Gaussian 09 GINC-KIMIK2072 CBGUSER 000263421 EM64L-G09RevD.01 26-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 228.04599999999994 0 1 AuxInfo=1/0/N:8,6,11,10,9,7,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,8.2,10.1/rA:18BrSO1NN2CC3CC3C3C3HHHHHHH/rB:;;;;s2;s2s4s5;s6;s3s4;s1s9;s5s10;s6;s6;s4;s8;s8;s8;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15259.inp" -scrdir="/scratch/" chk=000263421.chk nprocshared=4 mem=3GB #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 000263421 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 32 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 14.0030740 14.0030740 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 0 0 2 2 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 (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 1 2 2 3 4 4 4 5 5 6 6 6 8 8 8 9 10 11 10 6 7 9 7 9 14 7 11 8 12 13 15 16 17 10 11 18 1.8796 1.8283 1.7577 1.2071 1.3856 1.4635 1.0275 1.3344 1.3904 1.5105 1.1089 1.1089 1.0997 1.0997 1.1016 1.4566 1.3711 1.1001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 7 9 7 2 2 2 8 8 12 2 2 4 6 6 6 15 15 16 3 3 4 1 1 9 5 5 10 2 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 7 9 14 14 11 8 12 13 12 13 13 4 5 5 15 16 17 16 17 17 4 10 10 9 11 11 10 18 18 103.903 120.9597 121.6655 117.3748 117.9076 105.3557 109.9214 109.9193 112.5993 112.5987 106.4729 116.3373 119.7663 123.8964 112.8236 112.8184 110.3831 107.5486 106.4288 106.4352 116.073 130.9876 112.9395 116.4669 121.5713 121.9618 122.3351 114.6539 123.011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 6 6 9 9 14 14 7 7 14 14 11 11 7 7 2 2 2 12 12 12 13 13 13 3 3 4 4 1 1 9 9 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 6 6 6 7 7 7 7 7 7 9 9 9 9 7 7 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 8 12 13 4 5 2 5 2 5 3 10 3 10 2 4 10 18 15 16 17 15 16 17 15 16 17 1 11 1 11 5 18 5 18 -179.9812 -58.4205 58.4601 -179.9929 0.0009 179.9928 -0.0008 -0.0008 -179.9944 179.9995 -0.0022 -0.0066 179.9917 -179.9887 0.0047 -0.0056 179.9925 -61.0219 61.1167 -179.9502 179.1737 -58.6877 60.2454 58.7796 -179.0819 -60.1488 0.0012 179.9992 -179.9968 0.0013 -179.9994 0.0027 0.0026 -179.9953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 91 108 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 18 18 18 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= 3486 NPrTT= 17072 LenC2= 3269 LenP2D= 11100. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 133 RedAO= T EigKep= 2.21D-03 NBF= 133 NBsUse= 133 1.00D-06 EigRej= -1.00D+00 NBFU= 133 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00627 0.00930 0.01100 0.01305 0.01422 0.01800 0.01895 0.02010 0.02208 0.02318 0.04659 0.05205 0.05548 0.05906 0.10932 0.13555 0.15268 0.16000 0.16002 0.16039 0.16123 0.16728 0.19869 0.22356 0.23193 0.23983 0.24900 0.25000 0.25008 0.25883 0.28627 0.30167 0.32555 0.32717 0.33500 0.33525 0.33675 0.33718 0.34095 0.35718 0.37020 0.43297 0.44995 0.47253 0.50742 0.56749 0.95059 RFO step: Lambda=-9.02737561D-06. 1 2 3 0.00239841 0.00000384 0.00000000 0.00000360 0.00000276 0.00000276 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.66048 3.59477 3.43234 2.37903 2.61401 2.72852 1.94191 2.51742 2.62735 2.90036 2.07914 2.07920 2.08662 2.08661 2.08835 2.77336 2.62114 2.06712 1.74533 2.17272 2.11301 1.99746 2.04504 1.89495 1.86391 1.86332 1.96954 1.96948 1.89670 2.02718 2.11801 2.13800 1.95101 1.95110 1.90027 1.89388 1.88258 1.88257 2.09365 2.25062 1.93891 2.05048 2.11680 2.11591 2.15579 2.01849 2.10890 3.14044 -1.01423 1.01234 -3.13566 0.00588 -3.14127 0.00037 0.00066 -3.14089 -3.14140 0.00014 -0.00012 3.14142 3.14123 -0.00041 -0.00007 -3.14128 -1.06219 1.06484 -3.14024 -3.12491 -0.99788 1.08022 0.99976 3.12679 -1.07829 -0.00074 3.14094 3.14091 -0.00059 -3.14090 0.00029 0.00060 -3.14140 -0.00050 0.00075 -0.00060 -0.00056 0.00052 -0.00014 -0.00016 -0.00060 0.00021 -0.00075 0.00008 0.00007 -0.00006 -0.00006 0.00004 -0.00002 0.00008 0.00002 -0.00035 -0.00048 0.00007 