 8.102611 4.334029 2.514596 0.000000 10.916508 1.349589 6.268694 4.482457 4.437695 3.068164 6.846992 5.558450 7.100201 4.838895 2.438568 8.068293 8.462336 9.255948 9.443541 3.421715 2.794063 5.704504 2.634917 3.345614 8.181304 8.821586 10.487068 0.000000 1.0429528 0.1388671 0.1242301 -9.97670 -9.95341 -9.95273 -9.95243 -9.94253 -9.94219 -9.93598 -9.93537 -9.92461 -7.68254 -5.70588 -5.70041 -5.69081 -1.05155 -0.98367 -0.83352 -0.79908 -0.77477 -0.75096 -0.71810 -0.69674 -0.66206 -0.61185 -0.60179 -0.58857 -0.56115 -0.53379 -0.48225 -0.47455 -0.44360 -0.44149 -0.43057 -0.42882 -0.42006 -0.40156 -0.38968 -0.38918 -0.37803 -0.36962 -0.35830 -0.35378 -0.33641 -0.32222 -0.31728 -0.31566 -0.28701 -0.27561 -0.26953 -0.25004 -0.24692 -0.22117 -0.20489 -0.11368 -0.06423 -0.05539 -0.04565 0.00927 0.02040 0.03179 0.03720 0.04487 0.04924 0.06394 0.08106 0.09015 0.09546 0.10004 0.11604 0.12680 0.13700 0.14572 0.15459 0.16285 0.17522 0.17888 0.19444 0.20496 0.21510 0.21882 0.22696 0.23007 0.24155 0.25918 0.27011 0.28065 0.29342 0.29858 0.30114 0.30615 0.31770 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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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.21318 0.79331 1.05938 1.25678 1.35537 0.26221 0.42989 0.54203 0.01472 0.02081 0.01918 0.74099 1.22744 0.97627 1.00990 1.06728 0.86937 1.79197 1.79752 1.80878 0.21199 0.21102 0.20973 0.61875 0.69185 0.82896 0.39691 0.61012 0.91897 1.13236 0.85923 0.95399 0.89413 1.00577 1.21101 1.22460 0.12209 0.37733 0.44813 1.13244 0.85919 0.97526 0.83405 1.20094 1.17746 1.03377 0.30342 0.29188 0.34898 1.17433 0.81394 0.75426 0.38724 0.94565 0.87169 0.79691 -0.15927 -0.08799 0.20281 1.17426 0.81414 0.72210 0.68075 0.86381 0.93395 0.88424 0.12154 0.18057 0.10657 1.17425 0.81394 0.75437 0.36835 0.92788 0.90327 0.81983 -0.11434 -0.24126 0.19459 1.17438 0.81385 0.75483 0.57624 0.92526 0.94359 0.75186 0.05807 0.22058 0.21713 1.17436 0.81379 0.77325 0.33316 0.84330 0.89928 0.82426 -0.02312 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.08549999999985 AuxInfo=1/0/N:15,13,6,11,8,12,5,7,14,9,10,1,4,3,2/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:24BrSOO1C3CC3C3C3C3CC3C3C3C3HHHHHHHHH/rB:;;;;s5;;s5s7;s3s7;s3s4s5;s2s6;s7;s9;s1s12;s13s14;s6;s6;s8;s11;s11;s12;s13;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.463328 0.000000 6.151285 6.326881 0.000000 8.257949 4.781491 2.300723 0.000000 6.693294 4.245502 2.490233 2.432862 0.000000 7.990728 2.867472 3.856975 2.909163 1.516075 0.000000 4.251057 6.519956 2.456471 4.139671 2.475187 3.888024 0.000000 5.441347 5.176236 2.826975 3.648238 1.380448 2.550421 1.448640 0.000000 4.754174 6.981157 1.397768 3.586015 2.853175 4.367822 1.425178 2.464297 0.000000 7.053936 4.946024 1.449550 1.247029 1.476133 2.541428 2.896118 2.479084 2.488819 0.000000 8.805281 1.896336 4.505576 3.260947 2.541219 1.549433 4.769229 3.538449 5.133558 3.198058 0.000000 2.915843 7.616358 3.738936 5.561229 3.788370 5.078979 1.423818 2.528588 2.449415 4.319230 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2.518432 4.432640 0.000000 8.384844 2.416555 4.724791 3.931209 2.822967 2.204066 4.615438 3.458105 5.124726 3.626513 1.102414 5.636661 6.428174 6.824733 7.180678 2.539970 3.097903 3.519061 1.794803 0.000000 3.024618 7.602162 4.632872 6.217672 4.148538 5.216987 2.183624 2.774326 3.443755 4.974451 6.088817 1.094403 3.940662 2.176322 3.455015 4.994226 6.006258 2.559459 6.607735 5.695114 0.000000 5.108252 8.854092 2.607315 4.773045 4.876337 6.352668 3.457321 4.632030 2.167937 4.056341 6.985784 3.939335 1.093233 3.442807 2.185427 6.990763 6.664434 5.598839 6.689027 7.004856 5.033731 0.000000 3.019827 