Gaussian 09 GINC-KIMIK2035 CBGUSER 000244944 EM64L-G09RevD.01 23-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 357.55059999999986 0 1 AuxInfo=1/0/N:19,14,11,15,18,12,13,16,17,1,2,8,6,10,9,7,4,5,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.2,15.2,17.1,18.1/rA:26BrClSO1O1NNNN2N2C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;;;;;s6;s6s9;s4s7s11;s8s11;s1s12;s5s7s8;s3s9s10;s2s10s15;s3;s6;s14;s7;s8;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7346.inp" -scrdir="/scratch/" chk=000244944.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 000244944 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 79 35 32 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 3 3 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 14 15 19 19 19 15 18 17 19 13 16 11 12 20 13 16 22 14 16 23 12 17 17 18 13 14 15 21 18 24 25 26 1.8715 1.71 1.7523 1.7989 1.2125 1.212 1.4274 1.3793 1.0376 1.4275 1.4167 1.0326 1.3996 1.426 1.024 1.3833 1.3619 1.3655 1.3637 1.4846 1.3653 1.4344 1.1036 1.398 1.099 1.0959 1.0998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 11 11 12 13 13 16 14 14 16 12 17 6 6 13 6 6 9 4 4 7 8 8 11 1 1 12 5 5 7 3 3 9 2 2 10 3 3 3 24 24 25 3 6 6 6 7 7 7 8 8 8 9 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 19 19 19 19 12 20 20 16 22 22 16 23 23 17 18 13 14 14 9 15 15 7 11 11 11 21 21 12 18 18 7 8 8 9 10 10 10 15 15 24 25 26 25 26 26 104.3769 124.7472 114.0687 120.0485 124.9528 117.9926 117.0543 123.0031 119.8712 117.1249 116.4692 116.5586 113.3609 125.306 121.2978 121.0347 118.3471 120.5923 118.9742 126.1634 114.8578 120.4995 116.3978 123.1009 116.8742 125.4726 117.6524 123.3819 121.2577 115.3603 119.8889 113.6384 126.4726 115.8686 121.8847 122.2466 112.2516 111.9457 107.4509 108.3136 108.1618 108.5919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 17 17 17 12 12 20 20 11 11 20 20 16 16 22 22 13 13 22 22 16 16 23 23 14 14 23 23 17 17 12 12 18 18 17 17 6 6 14 14 6 6 13 13 6 6 9 9 1 1 12 12 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 17 17 19 19 19 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 14 14 14 14 16 16 16 16 12 12 17 17 17 17 18 18 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 9 10 24 25 26 13 14 13 14 9 15 9 15 4 11 4 11 5 8 5 8 11 21 11 21 5 7 5 7 6 15 3 10 3 9 2 15 4 7 4 7 8 21 8 21 1 18 1 18 2 10 2 10 1.9362 -177.9628 50.7135 -71.3513 169.5066 -153.4644 28.6825 14.2942 -163.559 -5.6666 176.1756 -172.7427 9.0995 -178.6363 0.6353 1.5693 -179.1591 -179.4758 0.6525 0.3203 -179.5514 -0.2571 -179.7729 179.3934 -0.1225 179.2261 -0.8992 -0.4333 179.4414 -179.1434 -1.0269 -178.9616 0.9232 179.667 -0.2241 179.7217 -0.3767 -0.5729 -179.7835 177.3768 -1.8338 179.3818 -1.1359 1.6884 -178.8293 -1.0304 178.6719 -179.1966 0.5056 -0.2012 179.9031 -179.8751 0.2292 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 132 156 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 26 26 26 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= 9180 NPrTT= 45854 LenC2= 7880 LenP2D= 25186. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 221 RedAO= T EigKep= 1.44D-03 NBF= 221 NBsUse= 221 1.00D-06 EigRej= -1.00D+00 NBFU= 221 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00383 0.00804 0.01137 0.01243 0.01388 0.01421 0.01518 0.01542 0.01601 0.01704 0.01814 0.01842 0.01905 0.01947 0.02017 0.02049 0.02092 0.02150 0.02185 0.03149 0.04438 0.09895 0.10519 0.12320 0.15899 0.16000 0.16001 0.16011 0.16040 0.16062 0.19143 0.20414 0.22406 0.23285 0.24056 0.24671 0.24846 0.24960 0.25000 0.25000 0.25000 0.25000 0.25081 0.25194 0.25642 0.29061 0.29550 0.31821 0.33095 0.33432 0.33717 0.33787 0.34081 0.35779 0.39336 0.40403 0.41535 0.41914 0.42334 0.43256 0.43687 0.43929 0.44874 0.45383 0.47971 0.50124 0.50581 0.51126 0.51859 0.53344 0.90646 0.98761 RFO step: Lambda=-1.75580085D-06. 1 2 3 0.00258915 0.00000374 0.00000000 0.00000361 0.00000229 0.00000229 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 3.66908 3.41991 3.42573 3.54830 2.39785 2.37673 2.65436 2.59737 1.95175 2.66108 2.66658 1.93713 2.63798 2.65506 1.93016 2.59975 2.56806 2.57365 2.54416 2.79438 2.60704 2.72450 2.05676 2.65723 2.07857 2.07864 2.08073 1.76755 2.26374 1.96073 2.05872 2.22420 2.03941 2.01958 2.18123 2.09650 2.00545 2.04358 2.03434 1.95594 2.23757 2.08968 2.08345 2.09787 2.10186 2.13186 2.14668 2.00465 2.09828 2.06736 2.11755 2.09744 2.15127 2.03447 2.15763 2.15721 1.96833 2.09933 1.98151 2.20235 2.02879 2.10464 2.14976 1.91830 1.91902 1.83626 1.93952 1.92416 1.92396 0.00341 -3.13924 1.05858 -1.08183 3.12991 -3.13922 0.00341 0.00190 -3.13866 0.00067 -3.13973 -3.14043 0.00235 -3.13955 0.00138 0.00149 -3.14077 -3.13867 -0.00263 0.00347 3.13951 -0.00094 3.14057 3.14073 -0.00095 3.13840 0.00236 -0.00326 -3.13931 3.14135 -0.00144 -3.13867 0.00412 3.13938 -0.00334 -3.14118 -0.00016 0.00061 -3.14031 3.14126 0.00034 3.13995 -0.00156 -0.00054 3.14114 -0.00272 3.13884 3.14008 -0.00155 0.00178 -3.13922 -3.13978 0.00241 0.00011 -0.00002 0.00004 -0.00009 0.00005 0.00018 -0.00021 -0.00006 0.00005 -0.00008 0.00000 0.00005 -0.00002 -0.00004 0.00002 -0.00017 -0.00007 -0.00002 0.00004 -0.00001 0.00006 0.00006 0.00007 -0.00002 0.00001 0.00001 -0.00001 -0.00015 -0.00022 0.00015 0.00007 0.00003 -0.00004 0.00001 -0.00004 0.00000 0.00003 0.00000 0.00000 0.00011 -0.00012 0.00001 -0.00023 0.00022 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00012 -0.00014 0.00002 -0.00004 0.00002 0.00002 -0.00010 0.00007 0.00003 0.00001 0.00005 -0.00007 0.00000 0.00006 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00009 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00003 0.00000 0.00003 0.00000 -0.00006 -0.00003 -0.00005 -0.00003 -0.00014 0.00010 -0.00015 0.00010 0.00004 0.00003 0.00003 0.00002 0.00014 -0.00011 0.00015 -0.00010 0.00002 0.00005 0.00004 -0.00007 -0.00006 0.00005 -0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00004 0.00001 0.00002 0.00004 0.00005 0.00003 0.00003 0.00000 0.00000 0.00001 -0.00003 0.00001 -0.00002 -0.00031 0.00034 0.00005 0.00046 0.00010 0.00000 0.00001 -0.00015 0.00006 -0.00006 0.00000 -0.00007 0.00008 -0.00003 -0.00005 0.00021 -0.00008 -0.00002 -0.00008 0.00003 -0.00002 -0.00013 0.00001 0.00010 -0.00004 -0.00010 -0.00004 -0.00010 0.00004 -0.00008 0.00003 -0.00023 0.00019 0.00003 0.00003 0.00000 -0.00003 -0.00003 0.00003 0.00000 0.00010 -0.00010 0.00021 -0.00030 0.00009 0.00004 -0.00025 0.00024 -0.00004 0.00021 -0.00017 -0.00036 0.00049 -0.00013 -0.00002 -0.00008 0.00010 0.00000 0.00003 -0.00003 -0.00017 0.00009 0.00008 -0.00020 -0.00009 -0.00012 0.00023 -0.00004 0.00020 0.00087 0.00149 0.00343 0.00333 0.00321 0.00012 -0.00056 0.00109 0.00042 0.00142 0.00092 0.00040 -0.00010 -0.00077 -0.00054 -0.00073 -0.00050 -0.00178 0.00105 -0.00182 0.00102 0.00039 -0.00011 0.00044 -0.00006 0.00188 -0.00096 0.00183 -0.00101 0.00032 0.00082 0.00031 -0.00039 -0.00090 -0.00023 -0.00043 0.00043 -0.00053 -0.00077 0.00008 -0.00015 0.00094 0.00146 0.00022 0.00073 0.00004 -0.00012 -0.00047 -0.00063 0.00071 -0.00019 0.00087 -0.00002 0.00111 -0.00124 -0.00034 -0.00164 -0.00037 -0.00002 -0.00014 0.00018 -0.00018 0.00029 0.00005 0.00017 -0.00018 0.00011 0.00010 -0.00079 0.00022 0.00008 0.00037 0.00002 -0.00004 0.00018 -0.00003 -0.00004 0.00016 0.00032 0.00012 0.00000 -0.00063 0.00057 0.00006 0.00080 -0.00059 -0.00021 -0.00003 -0.00006 0.00009 0.00004 -0.00008 0.00020 -0.00053 0.00033 -0.00077 0.00081 -0.00003 0.00004 0.00077 -0.00082 0.00015 -0.00070 0.00055 0.00082 -0.00114 0.00032 0.00009 0.00036 -0.00042 -0.00020 0.00009 0.00011 0.00032 0.00003 -0.00036 0.00076 0.00067 0.00035 -0.00092 -0.00016 -0.00061 -0.00032 0.00186 -0.00449 -0.00429 -0.00411 -0.00084 0.00149 -0.00230 0.00004 -0.00104 -0.00106 0.00049 0.00047 -0.00053 -0.00084 -0.00054 -0.00085 -0.00328 0.00284 -0.00327 0.00285 0.00141 0.00217 0.00059 0.00135 0.00301 -0.00311 0.00379 -0.00233 -0.00032 -0.00030 0.00064 -0.00184 -0.00008 0.00226 0.00002 -0.00052 0.00063 0.00095 -0.00148 -0.00117 -0.00158 -0.00236 0.00092 0.00014 0.00157 0.00179 0.00155 0.00177 -0.00169 -0.00113 -0.00192 -0.00136 0.00080 -0.00089 -0.00029 -0.00118 -0.00027 -0.00002 -0.00013 0.00003 -0.00012 0.00023 0.00006 0.00010 -0.00010 0.00007 0.00005 -0.00058 0.00013 0.00006 0.00030 0.00006 -0.00006 0.00004 -0.00002 0.00006 0.00012 0.00023 0.00008 -0.00010 -0.00059 0.00050 0.00009 0.00058 -0.00039 -0.00018 0.00000 -0.00006 0.00006 0.00001 -0.00004 0.00020 -0.00043 0.00023 -0.00056 0.00051 0.00005 0.00007 0.00051 -0.00058 0.00011 -0.00049 0.00038 0.00046 -0.00065 0.00019 0.00006 0.00027 -0.00033 -0.00020 0.00012 0.00008 0.00015 0.00013 -0.00028 0.00056 0.00058 0.00023 -0.00069 -0.00021 -0.00041 0.00055 0.00335 -0.00107 -0.00096 -0.00090 -0.00072 0.00094 -0.00121 0.00045 0.00038 -0.00014 0.00089 0.00037 -0.00130 -0.00138 -0.00127 -0.00135 -0.00506 0.00390 -0.00509 0.00386 0.00180 0.00206 0.00103 0.00129 0.00489 -0.00407 0.00562 -0.00334 -0.00001 0.00052 0.00096 -0.00223 -0.00098 0.00203 -0.00041 -0.00008 0.00010 0.00018 -0.00140 -0.00132 -0.00064 -0.00090 0.00113 0.00087 0.00161 0.00167 0.00108 0.00114 -0.00099 -0.00132 -0.00104 -0.00138 3.66987 3.41901 3.42545 3.54712 2.39758 2.37671 2.65423 2.59740 1.95162 2.66131 2.66664 1.93722 2.63787 2.65513 1.93021 2.59917 2.56820 2.57371 2.54445 2.79443 2.60698 2.72455 2.05674 2.65729 2.07869 2.07887 2.08081 1.76745 2.26315 1.96122 2.05881 2.22477 2.03902 2.01939 2.18123 2.09644 2.00551 2.04359 2.03429 1.95614 2.23714 2.08990 2.08289 2.09838 2.10191 2.13193 2.14719 2.00407 2.09839 2.06686 2.11793 2.09790 2.15062 2.03466 2.15770 2.15748 1.96800 2.09913 1.98162 2.20243 2.02894 2.10477 2.14948 1.91886 1.91959 1.83649 1.93883 1.92396 1.92355 0.00395 -3.13589 1.05751 -1.08278 3.12901 -3.13994 0.00435 0.00069 -3.13820 0.00105 -3.13987 -3.13954 0.00273 -3.14085 0.00000 0.00022 3.14107 3.13945 0.00127 -0.00162 -3.13981 0.00086 -3.14055 -3.14142 0.00034 -3.13990 -0.00171 0.00236 3.14054 3.14134 -0.00092 -3.13771 0.00189 3.13840 -0.00131 -3.14159 -0.00024 0.00071 -3.14013 3.13986 -0.00098 3.13931 -0.00246 0.00060 -3.14117 -0.00111 3.14050 3.14116 -0.00041 0.00079 -3.14054 -3.14082 0.00103 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000233 0.000072 0.007990 0.002589 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.762572e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 14 15 19 19 19 15 18 17 19 13 16 11 12 20 13 16 22 14 16 23 12 17 17 18 13 14 15 21 18 24 25 26 1.9416 1.8097 1.8128 1.8777 1.2689 1.2577 1.4046 1.3745 1.0328 1.4082 1.4111 1.0251 1.396 1.405 1.0214 1.3757 1.359 1.3619 1.3463 1.4787 1.3796 1.4417 1.0884 1.4061 1.0999 1.1 1.1011 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = -0.0002|-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 = 0.0001|-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 17 11 11 12 13 13 16 14 14 16 12 17 6 6 13 6 6 9 4 4 7 8 8 11 1 1 12 5 5 7 3 3 9 2 2 10 3 3 3 24 24 25 3 6 6 6 7 7 7 8 8 8 9 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 19 19 19 19 12 20 20 16 22 22 16 23 23 17 18 13 14 14 9 15 15 7 11 11 11 21 21 12 18 18 7 8 8 9 10 10 10 15 15 24 25 26 25 26 26 101.2734 129.7029 112.3414 117.9557 127.4371 116.8498 115.7132 124.9756 120.1206 114.9039 117.0887 116.5589 112.0672 128.2031 119.7297 119.3728 120.1994 120.4278 122.1464 122.9955 114.8581 120.2225 118.4508 121.3267 120.1744 123.2589 116.5667 123.6233 123.5989 112.777 120.2826 113.532 126.1854 116.241 120.587 123.172 109.9107 109.9515 105.2098 111.1263 110.2464 110.2347 -DE/DX = -0.0001|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 19 19 17 17 17 12 12 20 20 11 11 20 20 16 16 22 22 13 13 22 22 16 16 23 23 14 14 23 23 17 17 12 12 18 18 17 17 6 6 14 14 6 6 13 13 6 6 9 9 1 1 12 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 17 17 19 19 19 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 14 14 14 14 16 16 16 16 12 12 17 17 17 17 18 18 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 9 10 24 25 26 13 14 13 14 9 15 9 15 4 11 4 11 5 8 5 8 11 21 11 21 5 7 5 7 6 15 3 10 3 9 2 15 4 7 4 7 8 21 8 21 1 18 1 18 2 10 2 0.1952 -179.8652 60.652 -61.984 179.3305 -179.8642 0.1954 0.1087 -179.8317 0.0381 -179.8935 -179.9336 0.1349 -179.8828 0.0789 0.0855 180.0472 180.1674 -0.1505 0.1988 -180.1191 -0.0538 -180.0584 -180.0496 -0.0542 -180.1828 0.135 -0.1868 180.131 179.986 -0.0826 -179.8325 0.2361 179.8732 -0.1915 -179.9763 -0.0089 0.035 -179.9264 179.981 0.0197 179.9057 -0.0895 -0.0307 -180.0259 -0.156 179.8422 179.9131 -0.0886 0.102 -179.8639 -179.8962 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 357.55059999999986 AuxInfo=1/0/N:19,14,11,15,18,12,13,16,17,1,2,8,6,10,9,7,4,5,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.2,15.2,17.1,18.1/rA:26BrClSO1O1NNNN2N2C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;;;;;s6;s6s9;s4s7s11;s8s11;s1s12;s5s7s8;s3s9s10;s2s10s15;s3;s6;s14;s7;s8;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.388065 0.000000 6.340612 5.207413 0.000000 4.559671 7.479706 7.590001 0.000000 8.368428 10.466302 8.039961 4.593006 0.000000 2.970492 5.137190 5.107371 2.785927 5.504641 0.000000 6.333763 8.808231 7.495460 2.277066 2.316304 3.716970 0.000000 6.713243 8.421314 5.869335 4.058363 2.301256 3.746224 2.402291 0.000000 4.133581 4.495873 2.702555 4.974467 6.324473 2.404822 5.223534 4.142795 0.000000 4.181382 2.611244 2.618018 6.834795 8.755164 4.172464 7.524850 6.574035 2.435248 0.000000 4.361720 6.468862 5.427924 2.408056 4.080598 1.427422 2.454333 2.400538 2.908359 5.141786 0.000000 2.826112 4.026746 3.966787 4.093830 6.443591 1.379257 4.896527 4.432354 1.383304 2.793777 2.486789 0.000000 4.911439 7.492220 6.825091 1.212516 3.630318 2.433557 1.427540 2.847801 4.310573 6.441992 1.484613 3.709189 0.000000 5.422229 7.034959 4.912263 3.614598 3.580433 2.480777 2.797200 1.399596 2.850846 5.269399 1.365305 3.053833 2.484769 0.000000 1.871516 2.721004 4.470437 4.880642 7.808939 2.416292 6.100021 5.849561 2.447557 2.418363 3.766036 1.434370 4.789987 4.468800 0.000000 7.164976 9.277637 7.145098 3.595202 1.211950 4.292761 1.416697 1.425988 5.226073 7.646887 2.869314 5.255304 2.522333 2.483239 6.607313 0.000000 4.589191 3.875318 1.752294 6.245508 7.576378 3.614139 6.569942 5.370649 1.361914 1.365519 4.266532 2.334041 5.649740 4.143526 2.720453 6.519699 0.000000 2.914374 1.709986 3.892535 6.224751 8.830041 3.675517 7.295410 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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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.21443 0.80799 1.36911 0.94621 1.36366 0.47994 0.15954 0.52838 0.01895 0.00775 0.02017 0.74384 1.22400 0.97489 