0.00041 0.00015 -0.00045 0.00005 0.00006 0.00019 0.00019 -0.00005 -0.00007 -0.00011 0.00018 0.00009 0.00009 0.00009 -0.00006 -0.00011 -0.00011 0.00004 -0.00051 0.00047 0.00010 0.00017 -0.00027 -0.00005 -0.00021 0.00026 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 -0.00003 0.00002 0.00000 0.00009 0.00014 0.00011 -0.00014 -0.00009 -0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00103 0.00258 0.00122 0.00052 0.00004 -0.00156 0.00005 -0.00032 0.00007 0.00000 -0.00016 -0.00015 -0.00022 -0.00021 -0.00006 -0.00037 -0.00010 0.00006 0.00021 -0.00017 -0.00008 0.00025 0.00020 0.00037 -0.00138 -0.00136 0.00053 0.00053 0.00109 -0.00006 0.00017 -0.00011 -0.00007 -0.00009 -0.00017 0.00018 0.00009 0.00009 -0.00038 -0.00030 0.00068 0.00052 -0.00023 -0.00029 -0.00032 0.00044 -0.00012 -0.00003 0.00000 -0.00009 -0.00009 -0.00008 0.00009 0.00008 0.00012 0.00011 -0.00004 -0.00007 -0.00007 -0.00009 -0.00002 -0.00001 -0.00006 -0.00003 -0.00006 0.00005 -0.00001 0.00109 0.00120 0.00114 -0.00118 -0.00107 -0.00113 0.00000 -0.00003 0.00003 0.00000 0.00003 0.00000 0.00006 0.00003 -0.00200 0.00328 -0.00214 -0.00039 0.00116 -0.00005 -0.00043 -0.00107 0.00042 -0.00250 0.00025 0.00022 -0.00009 -0.00008 0.00018 0.00020 0.00033 -0.00001 -0.00207 -0.00191 -0.00007 0.00198 0.00044 -0.00274 -0.00070 -0.00061 0.00142 0.00144 0.00091 -0.00034 -0.00042 0.00076 0.00062 0.00064 0.00030 -0.00002 -0.00083 -0.00083 0.00055 -0.00242 0.00187 0.00032 0.00076 -0.00108 -0.00007 -0.00152 0.00160 0.00139 0.00114 0.00156 -0.00045 -0.00027 0.00019 0.00001 0.00010 -0.00008 -0.00020 0.00003 -0.00011 0.00012 -0.00021 -0.00002 -0.00001 -0.00017 -0.00052 0.00036 -0.00008 0.00128 0.00216 0.00172 -0.00220 -0.00132 -0.00176 0.00020 0.00019 -0.00005 -0.00006 0.00005 0.00021 0.00006 0.00022 -0.00303 0.00586 -0.00092 0.00013 0.00120 -0.00162 -0.00038 -0.00139 0.00049 -0.00251 0.00009 0.00007 -0.00031 -0.00030 0.00012 -0.00017 0.00023 0.00005 -0.00185 -0.00208 -0.00015 0.00223 0.00065 -0.00236 -0.00207 -0.00196 0.00194 0.00197 0.00198 -0.00041 -0.00025 0.00065 0.00054 0.00054 0.00013 0.00016 -0.00074 -0.00074 0.00017 -0.00271 0.00255 0.00084 0.00053 -0.00137 -0.00039 -0.00108 0.00148 0.00136 0.00114 0.00148 -0.00054 -0.00035 0.00028 0.00009 0.00021 0.00002 -0.00024 -0.00004 -0.00018 0.00003 -0.00023 -0.00004 -0.00007 -0.00020 -0.00059 0.00041 -0.00009 0.00237 0.00336 0.00287 -0.00339 -0.00240 -0.00290 0.00020 0.00016 -0.00002 -0.00006 0.00008 0.00021 0.00012 0.00025 3.65746 3.60063 3.43142 2.37917 2.61521 2.72690 1.94154 2.51603 2.62784 2.89785 2.07922 2.07927 2.08631 2.08631 2.08846 2.77319 2.62137 2.06716 1.74347 2.17063 2.11286 1.99969 2.04568 1.89259 1.86184 1.86136 1.97148 1.97145 1.89868 2.02677 2.11776 2.13865 1.95156 1.95164 1.90040 1.89404 1.88184 1.88183 2.09382 2.24791 1.94146 2.05132 2.11733 2.11454 2.15540 2.01741 2.11037 -3.14139 -1.01309 1.01382 -3.13620 0.00553 -3.14099 0.00047 0.00087 -3.14087 3.14154 0.00010 -0.00029 3.14145 3.14100 -0.00044 -0.00014 -3.14147 -1.06277 1.06525 -3.14033 -3.12254 -0.99452 1.08308 0.99637 3.12439 -1.08119 -0.00054 3.14110 3.14089 -0.00065 -3.14082 0.00050 0.00072 -3.14114 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000755 0.000236 0.008524 0.002401 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.029412e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 3 4 4 4 5 5 6 6 6 8 8 8 9 10 11 10 6 7 9 7 9 14 7 11 8 12 13 15 16 17 10 11 18 1.937 1.9023 1.8163 1.2589 1.3833 1.4439 1.0276 1.3322 1.3903 1.5348 1.1002 1.1003 1.1042 1.1042 1.1051 1.4676 1.387 1.0939 -DE/DX = -0.0005|-DE/DX = 0.0008|-DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = -0.0008|-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 = 0.0001|-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 6 7 7 9 7 2 2 2 8 8 12 2 2 4 6 6 6 15 15 16 3 3 4 1 1 9 5 5 10 2 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 7 9 14 14 11 8 12 13 12 13 13 4 5 5 15 16 17 16 17 17 4 10 10 9 11 11 10 18 18 99.9998 124.4875 121.0666 