Gaussian 09 GINC-KIMIK2025 CBGUSER 000080184 EM64L-G09RevD.01 12-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 207.54689999999994 0 1 AuxInfo=1/0/N:11,10,9,8,14,7,6,13,12,1,5,3,4,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,11.1,13.1/rA:21ClOOO1O1C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s2;s6;s6;s7;s8;s9s10;s3s4s7;s2s5;s1s13;s8;s9;s10;s11;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24079.inp" -scrdir="/scratch/" chk=000080184.chk nprocshared=4 mem=7GB #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 000080184 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 2 3 3 4 5 6 6 7 7 8 8 9 9 10 10 11 13 14 14 14 6 13 12 21 12 13 7 8 9 12 10 15 11 16 11 17 18 14 19 20 1.7716 1.363 1.409 1.3605 0.981 1.2342 1.2234 1.3949 1.3948 1.3949 1.4563 1.3948 1.0867 1.3949 1.0869 1.395 1.0861 1.086 1.5058 1.0925 1.0926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 6 12 2 2 7 6 6 9 6 6 10 7 7 11 8 8 11 9 9 10 3 3 4 2 2 5 1 1 1 13 13 19 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 13 21 7 8 8 9 12 12 10 15 15 11 16 16 11 17 17 10 18 18 4 7 7 5 14 14 13 19 20 19 20 20 114.272 111.8445 120.8649 119.1351 120.0 120.0046 120.8782 119.1172 119.9974 120.4211 119.5814 119.999 121.7538 118.2423 120.0061 119.9965 119.9974 119.993 120.034 119.9728 122.254 112.398 125.3479 124.957 108.8577 126.1853 110.0799 108.1113 108.2137 109.7758 109.7872 110.8412 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 13 13 6 6 21 21 2 2 8 8 2 2 7 7 6 6 12 12 6 6 9 9 6 6 15 15 7 7 16 16 8 8 17 17 2 2 2 5 5 5 2 2 2 2 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 6 6 13 13 12 12 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 7 8 5 14 4 7 9 12 9 12 10 15 10 15 11 16 11 16 3 4 3 4 11 17 11 17 10 18 10 18 9 18 9 18 1 19 20 1 19 20 90.0758 -89.9927 -0.0162 179.9951 -0.0176 -179.9451 179.9459 0.0208 0.0149 -179.9102 -179.9277 -0.0069 0.0044 179.9252 -0.0165 -179.1927 179.9099 0.7337 -150.1448 29.9304 29.9295 -149.9953 -0.0221 179.9408 -179.9436 0.0193 -0.0012 -179.8096 179.2036 -0.6048 0.0205 179.8291 -179.9424 -0.1338 178.8995 60.0076 -62.0758 -1.089 -119.9809 117.9358 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 103 126 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 21 21 21 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= 5253 NPrTT= 26879 LenC2= 4787 LenP2D= 16281. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 6.46D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00730 0.01845 0.02014 0.02043 0.02143 0.02155 0.02157 0.02157 0.02164 0.02208 0.02226 0.02264 0.04294 0.04848 0.06789 0.07277 0.07638 0.14720 0.15744 0.15997 0.16001 0.16008 0.16084 0.16525 0.20523 0.21884 0.22188 0.22943 0.23409 0.24601 0.24915 0.25132 0.25512 0.26942 0.28406 0.32502 0.34478 0.34624 0.35166 0.35223 0.35269 0.35367 0.36087 0.38011 0.40658 0.42367 0.44542 0.46088 0.46533 0.47094 0.49923 0.50822 0.51168 0.55439 0.89086 0.94418 RFO step: Lambda=-7.82219806D-07. 