Gaussian 09 GINC-KIMIK2074 CBGUSER 000290572 EM64L-G09RevD.01 12-Apr-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 202.59010319999993 0 1 AuxInfo=1/0/N:12,10,11,8,7,9,6,1,3,4,5,2/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:18ClSFO1O1C3C3C3C3C3C3CHHHHHH/rB:;s2;s2;s2;s2;;s6s7;s1s6;s7;s9s10;s7;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17381.inp" -scrdir="/scratch/" chk=000290572.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 000290572 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 32 19 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 31.9720718 18.9984033 15.9949146 15.9949146 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 3 0 1 0 0 0 0 0 0 0 0 0 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 2 2 6 6 7 7 7 8 9 10 10 11 12 12 12 9 3 4 5 6 8 9 8 10 12 13 11 11 14 15 16 17 18 1.7198 1.5787 1.4333 1.4261 1.7317 1.4041 1.3946 1.4005 1.4079 1.4918 1.0994 1.4022 1.3932 1.0919 1.0918 1.1 1.0987 1.1017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 8 8 8 10 6 6 7 1 1 6 7 7 11 9 9 10 7 7 7 16 16 17 2 2 2 2 2 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 4 5 6 5 6 6 8 9 9 10 12 12 7 13 13 6 11 11 11 14 14 10 15 15 16 17 18 17 18 18 103.4379 104.1852 101.5749 122.8663 109.9159 112.0308 116.7133 124.5486 118.7368 119.1501 120.284 120.5618 121.0192 119.5673 119.4122 121.6187 117.2001 121.1812 120.4304 119.8995 119.6701 119.4822 120.1169 120.4009 112.3361 112.6833 110.9171 106.6354 106.8857 107.0303 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 5 5 2 2 9 9 2 2 8 8 10 10 12 12 8 8 12 12 8 8 8 10 10 10 1 1 6 6 7 7 14 14 2 2 2 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 6 6 6 6 6 6 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 8 9 8 9 8 9 7 13 7 13 1 11 1 11 6 13 6 13 11 14 11 14 16 17 18 16 17 18 10 15 10 15 9 15 9 15 -98.6112 81.7977 10.4459 -169.1452 150.7347 -28.8565 -179.6907 -0.1013 -0.0747 179.5147 -0.3778 179.5719 -179.9613 -0.0115 0.102 -179.4881 179.3658 -0.2242 -0.0433 179.8914 -179.305 0.6297 35.5488 156.0248 -84.0033 -145.1979 -24.7218 95.25 -179.9793 0.0361 0.0688 -179.9158 -0.0407 179.9438 -179.9755 0.009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 94 108 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= 4278 NPrTT= 21178 LenC2= 3909 LenP2D= 13030. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 5.93D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00553 0.00906 0.01577 0.01803 0.02032 0.02055 0.02077 0.02094 0.02113 0.02136 0.02666 0.07177 0.07303 0.09673 0.13876 0.15518 0.15994 0.15999 0.16003 0.16005 0.16232 0.18790 0.21947 0.22705 0.24371 0.24980 0.24992 0.25033 0.25114 0.26350 0.27344 0.29342 0.33062 0.33469 0.33671 0.33727 0.33856 0.34456 0.34649 0.34699 0.41629 0.42027 0.45257 0.45949 0.46926 0.51957 0.81088 1.05807 RFO step: Lambda=-1.04867336D-06. 1 2 3 0.00131903 0.00000159 0.00000000 0.00000162 0.00000064 0.00000064 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 A30 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 3.40331 3.50112 3.04010 3.02739 3.56817 2.65639 2.65900 2.67709 2.68135 2.86509 2.07062 2.66603 2.66708 2.07033 2.06727 2.08517 2.08472 2.09160 1.85925 1.85878 1.69915 2.10991 1.88969 1.99552 1.99945 2.14057 2.14316 2.05731 2.10441 2.12136 2.08754 2.08313 2.11252 2.14968 2.07835 2.05507 2.12632 2.08322 2.07364 2.09690 2.07887 2.10737 1.94736 1.94472 1.93476 1.88693 1.87212 1.87469 -1.98252 1.16162 -0.05984 3.08430 2.34799 -0.79105 -3.12532 0.01910 0.01371 -3.12505 -0.02682 3.12859 3.11753 -0.01024 -0.01015 3.12856 3.11620 -0.02827 0.00401 -3.13429 -3.12218 0.02271 0.60032 2.71130 -1.48504 -2.55709 -0.44611 1.64074 -3.12470 0.00717 0.00365 3.13553 -0.00080 -3.13251 3.13752 0.00580 0.00036 -0.00006 -0.00041 -0.00021 -0.00009 -0.00009 -0.00009 -0.00004 