114.446 117.1721 108.5727 106.7944 106.7603 112.8464 112.8429 108.6729 116.1488 121.3529 122.4984 111.7849 111.7896 108.8773 108.5114 107.8637 107.8634 119.9573 128.9512 111.0915 117.4839 121.2835 121.2326 123.5179 115.6512 120.8309 -DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003 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 7 7 7 6 6 9 9 14 14 7 7 14 14 11 11 7 7 2 2 2 12 12 12 13 13 13 3 3 4 4 1 1 9 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 6 6 6 7 7 7 7 7 7 9 9 9 9 7 7 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 8 12 13 4 5 2 5 2 5 3 10 3 10 2 4 10 18 15 16 17 15 16 17 15 16 17 1 11 1 11 5 18 5 -180.0662 -58.1113 58.0029 -179.6603 0.3371 -179.9813 0.0214 0.0376 -179.9598 180.0111 0.0078 -0.0066 179.9901 179.9794 -0.0234 -0.0042 -179.982 -60.8589 61.011 -179.9227 -179.0442 -57.1744 61.892 57.2821 179.1519 -61.7817 -0.0426 179.9626 179.9611 -0.0338 -179.9602 0.0166 0.0345 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.04599999999994 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124 125 126 127 128 129 130 131 132 133 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.21335 0.79882 0.97254 1.33796 1.35831 0.18639 0.46985 0.53467 0.00976 0.02649 0.01913 0.74103 1.22737 0.97731 1.00789 1.08435 0.81315 1.78953 1.79802 1.80979 0.21154 0.21051 0.20901 0.59622 0.70136 0.84631 0.26158 0.53651 0.89263 1.13243 0.85922 0.97289 0.83676 1.21464 1.16556 1.03456 0.32809 0.28632 0.35816 1.15925 0.83100 0.83622 0.73329 0.97291 0.98989 1.13094 0.06712 0.20131 0.44969 1.15968 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-56.1336 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.04599999999994 AuxInfo=1/0/N:8,6,11,10,9,7,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,8.2,10.1/rA:18BrSO1NN2CC3CC3C3C3HHHHHHH/rB:;;;;s2;s2s4s5;s6;s3s4;s1s9;s5s10;s6;s6;s4;s8;s8;s8;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.515964 0.000000 3.238515 5.051768 0.000000 4.206979 2.725247 2.342019 0.000000 4.232182 2.755280 4.171698 2.380804 0.000000 7.160483 1.902270 6.466349 4.159389 2.933542 0.000000 4.701336 1.816318 3.623857 1.383276 1.332161 2.849135 0.000000 8.681124 2.798946 7.767636 5.426563 4.462910 1.534804 4.224467 0.000000 2.920599 4.118635 1.258931 1.443871 2.917330 5.344628 2.502005 6.718943 0.000000 1.937045 4.578929 2.462068 2.400773 2.446775 5.315623 2.764757 6.814615 1.467600 0.000000 2.909706 4.031543 3.682044 2.711186 1.390332 4.308513 2.323638 5.842124 2.487722 1.387049 0.000000 6.889717 2.457356 6.492547 4.284878 2.758320 1.100231 2.957610 2.208484 5.328212 5.129134 4.035178 0.000000 6.888099 2.456893 6.486755 4.280384 2.760649 1.100263 2.956066 2.208466 5.323794 5.127200 4.036048 1.787802 0.000000 5.003456 2.815793 2.502606 1.027616 3.305802 4.546590 2.106301 5.614702 2.090170 3.325485 3.738802 4.795582 4.789606 0.000000 9.086476 3.001190 7.959149 5.644086 4.948606 2.198354 4.556076 1.104191 6.981203 7.200169 6.319886 3.127869 2.565277 5.713400 0.000000 9.088029 3.002687 7.964804 5.648422 4.947519 2.198410 4.557766 1.104187 6.985350 7.201976 6.319498 2.564741 3.127916 5.719604 1.792391 0.000000 9.218377 3.789096 8.617831 6.295229 4.995901 2.162040 5.008728 1.105105 7.506441 7.426108 6.319850 2.550030 2.549292 6.585274 1.785812 1.785806 0.000000 3.039097 4.863819 4.608280 3.803985 2.108625 4.771884 3.290284 6.289317 3.485852 2.162327 1.093871 4.377891 4.380923 4.831520 6.835071 6.833029 6.596764 0.000000 2.0720489 0.2623399 0.2335534 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= 129 129 130 130 130 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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= 3486 NPrTT= 17072 LenC2= 3258 LenP2D= 11008. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 133 RedAO= T EigKep= 2.38D-03 NBF= 133 NBsUse= 133 1.00D-06 EigRej= -1.00D+00 NBFU= 133 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= 129 129 130 130 130 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -828.132221905180 -827.894248774144 0.237973131036 -828.287616736710 -0.393367962567 -828.321861113536 -0.034244376826 -828.362734734940 -0.040873621404 -828.378619993083 -0.015885258143 -828.380526262519 -0.001906269436 -828.380642742574 -0.000116480055 -828.380650660683 -0.000007918109 -828.380651028852 -0.000000368168 -828.380651349282 -0.000000320430 -828.380651355905 -0.000000006623 -828.380651358027 -0.000000002122 -828.380651358134 -0.000000000107 -828.380651358151 -0.000000000017 -828.380651358153 -0.000000000002 -828.380651358 16 8.170243686946e+02 -3.229033277797e+03 9.412855575488e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=40983650. IVT= 73249 IEndB= 73249 NGot= 402653184 MDV= 362872520 LenX= 362872520 LenY= 362854390 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= 8911 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.97614107e+00 -4.69217491e-01 -1.33583605e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 16 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.022920188 -0.008034047 0.000382231 0.006846431 0.028535341 0.002181241 -0.061955640 0.050197014 0.007275965 0.001895177 -0.024595111 -0.002238845 -0.001610126 -0.001807625 -0.000073989 -0.000817286 -0.025528165 -0.002212337 -0.011097440 -0.006233865 -0.000015476 0.018484253 -0.001442883 -0.000985420 0.059405831 -0.023652560 -0.004857135 0.003344050 0.004908489 0.000266322 0.016059469 -0.006099834 -0.001281756 -0.000191709 0.004829915 -0.002087367 0.000019913 0.004430507 0.002891436 -0.003454692 -0.000961836 0.000103165 -0.001277998 0.002322366 -0.002921840 -0.000951462 0.001754009 0.003370332 0.000315084 -0.003095714 -0.000282453 -0.002093667 0.004474000 0.000485927 0.061955640 0.016232431 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -828.392133431911 -828.392157879117 -0.000024447206 -828.392059921398 0.000097957720 -828.392191439881 -0.000131518483 -828.392197618754 -0.000006178873 -828.392197789520 -0.000000170766 -828.392197830389 -0.000000040870 -828.392197832125 -0.000000001735 -828.392197832286 -0.000000000161 -828.392197832329 -0.000000000044 -828.392197832334 -0.000000000005 -828.392197832 11 8.165369925021e+02 -3.209900544072e+03 9.319898736858e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=40983650. IVT= 73249 IEndB= 73249 NGot= 402653184 MDV= 362872520 LenX= 362872520 LenY= 362854390 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= 8911 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 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 -88.124500 -18.757519 -14.083612 -14.029065 -10.035003 -10.034955 -9.977159 -9.974436 -9.951768 -9.915139 -7.726029 -5.749444 -5.743666 -5.735672 -0.980721 -0.934484 -0.854239 -0.788885 -0.761925 -0.716036 -0.672404 -0.632009 -0.607633 -0.560422 -0.525299 -0.502461 -0.456391 -0.436513 -0.426670 -0.425022 -0.383331 -0.375043 -0.366419 -0.357393 -0.353756 -0.335828 -0.326009 -0.314128 -0.270347 -0.265309 -0.248126 -0.245663 -0.231918 -0.213804 -0.098414 -0.059183 -0.054876 -0.036082 -0.000822 0.042825 0.047482 0.056993 0.059537 0.063161 0.090134 0.098023 0.126665 0.134660 0.147663 0.151015 0.168604 0.172389 0.176803 0.195488 0.220226 0.235665 0.237345 0.250081 0.253292 0.265483 0.267030 0.278976 0.295786 0.309847 0.317632 0.335901 0.346029 0.370212 0.385196 0.392197 0.405161 0.409379 0.434825 0.452441 0.459259 0.471641 0.491329 0.507520 0.517578 0.534622 0.574049 0.581402 0.617660 0.630615 0.640285 0.701369 0.713376 0.767663 0.777698 0.787104 0.817898 0.827678 0.858434 0.876767 0.902033 0.931961 0.969500 1.006085 1.043759 1.051039 1.064421 1.080748 1.115946 1.215124 1.251987 1.320865 1.434875 1.696976 5.093572 5.111037 5.220472 7.328697 7.622729 22.309842 22.386201 22.500565 22.509477 22.605629 22.631377 31.422642 31.501945 41.550649 191.642372 121.096006 29.117194 22.043927 22.045556 15.957043 15.957477 15.956047 15.955405 15.957733 15.957168 18.391995 17.451428 17.460703 17.472148 2.281080 2.168922 2.119200 1.282903 1.529308 1.382974 1.781474 1.660158 