1.00896 1.09968 0.90678 1.78834 1.79874 1.80134 0.22773 0.22670 0.22729 0.74887 0.88262 0.90698 0.61639 0.80345 0.92757 0.74104 1.22735 0.97766 1.00729 1.09422 0.80150 1.79619 1.79071 1.80997 0.21046 0.21154 0.20886 0.68304 0.60847 0.85002 0.43492 0.29579 0.88501 1.13243 0.85924 0.96974 0.84582 1.30126 1.06466 1.04898 0.43835 0.21230 0.34160 1.13244 0.85925 0.97226 0.82859 1.10134 1.21073 1.10433 0.24348 0.37010 0.38322 1.15907 0.83117 0.81699 0.76721 0.94720 1.01115 1.17113 0.11834 0.18039 0.45802 1.15922 0.83107 0.83235 0.72974 0.99192 0.99382 1.12208 0.17522 0.15162 0.42018 1.15914 0.83118 0.82691 0.72754 0.97062 1.02118 1.12887 0.07215 0.24557 0.40637 1.15965 0.83040 0.87432 0.74033 1.06204 0.96885 0.92661 0.14367 0.02509 0.33105 1.15971 0.83035 0.88378 0.73194 1.09837 0.93537 0.90647 0.18731 -0.09224 0.28377 1.17421 0.81427 0.75190 0.32089 0.82521 0.90745 0.89474 -0.04552 -0.05939 0.16484 1.17437 0.81410 0.77418 0.20409 0.87781 0.87860 0.80007 -0.01570 -0.08937 0.16453 1.17445 0.81399 0.79148 0.20377 0.87260 0.86526 0.78892 0.12404 0.09281 0.15382 1.17436 0.81413 0.76142 0.47369 0.85876 0.91975 0.81494 0.04276 0.11909 0.20044 1.17427 0.81403 0.72395 0.70587 0.91834 0.79272 0.90663 0.04628 -0.06771 0.30347 1.17441 0.81443 0.79199 0.12556 0.86834 0.84840 0.80793 0.09245 0.16365 0.15709 1.17436 0.81419 0.77662 0.51517 0.87205 0.90663 0.79985 0.29400 0.02979 0.24045 1.17434 0.81405 0.76029 0.54799 0.87402 0.88503 0.82504 0.05620 0.03607 0.21601 1.17417 0.81436 0.72462 0.81649 0.84743 0.93402 0.96238 0.13087 0.21553 0.25492 0.46881 0.19100 0.49698 0.19685 0.47611 0.15624 0.48510 0.16585 0.50459 0.21216 0.50992 0.23239 0.50463 0.22988 1.9828 -2.0738 -1.5900 3.2803 -164.3788 -125.0691 -132.0779 -2.4595 -1.0328 1.6357 -23.8702 15.4395 8.4307 -2.4595 -1.0328 1.6357 220.3197 -105.2981 7.2151 70.3434 52.0564 12.5588 84.7402 -24.1116 -15.0634 2.1269 -7964.4189 -3019.4508 -245.9571 452.9464 145.0584 175.6912 -164.6745 57.4925 -173.7088 -1838.2353 -1203.9544 -601.4134 -48.3001 -19.3293 61.5317 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 0 357.55059999999986 AuxInfo=1/0/N:19,14,11,15,18,12,13,16,17,1,2,8,6,10,9,7,4,5,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.2,15.2,17.1,18.1/rA:26BrClSO1O1NNNN2N2C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;;;;;s6;s6s9;s4s7s11;s8s11;s1s12;s5s7s8;s3s9s10;s2s10s15;s3;s6;s14;s7;s8;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.392471 0.000000 6.476753 5.327716 0.000000 4.449349 7.454374 7.746470 0.000000 8.526883 10.704382 8.397936 4.697212 0.000000 3.147497 5.241919 5.133455 2.707867 5.550515 0.000000 6.367397 8.899747 7.706043 2.344044 2.353401 3.661311 0.000000 6.889234 8.615976 6.063603 4.085151 2.347674 3.747561 2.345272 0.000000 4.231579 4.576951 2.760010 5.021630 6.564427 2.374180 5.327962 4.280815 0.000000 4.225368 2.691144 2.666946 6.836216 8.984914 4.166786 7.607098 6.706754 2.426313 0.000000 4.501819 6.580154 5.514947 2.416668 4.153719 1.404628 2.433165 2.406396 2.948906 5.175098 0.000000 2.943202 4.115785 4.024065 4.060304 6.593514 1.374469 4.924400 4.521386 1.375729 2.792330 2.515696 0.000000 4.959602 7.576922 6.993530 1.268886 3.670377 2.391707 1.408185 2.816642 4.392402 6.502735 1.478720 3.734953 0.000000 5.641174 7.221070 4.997096 3.641740 3.635824 2.504620 2.755984 1.395957 2.928666 5.351107 1.379588 3.135971 2.472490 0.000000 1.941592 2.800386 4.535242 4.787341 7.938827 2.441590 6.100117 5.940671 2.445467 2.421041 3.794149 1.441746 4.790013 4.565491 0.000000 7.291129 9.453826 7.404157 3.669791 1.257712 4.293272 1.411095 1.404996 5.391822 7.797380 2.896054 5.347760 2.527851 2.484203 6.683176 0.000000 4.666369 3.958035 1.812820 6.293777 7.838780 3.594289 6.685629 5.516128 1.358960 1.361914 4.304893 2.332828 5.736535 4.215957 2.724937 6.697964 0.000000 2.956616 1.809736 3.929277 6.171631 8.998682 3.689121 7.328385 6.851538 2.768292 1.346311 4.936557 2.422654 6.078920 5.455833 1.406145 7.760067 2.303693 0.000000 7.160472 6.792415 1.877681 7.279565 6.949215 4.995769 6.694619 4.707989 2.941992 4.119102 4.876336 4.303649 6.294569 3.950849 5.301153 6.108267 2.853570 5.151933 0.000000 2.593102 5.299119 6.044791 2.182239 5.936982 1.032819 3.790275 4.435115 3.297772 4.742348 2.035340 2.070470 2.389113 3.344244 2.605326 4.708192 4.401541 3.994676 6.017170 0.000000 5.767183 6.814079 3.965241 4.560040 4.487328 2.819535 3.843118 2.140313 2.276464 4.662274 2.156202 2.947208 3.475163 1.088393 4.370170 3.441231 3.409912 5.007261 2.865729 3.809187 0.000000 6.908741 9.655157 8.721920 2.551331 2.555276 4.468077 1.025084 3.268479 6.297153 8.524112 3.362263 5.789796 2.082718 3.781055 6.872140 2.072958 7.656070 8.157195 7.716989 4.411856 4.868008 0.000000 7.738903 9.200281 6.050023 5.106048 2.533991 4.594262 3.260787 1.021397 4.702158 7.086381 3.329147 5.187756 3.837788 2.103085 6.628462 2.055690 