0.00002 -0.00006 0.00004 -0.00005 -0.00009 0.00000 0.00001 -0.00002 -0.00001 -0.00003 -0.00004 0.00004 0.00009 0.00005 0.00010 -0.00022 0.00011 -0.00001 -0.00009 0.00004 -0.00001 -0.00003 0.00001 -0.00004 0.00003 -0.00008 -0.00007 0.00015 -0.00004 0.00005 -0.00001 -0.00007 0.00005 0.00002 -0.00001 -0.00001 -0.00006 0.00002 0.00003 0.00003 0.00000 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00161 -0.00054 -0.00057 -0.00048 -0.00007 -0.00005 0.00031 -0.00013 0.00018 0.00012 0.00015 -0.00008 -0.00021 0.00002 0.00010 -0.00005 -0.00001 0.00001 0.00035 0.00053 0.00054 -0.00043 0.00028 -0.00093 0.00045 -0.00003 -0.00042 -0.00023 0.00012 0.00011 0.00048 -0.00063 0.00015 0.00018 -0.00020 0.00002 -0.00005 0.00023 -0.00018 0.00021 -0.00031 0.00010 -0.00021 -0.00027 -0.00015 0.00039 0.00015 0.00013 -0.00039 -0.00018 0.00028 0.00049 -0.00098 -0.00078 0.00034 0.00023 0.00014 0.00002 0.00017 -0.00018 0.00039 0.00004 -0.00023 -0.00011 -0.00002 0.00010 0.00016 0.00006 -0.00006 -0.00015 -0.00087 -0.00071 -0.00083 -0.00066 -0.00050 -0.00061 -0.00045 -0.00024 -0.00011 0.00011 0.00001 -0.00020 0.00011 -0.00010 0.00011 -0.00001 -0.00036 -0.00017 -0.00079 -0.00002 -0.00037 -0.00001 -0.00004 -0.00018 0.00002 -0.00005 0.00004 0.00000 -0.00007 -0.00002 -0.00001 -0.00008 -0.00036 -0.00008 0.00026 0.00043 0.00025 -0.00056 0.00029 0.00000 -0.00029 0.00026 -0.00006 -0.00019 -0.00010 0.00012 -0.00002 -0.00043 -0.00020 0.00061 -0.00010 0.00006 0.00004 -0.00038 0.00036 0.00002 0.00009 0.00011 -0.00022 -0.00009 0.00008 0.00002 -0.00056 -0.00043 -0.00078 -0.00065 -0.00043 -0.00030 -0.00045 0.00044 -0.00058 0.00031 -0.00028 0.00067 -0.00014 0.00081 0.00026 -0.00064 0.00063 -0.00027 -0.00023 0.00025 -0.00060 -0.00013 -0.00242 -0.00239 -0.00244 -0.00203 -0.00200 -0.00205 0.00017 0.00030 -0.00074 -0.00062 0.00048 0.00035 0.00001 -0.00012 0.00172 -0.00054 -0.00093 -0.00065 -0.00086 -0.00007 -0.00006 -0.00014 0.00014 -0.00007 0.00016 -0.00014 -0.00017 0.00002 0.00003 -0.00007 -0.00002 -0.00007 0.00000 0.00045 0.00079 0.00000 0.00053 -0.00149 0.00074 -0.00003 -0.00071 0.00003 0.00006 -0.00008 0.00038 -0.00051 0.00013 -0.00024 -0.00040 0.00063 -0.00015 0.00029 -0.00013 -0.00017 0.00005 0.00012 -0.00011 -0.00017 -0.00038 0.00030 0.00024 0.00016 -0.00095 -0.00061 -0.00050 -0.00016 -0.00141 -0.00108 -0.00011 0.00067 -0.00044 0.00033 -0.00011 0.00048 0.00025 0.00085 0.00003 -0.00075 0.00061 -0.00018 -0.00007 0.00030 -0.00066 -0.00028 -0.00329 -0.00310 -0.00326 -0.00269 -0.00250 -0.00266 -0.00028 0.00006 -0.00085 -0.00051 0.00049 0.00015 0.00012 -0.00022 3.40503 3.50058 3.03917 3.02673 3.56731 2.65632 2.65894 2.67695 2.68149 2.86502 2.07079 2.66589 2.66692 2.07035 2.06730 2.08511 2.08471 2.09153 1.85924 1.85923 1.69994 2.10991 1.89022 1.99403 2.00018 2.14054 2.14245 2.05733 2.10447 2.12128 2.08792 2.08261 2.11265 2.14943 2.07796 2.05571 2.12616 2.08351 2.07351 2.09673 2.07892 2.10749 1.94724 1.94455 1.93439 1.88723 1.87236 1.87484 -1.98347 1.16101 -0.06034 3.08414 2.34658 -0.79213 -3.12543 0.01977 0.01327 -3.12472 -0.02694 3.12908 3.11778 -0.00939 -0.01011 3.12781 3.11681 -0.02845 0.00394 -3.13398 -3.12284 0.02243 0.59703 2.70820 -1.48830 -2.55978 -0.44861 1.63808 -3.12498 0.00723 0.00280 3.13501 -0.00030 -3.13236 3.13764 0.00558 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000406 0.000080 0.004865 0.001319 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.271251e-06 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 2 2 6 6 7 7 7 8 9 10 10 11 12 12 12 9 3 4 5 6 8 9 8 10 12 13 11 11 14 15 16 17 18 1.801 1.8527 1.6088 1.602 1.8882 1.4057 1.4071 1.4167 1.4189 1.5161 1.0957 1.4108 1.4114 1.0956 1.094 1.1034 1.1032 1.1068 -DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0004|-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 = -0.0001|-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 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 3 3 3 4 4 5 2 2 8 8 8 10 6 6 7 1 1 6 7 7 11 9 9 10 7 7 7 16 16 17 2 2 2 2 2 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 4 5 6 5 6 6 8 9 9 10 12 12 7 13 13 6 11 11 11 14 14 10 15 15 16 17 18 17 18 18 106.527 106.5001 97.3539 120.8887 108.271 114.3349 114.5598 122.6458 122.7942 117.8749 120.5739 121.5452 119.6071 119.3543 121.0384 123.1674 119.0808 117.7471 121.8289 119.3597 118.8111 120.1437 119.1105 120.7434 111.5753 111.4242 110.8538 108.1131 107.2646 107.4116 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 4 4 5 5 2 2 9 9 2 2 8 8 10 10 12 12 8 8 12 12 8 8 8 10 10 10 1 1 6 6 7 7 14 2 2 2 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 6 6 6 6 6 6 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 8 9 8 9 8 9 7 13 7 13 1 11 1 11 6 13 6 13 11 14 11 14 16 17 18 16 17 18 10 15 10 15 9 15 9 -113.59 66.5562 -3.4287 176.7176 134.5299 -45.3239 -179.0679 1.0945 0.7857 -179.052 -1.5369 179.2552 178.6213 -0.5866 -0.5814 179.2535 178.5452 -1.6199 0.2298 -179.5814 -178.8878 1.3009 34.3956 155.3458 -85.0865 -146.5104 -25.5602 94.0076 -179.0322 0.4111 0.2091 179.6524 -0.0457 -179.4798 179.7666 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.59010319999993 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74383 1.22401 0.97485 1.00910 1.09637 0.91968 1.79388 1.79262 1.80203 0.22718 0.22756 0.22726 0.82028 0.80162 0.91551 0.70800 0.70030 0.93656 0.74093 1.22755 0.97469 1.00634 1.18444 0.27592 1.80124 1.80197 1.79700 0.20742 0.20673 0.20806 0.77358 0.77968 0.71590 0.40969 0.23532 0.39687 1.13100 0.86129 1.01649 0.95607 1.37351 1.40251 1.15895 0.50934 0.51286 0.39897 1.13253 0.85900 0.96355 1.00570 1.24887 0.96273 1.20472 0.45731 0.25317 0.44077 1.13255 0.85896 0.96621 1.00774 1.13040 1.13413 1.14877 0.36183 0.36660 0.39306 1.17414 0.81386 0.73974 0.56160 0.86814 0.93624 0.89451 -0.01905 -0.12919 0.25224 1.17438 0.81402 0.76173 0.34943 0.91703 0.92116 0.75646 -0.21421 -0.20309 0.20278 1.17436 0.81393 0.75065 0.59177 0.91440 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AuxInfo=1/0/N:12,10,11,8,7,9,6,1,3,4,5,2/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:18ClSFO1O1C3C3C3C3C3C3CHHHHHH/rB:;s2;s2;s2;s2;;s6s7;s1s6;s7;s9s10;s7;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.412187 0.000000 3.422166 1.852713 0.000000 4.977425 1.608753 2.777836 0.000000 3.318357 1.602024 2.772184 2.792983 0.000000 2.827733 1.888195 2.809514 2.838669 2.936789 0.000000 4.668706 4.129268 4.945346 4.390944 5.251265 2.439385 0.000000 4.144481 2.783470 3.772691 2.988405 4.024435 1.405700 1.416656 0.000000 1.800956 2.900277 3.371564 4.157402 3.470057 1.407084 2.868171 2.469508 0.000000 4.096044 4.659606 5.268247 5.324752 5.550020 2.774756 1.418908 2.428958 2.445832 0.000000 2.775549 4.190267 4.627266 5.242526 4.822576 2.412192 2.473360 2.826090 1.410802 1.411360 0.000000 6.184734 5.316103 6.172602 5.194537 6.509889 3.833421 1.516139 2.547664 4.384180 2.561822 3.866024 0.000000 4.992107 2.832281 3.929633 2.418699 4.179594 2.164881 2.192777 1.095728 3.447737 3.435947 3.921258 2.777278 0.000000 4.939198 5.755052 6.309548 6.376393 6.616415 3.870245 2.176673 3.424534 3.429741 1.095571 2.163921 2.769979 4.350168 0.000000 2.885353 5.064117 5.333347 6.241254 5.504744 3.405100 3.463603 3.920005 2.165353 2.183389 1.093951 4.744174 5.015102 2.498646 0.000000 6.679446 5.314702 6.080269 4.900473 6.656335 4.108336 2.178667 2.730898 4.903953 3.418025 4.609749 1.103427 2.568103 3.738225 5.555589 0.000000 6.664670 6.207171 6.885246 6.188581 7.402609 4.594203 2.176601 3.433227 4.900248 2.712843 4.109435 1.103188 3.790314 2.499476 4.810471 1.786469 0.000000 6.652358 5.689462 6.804077 5.497009 6.722666 4.302811 2.172211 3.043377 4.879020 3.121307 4.380728 1.106827 3.155708 3.258203 5.229121 1.779760 1.781248 0.000000 0.9261932 0.5872928 0.3993347 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= 145 145 145 145 145 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 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 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= 4278 NPrTT= 21178 LenC2= 3868 LenP2D= 12767. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 6.82D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 145 145 145 145 145 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1377.17003103869 -1377.06070948788 0.109321550809 -1377.53866003791 -0.477950550030 -1377.61328453728 -0.074624499372 -1377.69905167529 -0.085767138003 -1377.70392975843 -0.004878083143 -1377.70663554744 -0.002705789012 -1377.70681472942 -0.000179181981 -1377.70684338980 -0.000028660378 -1377.70684373453 -0.000000344728 -1377.70670115188 0.000142582645 -1377.70670126887 -0.000000116986 -1377.70670118210 0.000000086766 -1377.70670130527 -0.000000123162 -1377.70670131271 -0.000000007438 -1377.70670131312 -0.000000000417 -1377.70670131318 -0.000000000055 -1377.70670131321 -0.000000000030 -1377.70670131 18 1.375118516372e+03 -5.164033048929e+03 1.457157383844e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531825. IVT= 86074 IEndB= 86074 NGot= 402653184 MDV= 341775260 LenX= 341775260 LenY= 341752915 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.76537559e+00 -3.90135958e-01 -1.34899196e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 16 9 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 0.029405259 -0.036180990 -0.001204566 -0.095552226 -0.035174087 0.000431674 0.035665832 -0.010443650 -0.140592546 -0.007678679 0.191381816 0.041623889 0.128603477 -0.120440991 0.103986484 -0.056506430 -0.009490438 -0.002435217 -0.003478322 0.001103676 -0.000971061 0.001404640 0.011183087 -0.000778588 -0.014187813 0.004935360 -0.000914840 -0.004495604 -0.000155639 -0.000639541 -0.002838131 -0.003708275 0.000874518 -0.009387840 0.010394284 -0.000730364 0.000840587 -0.002501968 -0.000215916 -0.002273876 -0.000281969 -0.000289720 0.001917463 -0.001478164 -0.000052609 0.001992566 0.002326783 -0.000641801 -0.002197228 -0.002904305 -0.000669184 -0.001233674 0.001435472 0.003219388 0.191381816 0.046730063 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1377.80748985404 -1377.80756173002 -0.000071875974 -1377.80755041690 0.000011313123 -1377.80756274129 -0.000012324394 -1377.80761126470 -0.000048523412 -1377.80761007801 0.000001186690 -1377.80761107681 -0.000000998798 -1377.80761132410 -0.000000247286 -1377.80761154452 -0.000000220427 -1377.80761154795 -0.000000003429 -1377.80761154854 -0.000000000588 -1377.80761154863 -0.000000000095 -1377.80761154860 0.000000000035 -1377.80761154861 -0.000000000010 -1377.80761155 14 1.373055010639e+03 -5.065665600027e+03 1.409807026871e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531825. IVT= 86074 IEndB= 86074 NGot= 402653184 MDV= 341775260 LenX= 341775260 LenY= 341752915 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.737439 -88.346173 -24.262802 -18.814418 -18.813164 -10.015803 -10.001473 -9.966847 -9.962511 -9.960768 -9.956259 -9.925416 -9.216285 -7.936446 -7.042698 -7.028055 -7.027464 -5.956217 -5.954945 -5.953673 -1.065340 -1.001268 -0.931781 -0.857713 -0.806522 -0.754581 -0.732321 -0.670220 -0.653582 -0.598228 -0.567553 -0.503961 -0.484443 -0.473598 -0.465970 -0.439099 -0.437340 -0.417093 -0.412600 -0.384201 -0.383528 -0.367620 -0.355387 -0.333084 -0.326624 -0.319008 -0.313655 -0.303277 -0.289622 -0.284551 -0.282156 -0.272840 -0.253394 -0.158295 -0.113609 -0.087112 -0.074053 -0.048456 -0.008672 -0.000987 0.049830 0.072039 0.082698 0.110913 0.121557 