1.748116 1.640150 1.644704 1.546677 1.463369 1.075068 1.259054 1.072274 1.364088 2.062407 1.484717 1.425491 1.573802 1.150718 1.193129 1.702384 1.218736 1.011529 1.705138 1.890569 2.393455 1.617072 1.734109 2.099747 1.491979 1.849351 2.581153 1.508146 0.667850 0.484646 0.888812 1.132932 1.228016 1.124324 2.220330 1.284319 1.141071 1.141411 0.961952 1.352031 1.344197 1.602780 1.494716 1.980010 1.240437 1.196573 1.230869 1.645369 1.690744 1.288952 1.556977 1.803730 1.315854 2.219334 1.427374 2.247608 1.637641 1.863114 2.648244 1.495288 2.928235 1.490709 1.007780 2.010557 3.091532 2.882499 2.127793 2.960997 2.167483 2.612117 2.243338 2.281360 2.143886 2.423844 2.397923 2.635698 2.474398 2.676041 2.686343 2.677571 2.764845 3.088540 2.837582 2.922441 2.952012 2.865198 2.741929 2.519480 2.566597 2.602193 2.678104 2.995424 2.588627 3.592683 3.941174 5.198870 13.840265 13.879511 13.881961 24.332628 8.817245 57.402675 57.400966 57.407069 57.394543 57.380436 57.385850 80.074571 80.071197 105.842724 495.226187 8.165369925021D+02 PT375.500S 2018-02-26T13:04:32.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br S O N N C C C C C C H H H H H H H 0.072749 0.285922 -0.188628 -0.371622 0.007913 -0.584978 -0.194257 -0.675110 0.270862 -0.287637 -0.220778 0.285066 0.285019 0.347495 0.235820 0.235838 0.235164 0.261163 0.00000 -10.03496 -9.97716 -9.97444 -9.95177 -9.91514 -7.72603 -5.74944 -5.74367 -5.73567 -0.98072 -0.93448 -0.85424 -0.78889 -0.76193 -0.71604 -0.67240 -0.63201 -0.60763 -0.56042 -0.52530 -0.50246 -0.45639 -0.43651 -0.42667 -0.42502 -0.38333 -0.37504 -0.36642 -0.35739 -0.35376 -0.33583 -0.32601 -0.31413 -0.27035 -0.26531 -0.24813 -0.24566 -0.23192 -0.21380 -0.09841 -0.05918 -0.05488 -0.03608 -0.00082 0.04283 0.04748 0.05699 0.05954 0.06316 0.09013 0.09802 0.12666 0.13466 0.14766 0.15102 0.16860 0.17239 0.17680 0.19549 0.22023 0.23567 0.23734 0.25008 0.25329 0.26548 0.26703 0.27898 0.29579 0.30985 0.31763 0.33590 0.34603 0.37021 0.38520 0.39220 0.40516 0.40938 0.43482 0.45244 0.45926 0.47164 0.49133 0.50752 0.51758 0.53462 0.57405 0.58140 0.61766 0.63061 0.64028 0.70137 0.71338 0.76766 0.77770 0.78710 0.81790 0.82768 0.85843 0.87677 0.90203 0.93196 0.96950 1.00609 1.04376 1.05104 1.06442 1.08075 1.11595 1.21512 1.25199 1.32087 1.43488 1.69698 5.09357 5.11104 5.22047 7.32870 7.62273 22.30984 22.38620 22.50056 22.50948 22.60563 22.63138 31.42264 31.50195 41.55065 191.64237 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 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-0.07009 -0.13454 -0.00722 0.14356 -0.03531 -0.05111 0.00225 -0.13137 -0.08772 -0.04312 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.21511 0.79030 0.97028 1.32458 1.35816 0.20403 0.47188 0.54157 0.00990 0.02634 0.01970 0.74106 1.22732 0.97808 1.00757 1.08700 0.83812 1.78831 1.79678 1.81006 0.21208 0.21104 0.20926 0.57492 0.68005 0.84559 0.29163 0.55001 0.91437 1.13254 0.85913 0.97711 0.86080 1.16899 1.16542 1.03631 0.33070 0.31792 0.37421 1.15923 0.83102 0.83621 0.72665 0.97319 1.00029 1.12868 0.04063 0.21053 0.44456 1.15968 0.83039 0.88188 0.72996 1.03435 1.00442 0.91272 0.10970 0.00731 0.31118 1.17438 0.81420 0.72911 0.75297 0.85008 0.80129 0.97191 0.06488 0.11988 0.28094 1.17442 0.81434 0.77318 0.47554 0.86647 0.88214 0.79542 0.03997 0.13615 0.22007 1.17422 0.81439 0.72195 0.69572 0.84926 0.92976 0.93626 0.10808 0.22256 0.20784 1.17452 0.81407 0.79025 0.18986 0.81153 0.91265 0.77216 0.05080 0.08555 0.15585 1.17446 0.81408 0.74291 0.64961 0.80925 0.88987 0.85515 -0.01533 0.03783 0.29840 1.17444 0.81410 0.77170 0.46820 0.85148 0.97377 0.75283 0.04651 0.17367 0.19700 0.50815 0.20503 0.50818 0.20527 0.48181 0.16779 0.50826 0.25902 0.50826 0.25899 0.50691 0.25993 0.51181 0.22524 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br S O N N C C C C C C H H H H H H H 0.068174 0.236736 -0.223141 -0.351000 0.018390 -0.559640 -0.177690 -0.660042 0.242775 -0.256226 -0.223690 0.286812 0.286553 0.350401 0.232719 0.232758 