Gaussian 09 GINC-KIMIK2069 CBGUSER 000075449 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 165.59959999999995 0 1 AuxInfo=1/0/N:8,9,6,5,10,7,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,9.2,10.1/rA:14ClS1N2C3C3C3C3C3C3C2HHHH/rB:;;s3;s4;s4;s1s5;s6;s7s8;s2s3;s5;s6;s8;s9;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32504.inp" -scrdir="/scratch/" chk=000075449.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000075449 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 32 14 12 12 12 12 12 12 12 1 1 1 1 34.9688527 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 3 4 4 5 5 6 6 7 8 8 9 7 10 4 10 5 6 7 11 8 12 9 9 13 14 1.7211 1.5941 1.3987 1.1803 1.3949 1.3949 1.3948 1.088 1.3949 1.0871 1.3949 1.3949 1.0861 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 5 4 4 7 4 4 8 1 1 5 6 6 9 7 7 8 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 5 6 6 7 11 11 8 12 12 5 9 9 9 13 13 8 14 14 113.2744 120.0237 119.9812 119.9951 120.0046 119.8459 120.1493 120.0033 120.6598 119.3368 120.0269 119.9719 120.0012 119.9976 119.9981 120.0044 119.9982 120.8131 119.1887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A20 A21 2 2 10 10 3 3 1 1 -1 -2 180.8681 estimate D2E/DX2|estimate D2E/DX2 180.6503 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 10 10 3 3 6 6 3 3 5 5 4 4 11 11 4 4 12 12 1 1 5 5 6 6 13 13 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 5 6 7 11 7 11 8 12 8 12 1 9 1 9 9 13 9 13 8 14 8 14 7 14 7 14 -90.0141 90.0026 -179.987 -0.1292 -0.0037 179.854 179.9847 0.1227 0.0014 -179.8605 -179.9752 -0.0007 0.1676 -179.858 0.0054 -179.962 179.8691 -0.0982 179.9819 -0.0257 0.0075 179.9999 -0.0098 179.9977 179.9576 -0.0349 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 71 100 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 14 14 14 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= 2926 NPrTT= 14416 LenC2= 2670 LenP2D= 9282. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 7.62D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01711 0.02102 0.02143 0.02157 0.02157 0.02157 0.02158 0.02162 0.02163 0.02183 0.02665 0.05240 0.13295 0.15624 0.15987 0.16003 0.16021 0.19296 0.21843 0.22749 0.25023 0.25393 0.27247 0.35067 0.35093 0.35222 0.35323 0.42129 0.42800 0.45493 0.46480 0.46522 0.48086 0.50763 0.62262 1.10321 RFO step: Lambda=-9.61132130D-07. 1 2 3 0.00167802 0.00000788 0.00000010 0.00003302 0.00000005 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 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 3.44173 3.07641 2.60398 2.28149 2.69071 2.68917 2.65368 2.06502 2.66263 2.06668 2.66315 2.67372 2.06849 2.06579 3.13704 2.08717 2.09680 2.09921 2.06628 2.09879 2.11811 2.08517 2.08466 2.11335 2.06704 2.07713 2.13902 2.11382 2.08714 2.08223 2.06287 2.10573 2.11458 3.14214 3.14331 -1.56379 1.57822 -3.14126 0.00043 -0.00008 -3.14157 3.14105 -0.00048 -0.00012 3.14153 -3.14137 0.00021 0.00012 -3.14149 0.00021 3.14145 -3.14143 -0.00020 3.14146 0.00000 -0.00012 -3.14157 -0.00010 3.14136 -3.14133 0.00012 0.00014 -0.00002 0.00059 0.00058 -0.00002 0.00000 -0.00004 0.00001 0.00001 0.00001 0.00000 -0.00003 0.00001 0.00000 0.00023 -0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00003 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00007 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00024 0.00022 -0.00016 0.00016 0.00007 0.00008 0.00015 0.00001 0.00010 -0.00002 0.00015 -0.00003 0.00006 0.00006 0.00147 -0.00017 -0.00002 0.00019 0.00000 -0.00002 0.00003 -0.00023 