5.808161 7.403040 4.470838 5.363189 2.428141 4.097964 0.000000 6.974538 6.911981 2.478356 6.796182 6.397128 4.644100 6.145120 4.183402 2.840181 4.329597 4.417869 4.102786 5.788846 3.465812 5.199924 5.556923 3.036884 5.219419 1.099933 5.658067 2.443440 7.155971 3.976962 0.000000 6.997612 6.926788 2.478939 6.818339 6.402319 4.665385 6.159887 4.188164 2.857907 4.341559 4.435974 4.123688 5.807967 3.476296 5.220372 5.564626 3.049831 5.235662 1.099969 5.680593 2.449083 7.171689 3.974172 1.814369 0.000000 8.235694 7.653911 2.413062 8.307169 7.544632 6.086431 7.557295 5.428745 4.032741 4.962849 5.892689 5.399822 7.274569 4.862346 6.354683 6.830847 3.797692 6.096673 1.101074 7.111067 3.803745 8.568685 5.013726 1.805670 1.805571 0.000000 0.3122919 0.1626268 0.1070140 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= 209 210 210 210 210 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 9180 NPrTT= 45854 LenC2= 7834 LenP2D= 24996. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 221 RedAO= T EigKep= 1.30D-03 NBF= 221 NBsUse= 221 1.00D-06 EigRej= -1.00D+00 NBFU= 221 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= 209 209 210 210 210 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -1641.38998900743 -1641.10246552810 0.287523479336 -1641.64148934399 -0.539023815894 -1641.69133180800 -0.049842464008 -1641.74914775741 -0.057815949408 -1641.75950906501 -0.010361307600 -1641.76065407354 -0.001145008537 -1641.76076537318 -0.000111299636 -1641.76078318729 -0.000017814112 -1641.76078527661 -0.000002089315 -1641.76078553806 -0.000000261455 -1641.76078562112 -0.000000083062 -1641.76078562537 -0.000000004249 -1641.76078562658 -0.000000001209 -1641.76078562684 -0.000000000261 -1641.76078562680 0.000000000039 -1641.76078563 16 1.627863151226e+03 -7.023257641324e+03 2.173565478635e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=306535436. IVT= 167777 IEndB= 167777 NGot= 939524096 MDV= 638459074 LenX= 638459074 LenY= 638409792 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= 24531 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 7.80110106e-01 -8.15913864e-01 -6.25541232e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 35 17 16 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.005095726 0.032922930 0.002909116 -0.035831573 0.024507100 0.003902431 -0.032570739 -0.018129123 0.001369207 -0.014431378 0.072904421 0.027132167 0.062317525 -0.029484379 0.000029684 0.016209149 -0.015006828 0.003064973 -0.013251647 -0.013538013 -0.008296480 -0.005369806 0.015730266 0.006221854 0.003544713 0.011961183 -0.000644265 0.003350552 0.003969317 -0.000449585 -0.008464225 0.017495971 0.004154917 -0.003854864 -0.003273256 -0.003770239 0.016670243 -0.063797271 -0.024602285 0.003302982 -0.020015672 -0.010108282 0.004260741 -0.019201499 -0.000958038 -0.047066856 0.018458229 -0.001884172 0.004409072 0.024533201 0.002292321 0.025992339 -0.032108211 -0.003533023 0.027873548 -0.008436473 0.000280043 -0.003124385 -0.008376577 0.000081403 0.005930166 0.007250900 0.005773423 -0.005802852 -0.003520879 -0.002886745 0.003597450 0.003293392 0.002455280 -0.000669043 0.001905042 0.001918356 0.000955562 0.000850889 -0.004236372 -0.002880949 -0.000894660 -0.000215690 0.072904421 0.019351543 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1641.78554761816 -1641.78560472635 -0.000057108194 -1641.78559652836 0.000008197993 -1641.78560588412 -0.000009355760 -1641.78560613087 -0.000000246747 -1641.78560619552 -0.000000064652 -1641.78560620516 -0.000000009644 -1641.78560620539 -0.000000000222 -1641.78560620544 -0.000000000059 -1641.78560620549 -0.000000000042 -1641.78560621 10 1.627231452479e+03 -6.985728144556e+03 2.155030239057e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=306535436. IVT= 167777 IEndB= 167777 NGot= 939524096 MDV= 638459074 LenX= 638459074 LenY= 638409792 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= 24531 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 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 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-0.15212 0.17105 0.00141 -0.00867 -0.05904 0.00004 -0.00183 -0.00280 0.10381 0.01227 -0.07833 -0.01412 0.02943 -0.00903 0.00174 -0.01677 -0.08971 -0.09472 -0.05238 0.02196 -0.01008 0.01021 0.01979 -0.01516 0.03919 -0.00368 0.00514 0.02138 -0.01558 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 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.21705 0.79882 1.37354 0.92439 1.35620 0.49713 0.17305 0.53003 0.01987 0.00747 0.02072 0.74386 1.22398 0.97519 1.00933 1.09946 0.91269 1.78800 1.79741 1.80157 0.22829 0.22728 0.22761 0.73767 0.85998 0.90580 0.66458 0.81661 0.94914 0.74109 1.22728 0.97862 1.00684 1.09762 0.82955 1.79469 1.78977 1.80996 0.21110 0.21197 0.20918 0.65708 0.59148 0.84544 0.46191 0.32761 0.89947 1.13253 0.85916 0.97270 0.87357 1.29913 1.03173 1.04118 