0.233165 0.262945 0.00000 2.14146786e+00 -5.38593760e-01 -1.47558744e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.4431 -1.3690 -0.3751 5.6251 -82.6990 -80.4406 -82.2523 5.2365 0.2401 -0.0260 -0.9017 1.3567 -0.4550 5.2365 0.2401 -0.0260 119.2858 9.3778 7.8032 20.4025 -34.4141 -4.5572 13.2513 4.9143 1.7190 2.2861 -3571.8892 -640.3731 -116.8191 -106.6697 60.8107 -138.1573 -14.7034 67.7477 -17.2389 -777.2043 -654.3704 -135.2333 -10.3858 27.9056 -62.8021 0 -828.3921978 3.922E-9 4.501E-4 -0.670399,1.0086659,-0.3382669,3.893176,0.1785036,-0.019315 C01 [X(C6H7Br1N2O1S1)] 2.1414679 -0.5385938 -0.1475587 @ 0.000463129 0.000190722 -0.000003069 -0.000787432 0.000616579 0.000097468 0.000217895 -0.000563343 -0.000046491 -0.000584903 0.001183507 0.000132966 0.000343065 0.000646581 0.000037982 0.001283521 -0.001021938 -0.000166271 0.000627030 -0.001008198 -0.000115772 -0.001059021 0.000263843 0.000073144 0.000513086 0.000054777 -0.000020885 -0.001039701 -0.000114773 0.000040039 -0.000318272 -0.000027713 0.000019330 -0.000134293 0.000061004 0.000101253 -0.000137564 0.000081282 -0.000077506 0.000142866 -0.000191492 -0.000016851 0.000075032 -0.000076794 0.000036256 0.000072871 -0.000070805 -0.000058138 0.000101733 0.000022830 -0.000007857 0.000220960 -0.000046069 -0.000025598 228.04599999999994 AuxInfo=1/0/N:8,6,11,10,9,7,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,8.2,10.1/rA:18BrSO1NN2CC3CC3C3C3HHHHHHH/rB:;;;;s2;s2s4s5;s6;s3s4;s1s9;s5s10;s6;s6;s4;s8;s8;s8;s11;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000263421 EM64L-G09RevD.01 26-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H7BrN2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.04599999999994 0 1 AuxInfo=1/0/N:8,6,11,10,9,7,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,8.2,10.1/rA:18BrSO1NN2CC3CC3C3C3HHHHHHH/rB:;;;;s2;s2s4s5;s6;s3s4;s1s9;s5s10;s6;s6;s4;s8;s8;s8;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25348.inp" -scrdir="/scratch/" chk=000263421-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000263421 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 32 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 14.0030740 14.0030740 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 0 0 2 2 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 (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| 0.001234 0.000446 0.011428 0.005085 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.432923e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 632.9814406187 133 299 133 44 44 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.04599999999994 AuxInfo=1/0/N:8,6,11,10,9,7,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,8.2,10.1/rA:18BrSO1NN2CC3CC3C3C3HHHHHHH/rB:;;;;s2;s2s4s5;s6;s3s4;s1s9;s5s10;s6;s6;s4;s8;s8;s8;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.515965 0.000000 3.238515 5.051768 0.000000 4.206979 2.725246 2.342020 0.000000 4.232182 2.755280 4.171698 2.380804 0.000000 7.160483 1.902271 6.466350 4.159389 2.933543 0.000000 4.701337 1.816318 3.623858 1.383276 1.332161 2.849134 0.000000 8.681124 2.798946 7.767637 5.426563 4.462910 1.534804 4.224467 0.000000 2.920599 4.118635 1.258932 1.443871 2.917329 5.344627 2.502005 6.718942 0.000000 1.937045 4.578930 2.462068 2.400774 2.446775 5.315623 2.764758 6.814615 1.467599 0.000000 2.909706 4.031544 3.682044 2.711186 1.390332 4.308513 2.323639 5.842124 2.487722 1.387050 0.000000 6.889717 2.457356 6.492547 4.284877 2.758320 1.100231 2.957610 2.208484 5.328211 5.129134 4.035178 0.000000 6.888099 2.456893 6.486755 4.280384 2.760649 1.100263 2.956066 2.208466 5.323794 5.127200 4.036048 1.787802 0.000000 5.003457 2.815792 2.502607 1.027616 3.305802 4.546590 2.106302 5.614702 2.090170 3.325485 3.738802 4.795582 4.789606 0.000000 9.086476 3.001190 7.959150 5.644086 4.948606 2.198355 4.556076 1.104191 6.981203 7.200169 6.319886 3.127869 2.565277 5.713400 0.000000 9.088030 3.002687 7.964804 5.648422 4.947520 2.198410 4.557765 1.104187 6.985350 