Gaussian 09 GINC-KIMIK2020 CBGUSER 000240566 EM64L-G09RevD.01 25-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 267.48769999999996 0 1 AuxInfo=1/0/N:9,11,12,10,8,1,2,7,6,4,5,3/E:(10,11)/CRV:2.3,3.3,4.3,5.3,8.2,9.2,10.1,11.1/rA:16BrClSO1O1N2N2C3CC3C3C3HHHH/rB:;;s3;s3;;;s3s6s7;s3;s2s6;s7;s1s10s11;s9;s9;s9;s11;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32149.inp" -scrdir="/scratch/" chk=000240566.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 000240566 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 79 35 32 16 16 14 14 12 12 12 12 12 1 1 1 1 78.9183361 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 0 0 0 0 0 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 (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 1 2 3 3 3 3 6 6 7 7 9 9 9 10 11 11 12 10 4 5 8 9 8 10 8 11 13 14 15 12 12 16 1.8796 1.7076 1.4389 1.439 1.8157 1.7388 1.3547 1.3631 1.3538 1.3576 1.1019 1.101 1.1028 1.4097 1.412 1.1022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 8 8 8 3 3 6 3 3 3 13 13 14 2 2 6 7 7 12 1 1 10 3 3 3 3 3 3 6 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 5 8 9 8 9 9 10 11 6 7 7 13 14 15 14 15 15 6 12 12 12 16 16 10 11 11 121.5286 106.103 108.8732 105.9334 109.0484 103.8953 116.9429 116.9309 117.447 116.6671 125.8856 113.5947 112.6824 113.9127 105.5777 104.8898 105.3637 116.2366 122.278 121.4854 121.7203 116.5949 121.6847 123.5917 119.3735 117.0348 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 9 9 4 4 4 5 5 5 8 8 8 10 10 8 8 11 11 8 8 2 2 6 6 7 7 16 16 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 10 10 8 8 11 11 12 12 12 12 12 12 12 12 6 7 6 7 6 7 13 14 15 13 14 15 13 14 15 3 7 2 12 3 6 12 16 1 11 1 11 1 10 1 10 116.5567 -63.6314 -113.019 66.793 1.8323 -178.3557 -45.112 74.8986 -165.1386 -179.7547 -59.7441 60.2188 67.6268 -172.3626 -52.3998 179.8623 0.0697 179.9876 -0.016 -179.8622 -0.0682 0.0129 179.9958 -0.013 179.9646 179.9908 -0.0316 -179.9881 0.0332 0.0299 -179.9487 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 83 100 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 16 16 16 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= 3828 NPrTT= 18583 LenC2= 3537 LenP2D= 11735. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 145 RedAO= T EigKep= 2.21D-03 NBF= 145 NBsUse= 145 1.00D-06 EigRej= -1.00D+00 NBFU= 145 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00269 0.01804 0.01949 0.02000 0.02059 0.02172 0.02326 0.02739 0.06691 0.07094 0.08906 0.09231 0.09721 0.11732 0.15083 0.15955 0.16197 0.16671 0.17679 0.19382 0.23918 0.24866 0.25001 0.25027 0.25179 0.25229 0.25926 0.28937 0.33416 0.33472 0.33583 0.34110 0.36595 0.42837 0.43709 0.49375 0.52055 0.52357 0.53513 0.56422 1.00902 RFO step: Lambda=-6.73351747D-07. 1 2 3 0.00197823 0.00000408 0.00000000 0.00000397 0.00000038 0.00000038 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 3.64509 3.39835 3.07790 3.07993 3.69896 3.61796 2.54701 2.55156 2.53948 2.57920 2.07382 2.07736 2.07302 2.68477 2.68341 2.06689 2.11499 1.87823 1.89411 1.86942 1.89315 1.78602 2.03603 2.01181 2.03607 2.01152 2.23549 1.87114 1.80767 1.87336 1.96513 1.96654 1.96760 2.04605 2.12228 2.11486 2.12874 2.04479 2.10965 2.15664 2.08711 2.03943 2.08571 -1.06968 -1.89773 1.23007 0.09178 -3.06360 -0.90656 1.17462 -3.02356 3.04767 -1.15433 0.93068 1.07568 -3.12632 -1.04131 3.12805 0.00230 3.14007 -0.00261 -3.12666 -0.00073 -0.00050 3.13955 0.00030 -3.14117 -3.14016 0.00156 -3.14140 0.00007 0.00180 -3.13991 -0.00010 -0.00027 -0.00001 0.00002 0.00029 0.00014 0.00005 0.00008 -0.00017 0.00003 0.00002 -0.00001 0.00002 0.00004 