0.45420 0.21431 0.38183 1.13253 0.85917 0.97606 0.85230 1.05765 1.25210 1.06759 0.24618 0.40667 0.38827 1.15904 0.83118 0.81880 0.74967 0.95479 1.02784 1.16282 0.08431 0.19019 0.44328 1.15918 0.83108 0.83258 0.72041 0.99468 0.98127 1.14545 0.14668 0.11219 0.45526 1.15912 0.83118 0.82778 0.72004 0.97037 1.00600 1.15495 0.04008 0.20091 0.45060 1.15963 0.83041 0.87432 0.74013 1.06304 0.97897 0.92162 0.12847 0.03591 0.32275 1.15967 0.83038 0.88296 0.72374 1.10653 0.94025 0.90686 0.18744 -0.11484 0.27731 1.17421 0.81428 0.75486 0.31031 0.83127 0.91706 0.87889 -0.06246 -0.10078 0.21988 1.17436 0.81411 0.77456 0.21152 0.87671 0.87867 0.80663 0.00982 -0.09709 0.16381 1.17448 0.81403 0.78870 0.23022 0.87100 0.87484 0.76235 0.12721 0.07526 0.16805 1.17433 0.81413 0.75941 0.47517 0.85862 0.95055 0.79395 0.05032 0.12478 0.21218 1.17436 0.81404 0.72446 0.71988 0.90660 0.77562 0.89138 0.02708 -0.01933 0.28882 1.17444 0.81446 0.79141 0.13253 0.86871 0.84228 0.79846 0.07828 0.19388 0.15563 1.17440 0.81420 0.77181 0.53665 0.86759 0.89048 0.79408 0.27639 0.03536 0.23306 1.17442 0.81406 0.75467 0.58467 0.84982 0.87269 0.81312 0.06358 0.03453 0.21182 1.17427 0.81433 0.72478 0.82281 0.81213 0.92727 0.95777 0.14385 0.21842 0.24506 0.46973 0.17576 0.50145 0.16951 0.47995 0.14828 0.48644 0.16087 0.50651 0.22437 0.50662 0.22481 0.50468 0.23624 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 Br Cl S O O N N N N N C C C C C C C C C H H H H H H H 0.081715 0.031565 0.309355 -0.260352 -0.238521 -0.421929 -0.378779 -0.361015 -0.055250 0.099694 0.262483 0.386913 0.113865 -0.213426 -0.302928 0.149917 -0.394015 -0.173374 -0.840697 0.354510 0.329043 0.371766 0.352693 0.269122 0.268572 0.259072 0.00000 8.04437206e-01 -1.19980045e+00 -1.82587498e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0447 -3.0496 -0.4641 3.7008 -168.6685 -125.0946 -133.7725 -1.6705 0.1676 1.4168 -26.1566 17.4172 8.7394 -1.6705 0.1676 1.4168 216.1784 -127.2384 10.2737 76.3278 40.4327 14.5944 83.0510 -20.2258 -6.8623 -1.8122 -8508.6152 -3133.4979 -222.7117 510.6204 137.5708 153.5892 -179.5992 78.3443 -237.2484 -1868.8521 -1274.7177 -614.8683 -94.1846 14.1457 78.6149 0 -1641.7856062 5.799E-9 1.277E-4 -19.4468168,12.9492828,6.497534,-1.2419562,0.1245767,1.0533915 C01 [X(C9H7Br1Cl1N5O2S1)] 0.8044372 -1.1998005 -0.1825875 @ -0.000048908 0.000119866 0.000003177 0.000010840 -0.000008224 -0.000018948 0.000061866 -0.000124332 0.000017497 0.000009680 0.000038343 0.000056149 0.000173961 -0.000013541 -0.000297118 0.000216171 -0.000198954 0.000018387 -0.000092790 -0.000036437 -0.000157340 0.000029713 0.000040404 -0.000186049 0.000068371 0.000063613 0.000162554 0.000049770 -0.000042165 0.000064799 -0.000171329 0.000142816 0.000040556 -0.000010909 -0.000056634 -0.000138477 0.000082809 -0.000053167 -0.000138505 0.000040920 -0.000022828 -0.000018759 0.000008961 -0.000211713 -0.000011973 -0.000228152 -0.000068225 0.000743256 0.000019204 0.000151106 -0.000227051 -0.000052132 0.000158761 0.000092076 -0.000130940 0.000082260 0.000005196 -0.000030576 0.000053836 0.000022937 -0.000056747 -0.000040361 -0.000017006 0.000024459 0.000047893 -0.000010154 -0.000015688 -0.000031342 -0.000007661 0.000006679 -0.000002314 -0.000000935 0.000039257 -0.000003789 0.000003154 -0.000004490 0.000015127 0.000000241 357.55059999999986 AuxInfo=1/0/N:19,14,11,15,18,12,13,16,17,1,2,8,6,10,9,7,4,5,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.2,15.2,17.1,18.1/rA:26BrClSO1O1NNNN2N2C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;;;;;s6;s6s9;s4s7s11;s8s11;s1s12;s5s7s8;s3s9s10;s2s10s15;s3;s6;s14;s7;s8;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000244944 EM64L-G09RevD.01 23-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H7BrClN5O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 357.55059999999986 0 1 AuxInfo=1/0/N:19,14,11,15,18,12,13,16,17,1,2,8,6,10,9,7,4,5,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.2,15.2,17.1,18.1/rA:26BrClSO1O1NNNN2N2C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;;;;;s6;s6s9;s4s7s11;s8s11;s1s12;s5s7s8;s3s9s10;s2s10s15;s3;s6;s14;s7;s8;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7890.inp" -scrdir="/scratch/" chk=000244944-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 000244944 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 79 35 32 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 3 3 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000744 0.000130 0.036020 0.009894 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.844891e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1561.6808747498 221 503 221 76 76 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 26 26 26 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 0 357.55059999999986 