7.201976 6.319498 2.564741 3.127916 5.719604 1.792391 0.000000 9.218377 3.789096 8.617831 6.295229 4.995901 2.162040 5.008727 1.105105 7.506441 7.426108 6.319850 2.550030 2.549291 6.585274 1.785812 1.785806 0.000000 3.039097 4.863819 4.608281 3.803985 2.108625 4.771884 3.290284 6.289317 3.485852 2.162328 1.093871 4.377891 4.380924 4.831520 6.835072 6.833029 6.596764 0.000000 C6H7BrN2OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.04599999999994 AuxInfo=1/0/N:8,6,11,10,9,7,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,8.2,10.1/rA:18BrSO1NN2CC3CC3C3C3HHHHHHH/rB:;;;;s2;s2s4s5;s6;s3s4;s1s9;s5s10;s6;s6;s4;s8;s8;s8;s11;/rC:;;;;;;;;;;;;;;;;;; 2.0720482 0.2623399 0.2335534 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= 3486 NPrTT= 17072 LenC2= 3258 LenP2D= 11008. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 133 RedAO= T EigKep= 2.38D-03 NBF= 133 NBsUse= 133 1.00D-06 EigRej= -1.00D+00 NBFU= 133 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= 130 130 130 130 130 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -828.140364384729 -827.479657524413 0.660706860316 -828.042944121165 -0.563286596752 -828.356366795197 -0.313422674032 -828.340487626077 0.015879169120 -828.383969131285 -0.043481505208 -828.391879059130 -0.007909927845 -828.392167993367 -0.000288934238 -828.392236273854 -0.000068280486 -828.392239469914 -0.000003196061 -828.392239791308 -0.000000321394 -828.392239837052 -0.000000045744 -828.392239841125 -0.000000004073 -828.392239841517 -0.000000000392 -828.392239841533 -0.000000000016 -828.392239841538 -0.000000000005 -828.392239842 16 8.165370027879e+02 -3.209900678064e+03 9.319899948156e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=40983866. IVT= 73465 IEndB= 73465 NGot= 402653184 MDV= 362872304 LenX= 362872304 LenY= 362854174 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= 8911 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 402652867 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=40916035. 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= 8911 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 55 vectors produced by pass 0 Test12= 6.87D-15 1.75D-09 XBig12= 4.97D+02 1.71D+01. AX will form 55 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.87D-15 1.75D-09 XBig12= 1.60D+02 3.75D+00. 54 vectors produced by pass 2 Test12= 6.87D-15 1.75D-09 XBig12= 1.28D+00 2.37D-01. 54 vectors produced by pass 3 Test12= 6.87D-15 1.75D-09 XBig12= 1.11D-03 5.05D-03. 44 vectors produced by pass 4 Test12= 6.87D-15 1.75D-09 XBig12= 2.65D-07 8.17D-05. 10 vectors produced by pass 5 Test12= 6.87D-15 1.75D-09 XBig12= 5.14D-11 1.07D-06. 2 vectors produced by pass 6 Test12= 6.87D-15 1.75D-09 XBig12= 3.95D-15 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 273 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.520 6.075 108.386 0.045 0.007 50.812 375.459 28.096 240.398 0.243 0.067 76.277 (Enter /mnt/data/applications/G09/g09/l716.exe) PT486.600S 2018-02-26T13:06:36.000+01:00 -88.12449 -18.75752 -14.08361 -14.02907 -10.03500 -10.03496 -9.97715 -9.97444 -9.95177 -9.91514 -7.72602 -5.74944 -5.74366 -5.73566 -0.98072 -0.93448 -0.85424 -0.78888 -0.76192 -0.71603 -0.67240 -0.63201 -0.60763 -0.56042 -0.52530 -0.50246 -0.45639 -0.43651 -0.42667 -0.42502 -0.38333 -0.37504 -0.36642 -0.35739 -0.35375 -0.33583 -0.32601 -0.31413 -0.27034 -0.26531 -0.24813 -0.24566 -0.23192 -0.21380 -0.09841 -0.05918 -0.05487 -0.03608 -0.00083 0.04281 0.04749 0.05696 0.05955 0.06316 0.09013 0.09802 0.12666 0.13465 0.14766 0.15101 0.16860 0.17239 0.17680 0.19545 0.22024 0.23565 0.23729 0.25000 0.25328 0.26547 0.26702 0.27896 0.29577 0.30987 0.31764 0.33591 0.34604 0.37020 0.38514 0.39219 0.40515 0.40940 0.43483 0.45237 0.45928 0.47163 0.49132 0.50752 0.51758 0.53461 0.57403 0.58140 0.61766 0.63063 0.64027 0.70138 0.71339 0.76766 0.77769 0.78710 0.81792 0.82770 0.85841 0.87678 0.90206 0.93196 0.96950 1.00610 1.04371 1.05104 1.06441 1.08075 1.11594 1.21510 1.25198 1.32083 