0.00004 0.00000 0.00004 -0.00002 0.00002 0.00000 0.00002 -0.00008 -0.00003 0.00001 -0.00012 0.00009 0.00003 -0.00007 0.00001 -0.00007 0.00004 0.00003 0.00004 -0.00001 -0.00001 0.00002 0.00004 -0.00006 0.00002 0.00005 0.00002 -0.00007 -0.00002 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00004 0.00006 -0.00007 -0.00004 -0.00002 -0.00004 -0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00003 0.00001 0.00002 -0.00003 -0.00002 0.00003 0.00003 -0.00002 -0.00002 -0.00107 -0.00006 -0.00027 -0.00018 0.00246 0.00064 -0.00023 -0.00004 -0.00018 0.00007 0.00003 -0.00008 0.00004 -0.00009 0.00028 0.00004 0.00051 -0.00020 0.00032 -0.00020 0.00034 -0.00108 -0.00006 -0.00018 -0.00032 0.00017 0.00013 -0.00047 0.00069 -0.00077 0.00023 0.00000 0.00027 -0.00011 -0.00019 0.00030 0.00027 -0.00056 0.00028 0.00040 0.00007 -0.00046 0.00012 -0.00131 0.00048 -0.00094 0.00032 -0.00111 -0.00201 -0.00163 -0.00133 -0.00319 -0.00281 -0.00251 -0.00261 -0.00223 -0.00193 -0.00091 0.00072 -0.00043 -0.00036 0.00112 -0.00050 -0.00008 0.00057 -0.00012 -0.00006 -0.00019 -0.00012 0.00042 0.00036 -0.00026 -0.00032 0.00031 -0.00045 0.00011 0.00014 0.00042 0.00032 0.00016 0.00018 -0.00016 0.00008 0.00001 0.00003 0.00001 0.00019 -0.00012 -0.00003 0.00008 0.00001 -0.00011 -0.00004 -0.00004 0.00010 -0.00006 0.00016 -0.00021 0.00025 -0.00003 -0.00010 -0.00018 -0.00017 0.00024 -0.00012 0.00027 0.00001 0.00003 -0.00004 -0.00009 0.00018 -0.00009 -0.00004 -0.00002 0.00006 0.00012 0.00094 0.00021 0.00102 0.00019 0.00101 -0.00231 -0.00217 -0.00203 -0.00231 -0.00217 -0.00203 -0.00229 -0.00216 -0.00201 0.00038 -0.00056 -0.00066 0.00076 -0.00065 0.00027 -0.00020 0.00031 0.00080 0.00076 -0.00067 -0.00071 0.00038 0.00042 -0.00014 -0.00010 -0.00076 -0.00051 -0.00016 -0.00003 0.00288 0.00096 -0.00007 0.00014 -0.00034 0.00015 0.00003 -0.00006 0.00005 0.00010 0.00015 0.00001 0.00059 -0.00019 0.00021 -0.00024 0.00031 -0.00098 -0.00012 -0.00001 -0.00053 0.00042 0.00009 -0.00057 0.00051 -0.00094 0.00047 -0.00012 0.00054 -0.00010 -0.00016 0.00025 0.00019 -0.00038 0.00020 0.00036 0.00005 -0.00040 0.00024 -0.00037 0.00069 0.00008 0.00051 -0.00010 -0.00433 -0.00380 -0.00336 -0.00551 -0.00498 -0.00454 -0.00491 -0.00438 -0.00394 -0.00053 0.00017 -0.00108 0.00039 0.00047 -0.00022 -0.00028 0.00088 0.00068 0.00070 -0.00086 -0.00083 0.00080 0.00078 -0.00040 -0.00042 3.64432 3.39784 3.07774 3.07990 3.70184 3.61893 2.54694 2.55170 2.53914 2.57935 2.07385 2.07731 2.07306 2.68487 2.68356 2.06690 2.11558 1.87804 1.89432 1.86918 1.89345 1.78504 2.03592 2.01180 2.03555 2.01195 2.23558 1.87057 1.80818 1.87243 1.96559 1.96643 1.96814 2.04595 2.12212 2.11511 2.12893 2.04441 2.10984 2.15700 2.08716 2.03902 2.08595 -1.07005 -1.89704 1.23015 0.09229 -3.06370 -0.91089 1.17082 -3.02691 3.04217 -1.15931 0.92614 1.07078 -3.13070 -1.04525 3.12752 0.00247 3.13899 -0.00222 -3.12619 -0.00095 -0.00078 3.14042 0.00098 -3.14046 -3.14101 0.00072 -3.14060 0.00085 0.00140 -3.14033 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000294 0.000066 0.009778 0.001978 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.295781e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 3 3 3 6 6 7 7 9 9 9 10 11 11 12 10 4 5 8 9 8 10 8 11 13 14 15 12 12 16 1.9289 1.7983 1.6288 1.6298 1.9574 1.9145 1.3478 1.3502 1.3438 1.3649 1.0974 1.0993 1.097 1.4207 1.42 1.0938 -DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 8 8 8 3 3 6 3 3 3 13 13 14 2 2 6 7 7 12 1 1 10 3 3 3 3 3 3 6 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 5 8 9 8 9 9 10 11 6 7 7 13 14 15 14 15 15 6 12 12 12 16 16 10 11 11 121.1801 107.6147 