10.282523 4.570241 6.870924 6.188604 7.693903 3.938567 5.385666 3.425584 5.884815 8.428736 3.447770 2.173778 2.184993 1.093259 8.037947 8.201230 6.022044 8.387240 8.217058 4.352642 2.525105 0.000000 11.036406 1.385671 6.318768 4.423372 4.463606 3.084183 6.909248 5.611140 7.175787 4.877338 2.462730 8.129714 8.540714 9.339256 9.537133 3.443180 2.758160 5.723430 2.640332 3.358812 8.234145 8.917745 10.580151 0.000000 0.9971418 0.1340748 0.1198765 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= 172 172 173 173 173 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6216 NPrTT= 30954 LenC2= 5611 LenP2D= 18772. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 177 RedAO= T EigKep= 6.19D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 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= 172 172 172 172 172 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -985.380364914567 -985.298029667039 0.082335247528 -985.497447606946 -0.199417939907 -985.553048858016 -0.055601251069 -985.618731961214 -0.065683103198 -985.623217833500 -0.004485872286 -985.624066512202 -0.000848678702 -985.624160748138 -0.000094235936 -985.624166449758 -0.000005701620 -985.624167268683 -0.000000818926 -985.624167367809 -0.000000099126 -985.624167377933 -0.000000010124 -985.624167378974 -0.000000001041 -985.624167379056 -0.000000000082 -985.624167379045 0.000000000011 -985.624167379072 -0.000000000027 -985.624167379 16 9.736783331805e+02 -4.256329974312e+03 1.323973170515e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=127020877. IVT= 114709 IEndB= 114709 NGot= 939524096 MDV= 815323007 LenX= 815323007 LenY= 815291237 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= 15753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -6.93601031e-01 -5.40733762e-01 4.02256973e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.017725998 -0.010923283 0.002389828 0.020500693 -0.028324300 -0.009882066 -0.003176001 0.000471415 0.000052062 0.069434124 0.038365315 -0.008437620 0.020982857 0.009996599 0.002188419 -0.005319691 0.000911658 0.014609398 0.002250013 -0.006391301 0.000851276 -0.024313641 -0.007849070 0.001275092 -0.015780792 0.007723633 -0.002473087 -0.046648470 -0.026970768 0.005766038 -0.011516655 0.012037081 -0.010848681 0.005435207 -0.007264665 0.002104640 0.011393991 0.002917188 -0.000318510 0.000399336 0.005347956 -0.001337601 -0.015529913 -0.000262086 -0.000361528 -0.000504380 0.002253552 -0.004721313 0.000086245 -0.000947459 -0.005353749 0.002518756 -0.001200606 0.000961788 0.000477435 -0.003213618 0.003201169 0.002810165 -0.000423837 0.003772266 -0.000541808 -0.001335517 0.000343690 0.000300138 0.001181967 -0.000338925 -0.000308885 -0.000572722 0.000130118 0.004777271 0.014472870 0.006427294 0.069434124 0.014020449 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -985.637846061324 -985.637909770912 -0.000063709588 -985.637909579224 0.000000191687 -985.637910201062 -0.000000621837 -985.637910940173 -0.000000739112 -985.637911029741 -0.000000089567 -985.637911031167 -0.000000001426 -985.637911031434 -0.000000000268 -985.637911031493 -0.000000000058 -985.637911031452 0.000000000041 -985.637911031 10 9.729011009082e+02 -4.225606801959e+03 1.309063106730e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=127020877. IVT= 114709 IEndB= 114709 NGot= 939524096 MDV= 815323007 LenX= 815323007 LenY= 815291237 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= 15753 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 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 -88.082254 -18.840992 -18.774584 -10.048435 -10.005348 -9.986296 -9.961013 -9.958657 -9.957768 -9.950165 -9.950148 -9.944124 -9.938779 -9.926905 -7.684144 -5.707452 -5.702821 -5.692555 -1.033402 -0.964784 -0.830515 -0.791918 -0.769746 -0.741639 -0.712236 -0.700737 -0.658347 -0.611887 -0.600573 -0.590421 -0.559240 -0.532273 -0.481283 -0.475530 -0.443086 -0.435059 -0.430139 -0.425563 -0.418795 -0.399644 -0.387821 -0.385651 -0.372582 -0.368403 -0.357193 -0.350887 -0.332583 -0.323158 -0.318757 -0.313880 -0.290898 -0.276389 -0.271598 -0.247913 -0.246986 -0.226843 -0.205719 -0.121129 -0.070877 -0.063774 -0.062122 -0.007319 0.012054 0.021216 0.031481 0.040788 0.042964 0.048961 0.080768 0.084977 0.086801 0.101289 0.110818 0.123440 0.128769 0.148029 0.148624 0.157769 0.175608 0.177237 0.191061 0.198553 0.208913 0.210972 0.224602 0.226759 0.238812 0.256317 0.264912 0.276692 0.290294 0.293310 0.293897 0.302384 0.314953 0.328993 0.334601 0.343219 0.346054 0.351364 0.366889 0.368759 0.374316 0.376541 0.390410 0.392232 0.398066 0.408249 0.418224 0.438159 0.447009 0.463798 0.470594 0.480560 0.484432 0.493382 0.510191 0.525320 0.543181 0.548254 0.560551 0.573462 0.589682 0.595640 0.609041 0.642132 0.663553 0.686425 0.730746 0.734365 0.752487 0.790179 0.803479 0.824363 0.849746 0.872236 0.890920 0.912468 0.919953 0.933261 0.936486 0.961370 0.991615 0.997887 1.025083 1.041394 1.079970 1.098309 1.111595 1.150195 1.180730 1.207611 1.266764 1.330646 1.367909 1.405487 1.662686 1.737257 5.113166 5.143198 5.147529 7.325138 7.624459 22.245643 22.408230 22.484259 22.514848 22.543623 22.558632 22.613066 22.637411 22.663302 22.720401 22.744923 41.499118 41.546731 191.562061 121.096254 29.114736 29.116574 15.956112 15.954413 15.957035 15.953116 15.954183 15.953638 15.953773 15.955142 15.954074 15.958050 15.956652 18.391316 17.451717 17.458798 17.473368 2.507609 2.728497 1.480335 1.458862 1.072779 1.553463 1.746869 1.602996 1.839907 1.737468 1.827021 1.532004 1.507473 1.447814 1.293131 1.513164 1.284887 1.375605 1.319035 1.178528 1.472901 1.372239 2.181251 1.298850 1.277779 1.574329 1.389239 1.351912 1.488052 1.299044 2.049635 1.221843 1.791892 1.212435 0.758579 2.138856 1.547959 1.565684 1.841670 1.718591 1.600223 1.449038 1.679411 1.858934 1.567277 1.939225 0.387686 1.751088 0.503678 0.918986 1.216713 1.687441 1.718089 1.207314 1.357132 1.468823 1.619211 1.355264 1.276486 1.350680 1.236832 1.277338 1.254703 1.508233 1.384319 1.852596 1.302510 1.349114 1.632267 1.237279 1.638490 1.401823 1.700813 1.284373 1.728146 1.426731 1.530966 1.563094 1.608709 1.747151 2.126636 1.479469 1.583854 2.183599 2.124781 1.819278 1.860986 1.925759 1.683506 1.969765 2.034064 1.417778 1.825235 1.620345 2.450862 1.973899 2.555497 2.241210 1.733369 2.502340 2.339925 2.418453 2.411545 2.589740 2.455271 3.109191 2.092158 2.774007 2.318483 1.963711 2.390465 2.615523 2.745624 2.115799 2.435054 2.666853 2.661178 2.615698 2.551999 2.874183 2.900353 2.885768 2.886190 2.953838 3.022689 2.791063 3.032525 2.967508 2.651406 2.738014 2.864038 2.558348 2.870232 3.071651 2.710566 2.807373 2.779103 2.936468 5.219922 5.405029 13.846529 13.890644 13.878741 28.922520 4.162537 57.405629 57.407564 57.408841 57.397906 57.403419 57.399974 57.399502 57.385627 57.396668 57.395244 57.381759 105.846320 105.840176 495.090883 9.729011009082D+02 PT1199.600S 2018-02-27T07:37:33.000+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 Br S O O C C C C C C C C C C C H H H H H H H H H 0.033144 0.012161 -0.228638 -0.157397 0.300440 -0.481925 0.399140 -0.435796 0.145481 0.035377 -0.775798 -0.322708 -0.337549 -0.276916 -0.151849 0.236590 0.243001 0.267062 0.313781 0.281482 0.261173 0.276798 0.258033 0.104913 0.00000 -9.98630 -9.96101 -9.95866 -9.95777 -9.95017 -9.95015 -9.94412 -9.93878 -9.92690 -7.68414 -5.70745 -5.70282 -5.69255 -1.03340 -0.96478 -0.83051 -0.79192 -0.76975 -0.74164 -0.71224 -0.70074 -0.65835 -0.61189 -0.60057 -0.59042 -0.55924 -0.53227 -0.48128 -0.47553 -0.44309 -0.43506 -0.43014 -0.42556 -0.41880 -0.39964 -0.38782 -0.38565 -0.37258 -0.36840 -0.35719 -0.35089 -0.33258 -0.32316 -0.31876 -0.31388 -0.29090 -0.27639 -0.27160 -0.24791 -0.24699 -0.22684 -0.20572 -0.12113 -0.07088 -0.06377 -0.06212 -0.00732 0.01205 0.02122 0.03148 0.04079 0.04296 0.04896 0.08077 0.08498 0.08680 0.10129 0.11082 0.12344 0.12877 0.14803 0.14862 0.15777 0.17561 0.17724 0.19106 0.19855 0.20891 0.21097 0.22460 0.22676 0.23881 0.25632 0.26491 0.27669 0.29029 0.29331 0.29390 0.30238 0.31495 0.32899 0.33460 0.34322 0.34605 0.35136 0.36689 0.36876 0.37432 0.37654 0.39041 0.39223 0.39807 0.40825 0.41822 0.43816 0.44701 0.46380 0.47059 0.48056 0.48443 0.49338 0.51019 0.52532 0.54318 0.54825 0.56055 0.57346 0.58968 0.59564 0.60904 0.64213 0.66355 0.68643 0.73075 0.73436 0.75249 0.79018 0.80348 0.82436 0.84975 0.87224 0.89092 0.91247 0.91995 0.93326 0.93649 0.96137 0.99162 0.99789 1.02508 1.04139 1.07997 1.09831 1.11159 1.15020 1.18073 1.20761 1.26676 1.33065 1.36791 1.40549 1.66269 1.73726 5.11317 5.14320 5.14753 7.32514 7.62446 22.24564 22.40823 22.48426 22.51485 22.54362 22.55863 22.61307 22.63741 22.66330 22.72040 22.74492 41.49912 41.54673 191.56206 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 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 -88.08225 -18.84099 -18.77458 -10.04844 -10.00535 -9.98630 -9.96101 -9.95866 -9.95777 -9.95017 -9.95015 -9.94412 -9.93878 -9.92690 -7.68414 -5.70745 -5.70282 -5.69255 -1.03340 -0.96478 -0.83051 -0.79192 -0.76975 -0.74164 -0.71224 -0.70074 -0.65835 -0.61189 -0.60057 -0.59042 -0.55924 -0.53227 -0.48128 -0.47553 -0.44309 -0.43506 -0.43014 -0.42556 -0.41880 -0.39964 -0.38782 -0.38565 -0.37258 -0.36840 -0.35719 -0.35089 -0.33258 -0.32316 -0.31876 -0.31388 -0.29090 -0.27639 -0.27160 -0.24791 -0.24699 -0.22684 -0.20572 -0.12113 -0.07088 -0.06377 -0.06212 -0.00732 0.01205 0.02122 0.03148 0.04079 0.04296 0.04896 0.08077 0.08498 0.08680 0.10129 0.11082 0.12344 0.12877 0.14803 0.14862 0.15777 0.17561 0.17724 0.19106 0.19855 0.20891 0.21097 0.22460 0.22676 0.23881 0.25632 0.26491 0.27669 0.29029 0.29331 0.29390 0.30238 0.31495 0.32899 0.33460 0.34322 0.34605 0.35136 0.36689 0.36876 0.37432 0.37654 0.39041 0.39223 0.39807 0.40825 0.41822 0.43816 0.44701 0.46380 0.47059 0.48056 0.48443 0.49338 0.51019 0.52532 0.54318 0.54825 0.56055 0.57346 0.58968 0.59564 0.60904 0.64213 0.66355 0.68643 0.73075 0.73436 0.75249 0.79018 0.80348 0.82436 0.84975 0.87224 0.89092 0.91247 0.91995 0.93326 0.93649 0.96137 0.99162 0.99789 1.02508 1.04139 1.07997 1.09831 1.11159 1.15020 1.18073 1.20761 1.26676 1.33065 1.36791 1.40549 1.66269 1.73726 5.11317 5.14320 5.14753 7.32514 7.62446 22.24564 22.40823 22.48426 22.51485 22.54362 22.55863 22.61307 22.63741 22.66330 22.72040 22.74492 41.49912 41.54673 191.56206 -0.00001 0.00003 -0.00001 -0.00009 -0.00011 0.00031 -0.00018 -0.00017 -0.00002 -0.00001 -0.00014 -0.00013 -0.00005 -0.00008 -0.00009 0.00001 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-0.03505 -0.03970 -0.05503 -0.03677 -0.02956 -0.00148 -0.01989 -0.01689 -0.05509 -0.08063 -0.06249 0.04656 -0.00331 0.01769 -0.03968 0.00670 0.00124 0.01342 -0.06002 0.01245 0.01687 -0.06942 -0.10554 -0.01716 -0.01234 0.02464 0.12514 0.10235 0.05754 -0.09814 0.02792 0.05366 -0.00863 0.02562 0.10298 0.24871 -0.09092 0.09663 -0.12195 -0.00166 -0.18388 0.04038 0.23756 0.80344 -1.36810 -0.31750 -0.25029 -0.13096 0.01636 0.22728 -0.94542 0.33105 -0.10154 -0.05696 -0.16512 0.12571 -0.24260 -0.23461 0.06784 0.32518 0.08984 0.06595 -0.24236 0.03739 