AuxInfo=1/0/N:19,14,11,15,18,12,13,16,17,1,2,8,6,10,9,7,4,5,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.2,15.2,17.1,18.1/rA:26BrClSO1O1NNNN2N2C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;;;;;s6;s6s9;s4s7s11;s8s11;s1s12;s5s7s8;s3s9s10;s2s10s15;s3;s6;s14;s7;s8;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.392470 0.000000 6.476753 5.327716 0.000000 4.449350 7.454373 7.746470 0.000000 8.526883 10.704381 8.397935 4.697212 0.000000 3.147497 5.241918 5.133455 2.707867 5.550515 0.000000 6.367398 8.899746 7.706043 2.344045 2.353400 3.661311 0.000000 6.889234 8.615975 6.063603 4.085151 2.347673 3.747562 2.345271 0.000000 4.231580 4.576951 2.760009 5.021630 6.564427 2.374180 5.327963 4.280816 0.000000 4.225368 2.691144 2.666946 6.836216 8.984914 4.166786 7.607098 6.706755 2.426313 0.000000 4.501820 6.580154 5.514947 2.416668 4.153718 1.404629 2.433164 2.406395 2.948907 5.175099 0.000000 2.943203 4.115784 4.024065 4.060304 6.593513 1.374469 4.924401 4.521386 1.375729 2.792330 2.515697 0.000000 4.959602 7.576921 6.993530 1.268886 3.670377 2.391707 1.408186 2.816642 4.392403 6.502735 1.478720 3.734952 0.000000 5.641175 7.221070 4.997095 3.641740 3.635824 2.504621 2.755984 1.395956 2.928666 5.351107 1.379588 3.135971 2.472490 0.000000 1.941591 2.800385 4.535242 4.787341 7.938826 2.441590 6.100117 5.940671 2.445467 2.421041 3.794150 1.441746 4.790013 4.565492 0.000000 7.291129 9.453826 7.404157 3.669791 1.257712 4.293272 1.411095 1.404995 5.391822 7.797380 2.896054 5.347759 2.527851 2.484203 6.683176 0.000000 4.666370 3.958034 1.812820 6.293777 7.838780 3.594289 6.685630 5.516129 1.358960 1.361914 4.304894 2.332827 5.736535 4.215958 2.724937 6.697964 0.000000 2.956616 1.809736 3.929277 6.171631 8.998681 3.689120 7.328385 6.851538 2.768292 1.346312 4.936557 2.422654 6.078919 5.455833 1.406144 7.760066 2.303693 0.000000 7.160472 6.792414 1.877680 7.279566 6.949216 4.995769 6.694620 4.707990 2.941992 4.119102 4.876336 4.303649 6.294569 3.950849 5.301153 6.108268 2.853570 5.151934 0.000000 2.593102 5.299118 6.044791 2.182239 5.936982 1.032819 3.790275 4.435115 3.297772 4.742348 2.035341 2.070471 2.389113 3.344245 2.605326 4.708193 4.401541 3.994676 6.017171 0.000000 5.767184 6.814078 3.965241 4.560041 4.487328 2.819536 3.843119 2.140314 2.276464 4.662274 2.156203 2.947208 3.475164 1.088393 4.370170 3.441232 3.409912 5.007261 2.865729 3.809188 0.000000 6.908741 9.655156 8.721920 2.551331 2.555276 4.468077 1.025084 3.268478 6.297154 8.524112 3.362263 5.789796 2.082718 3.781055 6.872140 2.072958 7.656070 8.157195 7.716990 4.411857 4.868008 0.000000 7.738903 9.200280 6.050023 5.106048 2.533991 4.594262 3.260787 1.021397 4.702158 7.086381 3.329146 5.187756 3.837788 2.103084 6.628462 2.055691 5.808161 7.403039 4.470838 5.363190 2.428141 4.097964 0.000000 6.974538 6.911980 2.478356 6.796182 6.397128 4.644100 6.145120 4.183402 2.840181 4.329597 4.417868 4.102786 5.788846 3.465812 5.199924 5.556923 3.036883 5.219419 1.099933 5.658067 2.443439 7.155971 3.976961 0.000000 6.997613 6.926788 2.478939 6.818340 6.402319 4.665385 6.159887 4.188164 2.857907 4.341559 4.435974 4.123688 5.807967 3.476296 5.220373 5.564626 3.049832 5.235662 1.099969 5.680593 2.449083 7.171689 3.974172 1.814368 0.000000 8.235694 7.653911 2.413062 8.307169 7.544632 6.086431 7.557296 5.428745 4.032741 4.962850 5.892689 5.399822 7.274569 4.862347 6.354684 6.830847 3.797693 6.096674 1.101074 7.111067 3.803745 8.568685 5.013726 1.805670 1.805571 0.000000 C9H7BrClN5O2S 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 0 357.55059999999986 AuxInfo=1/0/N:19,14,11,15,18,12,13,16,17,1,2,8,6,10,9,7,4,5,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.2,15.2,17.1,18.1/rA:26BrClSO1O1NNNN2N2C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;;;;;s6;s6s9;s4s7s11;s8s11;s1s12;s5s7s8;s3s9s10;s2s10s15;s3;s6;s14;s7;s8;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3122919 0.1626268 0.1070140 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= 9180 NPrTT= 45854 LenC2= 7834 LenP2D= 24996. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 221 RedAO= T EigKep= 1.30D-03 NBF= 221 NBsUse= 221 1.00D-06 EigRej= -1.00D+00 NBFU= 221 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= 209 209 210 210 210 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -1641.41647097235 -1641.00822600840 0.408244963943 -1641.64913723955 -0.640911231150 -1641.70432849131 -0.055191251758 -1641.76565947090 -0.061330979585 -1641.78327928316 -0.017619812267 -1641.78538693000 -0.002107646836 -1641.78559960105 -0.000212671052 -1641.78563777444 -0.000038173390 -1641.78564095355 -0.000003179105 -1641.78564179141 -0.000000837867 -1641.78564194333 -0.000000151915 -1641.78564195693 -0.000000013598 -1641.78564196119 -0.000000004258 -1641.78564196177 -0.000000000587 -1641.78564196184 -0.000000000071 -1641.78564196184 0.000000000007 -1641.78564196 17 1.627231446621e+03 -6.985728011353e+03 2.155030048021e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=306535792. IVT= 168133 IEndB= 168133 NGot= 939524096 MDV= 638458718 LenX= 638458718 LenY= 638409436 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= 24531 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523611 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=306375839. 