108.5243 107.1096 108.4694 102.3313 116.6562 115.2684 116.6584 115.2519 128.0841 107.2083 103.5718 107.3357 112.5935 112.6747 112.7352 117.2299 121.5976 121.1724 121.9681 117.158 120.8738 123.5666 119.5828 116.8506 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 4 4 5 5 9 9 4 4 4 5 5 5 8 8 8 10 10 8 8 11 11 8 8 2 2 6 6 7 7 16 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 10 10 8 8 11 11 12 12 12 12 12 12 12 6 7 6 7 6 7 13 14 15 13 14 15 13 14 15 3 7 2 12 3 6 12 16 1 11 1 11 1 10 1 119.5022 -61.288 -108.7321 70.4778 5.2586 -175.5315 -51.942 67.3009 -173.237 174.6188 -66.1383 53.3238 61.6321 -179.125 -59.6629 179.2239 0.1319 179.9128 -0.1495 -179.1447 -0.0418 -0.0285 179.8827 0.0173 -179.9757 -179.9176 0.0893 -179.9891 0.0042 0.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 267.48769999999996 AuxInfo=1/0/N:9,11,12,10,8,1,2,7,6,4,5,3/E:(10,11)/CRV:2.3,3.3,4.3,5.3,8.2,9.2,10.1,11.1/rA:16BrClSO1O1N2N2C3CC3C3C3HHHH/rB:;;s3;s3;;;s3s6s7;s3;s2s6;s7;s1s10s11;s9;s9;s9;s11;/rC:;;;;;;;;;;;;;;;; 0.000000 3.363761 0.000000 6.407285 5.317043 0.000000 6.937834 6.111702 1.438885 0.000000 6.931619 6.073304 1.438959 2.511259 0.000000 4.175875 2.613813 2.720187 3.592153 3.563534 0.000000 4.133838 4.474436 2.708456 3.139227 3.162527 2.412048 0.000000 4.591946 3.868720 1.815676 2.610810 2.608017 1.354709 1.353776 0.000000 7.055428 5.094207 1.738849 2.590879 2.593728 2.899028 4.057779 2.799403 0.000000 2.907264 1.707649 3.985010 4.739704 4.715516 1.363067 2.768388 2.316581 4.250219 0.000000 2.851428 4.009983 3.971556 4.401749 4.415588 2.765030 1.357570 2.310949 5.104729 2.406345 0.000000 1.879645 2.733907 4.528785 5.117384 5.111061 2.419131 2.419218 2.713136 5.232419 1.409663 1.412041 0.000000 7.016014 4.857796 2.402383 2.816136 3.554759 2.944385 4.371768 3.100689 1.101851 4.197422 5.290681 5.266468 0.000000 8.144341 6.128524 2.390023 3.012612 2.902147 3.992543 4.980602 3.800604 1.100968 5.342848 6.109903 6.312477 1.754353 0.000000 6.810654 4.576463 2.407165 3.543033 2.925056 2.706608 4.280765 2.971356 1.102828 3.957346 5.156632 5.072039 1.747798 1.752639 0.000000 2.995870 4.928320 4.804906 5.085920 5.110790 3.866338 2.097014 3.298344 6.092111 3.425972 1.102166 2.200798 6.305596 7.055906 6.193659 0.000000 1.2163547 0.2602241 0.2242530 -14.06398 -10.05674 -10.02480 -10.02254 -10.00993 -9.93702 -9.24010 -7.93543 -7.06573 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.21643 0.80323 0.91805 1.38678 1.35759 0.14004 0.49408 0.51649 0.00678 0.01755 0.01537 0.74385 1.22399 0.97507 1.00875 1.10252 0.90640 1.79902 1.78844 1.80074 0.22659 0.22768 0.22719 0.88717 0.75053 0.90078 0.80084 0.60925 0.90656 0.74090 1.22758 0.97461 1.00671 1.15196 0.41042 1.79921 1.80047 1.80118 0.20865 0.20791 0.20716 0.73983 0.76013 0.76469 0.46838 0.38821 0.19237 1.13254 0.85906 0.95705 1.02670 1.19509 1.15715 1.05949 0.44479 0.39785 0.33432 1.13254 0.85906 0.95694 1.02724 1.19135 1.23789 0.98230 0.44085 0.46288 0.27238 1.15974 0.83028 0.88690 0.73261 0.95266 1.11399 0.86746 -0.08260 0.18330 0.28188 1.15976 0.83029 0.89437 0.73103 1.00555 1.08249 0.83815 -0.02686 0.12205 0.25549 1.17435 0.81408 0.78053 0.48309 0.91804 0.86268 0.80529 0.01201 0.22414 0.21611 1.17406 0.81423 0.73053 0.76645 0.97459 0.85555 0.97436 0.23744 0.09127 0.21458 1.17435 0.81403 0.76375 0.54473 0.88292 0.87484 0.82345 0.03782 0.05977 0.20754 1.17446 0.81405 0.77782 0.47364 0.86666 0.96085 0.74398 0.07432 0.15619 0.17321 1.17442 0.81403 0.74791 0.59813 0.82345 0.92537 0.83167 -0.06518 -0.03608 0.25971 0.49630 0.22191 0.49649 0.20426 0.49539 0.21771 0.50524 0.21338 -4.4681 -2.9979 -0.6605 5.4210 -94.4725 -90.6234 -98.1860 -16.5286 -3.4587 2.8205 -0.0452 3.8039 -3.7587 -16.5286 -3.4587 2.8205 47.0127 17.1867 33.0894 23.1233 -25.3171 4.8835 13.5240 -0.3603 14.5583 5.8599 -3386.9008 -844.9022 -265.9680 -165.9840 -7.1239 -56.2658 -62.9215 23.8952 -68.6436 -698.1121 -693.7619 -191.8324 6.9265 8.6817 -24.8575 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.48769999999996 AuxInfo=1/0/N:9,11,12,10,8,1,2,7,6,4,5,3/E:(10,11)/CRV:2.3,3.3,4.3,5.3,8.2,9.2,10.1,11.1/rA:16BrClSO1O1N2N2C3CC3C3C3HHHH/rB:;;s3;s3;;;s3s6s7;s3;s2s6;s7;s1s10s11;s9;s9;s9;s11;/rC:;;;;;;;;;;;;;;;; 0.000000 3.430285 0.000000 6.575426 5.502911 0.000000 7.238641 6.475138 1.628754 0.000000 7.205727 6.343699 1.629828 2.838644 0.000000 4.216968 2.697992 2.831154 3.877582 3.786022 0.000000 4.197295 4.583761 2.807416 3.349063 3.420450 2.420107 0.000000 4.618417 3.946654 1.957404 2.900657 2.892214 1.347819 1.343833 0.000000 7.255370 5.232728 1.914543 2.880927 2.880777 3.047815 4.260197 3.016219 0.000000 2.961330 1.798328 4.093526 5.015201 4.931737 1.350228 2.786466 2.296224 4.374972 0.000000 2.905418 4.105880 4.080798 4.624106 4.661009 2.763238 1.364856 2.287915 5.295628 2.420172 0.000000 1.928897 2.815977 4.647612 5.377210 5.347605 2.414008 2.435460 2.690319 5.396249 1.420719 1.419999 0.000000 7.055653 4.900377 2.472444 3.014502 3.782648 2.964150 4.397350 3.148275 1.097416 4.188318 5.303550 5.269221 0.000000 8.324005 6.312129 2.421091 3.080462 3.070011 4.129860 5.095911 3.949154 1.099292 5.465696 6.233911 6.444344 1.827493 0.000000 7.014714 4.764631 2.473961 3.782186 3.026162 2.866634 4.422800 3.130985 1.096993 4.102918 5.310769 5.231666 1.826441 1.828645 0.000000 3.025091 5.003981 4.909503 5.280115 5.350985 3.856640 2.102832 3.275921 6.287496 3.427486 1.093752 2.192410 6.315627 7.176056 6.341836 0.000000 1.1148072 0.2438217 0.2111192 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= 142 142 142 142 142 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 3828 NPrTT= 18583 LenC2= 3506 LenP2D= 11496. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 145 RedAO= T EigKep= 2.42D-03 NBF= 145 NBsUse= 145 1.00D-06 EigRej= -1.00D+00 NBFU= 145 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= 141 141 141 141 141 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -1322.90338492193 -1321.71732791673 1.186057005203 -1322.68283155409 -0.965503637366 -1323.24937710806 -0.566545553972 -1323.33000305577 -0.080625947701 -1323.36774197485 -0.037738919084 -1323.37136223447 -0.003620259624 -1323.37229845446 -0.000936219989 -1323.37247924764 -0.000180793178 -1323.37248900070 -0.000009753058 -1323.37249166373 -0.000002663026 -1323.37249229192 -0.000000628197 -1323.37249234541 -0.000000053483 -1323.37249235293 -0.000000007522 -1323.37249235385 -0.000000000927 -1323.37249235385 0.000000000008 -1323.37249235387 -0.000000000025 -1323.37249235 17 1.311953921907e+03 -4.882622040648e+03 1.366123781447e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=57665797. IVT= 83397 IEndB= 83397 NGot= 939524096 MDV= 883414295 LenX= 883414295 LenY= 883392829 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= 10585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.75788109e+00 -1.17945637e+00 -2.59850350e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 17 16 8 8 7 7 6 6 6 6 6 1 1 1 1 -0.020559704 0.002093032 0.000926694 -0.023170564 -0.034787927 -0.006919948 -0.091718129 -0.093881183 -0.022013884 0.063095102 0.118824179 -0.154141794 0.069167132 0.033964233 0.189772904 -0.004265988 0.002972940 0.000643466 0.007453129 0.003304601 0.000321215 -0.051860774 -0.001561270 0.000755431 0.007027771 -0.084409465 -0.020517543 0.029532407 0.020761136 0.003768407 0.006003697 0.006668075 0.001397033 0.009878089 0.003170563 0.000448868 -0.002762023 0.008505417 -0.000269315 0.003525071 0.011954517 0.003235692 -0.002131447 0.007663290 0.003724825 0.000786228 -0.005242137 -0.001132052 0.189772904 0.049156771 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1323.45585436313 -1323.45589762470 -0.000043261567 -1323.45589181047 0.000005814227 -1323.45589833396 -0.000006523489 -1323.45589840301 -0.000000069052 -1323.45589847487 -0.000000071854 -1323.45589849070 -0.000000015833 -1323.45589849085 -0.000000000151 -1323.45589849096 -0.000000000109 -1323.45589849097 -0.000000000012 -1323.45589849 10 1.310351987114e+03 -4.805526456251e+03 1.328936229602e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=57665797. IVT= 83397 IEndB= 83397 NGot= 939524096 MDV= 883414295 LenX= 883414295 LenY= 883392829 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= 10585 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.757224 -88.302545 -18.769503 -18.769304 -14.086728 -14.075426 -10.068297 -10.044008 -10.033224 -10.018403 -9.956474 -9.236027 -7.894676 -7.062198 -7.048464 -7.046857 -5.914252 -5.912850 -5.911832 -0.995931 -0.971188 -0.901889 -0.882281 -0.846909 -0.811713 -0.757219 -0.723991 -0.663171 -0.652962 -0.601594 -0.548759 -0.513712 -0.466552 -0.462838 -0.443664 -0.439220 -0.431088 -0.427570 -0.403238 -0.389569 -0.372758 -0.356760 -0.334793 -0.324486 -0.313590 -0.300843 -0.282462 -0.267181 -0.252139 -0.243470 -0.242249 -0.239959 -0.137925 -0.130562 -0.102231 -0.091229 -0.053081 -0.033716 -0.027608 -0.010419 0.028603 0.028938 0.033636 0.039770 0.081132 0.105818 0.125958 0.140411 0.144940 0.167695 0.172546 0.208194 0.210886 0.221794 0.232809 0.237370 0.255648 0.287928 0.288635 0.295801 0.318991 0.327856 0.351144 0.355360 0.359989 0.378613 0.421232 0.426201 0.429316 0.453379 0.470208 0.485788 0.502119 0.511054 0.524059 0.531860 0.582428 0.615904 0.623373 0.633993 0.648498 0.656782 0.662904 0.696150 0.698785 0.712308 0.751528 0.752638 0.764351 0.781424 0.827021 0.856299 0.900920 0.910557 0.934028 0.985620 1.043532 1.065491 1.103764 1.165626 1.180919 1.323541 1.354074 1.392720 1.463221 5.055121 5.066967 5.111121 5.827992 5.850545 5.864297 7.283161 7.654904 8.842207 22.267567 22.390901 22.469253 22.509476 22.584775 31.433610 31.462563 41.390503 41.421581 191.596707 217.711182 137.016764 121.098030 29.119507 29.119577 22.044433 22.045115 15.956368 15.954259 15.956365 15.954855 15.953880 21.398405 18.405764 20.478635 20.497433 20.499031 17.468680 17.473896 17.475411 1.927442 2.522441 2.146615 2.856674 1.773246 1.972464 1.667966 1.854548 1.746862 1.932715 2.381964 1.602175 1.747385 1.537712 1.212246 1.651382 1.619312 1.425605 2.063359 1.355262 2.007710 1.717404 1.191260 1.947611 1.942671 1.945927 1.326961 1.241810 1.910533 2.245207 2.269055 2.176437 2.339626 1.838382 1.793878 1.722314 3.258651 2.854806 2.792683 2.596410 2.250694 0.372166 1.058029 0.396943 1.961432 1.206150 1.510733 1.686193 1.207533 1.231229 1.615669 1.256791 1.648706 1.221226 1.324202 1.736031 1.334816 1.337423 1.502593 1.631010 1.596694 1.589589 2.547643 1.725512 2.724558 2.154182 1.587704 1.789711 1.004649 1.875594 3.291505 2.588391 2.403330 2.264919 3.271035 2.680290 2.532210 2.229485 2.462590 2.297758 2.422989 2.110674 2.952183 2.635732 2.806664 2.762119 2.545614 2.670967 2.499938 2.577493 2.477042 2.833942 2.894434 2.881803 2.964610 2.884743 2.723858 2.676256 2.707589 3.747693 2.856714 2.942906 4.830391 3.890515 4.135882 4.858702 13.883717 13.864577 13.811151 16.514169 16.509215 16.564997 24.847198 9.286193 33.930032 57.403939 57.403341 57.400153 57.395238 57.382085 80.071673 80.068874 105.859864 105.856884 495.366366 561.980753 1.310351987114D+03 PT1023.600S 2018-01-25T03:29:33.