0.00002 0.00021 0.00006 0.00013 -0.00019 0.00011 0.00001 -0.00012 0.00012 -0.00014 0.00002 -0.00048 -0.00068 -0.00002 -0.00001 -0.00020 -0.00017 -0.00021 -0.00018 0.00016 0.00017 0.00017 0.00019 0.00015 0.00012 0.00012 0.00009 -0.00003 -0.00007 -0.00005 -0.00008 -0.00002 -0.00004 0.00002 0.00000 -0.00006 -0.00004 -0.00003 -0.00001 0.00053 -0.00002 0.00088 0.00029 -0.00005 -0.00002 -0.00017 -0.00002 -0.00004 -0.00001 -0.00007 -0.00010 0.00000 -0.00003 0.00186 -0.00011 0.00004 0.00007 -0.00017 -0.00005 0.00022 0.00000 -0.00015 0.00015 -0.00009 -0.00011 0.00020 -0.00003 0.00009 -0.00006 -0.00007 -0.00007 0.00014 0.00046 0.00067 -0.00007 0.00016 0.00060 0.00010 0.00036 -0.00013 -0.00046 -0.00028 -0.00022 -0.00004 -0.00040 -0.00028 0.00010 0.00023 -0.00001 0.00021 -0.00020 0.00003 0.00017 0.00020 0.00005 0.00007 0.00010 0.00008 -0.00012 -0.00015 0.00029 0.00020 0.00072 0.00045 0.00002 0.00005 -0.00002 -0.00001 0.00005 -0.00004 0.00008 -0.00012 0.00006 0.00002 0.00332 -0.00028 0.00002 0.00026 -0.00017 -0.00008 0.00025 -0.00023 -0.00013 0.00036 -0.00003 0.00002 0.00001 0.00008 0.00010 -0.00018 0.00005 -0.00021 0.00016 -0.00001 -0.00001 -0.00009 0.00016 0.00039 -0.00007 0.00015 -0.00032 -0.00030 -0.00010 -0.00005 0.00014 -0.00025 -0.00016 0.00022 0.00031 -0.00004 0.00015 -0.00024 -0.00005 0.00016 0.00016 0.00007 0.00007 0.00004 0.00004 -0.00015 -0.00015 3.44202 3.07661 2.60470 2.28194 2.69072 2.68923 2.65366 2.06501 2.66269 2.06665 2.66324 2.67360 2.06855 2.06581 3.14037 2.08689 2.09682 2.09947 2.06611 2.09872 2.11836 2.08495 2.08452 2.11372 2.06701 2.07715 2.13903 2.11390 2.08724 2.08205 2.06292 2.10552 2.11475 3.14213 3.14329 -1.56387 1.57838 -3.14087 0.00036 0.00007 3.14129 3.14076 -0.00059 -0.00018 -3.14152 3.14157 0.00005 0.00034 -3.14117 0.00017 -3.14159 3.14151 -0.00025 -3.14157 0.00016 -0.00005 -3.14151 -0.00006 3.14139 -3.14148 -0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000586 0.000112 0.008524 0.001685 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.747025e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 3 4 4 5 5 6 6 7 8 8 9 7 10 4 10 5 6 7 11 8 12 9 9 13 14 1.8213 1.628 1.378 1.2073 1.4239 1.423 1.4043 1.0928 1.409 1.0936 1.4093 1.4149 1.0946 1.0932 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = 0.0006|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 4 3 3 5 4 4 7 4 4 8 1 1 5 6 6 9 7 7 8 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 5 6 6 7 11 11 8 12 12 5 9 9 9 13 13 8 14 14 179.7393 119.5861 120.138 120.2759 118.3891 120.252 121.3589 119.4717 119.442 121.0863 118.4327 119.0107 122.5566 121.113 119.5843 119.3028 118.1937 120.6495 121.1568 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A20 2 10 3 1 -1 180.0313 -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 10 10 3 3 6 6 3 3 5 5 4 4 11 11 4 4 12 12 1 1 5 5 6 6 13 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 5 6 7 11 7 11 8 12 8 12 1 9 1 9 9 13 9 13 8 14 8 14 7 14 7 -89.5983 90.4254 -179.981 0.0248 -0.0048 180.0011 179.9691 -0.0277 -0.007 -180.0038 180.0128 0.0119 0.0069 -179.994 0.0123 -180.0081 180.0091 -0.0114 -180.0078 0.0002 -0.0068 -179.9989 -0.0055 179.9865 -179.9852 -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 0 165.59959999999995 AuxInfo=1/0/N:8,9,6,5,10,7,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,9.2,10.1/rA:14ClS1N2C3C3C3C3C3C3C2HHHH/rB:;;s3;s4;s4;s1s5;s6;s7s8;s2s3;s5;s6;s8;s9;/rC:;;;;;;;;;;;;;; 0.000000 6.610494 0.000000 5.120919 2.774262 0.000000 4.000328 3.576725 1.398715 0.000000 