0.01505 0.05019 -0.03461 0.08259 0.13969 0.00219 -0.03406 -0.01359 0.02072 0.00335 -0.31420 -0.25911 0.04038 0.00226 0.00080 0.00105 -0.00969 0.01168 0.00296 0.00354 0.01800 -0.00616 0.00723 -0.00302 0.00400 -0.00029 -0.05237 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 S 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.21483 0.78763 1.05591 1.24564 1.35594 0.27657 0.43283 0.54896 0.01467 0.02060 0.01972 0.74103 1.22739 0.97703 1.00962 1.07149 0.88383 1.79102 1.79705 1.80811 0.21246 0.21125 0.21000 0.60100 0.68236 0.81751 0.43112 0.62723 0.91907 1.13239 0.85925 0.95282 0.90171 0.98760 1.20981 1.22507 0.13676 0.38271 0.45223 1.13254 0.85912 0.97842 0.85853 1.14208 1.19574 1.03449 0.29731 0.32831 0.36790 1.17439 0.81397 0.75558 0.40893 0.93332 0.86787 0.78414 -0.14176 -0.09630 0.20834 1.17427 0.81416 0.72327 0.67932 0.85813 0.93671 0.88133 0.10980 0.17387 0.11126 1.17428 0.81395 0.75477 0.38686 0.92376 0.89819 0.81284 -0.11446 -0.24635 0.19581 1.17441 0.81388 0.75464 0.58441 0.91762 0.93913 0.74824 0.04727 0.22252 0.22305 1.17441 0.81382 0.77173 0.35424 0.83076 0.88865 0.82424 -0.02974 0.03443 0.18046 1.17460 0.81381 0.79690 0.27818 0.77842 0.90263 0.77065 0.10615 0.15713 0.17179 1.17436 0.81424 0.71634 0.79913 0.79156 0.94351 0.89113 0.15007 0.30230 0.15440 1.17435 0.81399 0.75202 0.55790 0.89914 0.93972 0.78367 -0.01727 0.19815 0.21915 1.17434 0.81407 0.75255 0.54224 0.89904 0.94338 0.78643 0.01697 0.16998 0.23167 1.17450 0.81400 0.74350 0.69162 0.81909 0.88239 0.83025 0.00577 0.03742 0.25546 1.17441 0.81408 0.75738 0.53894 0.95089 0.88989 0.76573 0.10835 -0.04123 0.20213 0.51067 0.25906 0.50726 0.25012 0.51303 0.22573 0.50856 0.18205 0.51058 0.21601 0.51092 0.22689 0.50826 0.21726 0.51085 0.22890 0.49356 0.40182 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 Br S O O C C C C C C C C C C C H H H H H H H H H 0.026695 -0.018569 -0.240326 -0.194449 0.291519 -0.462131 0.400339 -0.425174 0.157013 0.049723 -0.737033 -0.320827 -0.330693 -0.253989 -0.160575 0.230271 0.242620 0.261236 0.309391 0.273410 0.262190 0.274480 0.260254 0.104623 0.00000 -9.06956207e-01 -5.82643894e-01 3.92247186e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3053 -1.4809 0.9970 2.9157 -113.7435 -108.6325 -106.2332 -4.1629 6.7451 -1.8409 -4.2071 0.9039 3.3032 -4.1629 6.7451 -1.8409 -38.3167 95.9552 24.6980 -48.4568 94.4843 32.2076 1.8088 38.8763 14.2354 1.3375 -7364.3456 -1237.7753 -271.7781 251.2952 482.5995 62.0315 18.9676 289.4876 30.4021 -1541.6300 -1333.0208 -249.6232 -51.0891 109.8999 31.7752 0 -985.637911 5.365E-9 1.042E-4 -3.1278992,0.6720422,2.455857,-3.0949959,5.0148248,-1.368657 C01 [X(C11H9Br1O2S1)] -0.9069562 -0.5826439 0.3922472 @ -0.000004973 0.000016086 0.000000228 -0.000276796 0.000032459 -0.000100592 0.000074843 -0.000116934 0.000044422 -0.000004354 -0.000126355 0.000025619 -0.000055187 -0.000256255 0.000131408 -0.000043146 0.000037555 -0.000162629 -0.000081153 0.000064271 -0.000019535 0.000152596 0.000016286 -0.000009051 0.000043941 -0.000020413 0.000015995 -0.000038629 0.000415083 -0.000146936 0.000393394 -0.000183938 0.000215986 0.000039901 0.000015861 0.000000482 -0.000121775 0.000005758 -0.000002336 -0.000072040 -0.000091821 0.000027628 0.000091084 0.000081902 -0.000017259 -0.000014827 -0.000014723 0.000039716 0.000003651 0.000014922 -0.000007576 -0.000027769 -0.000010339 -0.000009556 -0.000048596 0.000041342 -0.000047699 -0.000057774 0.000033830 -0.000030480 0.000001351 -0.000012989 0.000004945 0.000035932 0.000002657 0.000003699 -0.000028164 -0.000018717 0.000009910 0.000038489 0.000074473 0.000033612 276.08549999999985 