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br Cl S O O N N C C C C C H H H H 0.127615 0.114637 1.149622 -0.564029 -0.563429 0.073776 0.107673 -0.290319 -0.833052 -0.183196 -0.215184 -0.073426 0.281789 0.299254 0.286894 0.281376 0.00000 -14.07543 -10.06830 -10.04401 -10.03322 -10.01840 -9.95647 -9.23603 -7.89468 -7.06220 -7.04846 -7.04686 -5.91425 -5.91285 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.21821 0.79671 0.90080 1.38711 1.35978 0.14630 0.50310 0.52389 0.00592 0.01692 0.01555 0.74387 1.22396 0.97537 1.00910 1.10322 0.91124 1.79823 1.78746 1.80106 0.22706 0.22822 0.22747 0.87219 0.73199 0.90115 0.82055 0.64077 0.92819 0.74104 1.22736 0.97785 1.00537 1.13472 0.61653 1.79655 1.79778 1.79691 0.20993 0.20917 0.20788 0.68625 0.70882 0.71116 0.50151 0.45705 0.27301 1.13290 0.85890 0.98059 1.02360 1.17111 1.10502 0.97447 0.47633 0.43512 0.37214 1.13290 0.85890 0.98028 1.02409 1.17236 1.23736 0.84051 0.47858 0.51010 0.29741 1.15970 0.83033 0.88558 0.72249 0.95995 1.11268 0.87458 -0.09599 0.16075 0.28090 1.15980 0.83025 0.89873 0.73665 0.99825 1.08114 0.83827 -0.01842 0.10794 0.25759 1.17443 0.81416 0.77229 0.52288 0.87266 0.86216 0.79449 0.02175 0.21521 0.21136 1.17432 0.81421 0.73842 0.78460 0.96898 0.75491 0.95947 0.21849 0.10636 0.20669 1.17445 0.81405 0.75866 0.58759 0.87093 0.85081 0.80824 0.03416 0.06109 0.20548 1.17448 0.81405 0.77996 0.47279 0.86160 0.96529 0.74002 0.05910 0.16498 0.17722 1.17449 0.81404 0.74861 0.60777 0.80931 0.91534 0.82177 -0.02926 -0.06147 0.25710 0.50091 0.22280 0.50044 0.21529 0.50051 0.21890 0.50775 0.20478 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br Cl S O O N N C C C C C H H H H 0.125698 0.068909 0.941111 -0.530180 -0.532482 0.109012 0.109812 -0.261390 -0.726459 -0.165464 -0.209489 -0.057711 0.276299 0.284277 0.280592 0.287467 0.00000 -1.96077136e+00 -1.10246696e+00 -3.39920479e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9838 -2.8022 -0.8640 5.7825 -97.5616 -91.2651 -98.7930 -17.7413 -4.0735 3.0178 -1.6884 4.6081 -2.9198 -17.7413 -4.0735 3.0178 35.1906 18.6443 28.2058 22.0913 -25.7755 2.4519 13.4180 -0.2748 13.9211 6.8175 -3645.6557 -906.0091 -291.2534 -193.0071 -19.1264 -66.4271 -59.7076 13.9780 -64.6311 -753.8500 -745.5775 -206.2780 11.1788 8.7168 -28.5007 0 -1323.4558985 6.782E-9 1.245E-4 -1.2552543,3.42604,-2.1707858,-13.1902387,-3.0285391,2.2436948 C01 [X(C5H4Br1Cl1N2O2S1)] -1.9607714 -1.102467 -0.3399205 @ 0.000106366 0.000012829 -0.000011307 0.000135155 0.000235126 0.000015664 0.000380126 0.000101645 0.000046194 -0.000048956 -0.000025514 -0.000020378 -0.000039878 -0.000026243 0.000039684 0.000110753 -0.000105039 -0.000027818 0.000074777 -0.000138811 -0.000036236 -0.000365583 0.000316376 -0.000017106 0.000128583 -0.000209484 -0.000072778 -0.000146379 -0.000212430 0.000033694 -0.000014454 -0.000046336 0.000093989 -0.000223127 0.000020694 -0.000037031 -0.000071004 0.000024819 0.000005546 -0.000015536 0.000005656 -0.000002502 -0.000055972 0.000022837 0.000022989 0.000045129 0.000023875 -0.000032604 267.48769999999996 AuxInfo=1/0/N:9,11,12,10,8,1,2,7,6,4,5,3/E:(10,11)/CRV:2.3,3.3,4.3,5.3,8.2,9.2,10.1,11.1/rA:16BrClSO1O1N2N2C3CC3C3C3HHHH/rB:;;s3;s3;;;s3s6s7;s3;s2s6;s7;s1s10s11;s9;s9;s9;s11;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000240566 