0.132320 0.138257 0.149104 0.168573 0.194320 0.213956 0.221098 0.240283 0.253624 0.263584 0.294941 0.295337 0.314197 0.325139 0.336240 0.343518 0.355753 0.358956 0.360228 0.368979 0.384794 0.394017 0.411356 0.447187 0.461477 0.467129 0.496939 0.506932 0.510162 0.571394 0.574782 0.594270 0.610211 0.630782 0.647769 0.670101 0.686274 0.701210 0.719720 0.736975 0.770907 0.782174 0.816669 0.838276 0.860542 0.894482 0.907536 0.910292 0.928051 0.968243 0.977715 1.007479 1.035436 1.058056 1.067364 1.109642 1.178458 1.236420 1.248276 1.332565 1.372810 1.422287 1.737392 4.975023 5.025994 5.052454 5.852406 5.878365 5.888955 7.246798 8.824562 22.225656 22.484731 22.526527 22.588044 22.618766 22.637056 22.736081 41.382073 41.403645 52.847700 191.475884 217.727088 137.016802 121.098427 37.171729 29.117789 29.117693 15.955913 15.952823 15.956421 15.953446 15.954738 15.954942 15.955870 21.398362 18.408207 20.478476 20.498185 20.498393 17.470137 17.476981 17.477990 3.357059 3.169706 2.885496 1.830979 2.258714 1.900314 1.863755 2.386122 1.877827 1.574801 1.964007 1.781747 1.669650 1.838527 2.230659 1.828087 2.044107 1.800375 0.984540 1.221956 1.218894 1.538750 1.430308 2.887090 2.959651 2.091218 2.306128 2.379899 2.248788 1.862899 2.130624 2.392520 1.698982 3.556363 2.399024 1.531042 2.382039 2.945424 3.060842 2.925147 1.918875 1.082992 1.186122 1.252057 1.351351 1.261653 1.275827 0.996079 1.048350 1.266906 1.395079 1.277503 1.383204 1.348319 1.341792 2.110247 1.499193 1.853780 1.887472 1.872059 1.790987 1.881738 1.816814 2.014145 2.437146 1.883590 1.893137 2.326658 2.186292 2.457391 1.745877 2.544846 2.805533 2.331234 2.878227 3.372236 2.607329 2.222976 2.411892 2.442467 2.732356 2.617808 2.777345 2.673872 2.656505 2.756298 2.844073 2.913600 2.868745 3.168178 2.890096 3.278444 3.509994 3.070797 3.133431 3.138145 3.130561 2.817362 2.688767 2.883840 3.032627 3.379877 2.636988 2.866421 4.958722 3.694039 4.226164 5.678027 13.797981 13.874068 13.886541 16.512006 16.574489 16.515835 29.691517 34.871438 57.408264 57.411142 57.408218 57.400308 57.387271 57.395947 57.384333 105.855886 105.853607 135.458074 495.281076 561.976737 1.373055010639D+03 PT763.500S 2018-04-12T06:26:46.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl S F O O C C C C C C C H H H H H H 0.079345 1.256688 -0.320993 -0.528344 -0.500240 -0.092219 0.520319 -0.391040 -0.182519 -0.392090 -0.173953 -0.811585 0.291838 0.254706 0.268881 0.240206 0.232365 0.248636 0.00000 -10.01580 -10.00147 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1.37281 1.42229 1.73739 4.97502 5.02599 5.05245 5.85241 5.87836 5.88895 7.24680 8.82456 22.22566 22.48473 22.52653 22.58804 22.61877 22.63706 22.73608 41.38207 41.40364 52.84770 191.47588 217.72709 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.73744 -88.34617 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0.09364 -0.01415 0.03185 0.04700 0.10613 0.07845 -0.00938 -0.05596 0.33869 -0.05770 0.04429 -0.09786 -0.16280 0.13997 0.47441 -0.25323 0.16726 0.87379 -0.47137 -0.30498 0.30538 -0.74778 -0.07833 -0.01218 0.01051 0.13545 -0.00654 -0.00153 -0.00103 0.00056 -0.00044 0.00663 -0.00406 0.01686 0.00376 0.02073 -0.00741 -0.00398 0.00534 -0.00116 -0.00066 0.00376 -0.00139 0.00183 -0.00035 0.00299 0.00072 0.00000 0.00004 -0.00006 -0.00002 0.00008 0.00064 0.00021 0.00053 0.00059 0.00032 0.00069 0.00326 -0.00010 0.00052 0.00027 -0.00003 -0.00008 0.00016 -0.00023 0.00004 -0.00191 -0.00102 -0.00059 -0.01438 0.00644 0.00335 0.00013 0.00892 0.01492 0.01293 0.03285 -0.02263 -0.00580 0.00727 0.00128 -0.00088 -0.01466 0.03616 0.11190 -0.05823 -0.07901 -0.02659 -0.02957 0.01613 0.01546 0.05495 0.04890 0.00323 0.01223 -0.01091 0.01091 0.01691 -0.09892 0.00331 0.02241 0.12317 -0.09584 -0.04032 0.06197 0.08144 0.16846 -0.67496 -0.57277 -0.15684 -0.18416 -0.91049 -0.78391 -1.76488 -0.60315 0.12500 0.03946 -0.06578 0.29127 -0.09029 0.28862 0.39970 0.03168 -0.08125 0.03824 -0.13574 0.41796 -0.14532 0.30435 0.36424 -0.05511 0.20137 0.24371 0.13465 0.25092 -0.21709 -0.13303 -0.08683 -0.03584 0.59479 -0.00357 0.09069 0.08828 -0.09610 0.10131 -0.54403 0.24806 0.24085 -0.10123 0.09344 0.09507 0.14452 0.12138 -0.25811 -0.03774 -1.34452 0.41151 -0.09582 0.24189 0.60364 0.15325 -0.96759 0.70315 -0.23529 -1.70246 0.86454 0.37256 -0.26200 0.65231 0.04378 -0.00364 -0.18364 -0.13877 -0.05570 0.03086 0.00470 -0.00348 0.00200 -0.03535 0.02141 -0.04309 0.00705 -0.07409 0.04761 0.02853 -0.09976 0.05570 -0.00635 0.01635 0.00476 -0.00687 0.00620 -0.00847 0.00179 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74386 1.22398 0.97518 1.00935 1.09919 0.92034 1.79231 1.79206 1.80260 0.22770 0.22789 0.22737 0.79520 0.79048 0.92080 0.72573 0.73079 0.95057 0.74109 1.22730 0.97830 1.00473 1.17459 0.53248 1.79752 1.79665 1.79527 0.20877 0.20799 0.20946 0.70978 0.70751 0.66952 0.43234 0.28744 0.43025 1.13116 0.86130 1.02729 0.95696 1.36766 1.36538 1.11325 0.53547 0.53393 0.44149 1.13290 0.85880 0.98907 1.01029 1.23989 0.82275 1.19068 0.48867 0.27472 0.47518 1.13292 0.85878 0.99183 1.01362 1.09783 1.15606 0.99070 0.40917 0.43759 0.36524 1.17442 0.81383 0.74563 0.61658 0.78338 0.91869 0.87383 -0.00458 -0.16428 0.25513 1.17444 0.81404 0.76191 0.37889 0.90303 0.91467 0.74915 -0.19079 -0.19062 0.20555 1.17437 0.81396 0.75305 0.58540 0.90375 0.95731 0.75720 -0.00285 0.23080 0.21537 1.17443 0.81394 0.74089 0.71137 0.86856 0.85521 0.82839 0.00621 -0.08621 0.23141 1.17442 0.81405 0.75782 0.55366 0.94337 0.91300 0.74605 0.19790 0.04860 0.23004 1.17440 0.81407 0.75790 0.50835 0.88819 0.95726 0.76566 -0.08380 0.16645 0.22218 1.17418 0.81434 0.72342 0.73481 0.89652 0.90780 0.93394 0.18225 0.19551 0.22775 0.50398 0.19463 0.51323 0.23679 0.50891 0.22216 0.50807 0.25102 0.50894 0.25860 0.50493 0.24619 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl S F O O C C C C C C C H H H H H H 0.044629 1.088996 -0.333881 -0.482959 -0.453734 -0.012637 0.479730 -0.388365 -0.144211 -0.378914 -0.170676 -0.790524 0.301390 0.249971 0.268935 0.240910 0.232462 0.248879 0.00000 -3.04231788e+00 -3.55370374e-01 1.47263240e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.7328 -0.9033 0.3743 7.7944 -84.4748 -82.0154 -89.1304 -2.9948 -0.0208 0.9088 0.7321 3.1914 -3.9235 -2.9948 -0.0208 0.9088 -122.9521 9.1910 -1.5976 -41.8305 5.2360 -5.9294 -25.6215 13.0321 -3.5251 -0.6183 -2002.1917 -1191.9989 -224.5263 39.0733 -31.2280 15.1302 -16.1054 -20.2087 -11.8612 -522.4261 -415.8777 -240.7266 1.5485 -7.5437 11.8195 0 -1377.8076115 3.204E-9 1.338E-4 0.5443106,2.3727485,-2.917059,-2.2265492,-0.0154786,0.6757068 C01[X(C7H6Cl1F1O2S1)] -3.0423179 -0.3553704 0.1472632 @ 0.000262106 -0.000249944 -0.000002717 0.000062353 0.000301883 -0.000012958 -0.000002352 0.000043075 0.000053182 0.000050487 -0.000404729 -0.000000562 -0.000195649 0.000049794 -0.000108072 0.000181271 0.000024860 0.000021607 0.000067240 0.000046911 0.000037665 -0.000086188 -0.000154202 0.000017757 -0.000447393 0.000465171 0.000072110 0.000008934 -0.000028514 0.000041726 0.000020134 -0.000056630 -0.000055119 -0.000021643 0.000031130 -0.000034626 0.000045105 0.000034340 -0.000012572 0.000005684 -0.000025905 -0.000000211 -0.000014162 -0.000002179 -0.000001025 0.000019811 -0.000020654 0.000017904 0.000022712 -0.000004900 -0.000016794 0.000021549 -0.000049506 -0.000017293 202.59010319999993 AuxInfo=1/0/N:12,10,11,8,7,9,6,1,3,4,5,2/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:18ClSFO1O1C3C3C3C3C3C3CHHHHHH/rB:;s2;s2;s2;s2;;s6s7;s1s6;s7;s9s10;s7;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000290572 