2.703686 4.273315 2.419593 1.394856 0.000000 4.510739 4.272191 2.419072 1.394853 2.415900 0.000000 1.721085 5.402459 3.694218 2.415929 1.394754 2.789654 0.000000 3.999888 5.401680 3.693970 2.416006 2.789680 1.394864 2.415973 0.000000 2.703052 5.886022 4.188459 2.789744 2.415909 2.415951 1.394881 1.394870 0.000000 5.628293 1.594121 1.180250 2.157313 3.033750 3.033110 4.277612 4.277263 4.779538 0.000000 2.855783 4.267921 2.649709 2.154060 1.088022 3.400907 2.157197 3.877697 3.402952 3.141000 0.000000 5.597772 4.277998 2.662553 2.161914 3.405480 1.087095 3.876695 2.147852 3.396608 3.153467 4.304401 0.000000 4.857169 6.135220 4.570345 3.400242 3.875807 2.154119 3.400271 1.086127 2.154191 5.103451 4.963824 2.470521 0.000000 2.866186 6.882713 5.275299 3.876594 3.406312 3.395431 2.163412 2.146127 1.086928 5.843264 4.308506 4.284589 2.468100 0.000000 1.8868563 0.5037740 0.4324852 -9.97560 -9.92962 -9.92841 -9.92511 -9.92447 -9.19989 -7.71133 -7.02529 -7.01177 -7.01110 -5.73427 -5.72662 -5.72324 -0.95791 -0.84413 -0.79112 -0.75312 -0.70969 -0.68787 -0.60416 -0.57462 -0.51913 -0.46824 -0.45990 -0.42883 -0.41922 -0.40689 -0.40631 -0.38099 -0.36575 -0.34992 -0.33963 -0.30777 -0.28410 -0.27137 -0.24348 -0.23922 -0.23000 -0.08593 -0.06121 -0.05397 -0.03076 0.01353 0.04332 0.08238 0.10359 0.12187 0.13347 0.14268 0.15784 0.19147 0.20219 0.22671 0.24390 0.24588 0.26323 0.27236 0.29084 0.31380 0.32530 0.34075 0.34925 0.35888 0.35916 0.36380 0.38285 0.39078 0.41400 0.41671 0.43380 0.45960 0.46527 0.47797 0.50727 0.53330 0.54690 0.55569 0.58873 0.60096 0.61284 0.62504 0.63888 0.66940 0.68534 0.71519 0.75399 0.76642 0.77443 0.82814 0.87328 0.90858 0.93848 0.97578 1.00421 1.03078 1.08946 1.13457 1.23192 1.26554 1.35048 1.44810 5.07684 5.08207 5.16940 5.86072 5.89206 5.89332 7.38826 8.84754 22.26210 22.44288 22.50635 22.53369 22.62960 22.65547 22.76987 31.48404 191.63161 217.76356 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 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 -100.71880 -88.10872 -14.05602 -10.01323 -9.97988 -9.97560 -9.92962 -9.92841 -9.92511 -9.92447 -9.19989 -7.71133 -7.02529 -7.01177 -7.01110 -5.73427 -5.72662 -5.72324 -0.95791 -0.84413 -0.79112 -0.75312 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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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74382 1.22404 0.97439 1.00986 1.08914 0.92337 1.79436 1.79210 1.80245 0.22750 0.22762 0.22744 0.82237 0.79438 0.91872 0.75939 0.71004 0.95697 0.74107 1.22730 0.97813 1.00775 1.10067 0.81439 1.79624 1.80481 1.79464 0.21186 0.20993 0.21218 0.66304 0.77977 0.64236 0.53388 0.79836 0.48231 1.15944 0.83060 0.87114 0.67391 0.96050 1.02417 1.05972 -0.11532 0.24171 0.19622 1.17432 0.81400 0.76463 0.35411 0.82442 0.95987 0.82166 -0.17361 -0.13823 0.16911 1.17430 0.81402 0.74852 0.52541 0.89344 0.94011 0.81744 0.01961 0.21481 0.21213 1.17432 0.81407 0.75154 0.52908 0.92601 0.91558 0.80279 0.13794 0.12690 0.21890 1.17436 0.81399 0.75477 0.59086 0.88170 0.87187 0.84902 -0.00153 -0.03974 0.22270 1.17439 0.81413 0.75871 0.49786 0.90526 0.94059 0.77661 -0.02964 0.12458 0.21595 1.17434 0.81409 0.75256 0.51197 0.93980 0.89676 0.80068 0.17231 -0.04432 0.21100 1.17459 0.81381 0.80912 0.58766 0.86802 0.83113 0.86229 0.11722 0.20063 0.21779 0.51195 0.21473 0.51568 0.22631 0.51801 0.23844 0.51526 0.22575 -0.7660 -1.6126 -0.3299 1.8155 -74.4204 -66.4543 -74.1621 2.6064 1.7053 2.1849 -2.7415 5.2246 -2.4831 2.6064 1.7053 2.1849 -28.3076 -61.3142 25.2274 -5.7849 -28.2990 5.2762 -5.2365 -14.2486 8.5096 -3.3080 -2352.3182 -612.5003 -228.6957 70.9545 86.6242 52.0048 29.1876 58.2454 13.3085 -495.1072 -427.9394 -149.7592 10.3460 31.6754 20.7160 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.59959999999995 AuxInfo=1/0/N:8,9,6,5,10,7,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,9.2,10.1/rA:14ClS1N2C3C3C3C3C3C3C2HHHH/rB:;;s3;s4;s4;s1s5;s6;s7s8;s2s3;s5;s6;s8;s9;/rC:;;;;;;;;;;;;;; 0.000000 7.741911 0.000000 5.198721 2.835281 0.000000 4.103624 4.213240 1.377967 0.000000 2.779299 5.069966 2.421488 1.423861 0.000000 4.630273 5.078892 2.427541 1.423049 2.468917 0.000000 1.821284 6.434923 3.688650 2.429133 1.404268 2.808989 0.000000 4.102671 6.451787 3.705952 2.446086 2.834132 1.409004 2.423227 0.000000 2.791542 7.053604 4.218337 2.840371 2.467382 2.459147 1.409280 1.414871 0.000000 6.250840 1.627967 1.207314 2.585275 3.513664 3.521806 4.845450 4.862737 5.425641 0.000000 2.917705 4.882763 2.666899 2.188442 1.092760 3.459415 2.182480 3.926891 3.458115 3.502679 0.000000 5.723841 4.884009 2.663248 2.179702 3.454799 1.093641 3.902572 2.184631 3.453903 3.502291 4.356792 0.000000 4.963004 7.218523 4.592402 3.437976 3.928726 2.169402 3.416247 1.094598 2.171627 5.686287 5.021486 2.514136 0.000000 2.923537 8.146709 5.311452 3.933497 3.452858 3.453034 2.179866 2.190283 1.093169 6.518751 4.355173 4.363672 2.516252 0.000000 2.1915479 0.3891202 0.3304479 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= 120 120 120 120 120 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 2926 NPrTT= 14416 LenC2= 2619 LenP2D= 9069. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 8.78D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 119 119 119 119 119 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -1181.20564696600 -1181.14748983926 0.058157126738 -1181.26952614341 -0.122036304153 -1181.31420033078 -0.044674187363 -1181.36492867098 -0.050728340206 -1181.37280477561 -0.007876104629 -1181.37346672325 -0.000661947636 -1181.37355273858 -0.000086015329 -1181.37355751615 -0.000004777568 -1181.37361169459 -0.000054178440 -1181.37361132921 0.000000365381 -1181.37361186420 -0.000000534994 -1181.37361193458 -0.000000070380 -1181.37361194541 -0.000000010831 -1181.37361195047 -0.000000005064 -1181.37361195075 -0.000000000274 -1181.37361195074 0.000000000005 -1181.37361195075 -0.000000000007 -1181.37361195 18 1.178312509255e+03 -3.962698293764e+03 1.017063197706e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31077819. IVT= 66194 IEndB= 66194 NGot= 402653184 MDV= 372551866 LenX= 372551866 LenY= 372536049 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.01363606e-01 -6.34458224e-01 -1.29778275e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 17 16 7 6 6 6 6 6 6 6 1 1 1 1 -0.028627471 0.033226197 -0.002257593 0.012233049 0.004290209 -0.011129590 -0.050842029 -0.020143623 0.069502609 -0.044306878 -0.013742013 0.012900838 0.001142036 0.016263351 0.004548364 0.006502811 -0.016133553 -0.000496493 0.021219812 -0.024997598 0.000971310 -0.000160441 -0.003504949 -0.001342963 -0.015778302 -0.005620717 -0.005960322 0.099613007 0.032479162 -0.067463326 0.001230775 0.004037441 0.001926013 0.005044044 -0.002451845 0.001791835 -0.001701897 -0.004890395 -0.001644561 -0.005568518 0.001188334 -0.001346121 0.099613007 0.026728211 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1181.41671643035 -1181.41677493093 -0.000058500583 -1181.41677213699 0.000002793945 -1181.41677598549 -0.000003848506 -1181.41677598532 0.000000000173 -1181.41677602947 -0.000000044149 -1181.41677603161 -0.000000002136 -1181.41677603174 -0.000000000130 -1181.41677603173 0.000000000009 -1181.41677603173 -0.000000000003 -1181.41677603 10 1.177490048071e+03 -3.905134182562e+03 9.888011246048e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31077819. IVT= 66194 IEndB= 66194 NGot= 402653184 MDV= 372551866 LenX= 372551866 LenY= 372536049 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= 7750 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 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 -100.717525 -88.092132 -14.062667 -10.014313 -9.999530 -9.989332 -9.944251 -9.941659 -9.940114 -9.939566 -9.196529 -7.693668 -7.022401 -7.008526 -7.008122 -5.717540 -5.707267 -5.706716 -0.913981 -0.830350 -0.786373 -0.744065 -0.710349 -0.694696 -0.632089 -0.578743 -0.526362 -0.477358 -0.458992 -0.421964 -0.411400 -0.407948 -0.398979 -0.374763 -0.362590 -0.360562 -0.340915 -0.308797 -0.283300 -0.274266 -0.244498 -0.231575 -0.218304 -0.091305 -0.068925 -0.043571 -0.025553 -0.005662 0.030348 0.080032 0.090007 0.110891 0.118254 0.126968 0.144538 0.168486 0.187904 0.227829 0.232903 0.242605 0.269082 0.270334 0.281113 0.283648 0.310837 0.329877 0.331455 0.344198 0.354193 0.361114 0.373034 0.374792 0.388705 0.395611 0.404844 0.449499 0.452742 0.464791 0.507652 0.557060 0.561448 0.571916 0.579659 0.590354 0.608606 0.641095 0.643225 0.661194 0.691789 0.703817 0.755230 0.794447 0.835594 0.858322 0.884055 0.894684 0.938689 0.962779 1.019792 1.070980 1.122892 1.193745 1.223227 1.251832 1.322951 1.420661 5.095031 5.096484 5.172840 5.860968 5.893823 5.894323 7.394086 8.798073 22.247612 22.379231 22.485061 22.517303 22.605560 22.634566 22.733111 31.465852 191.632890 217.698901 137.016875 121.096044 22.041782 15.954328 15.957764 15.956541 15.953883 15.955935 15.955080 15.954922 21.398102 18.391817 20.478944 20.497608 20.497706 17.449387 17.467509 17.468171 2.144104 1.871677 2.310458 1.990220 2.069334 2.074726 1.769262 1.558704 1.683252 1.255969 1.381125 1.482385 1.254067 1.610511 2.278950 1.478646 1.224819 1.485112 1.565641 1.686105 2.399357 1.345016 1.715955 1.901556 1.715674 1.600818 1.491388 2.222999 2.506705 1.936929 2.641835 1.888647 1.400049 1.188329 1.119800 1.315870 1.105903 2.136882 1.112817 1.301085 1.208381 1.310357 1.199026 1.278065 1.401872 1.854021 1.358904 2.115711 1.413371 1.435501 2.015019 1.473845 1.510420 2.271755 1.739579 2.433328 1.556023 2.411900 1.463891 2.246661 2.481849 2.458877 2.635190 2.260140 2.419919 3.277785 2.288636 2.560125 3.015296 2.861401 2.889313 2.711635 2.816906 2.464792 4.060600 2.736493 3.253956 2.936746 2.984032 3.050081 3.107187 3.280746 2.858697 2.707811 2.943858 2.746334 3.725506 3.014487 13.847040 13.846630 13.934459 16.518413 16.517701 16.577012 29.732878 34.858583 57.409653 57.401942 57.406491 57.405607 57.393681 57.396653 57.381638 80.068560 495.179602 561.924626 1.177490048071D+03 PT570.900S 2017-06-10T10:08:17.