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C5H4BrClN2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 267.48769999999996 0 1 AuxInfo=1/0/N:9,11,12,10,8,1,2,7,6,4,5,3/E:(10,11)/CRV:2.3,3.3,4.3,5.3,8.2,9.2,10.1,11.1/rA:16BrClSO1O1N2N2C3CC3C3C3HHHH/rB:;;s3;s3;;;s3s6s7;s3;s2s6;s7;s1s10s11;s9;s9;s9;s11;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17340.inp" -scrdir="/scratch/" chk=000240566-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 000240566 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 79 35 32 16 16 14 14 12 12 12 12 12 1 1 1 1 78.9183361 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 0 0 0 0 0 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 (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| 0.000417 0.000131 0.124746 0.041395 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.820695e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 842.7823509525 145 323 145 52 52 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.48769999999996 AuxInfo=1/0/N:9,11,12,10,8,1,2,7,6,4,5,3/E:(10,11)/CRV:2.3,3.3,4.3,5.3,8.2,9.2,10.1,11.1/rA:16BrClSO1O1N2N2C3CC3C3C3HHHH/rB:;;s3;s3;;;s3s6s7;s3;s2s6;s7;s1s10s11;s9;s9;s9;s11;/rC:;;;;;;;;;;;;;;;; 0.000000 3.430285 0.000000 6.575426 5.502911 0.000000 7.238641 6.475137 1.628753 0.000000 7.205727 6.343699 1.629828 2.838643 0.000000 4.216969 2.697992 2.831153 3.877581 3.786022 0.000000 4.197296 4.583761 2.807416 3.349062 3.420450 2.420107 0.000000 4.618417 3.946655 1.957404 2.900657 2.892214 1.347819 1.343832 0.000000 7.255370 5.232728 1.914543 2.880926 2.880778 3.047815 4.260197 3.016220 0.000000 2.961330 1.798329 4.093525 5.015200 4.931736 1.350228 2.786466 2.296223 4.374972 0.000000 2.905418 4.105880 4.080798 4.624105 4.661008 2.763238 1.364856 2.287914 5.295628 2.420172 0.000000 1.928897 2.815977 4.647612 5.377209 5.347604 2.414008 2.435460 2.690318 5.396249 1.420718 1.419999 0.000000 7.055653 4.900377 2.472444 3.014502 3.782649 2.964150 4.397351 3.148275 1.097416 4.188318 5.303550 5.269221 0.000000 8.324005 6.312128 2.421091 3.080462 3.070011 4.129859 5.095911 3.949154 1.099292 5.465696 6.233910 6.444343 1.827492 0.000000 7.014715 4.764632 2.473961 3.782186 3.026162 2.866634 4.422801 3.130986 1.096992 4.102918 5.310769 5.231665 1.826440 1.828644 0.000000 3.025091 5.003981 4.909503 5.280114 5.350985 3.856640 2.102831 3.275921 6.287497 3.427486 1.093752 2.192410 6.315627 7.176055 6.341837 0.000000 C5H4BrClN2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.48769999999996 AuxInfo=1/0/N:9,11,12,10,8,1,2,7,6,4,5,3/E:(10,11)/CRV:2.3,3.3,4.3,5.3,8.2,9.2,10.1,11.1/rA:16BrClSO1O1N2N2C3CC3C3C3HHHH/rB:;;s3;s3;;;s3s6s7;s3;s2s6;s7;s1s10s11;s9;s9;s9;s11;/rC:;;;;;;;;;;;;;;;; 1.1148072 0.2438217 0.2111191 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= 3828 NPrTT= 18583 LenC2= 3506 LenP2D= 11496. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 145 RedAO= T EigKep= 2.42D-03 NBF= 145 NBsUse= 145 1.00D-06 EigRej= -1.00D+00 NBFU= 145 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= 141 141 141 141 141 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -1322.93395589330 -1319.93885872289 2.995097170412 -1321.98154986872 -2.042691145828 -1323.31208904828 -1.330539179564 -1323.40983258750 -0.097743539220 -1323.42852367548 -0.018691087973 -1323.44529506983 -0.016771394359 -1323.44944056103 -0.004145491196 -1323.45491202661 -0.005471465581 -1323.45562311802 -0.000711091411 -1323.45583486012 -0.000211742093 -1323.45585444279 -0.000019582675 -1323.45585894856 -0.000004505768 -1323.45585991108 -0.000000962518 -1323.45585992726 -0.000000016189 -1323.45585993240 -0.000000005136 -1323.45585993269 -0.000000000287 -1323.45585993269 -0.000000000001 -1323.45585993 18 1.310352070533e+03 -4.805526741466e+03 1.328936460048e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=57666029. IVT= 83629 IEndB= 83629 NGot= 939524096 MDV= 883414063 LenX= 883414063 LenY= 883392597 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= 10585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523787 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=57587567. 