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C7H6ClFO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.59010319999993 0 1 AuxInfo=1/0/N:12,10,11,8,7,9,6,1,3,4,5,2/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:18ClSFO1O1C3C3C3C3C3C3CHHHHHH/rB:;s2;s2;s2;s2;;s6s7;s1s6;s7;s9s10;s7;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17860.inp" -scrdir="/scratch/" chk=000290572-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 000290572 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 32 19 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 31.9720718 18.9984033 15.9949146 15.9949146 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 3 0 1 0 0 0 0 0 0 0 0 0 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| 0.000674 0.000152 0.144464 0.040479 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.444170e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 904.9959643843 148 336 148 53 53 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 0 202.59010319999993 AuxInfo=1/0/N:12,10,11,8,7,9,6,1,3,4,5,2/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:18ClSFO1O1C3C3C3C3C3C3CHHHHHH/rB:;s2;s2;s2;s2;;s6s7;s1s6;s7;s9s10;s7;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.412187 0.000000 3.422167 1.852713 0.000000 4.977425 1.608752 2.777836 0.000000 3.318357 1.602023 2.772184 2.792983 0.000000 2.827732 1.888196 2.809515 2.838669 2.936789 0.000000 4.668705 4.129268 4.945346 4.390944 5.251264 2.439384 0.000000 4.144481 2.783470 3.772691 2.988406 4.024435 1.405700 1.416655 0.000000 1.800956 2.900278 3.371564 4.157402 3.470057 1.407083 2.868171 2.469508 0.000000 4.096043 4.659607 5.268247 5.324753 5.550020 2.774756 1.418909 2.428958 2.445832 0.000000 2.775549 4.190267 4.627266 5.242526 4.822577 2.412191 2.473360 2.826089 1.410802 1.411359 0.000000 6.184734 5.316104 6.172603 5.194538 6.509890 3.833421 1.516139 2.547664 4.384179 2.561822 3.866023 0.000000 4.992106 2.832281 3.929634 2.418699 4.179594 2.164882 2.192776 1.095728 3.447736 3.435947 3.921258 2.777278 0.000000 4.939198 5.755053 6.309548 6.376392 6.616415 3.870244 2.176673 3.424533 3.429741 1.095570 2.163920 2.769978 4.350168 0.000000 2.885353 5.064117 5.333347 6.241254 5.504744 3.405100 3.463603 3.920005 2.165354 2.183390 1.093952 4.744174 5.015102 2.498646 0.000000 6.679445 5.314702 6.080270 4.900473 6.656334 4.108336 2.178667 2.730898 4.903952 3.418026 4.609749 1.103427 2.568102 3.738224 5.555589 0.000000 6.664669 6.207171 6.885246 6.188581 7.402609 4.594203 2.176601 3.433227 4.900248 2.712842 4.109435 1.103187 3.790313 2.499476 4.810471 1.786469 0.000000 6.652357 5.689462 6.804077 5.497010 6.722666 4.302811 2.172211 3.043376 4.879020 3.121307 4.380728 1.106828 3.155708 3.258202 5.229121 1.779759 1.781247 0.000000 C7H6ClFO2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.59010319999993 AuxInfo=1/0/N:12,10,11,8,7,9,6,1,3,4,5,2/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:18ClSFO1O1C3C3C3C3C3C3CHHHHHH/rB:;s2;s2;s2;s2;;s6s7;s1s6;s7;s9s10;s7;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 0.9261933 0.5872928 0.3993347 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= 4278 NPrTT= 21178 LenC2= 3868 LenP2D= 12767. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 6.82D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 145 145 145 145 145 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1377.21838971346 -1376.75679596009 0.461593753369 -1377.05426463038 -0.297468670294 -1376.67490487073 0.379359759649 -1377.59617218360 -0.921267312870 -1377.61083148099 -0.014659297387 -1377.79884240655 -0.188010925565 -1377.80361955845 -0.004777151890 -1377.80716522173 -0.003545663287 -1377.80737775944 -0.000212537706 -1377.80742929161 -0.000051532173 -1377.80743242392 -0.000003132306 -1377.80763942687 -0.000207002952 -1377.80763914720 0.000000279666 -1377.80763929486 -0.000000147654 -1377.80763959476 -0.000000299901 -1377.80763969698 -0.000000102227 -1377.80763970690 -0.000000009915 -1377.80763970821 -0.000000001308 -1377.80763970837 -0.000000000165 -1377.80763970838 -0.000000000009 -1377.80763970836 0.000000000018 -1377.80763971 22 1.373055003764e+03 -5.065665781187e+03 1.409807173330e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532065. IVT= 86314 IEndB= 86314 NGot= 402653184 MDV= 341775020 LenX= 341775020 LenY= 341752675 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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= 402652852 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62451364. 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= 11026 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. 54 vectors produced by pass 0 Test12= 8.83D-15 1.75D-09 XBig12= 3.46D+02 8.85D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 8.83D-15 1.75D-09 XBig12= 1.94D+02 2.88D+00. 54 vectors produced by pass 2 Test12= 8.83D-15 1.75D-09 XBig12= 1.29D+00 2.81D-01. 54 vectors produced by pass 3 Test12= 8.83D-15 1.75D-09 XBig12= 1.33D-03 8.90D-03. 48 vectors produced by pass 4 Test12= 8.83D-15 1.75D-09 XBig12= 5.67D-07 7.37D-05. 12 vectors produced by pass 5 Test12= 8.83D-15 1.75D-09 XBig12= 6.07D-11 1.10D-06. 3 vectors produced by pass 6 Test12= 8.83D-15 1.75D-09 XBig12= 8.84D-15 2.00D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 279 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.525 8.292 128.646 -4.387 0.564 64.273 302.614 42.985 309.289 -22.266 -5.714 150.686 (Enter /mnt/data/applications/G09/g09/l716.exe) PT548.700S 2018-04-12T06:29:09.000+02:00 -100.73743 -88.34618 -24.26280 -18.81442 -18.81317 -10.01580 -10.00147 -9.96684 -9.96251 -9.96076 -9.95625 -9.92542 -9.21628 -7.93645 -7.04270 -7.02805 -7.02746 -5.95622 -5.95495 -5.95367 -1.06534 -1.00127 -0.93178 -0.85771 -0.80652 -0.75458 -0.73232 -0.67022 -0.65358 -0.59823 -0.56755 -0.50396 -0.48444 -0.47360 -0.46597 -0.43910 -0.43734 -0.41709 -0.41259 -0.38420 -0.38353 -0.36762 -0.35538 -0.33308 -0.32662 -0.31901 -0.31365 -0.30328 -0.28962 -0.28455 -0.28216 -0.27284 -0.25339 -0.15829 -0.11361 -0.08711 -0.07405 -0.04846 -0.00867 -0.00099 0.04983 0.07205 0.08270 0.11091 0.12155 0.13233 0.13826 0.14911 0.16856 0.19428 0.21397 0.22107 0.24028 0.25370 0.26358 0.29495 0.29530 0.31417 0.32513 0.33622 0.34352 0.35587 0.35897 0.36026 0.36899 0.38480 0.39401 0.41136 0.44718 0.46148 0.46714 0.49693 0.50692 0.51017 0.57141 0.57478 0.59428 0.61018 0.63079 0.64777 0.67010 0.68627 0.70120 0.71973 0.73698 0.77090 0.78218 0.81669 0.83829 0.86054 0.89450 0.90754 0.91030 0.92804 0.96827 0.97772 1.00750 1.03543 1.05806 1.06736 1.10963 1.17847 1.23644 1.24828 1.33257 1.37281 1.42229 1.73740 4.97503 5.02600 5.05245 5.85234 5.87835 5.88892 7.24679 8.82457 22.22566 22.48474 22.52653 22.58805 22.61877 22.63706 22.73609 41.38207 41.40364 52.84771 191.47588 217.72709 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl S F O O C C C C C C C H H H H H H 0.044718 1.089001 -0.333891 -0.482935 -0.453731 -0.012625 0.479823 -0.388382 -0.144367 -0.378914 -0.170726 -0.790531 0.301401 0.249963 0.268944 0.240915 0.232460 0.248878 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl S F O O C C C C C C C 0.044718 1.089001 -0.333891 -0.482935 -0.453731 -0.012625 0.479823 -0.086981 -0.144367 -0.128951 0.098218 -0.068279 0.00000 -2.99142318e+00 6.49752110e-01 -1.81482138e-01 1.53525480e+02 8.29219542e+00 1.28645611e+02 -4.38668109e+00 5.63758040e-01 6.42732715e+01 -11.9226 -0.0025 -0.0023 -0.0006 5.9437 8.3805 10.1437 45.9885 89.6957 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 -11.4617 45.9696 89.6728 110.5751 131.8833 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