AuxInfo=1/0/N:15,13,6,11,8,12,5,7,14,9,10,1,4,3,2/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:24BrSOO1C3CC3C3C3C3CC3C3C3C3HHHHHHHHH/rB:;;;;s5;;s5s7;s3s7;s3s4s5;s2s6;s7;s9;s1s12;s13s14;s6;s6;s8;s11;s11;s12;s13;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000264151 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C11H9BrO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.08549999999985 0 1 AuxInfo=1/0/N:15,13,6,11,8,12,5,7,14,9,10,1,4,3,2/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:24BrSOO1C3CC3C3C3C3CC3C3C3C3HHHHHHHHH/rB:;;;;s5;;s5s7;s3s7;s3s4s5;s2s6;s7;s9;s1s12;s13s14;s6;s6;s8;s11;s11;s12;s13;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10661.inp" -scrdir="/scratch/" chk=000264151-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 000264151 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 32 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000443 0.000122 0.081353 0.015766 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.555809e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 958.0046971592 177 403 177 57 57 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 24 24 24 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 0 276.08549999999985 AuxInfo=1/0/N:15,13,6,11,8,12,5,7,14,9,10,1,4,3,2/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:24BrSOO1C3CC3C3C3C3CC3C3C3C3HHHHHHHHH/rB:;;;;s5;;s5s7;s3s7;s3s4s5;s2s6;s7;s9;s1s12;s13s14;s6;s6;s8;s11;s11;s12;s13;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.463328 0.000000 6.151286 6.326880 0.000000 8.257950 4.781491 2.300723 0.000000 6.693294 4.245502 2.490233 2.432862 0.000000 7.990728 2.867472 3.856974 2.909162 1.516075 0.000000 4.251058 6.519955 2.456470 4.139671 2.475187 3.888023 0.000000 5.441347 5.176236 2.826975 3.648238 1.380448 2.550420 1.448640 0.000000 4.754174 6.981158 1.397768 3.586015 2.853175 4.367821 1.425178 2.464297 0.000000 7.053936 4.946024 1.449551 1.247029 1.476133 2.541428 2.896118 2.479084 2.488820 0.000000 8.805280 1.896336 4.505575 3.260947 2.541218 1.549433 4.769228 3.538448 5.133558 3.198057 0.000000 2.915843 7.616358 3.738936 5.561229 3.788370 5.078978 1.423819 2.528588 2.449415 4.319231 5.945520 0.000000 4.243788 8.358392 2.399021 4.698863 4.262532 5.776310 2.475245 3.774281 1.409828 3.751079 6.491527 2.846261 0.000000 1.959574 8.878772 4.191999 6.315533 4.914724 6.311179 2.440003 3.790965 2.794664 5.128158 7.132043 1.401577 2.441274 0.000000 2.922918 9.221664 3.689414 5.973967 5.122129 6.620157 2.845355 4.292437 2.431005 4.918566 7.382114 2.461887 1.408079 1.418374 0.000000 7.927996 2.998303 4.640641 3.973221 2.161306 1.104513 4.113860 2.671645 4.892129 3.463019 2.176891 5.085930 6.287639 6.420561 6.946565 0.000000 8.697010 3.048043 4.109931 2.725574 2.152739 1.106219 4.547554 3.321148 4.829326 2.723099 2.169097 5.797893 6.203882 6.964991 7.154265 1.786419 0.000000 5.521688 5.117528 3.923707 4.562911 2.143386 2.769197 2.195920 1.096895 3.452914 3.474493 3.736758 2.765428 4.662705 4.156532 4.943840 2.440113 3.631083 0.000000 9.124738 2.475002 4.212623 2.666359 2.819953 2.201091 5.013708 3.986693 5.073642 2.933507 1.100389 6.294742 6.356011 7.348558 7.391782 3.099822 2.518433 4.432640 0.000000 8.384845 2.416555 4.724790 3.931209 2.822967 2.204067 4.615438 3.458105 5.124727 3.626513 1.102414 5.636662 6.428174 6.824733 7.180678 2.539970 3.097903 3.519062 1.794802 0.000000 3.024617 7.602162 4.632873 6.217673 4.148539 5.216986 2.183625 2.774327 3.443755 4.974452 6.088817 1.094403 3.940663 2.176322 3.455015 4.994226 6.006258 2.559459 6.607735 5.695115 0.000000 5.108252 8.854092 2.607315 4.773045 4.876337 6.352667 3.457321 4.632030 2.167937 4.056342 6.985784 3.939335 1.093233 3.442807 2.185427 6.990763 6.664434 5.598839 6.689026 