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl S N C C C C C C C H H H H 0.002058 0.201284 0.097898 0.429709 -0.359793 -0.397139 -0.117997 -0.178452 -0.229192 -0.482251 0.273315 0.258010 0.243554 0.258994 0.00000 -9.98933 -9.94425 -9.94166 -9.94011 -9.93957 -9.19653 -7.69367 -7.02240 -7.00853 -7.00812 -5.71754 -5.70727 -5.70672 -0.91398 -0.83035 -0.78637 -0.74407 -0.71035 -0.69470 -0.63209 -0.57874 -0.52636 -0.47736 -0.45899 -0.42196 -0.41140 -0.40795 -0.39898 -0.37476 -0.36259 -0.36056 -0.34092 -0.30880 -0.28330 -0.27427 -0.24450 -0.23157 -0.21830 -0.09131 -0.06892 -0.04357 -0.02555 -0.00566 0.03035 0.08003 0.09001 0.11089 0.11825 0.12697 0.14454 0.16849 0.18790 0.22783 0.23290 0.24260 0.26908 0.27033 0.28111 0.28365 0.31084 0.32988 0.33146 0.34420 0.35419 0.36111 0.37303 0.37479 0.38870 0.39561 0.40484 0.44950 0.45274 0.46479 0.50765 0.55706 0.56145 0.57192 0.57966 0.59035 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-0.01134 0.00007 -0.01627 -0.00001 -0.00002 0.00131 -0.00007 -0.00003 -0.00001 -0.10090 -0.21574 0.00096 -0.00170 -0.00165 -0.43864 -0.33612 -0.38802 0.57587 0.29316 0.57339 0.43454 0.49586 0.00186 -1.11843 -1.08702 0.00069 0.69996 -0.06534 -0.00312 -0.86558 -0.00377 2.17571 0.87107 -0.19196 0.02791 -0.83209 1.02049 -0.27210 -0.00270 0.21241 0.00103 -0.65135 0.07863 -0.58217 -0.00656 2.66309 -0.93565 2.33072 0.14912 0.00547 0.23175 1.16896 0.00607 0.55416 0.80774 -0.12855 0.17463 0.01063 0.28095 0.07290 0.62092 -1.96295 1.18502 0.77267 0.82674 3.02882 -2.16046 0.86992 0.06250 -2.65222 0.00017 -0.00417 0.03302 0.00003 -0.08960 -0.06792 -0.05068 -0.25886 -0.07219 0.02250 -0.15337 -0.08378 -0.02741 0.03240 0.06655 -0.05268 -0.00626 -0.05329 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74384 1.22401 0.97469 1.01024 1.08977 0.92965 1.79324 1.79180 1.80240 0.22797 0.22809 0.22783 0.80319 0.78472 0.91354 0.77692 0.75029 0.97582 0.74108 1.22730 0.97823 1.00785 1.09949 0.81765 1.78877 1.80319 1.80300 0.21349 0.21042 0.21051 0.56502 0.75516 0.75124 0.28624 0.79008 0.80086 1.15903 0.83122 0.83677 0.51227 1.01499 1.07290 1.04773 -0.40806 0.30279 0.33014 1.17434 0.81425 0.76498 0.27296 0.80849 0.94749 0.83894 -0.12578 -0.21110 0.20055 1.17435 0.81405 0.75286 0.54415 0.89462 0.94178 0.78960 0.02835 0.20600 0.22526 1.17438 0.81410 0.75493 0.54552 0.93453 0.90670 0.77537 0.12910 0.12243 0.23672 1.17451 0.81398 0.75324 0.62394 0.86180 0.84900 0.82172 -0.04854 -0.06191 0.24574 1.17442 0.81416 0.75879 0.51178 0.91111 0.93977 0.75240 -0.05503 0.11864 0.23747 1.17438 0.81412 0.75416 0.53354 0.95268 0.88848 0.77400 0.16528 -0.03776 0.22360 1.17452 0.81433 0.79715 0.77247 0.98341 0.77926 0.78905 0.22251 0.21746 0.21324 0.50793 0.20960 0.51173 0.22679 0.51373 0.24365 0.51034 0.22614 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl S N C C C C C C C H H H H -0.048000 0.150437 0.300231 0.514907 -0.371023 -0.393767 -0.033477 -0.163507 -0.242485 -0.763405 0.282470 0.261488 0.242615 0.263517 0.00000 -7.51694971e-01 -8.70088856e-01 -1.24202912e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9106 -2.2115 -0.3157 2.9396 -81.9888 -66.1733 -74.1215 2.6270 0.1232 1.0444 -7.8943 7.9212 -0.0269 2.6270 0.1232 1.0444 -90.9211 -66.3623 -7.2345 -16.4881 -40.5269 -6.9532 -11.0042 -15.9377 -4.8791 -1.3445 -3371.2037 -631.4885 -94.6754 21.2180 -40.5018 9.4652 -26.9020 -42.7108 -39.2135 -650.4265 -570.0570 -136.1398 -9.2747 -11.4972 -2.1136 0 -1181.416776 6.16E-9 1.452E-4 -5.8691998,5.8892337,-0.0200339,1.9531299,0.0915741,0.7764607 C01 [X(C7H4Cl1N1S1)] -0.751695 -0.8700889 -0.1242029 @ -0.000094513 0.000101712 0.000009828 -0.000016583 -0.000029224 0.000006494 0.000052740 -0.000148525 -0.000166639 -0.000610521 -0.000082881 0.000039318 -0.000038054 0.000025603 -0.000023566 -0.000017096 -0.000014899 0.000002837 0.000160208 -0.000127758 -0.000001186 -0.000003126 0.000034866 0.000000767 -0.000003768 -0.000041831 0.000001416 0.000549519 0.000261327 0.000107364 0.000019195 0.000001388 0.000003691 0.000019094 