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= 10585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 9.48D-15 1.96D-09 XBig12= 4.62D+02 8.33D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 9.48D-15 1.96D-09 XBig12= 2.29D+02 4.06D+00. 48 vectors produced by pass 2 Test12= 9.48D-15 1.96D-09 XBig12= 1.26D+00 2.76D-01. 48 vectors produced by pass 3 Test12= 9.48D-15 1.96D-09 XBig12= 3.60D-03 9.99D-03. 44 vectors produced by pass 4 Test12= 9.48D-15 1.96D-09 XBig12= 1.52D-06 1.74D-04. 14 vectors produced by pass 5 Test12= 9.48D-15 1.96D-09 XBig12= 1.93D-10 2.77D-06. 3 vectors produced by pass 6 Test12= 9.48D-15 1.96D-09 XBig12= 8.58D-14 4.41D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 253 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.646 3.027 122.123 0.249 0.307 70.713 370.102 34.048 269.322 -0.539 5.031 183.492 (Enter /mnt/data/applications/G09/g09/l716.exe) PT539S 2018-01-25T03:31:57.000+01:00 -100.75721 -88.30254 -18.76950 -18.76929 -14.08672 -14.07543 -10.06829 -10.04400 -10.03323 -10.01841 -9.95647 -9.23602 -7.89467 -7.06219 -7.04845 -7.04685 -5.91425 -5.91285 -5.91183 -0.99593 -0.97119 -0.90189 -0.88228 -0.84691 -0.81172 -0.75722 -0.72399 -0.66317 -0.65296 -0.60159 -0.54876 -0.51371 -0.46655 -0.46284 -0.44366 -0.43922 -0.43109 -0.42757 -0.40324 -0.38957 -0.37276 -0.35676 -0.33479 -0.32448 -0.31359 -0.30084 -0.28247 -0.26718 -0.25213 -0.24347 -0.24224 -0.23995 -0.13793 -0.13056 -0.10223 -0.09123 -0.05308 -0.03371 -0.02760 -0.01041 0.02856 0.02897 0.03369 0.03978 0.08113 0.10582 0.12598 0.14042 0.14494 0.16771 0.17255 0.20820 0.21092 0.22179 0.23283 0.23739 0.25566 0.28793 0.28863 0.29582 0.31896 0.32786 0.35114 0.35536 0.36000 0.37860 0.42120 0.42614 0.42929 0.45338 0.47021 0.48578 0.50212 0.51106 0.52406 0.53188 0.58241 0.61591 0.62338 0.63401 0.64850 0.65679 0.66291 0.69618 0.69881 0.71231 0.75153 0.75264 0.76439 0.78142 0.82701 0.85629 0.90094 0.91057 0.93402 0.98562 1.04353 1.06549 1.10377 1.16562 1.18091 1.32353 1.35411 1.39273 1.46323 5.05512 5.06697 5.11113 5.82797 5.85058 5.86430 7.28316 7.65490 8.84222 22.26757 22.39091 22.46926 22.50948 22.58477 31.43361 31.46256 41.39051 41.42159 191.59671 217.71119 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br Cl S O O N N C C C C C H H H H 0.125718 0.068902 0.941085 -0.530189 -0.532494 0.108959 0.109782 -0.261257 -0.726426 -0.165446 -0.209410 -0.057805 0.276287 0.284272 0.280582 0.287442 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br Cl S O O N N C C C C C 0.125718 0.068902 0.941085 -0.530189 -0.532494 0.108959 0.109782 -0.261257 0.114715 -0.165446 0.078031 -0.057805 0.00000 1.91615666e+00 1.21581255e+00 -1.61309047e-01 2.03646408e+02 3.02663916e+00 1.22122927e+02 2.48965385e-01 3.07140440e-01 7.07126124e+01 -11.6261 -8.1102 -5.1019 0.0009 0.0016 0.0021 3.4405 42.8186 98.0975 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 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 -10.1009 42.8046 98.0971 118.2947 142.3474 147.2235 163.3588 185.1338 204.0055 236.3772 293.4446 323.4698 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