7.004857 5.033732 0.000000 3.019827 10.282523 4.570242 6.870924 6.188604 7.693902 3.938567 5.385666 3.425583 5.884816 8.428736 3.447770 2.173778 2.184992 1.093259 8.037947 8.201230 6.022044 8.387239 8.217058 4.352642 2.525106 0.000000 11.036406 1.385671 6.318769 4.423373 4.463607 3.084184 6.909248 5.611140 7.175788 4.877338 2.462730 8.129714 8.540714 9.339256 9.537133 3.443180 2.758161 5.723430 2.640334 3.358812 8.234146 8.917745 10.580152 0.000000 C11H9BrO2S 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 0 276.08549999999985 AuxInfo=1/0/N:15,13,6,11,8,12,5,7,14,9,10,1,4,3,2/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:24BrSOO1C3CC3C3C3C3CC3C3C3C3HHHHHHHHH/rB:;;;;s5;;s5s7;s3s7;s3s4s5;s2s6;s7;s9;s1s12;s13s14;s6;s6;s8;s11;s11;s12;s13;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.9971418 0.1340748 0.1198765 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6216 NPrTT= 30954 LenC2= 5611 LenP2D= 18772. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 177 RedAO= T EigKep= 6.19D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 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= 172 172 172 172 172 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -985.398973885377 -985.240507101062 0.158466784315 -985.483232482337 -0.242725381275 -985.582348926076 -0.099116443739 -985.630854744976 -0.048505818900 -985.636906577787 -0.006051832810 -985.637779636732 -0.000873058945 -985.637895845969 -0.000116209237 -985.637913713316 -0.000017867347 -985.637915014886 -0.000001301570 -985.637915199152 -0.000000184266 -985.637915226891 -0.000000027739 -985.637915231257 -0.000000004366 -985.637915231794 -0.000000000537 -985.637915231889 -0.000000000095 -985.637915231892 -0.000000000003 -985.637915232 16 9.729012440792e+02 -4.225607070607e+03 1.309063214137e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=127021165. IVT= 114997 IEndB= 114997 NGot= 939524096 MDV= 815322719 LenX= 815322719 LenY= 815290949 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= 15753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523675 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=126913601. 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= 15753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 73 vectors produced by pass 0 Test12= 9.12D-15 1.33D-09 XBig12= 8.23D+02 1.59D+01. AX will form 73 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.12D-15 1.33D-09 XBig12= 2.79D+02 2.54D+00. 72 vectors produced by pass 2 Test12= 9.12D-15 1.33D-09 XBig12= 1.50D+00 2.86D-01. 72 vectors produced by pass 3 Test12= 9.12D-15 1.33D-09 XBig12= 1.64D-03 5.65D-03. 60 vectors produced by pass 4 Test12= 9.12D-15 1.33D-09 XBig12= 3.47D-07 7.21D-05. 12 vectors produced by pass 5 Test12= 9.12D-15 1.33D-09 XBig12= 3.66D-11 9.23D-07. 2 vectors produced by pass 6 Test12= 9.12D-15 1.33D-09 XBig12= 4.06D-15 8.09D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 363 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.547 10.519 144.633 12.121 -6.034 72.879 553.288 56.127 303.423 32.616 -17.635 114.966 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1201.900S 2018-02-27T07:42:42.000+01:00 -88.08224 -18.84099 -18.77459 -10.04844 -10.00535 -9.98630 -9.96101 -9.95866 -9.95777 -9.95017 -9.95015 -9.94412 -9.93877 -9.92691 -7.68413 -5.70744 -5.70281 -5.69255 -1.03340 -0.96478 -0.83051 -0.79192 -0.76974 -0.74164 -0.71223 -0.70074 -0.65835 -0.61189 -0.60057 -0.59042 -0.55924 -0.53227 -0.48128 -0.47553 -0.44309 -0.43506 -0.43014 -0.42556 -0.41880 -0.39964 -0.38782 -0.38565 -0.37258 -0.36840 -0.35719 -0.35089 -0.33258 -0.32316 -0.31876 -0.31388 -0.29089 -0.27639 -0.27161 -0.24792 -0.24699 -0.22684 -0.20571 -0.12113 -0.07087 -0.06377 -0.06212 -0.00731 0.01206 0.02122 0.03150 0.04081 0.04301 0.04898 0.08076 0.08498 0.08680 0.10131 0.11082 0.12345 0.12877 0.14804 0.14863 0.15777 0.17561 0.17724 0.19105 0.19856 0.20895 0.21097 0.22459 0.22673 0.23882 0.25630 0.26493 0.27668 0.29028 0.29332 0.29391 0.30242 0.31495 0.32897 0.33462 0.34323 0.34608 0.35136 0.36688 0.36878 0.37433 0.37655 0.39040 0.39226 0.39809 0.40826 0.41825 0.43819 0.44704 0.46380 0.47060 0.48053 0.48445 0.49340 0.51019 0.52534 0.54317 0.54823 0.56054 0.57347 0.58967 0.59563 0.60906 0.64212 0.66355 0.68643 0.73076 0.73436 0.75250 0.79016 0.80348 0.82435 0.84976 0.87220 0.89092 0.91245 0.91997 0.93327 0.93649 0.96134 0.99162 0.99789 1.02508 1.04140 1.07997 1.09830 1.11157 1.15020 1.18075 1.20765 1.26679 1.33066 1.36793 1.40548 1.66267 1.73725 5.11315 5.14320 5.14755 7.32515 7.62445 22.24564 22.40823 22.48426 22.51485 22.54362 22.55863 22.61307 22.63741 22.66330 22.72040 22.74492 41.49912 41.54673 191.56207 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 Br S O O C C C C C C C C C C C H H H H H H H H H 0.026671 -0.018560 -0.240343 -0.194453 0.291499 -0.462172 0.400465 -0.425278 0.157043 0.049775 -0.736974 -0.320906 -0.330687 -0.253948 -0.160581 0.230279 0.242617 0.261264 0.309380 0.273389 0.262208 0.274456 0.260242 0.104613 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 Br S O O C C C C C C C C C C C 0.026671 0.086053 -0.240343 -0.194453 0.291499 0.010725 0.400465 -0.164013 0.157043 0.049775 -0.154206 -0.058698 -0.056231 -0.253948 0.099661 0.00000 -9.63952341e-01 -5.60039795e-01 2.70863073e-01 2.98547220e+02 1.05191420e+01 1.44632886e+02 1.21209390e+01 -6.03432987e+00 7.28786904e+01 -9.0483 -0.8908 0.0007 0.0009 0.0019 3.6350 32.9570 53.7655 61.2897 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.8988 53.7559 61.2771 82.7797 138.0560 142.2533 156.9973 193.5200 215.0348 247.1069 281.3020 297.2999 341.9226 349.0090 410.7224 455.7574 480.0799 482.8414 552.9922 569.0492 615.0490 663.6071 687.3004 715.6684 733.4058 739.3150 765.7850 823.3052 825.6861 843.4432 874.3021 894.5521 933.7194 954.1250 959.6312 1020.8608 1035.0186 1062.1425 1124.9160 1153.7958 1177.2546 1208.3798 1244.7685 1253.7435 1267.1028 1278.1184 1318.7195 1355.5602 1392.2694 1410.4135 1445.1666 1459.3442 1463.6331 1553.1965 1599.0183 1623.0956 1660.5810 2437.3970 3003.6151 3044.1901 3069.2279 3124.3219 3128.9051 3159.0236 3167.3845 3185.8791 7.4003 5.3172 4.6723 2.7667 6.0499 6.9148 8.1385 1.3781 3.9361 14.1660 2.9749 4.9332 6.0322 5.2967 4.7043 3.1871 7.7510 7.3769 6.2456 3.9583 7.0419 5.8194 5.2189 3.8764 1.9217 2.2176 4.6775 1.9984 1.4434 2.0761 1.3973 6.3453 1.6819 4.5877 1.3799 3.1165 1.9174 2.1397 1.6111 1.5364 1.5327 2.5121 2.3275 1.1967 1.4351 1.1855 1.3069 2.1731 10.3575 3.3103 1.0801 1.1059 3.1124 7.5021 7.8844 7.2684 11.6056 1.0383 1.0601 1.0580 1.1021 1.1077 1.0929 1.0929 1.0890 1.0978 0.0047 0.0091 0.0103 0.0112 0.0679 0.0824 0.1182 0.0304 0.1072 0.5096 0.1387 0.2569 0.4155 0.3801 0.4676 0.3900 1.0525 1.0133 1.1253 0.7552 1.5695 1.5099 1.4525 1.1698 0.6090 0.7142 1.6161 0.7981 0.5798 0.8702 0.6293 2.9917 0.8639 2.4607 0.7487 1.9136 1.2102 1.4222 1.2012 1.2051 1.2516 2.1612 2.1248 1.1083 1.3576 1.1410 1.3391 2.3527 11.8291 3.8798 1.3290 1.3876 3.9283 10.6631 11.8776 11.2817 18.8555 3.6345 5.6351 5.7769 6.1167 6.3704 6.3040 6.4259 6.4368 6.5649 0.5018 0.3720 0.6414 4.8688 1.5594 3.3216 0.8199 19.5241 10.9281 1.6065 1.7622 0.9306 5.1284 1.1188 2.8381 6.0183 17.1294 2.7307 11.9340 10.0355 9.2345 10.9583 1.5687 14.4946 10.2642 2.4000 21.6299 40.7762 52.0569 21.0163 3.3092 33.5693 24.1842 87.6441 6.0789 17.5045 12.9649 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