0.000008992 0.000006773 -0.000012640 -0.000004734 0.000011173 -0.000004456 0.000015965 0.000001731 165.59959999999995 AuxInfo=1/0/N:8,9,6,5,10,7,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,9.2,10.1/rA:14ClS1N2C3C3C3C3C3C3C2HHHH/rB:;;s3;s4;s4;s1s5;s6;s7s8;s2s3;s5;s6;s8;s9;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000075449 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C7H4ClNS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 165.59959999999995 0 1 AuxInfo=1/0/N:8,9,6,5,10,7,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,9.2,10.1/rA:14ClS1N2C3C3C3C3C3C3C2HHHH/rB:;;s3;s4;s4;s1s5;s6;s7s8;s2s3;s5;s6;s8;s9;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-571.inp" -scrdir="/scratch/" chk=000075449-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 000075449 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 32 14 12 12 12 12 12 12 12 1 1 1 1 34.9688527 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 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 (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| 0.000646 0.000150 0.082593 0.019090 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.355090e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 557.4262183732 124 280 124 43 43 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.59959999999995 AuxInfo=1/0/N:8,9,6,5,10,7,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,9.2,10.1/rA:14ClS1N2C3C3C3C3C3C3C2HHHH/rB:;;s3;s4;s4;s1s5;s6;s7s8;s2s3;s5;s6;s8;s9;/rC:;;;;;;;;;;;;;; 0.000000 7.741911 0.000000 5.198722 2.835280 0.000000 4.103624 4.213240 1.377967 0.000000 2.779299 5.069966 2.421489 1.423861 0.000000 4.630273 5.078892 2.427541 1.423049 2.468917 0.000000 1.821284 6.434923 3.688650 2.429133 1.404268 2.808990 0.000000 4.102671 6.451787 3.705952 2.446086 2.834132 1.409004 2.423227 0.000000 2.791542 7.053604 4.218337 2.840372 2.467382 2.459148 1.409280 1.414871 0.000000 6.250840 1.627967 1.207314 2.585275 3.513664 3.521806 4.845450 4.862737 5.425642 0.000000 2.917705 4.882763 2.666900 2.188442 1.092760 3.459415 2.182480 3.926891 3.458115 3.502679 0.000000 5.723841 4.884010 2.663248 2.179702 3.454800 1.093641 3.902572 2.184631 3.453904 3.502291 4.356793 0.000000 4.963004 7.218523 4.592401 3.437976 3.928726 2.169402 3.416246 1.094597 2.171626 5.686287 5.021485 2.514135 0.000000 2.923537 8.146710 5.311453 3.933498 3.452858 3.453035 2.179867 2.190283 1.093169 6.518751 4.355173 4.363672 2.516252 0.000000 C7H4ClNS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.59959999999995 AuxInfo=1/0/N:8,9,6,5,10,7,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,9.2,10.1/rA:14ClS1N2C3C3C3C3C3C3C2HHHH/rB:;;s3;s4;s4;s1s5;s6;s7s8;s2s3;s5;s6;s8;s9;/rC:;;;;;;;;;;;;;; 2.1915479 0.3891202 0.3304479 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= 2926 NPrTT= 14416 LenC2= 2619 LenP2D= 9069. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 8.78D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 119 119 119 119 119 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -1181.28446829867 -1181.26251158386 0.021956714804 -1181.34395226748 -0.081440683616 -1181.12901477702 0.214937490460 -1181.39985827015 -0.270843493127 -1181.41538955227 -0.015531282121 -1181.41672154254 -0.001331990268 -1181.41681205624 -0.000090513707 -1181.41681453749 -0.000002481244 -1181.41681914535 -0.000004607862 -1181.41679323162 0.000025913727 -1181.41679302147 0.000000210149 -1181.41679304655 -0.000000025080 -1181.41679334953 -0.000000302974 -1181.41679338102 -0.000000031495 -1181.41679338139 -0.000000000369 -1181.41679338150 -0.000000000107 -1181.41679338149 0.000000000010 -1181.41679338 18 1.177489811324e+03 -3.905133604430e+03 9.888007813519e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31078019. IVT= 66394 IEndB= 66394 NGot= 402653184 MDV= 372551666 LenX= 372551666 LenY= 372535849 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= 7750 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 402652916 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31034738. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 7.74D-15 2.22D-09 XBig12= 7.12D+02 2.13D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 7.74D-15 2.22D-09 XBig12= 3.19D+02 5.14D+00. 42 vectors produced by pass 2 Test12= 7.74D-15 2.22D-09 XBig12= 2.33D+00 2.29D-01. 42 vectors produced by pass 3 Test12= 7.74D-15 2.22D-09 XBig12= 3.98D-03 1.50D-02. 40 vectors produced by pass 4 Test12= 7.74D-15 2.22D-09 XBig12= 3.52D-06 4.12D-04. 11 vectors produced by pass 5 Test12= 7.74D-15 2.22D-09 XBig12= 2.56D-09 9.24D-06. 2 vectors produced by pass 6 Test12= 7.74D-15 2.22D-09 XBig12= 2.88D-13 7.76D-08. 1 vectors produced by pass 7 Test12= 7.74D-15 2.22D-09 XBig12= 3.11D-16 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 222 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.767 15.353 101.554 0.048 -0.008 38.151 480.813 53.715 204.561 0.271 0.021 52.350 (Enter /mnt/data/applications/G09/g09/l716.exe) PT292.900S 2017-06-10T10:09:39.000+02:00 -100.71753 -88.09214 -14.06266 -10.01431 -9.99954 -9.98934 -9.94426 -9.94167 -9.94012 -9.93958 -9.19653 -7.69367 -7.02240 -7.00853 -7.00813 -5.71754 -5.70727 -5.70672 -0.91398 -0.83036 -0.78638 -0.74407 -0.71035 -0.69470 -0.63209 -0.57875 -0.52637 -0.47737 -0.45900 -0.42197 -0.41140 -0.40795 -0.39898 -0.37476 -0.36260 -0.36057 -0.34092 -0.30880 -0.28330 -0.27427 -0.24450 -0.23157 -0.21830 -0.09131 -0.06893 -0.04357 -0.02556 -0.00567 0.03035 0.08003 0.08999 0.11089 0.11824 0.12696 0.14452 0.16847 0.18790 0.22782 0.23280 0.24259 0.26907 0.27026 0.28112 0.28364 0.31084 0.32986 0.33146 0.34408 0.35410 0.36112 0.37301 0.37480 0.38859 0.39565 0.40484 0.44949 0.45273 0.46479 0.50765 0.55709 0.56145 0.57193 0.57970 0.59035 0.60866 0.64108 0.64322 0.66121 0.69179 0.70384 0.75523 0.79444 0.83559 0.85831 0.88403 0.89466 0.93868 0.96276 1.01986 1.07092 1.12286 1.19371 1.22321 1.25180 1.32293 1.42066 5.09505 5.09649 5.17282 5.86103 5.89385 5.89433 7.39408 8.79807 22.24760 22.37923 22.48505 22.51729 22.60555 22.63455 22.73310 31.46586 191.63289 217.69890 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl S N C C C C C C C H H H H -0.048004 0.150418 0.300252 0.514826 -0.371047 -0.393745 -0.033457 -0.163545 -0.242473 -0.763426 0.282507 0.261510 0.242654 0.263530 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl S N C C C C C C C -0.048004 0.150418 0.300252 0.514826 -0.088539 -0.132235 -0.033457 0.079109 0.021056 -0.763426 0.00000 7.32303361e-01 8.95176595e-01 -8.26776737e-05 2.18766891e+02 1.53528304e+01 1.01553531e+02 4.75193138e-02 -8.41496719e-03 3.81513625e+01 -2.8781 -0.0019 -0.0015 0.0016 5.1870 8.6174 24.7418 68.6804 177.1728 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 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 24.6076 68.6348 177.1722 224.2873 249.4543 347.4544 377.7370 400.4436 419.6870 441.7829 453.3791 567.9206 646.7200 679.4735 718.6565 787.2766 881.2124 901.3878 937.0582 977.1934 979.5609 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