1.43485 1.69698 5.09358 5.11103 5.22048 7.32871 7.62280 22.30984 22.38620 22.50057 22.50947 22.60563 22.63138 31.42264 31.50194 41.55065 191.64238 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br S O N N C C C C C C H H H H H H H 0.068166 0.236635 -0.223142 -0.351029 0.018475 -0.559651 -0.177628 -0.660061 0.242739 -0.256089 -0.223853 0.286822 0.286569 0.350400 0.232727 0.232767 0.233169 0.262984 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Br S O N N C C C C C C 0.068166 0.236635 -0.223142 -0.000629 0.018475 0.013741 -0.177628 0.038602 0.242739 -0.256089 0.039131 0.00000 -2.03832667e+00 -8.61739970e-01 2.01278148e-03 2.11519775e+02 6.07468490e+00 1.08386387e+02 4.51231112e-02 7.14961320e-03 5.08115608e+01 -4.3377 0.0008 0.0008 0.0017 4.5834 7.4505 36.5578 53.3155 74.3342 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.3801 53.2699 74.3255 92.9155 153.9413 177.9845 222.9043 237.7273 263.2381 288.8651 317.2467 387.4849 475.7522 529.0225 536.1010 623.9945 636.2488 682.5579 712.9658 764.6963 777.4799 898.6659 916.8659 967.4803 992.2393 1050.4571 1068.3041 1118.1807 1123.6221 1233.5270 1246.0685 1281.6661 1329.1983 1400.8499 1411.4487 1448.8760 1472.2600 1482.5790 1490.1330 1514.9684 1647.8766 2990.8401 3055.3850 3087.0399 3089.5855 3136.7188 3164.4597 3480.2128 2.8724 2.6816 9.5983 4.5519 6.8589 10.5155 7.7445 1.0936 9.0070 11.5598 4.7543 2.9449 10.5620 7.6851 10.2195 4.8679 8.2178 8.0670 2.0587 2.3980 1.1269 6.9689 1.4172 10.2138 1.8628 1.2187 2.1919 6.6055 2.9974 1.2220 3.5380 1.2494 1.5941 1.2031 2.5784 1.0843 1.0387 1.0642 4.1651 5.6986 7.6299 1.0356 1.0597 1.0972 1.1015 1.1086 1.0933 1.0778 0.0022 0.0045 0.0312 0.0232 0.0958 0.1963 0.2267 0.0364 0.3677 0.5683 0.2819 0.2605 1.4085 1.2672 1.7305 1.1167 1.9600 2.2143 0.6166 0.8262 0.4013 3.3160 0.7019 5.6328 1.0805 0.7924 1.4739 4.8661 2.2296 1.0955 3.2367 1.2092 1.6594 1.3911 3.0264 1.3411 1.3266 1.3782 5.4492 7.7060 12.2073 5.4578 5.8286 6.1605 6.1951 6.4266 6.4505 7.6910 0.0000 1.2536 0.1332 0.6370 10.4288 0.9305 0.0360 0.1169 1.1162 0.0181 2.3065 15.2942 20.0595 6.5848 24.2024 10.5743 5.5576 0.2239 10.9615 78.4075 25.0839 4.3210 9.9530 84.3554 37.2743 0.1835 2.8350 22.7522 133.5091 0.6266 72.8493 26.7973 7.6540 19.6990 5.4210 18.7917 16.8422 18.1924 379.8592 93.6364 464.5884 27.1635 2.8979 19.2688 15.1752 16.3506 11.7361 40.2838 35 16 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 -0.04 0.00 0.00 0.08 0.00 0.00 -0.07 0.00 0.00 0.03 0.00 0.00 0.13 0.00 0.00 0.09 0.00 0.00 0.09 0.00 0.00 -0.30 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.10 0.22 -0.09 0.23 -0.22 0.10 0.23 0.00 0.00 0.00 -0.22 0.11 -0.46 0.22 -0.12 -0.46 0.00 0.00 -0.28 0.00 0.00 0.14 0.00 0.00 0.01 0.00 0.00 0.12 0.00 0.00 -0.14 0.00 0.00 -0.02 0.00 0.00 0.09 0.00 0.00 -0.26 0.00 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.07 -0.12 0.24 -0.46 0.12 -0.25 -0.45 0.00 0.00 -0.08 0.12 -0.26 0.19 -0.12 0.26 0.19 0.00 0.00 -0.25 0.00 0.00 0.10 0.00 0.00 0.13 0.00 0.00 0.28 0.00 0.00 -0.16 0.00 0.00 -0.12 0.00 0.00 -0.34 0.00 0.00 0.16 0.00 0.00 -0.13 0.00 -0.01 -0.09 0.00 0.00 -0.16 0.00 0.00 -0.19 0.00 0.00 -0.38 0.15 0.01 0.21 -0.14 -0.01 0.21 0.00 0.00 -0.03 -0.15 0.01 -0.16 0.15 -0.03 -0.16 0.00 -0.01 -0.13 0.00 0.00 -0.50 0.06 0.08 0.00 0.03 -0.07 0.00 -0.05 -0.05 0.00 -0.02 -0.12 0.00 0.03 -0.13 0.00 -0.19 0.04 0.00 0.01 -0.14 0.00 -0.17 0.30 0.00 -0.02 -0.07 0.00 0.02 -0.06 0.00 0.05 -0.09 0.00 -0.28 -0.02 -0.01 -0.28 -0.02 0.00 -0.05 -0.13 0.00 -0.07 0.37 0.00 -0.07 0.37 0.00 -0.35 0.39 0.00 0.08 -0.08 0.00 0.00 0.00 -0.02 0.00 0.00 0.10 0.00 0.00 0.33 0.00 0.00 -0.50 0.00 0.00 0.14 0.00 0.00 0.01 0.00 0.00 -0.15 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.08 0.01 0.04 -0.01 -0.01 -0.04 -0.01 0.00 0.00 -0.73 -0.02 -0.04 0.01 0.02 0.05 0.01 0.00 0.00 -0.07 0.00 0.00 0.16 -0.06 0.17 0.00 0.04 0.15 0.00 0.20 -0.39 0.00 0.07 -0.09 0.00 -0.13 -0.06 0.00 0.13 0.11 0.00 -0.01 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