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= 24531 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.36D-14 1.23D-09 XBig12= 7.94D+02 1.73D+01. AX will form 81 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.36D-14 1.23D-09 XBig12= 2.63D+02 2.73D+00. 78 vectors produced by pass 2 Test12= 1.36D-14 1.23D-09 XBig12= 2.03D+00 2.28D-01. 78 vectors produced by pass 3 Test12= 1.36D-14 1.23D-09 XBig12= 2.56D-03 5.37D-03. 74 vectors produced by pass 4 Test12= 1.36D-14 1.23D-09 XBig12= 1.35D-06 1.22D-04. 29 vectors produced by pass 5 Test12= 1.36D-14 1.23D-09 XBig12= 1.93D-10 1.54D-06. 2 vectors produced by pass 6 Test12= 1.36D-14 1.23D-09 XBig12= 2.79D-14 2.30D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 420 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.813 -16.770 251.202 -0.051 -0.092 69.352 566.558 -64.041 545.427 -0.063 -0.554 103.785 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1851.700S 2018-01-23T19:01:45.000+01:00 -100.72357 -88.12152 -18.77963 -18.77325 -14.09273 -14.08288 -14.07824 -14.04115 -14.03706 -10.07312 -10.04997 -10.03689 -10.03148 -10.02647 -9.99688 -9.99448 -9.99229 -9.94609 -9.20248 -7.72255 -7.02858 -7.01487 -7.01348 -5.74595 -5.74023 -5.73204 -1.01401 -0.98918 -0.96292 -0.92523 -0.91734 -0.87903 -0.85844 -0.81582 -0.78216 -0.76306 -0.74791 -0.70971 -0.66833 -0.64738 -0.63808 -0.62819 -0.59196 -0.57337 -0.55095 -0.52324 -0.50654 -0.48901 -0.46922 -0.45838 -0.45040 -0.43959 -0.43351 -0.42719 -0.40973 -0.40962 -0.39645 -0.39306 -0.38450 -0.37929 -0.37584 -0.34645 -0.34166 -0.32270 -0.30170 -0.30086 -0.28897 -0.27875 -0.27786 -0.27259 -0.26625 -0.26394 -0.24868 -0.24024 -0.22655 -0.20970 -0.10648 -0.09158 -0.08193 -0.08092 -0.04995 -0.02641 -0.02367 0.01162 0.01854 0.03393 0.03959 0.04351 0.04513 0.05517 0.05606 0.07529 0.08887 0.10351 0.11661 0.12894 0.12954 0.13551 0.13759 0.16304 0.16895 0.17723 0.18204 0.19240 0.20393 0.21179 0.22191 0.23156 0.24055 0.24460 0.25112 0.25702 0.27082 0.28250 0.28323 0.28965 0.30254 0.30512 0.31856 0.32361 0.33368 0.33711 0.33841 0.34229 0.35801 0.36967 0.37373 0.38159 0.38821 0.40314 0.42474 0.43887 0.44123 0.44290 0.44857 0.45663 0.47177 0.48360 0.48644 0.49408 0.51311 0.52541 0.53144 0.53568 0.54521 0.55193 0.57130 0.58573 0.59132 0.60875 0.63220 0.64594 0.66955 0.68178 0.68947 0.69050 0.70167 0.72892 0.73143 0.74961 0.74980 0.75996 0.76760 0.77519 0.79248 0.80363 0.80961 0.82932 0.84010 0.87421 0.88371 0.90349 0.93468 0.95690 0.96524 0.97662 1.00130 1.02301 1.03854 1.05917 1.06998 1.08839 1.13659 1.14381 1.15431 1.17970 1.30726 1.34969 1.38112 1.38930 1.43865 1.51356 1.61809 1.69542 5.09410 5.10573 5.17953 5.86032 5.88681 5.90186 7.40405 8.29153 8.89343 22.26524 22.32611 22.36595 22.43082 22.50262 22.51715 22.52937 22.63623 22.65824 31.40443 31.43879 31.47346 31.48785 31.52766 41.50795 41.53144 191.66401 217.74139 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 Br Cl S O O N N N N N C C C C C C C C C H H H H H H H 0.081709 0.031563 0.309208 -0.260354 -0.238543 -0.421989 -0.378848 -0.360997 -0.055388 0.099623 0.262531 0.387020 0.113940 -0.213463 -0.302964 0.149960 -0.393797 -0.173347 -0.840639 0.354515 0.329078 0.371769 0.352681 0.269107 0.268558 0.259069 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 Br Cl S O O N N N N N C C C C C C C C C 0.081709 0.031563 0.309208 -0.260354 -0.238543 -0.067474 -0.007079 -0.008316 -0.055388 0.099623 0.262531 0.387020 0.113940 0.115615 -0.302964 0.149960 -0.393797 -0.173347 -0.043904 0.00000 -1.07231501e+00 9.84972707e-01 2.04564397e-04 2.98812961e+02 -1.67701954e+01 2.51202475e+02 -5.05788627e-02 -9.18561692e-02 6.93523405e+01 -4.9378 -0.0010 0.0012 0.0016 3.1690 6.3604 27.8798 37.6194 52.6264 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.8637 37.6187 52.6171 62.1871 71.6688 121.9053 125.9718 151.6019 166.5593 176.4094 178.4359 180.2474 196.7916 225.0640 259.0208 274.7440 293.8308 371.8519 377.4010 407.1030 410.7105 458.6112 481.0654 515.5570 541.8121 574.8725 581.2046 633.0100 644.9003 667.4269 688.6991 695.9050 735.0850 749.6405 755.7508 772.5794 780.0186 791.7467 842.9133 901.6159 930.3709 942.8699 972.8943 982.5064 994.9402 1128.1444 1194.4649 1207.3452 1228.7912 1256.7460 1295.7287 1319.2671 1344.2325 1356.5153 1378.3132 1410.7299 1424.7665 1441.7062 1450.2210 1460.1447 1498.8708 1574.3412 1614.8962 1659.3874 1690.0487 3014.3223 3139.6764 3140.3226 3222.0072 3379.6840 3528.8117 3566.0588 8.2335 9.9802 6.6579 10.0688 4.5211 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