1 2 3 0.00177078 0.00000237 0.00000000 0.00000181 0.00000079 0.00000079 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 3.51369 2.68486 2.70976 2.64992 1.87967 2.37601 2.33111 2.69388 2.65963 2.68773 2.80852 2.66620 2.06692 2.65965 2.06507 2.67420 2.06939 2.06817 2.86249 2.08077 2.07522 2.08086 1.89420 2.13042 2.03594 2.11488 2.06001 2.12562 2.09719 2.09054 2.07124 2.12139 2.11319 2.06194 2.10804 2.09581 2.08764 2.09972 2.09187 2.09306 2.09826 2.10611 1.95706 2.21995 2.16138 1.85445 2.26735 1.95979 1.87841 1.88444 1.87914 1.93592 1.92557 1.16335 -2.04471 0.29540 -2.84431 -0.02080 3.13159 3.08376 -0.02875 0.01161 -3.10091 -3.08205 0.06312 -0.00629 3.13888 -0.00699 3.13923 3.10601 -0.03095 3.11640 -0.01353 0.00450 -3.12543 -0.00389 -3.13881 3.13402 -0.00090 -0.00286 3.14108 3.13398 -0.00526 0.00842 -3.13553 -3.13989 -0.00066 -2.73252 1.48607 -0.62229 0.41111 -1.65348 2.52134 0.00010 0.00012 -0.00024 0.00015 -0.00007 -0.00022 0.00008 -0.00003 -0.00004 -0.00001 -0.00013 -0.00004 -0.00002 -0.00005 -0.00002 -0.00003 -0.00002 -0.00001 0.00001 -0.00008 -0.00001 -0.00017 -0.00001 0.00010 -0.00012 0.00002 -0.00003 0.00009 -0.00007 0.00000 0.00002 -0.00002 0.00001 0.00004 -0.00005 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00004 -0.00001 0.00006 0.00004 0.00014 -0.00019 -0.00001 -0.00004 -0.00004 0.00005 0.00002 0.00003 -0.00005 -0.00004 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00003 -0.00004 -0.00001 0.00002 -0.00006 0.00045 0.00015 -0.00036 0.00029 -0.00009 -0.00018 0.00006 -0.00018 0.00005 0.00006 -0.00028 -0.00001 -0.00003 0.00001 -0.00003 -0.00003 -0.00002 0.00000 0.00004 -0.00012 -0.00004 -0.00056 0.00000 0.00000 -0.00006 0.00009 -0.00007 -0.00006 0.00012 0.00000 0.00008 -0.00007 0.00000 0.00016 -0.00016 -0.00008 0.00010 -0.00002 0.00006 0.00000 -0.00006 -0.00001 0.00011 -0.00013 0.00013 0.00062 -0.00075 -0.00022 -0.00036 -0.00032 0.00056 -0.00003 0.00037 -0.00096 -0.00041 -0.00071 -0.00019 -0.00074 0.00048 0.00073 0.00103 0.00016 0.00046 -0.00067 -0.00064 -0.00012 -0.00009 -0.00002 -0.00007 -0.00032 -0.00037 0.00092 0.00223 0.00123 0.00254 -0.00006 -0.00003 -0.00008 -0.00006 -0.00016 -0.00003 -0.00010 0.00002 0.00019 0.00007 0.00017 0.00004 0.00096 0.00116 0.00037 0.00151 0.00172 0.00093 0.00072 0.00057 -0.00062 0.00050 -0.00002 -0.00019 0.00016 0.00001 -0.00017 0.00001 -0.00021 -0.00004 -0.00003 -0.00013 -0.00002 -0.00003 -0.00003 -0.00002 0.00005 -0.00018 0.00001 -0.00022 -0.00036 0.00044 -0.00067 0.00019 -0.00019 0.00051 -0.00034 -0.00008 0.00002 0.00005 0.00005 0.00001 -0.00006 -0.00003 0.00006 -0.00003 0.00005 -0.00004 -0.00001 -0.00021 -0.00028 0.00049 0.00018 0.00030 -0.00047 -0.00025 -0.00039 -0.00056 0.00042 0.00034 0.00045 -0.00180 -0.00239 0.00145 0.00014 0.00012 -0.00048 0.00003 0.00070 0.00068 0.00135 -0.00004 0.00014 -0.00062 -0.00044 -0.00025 0.00009 -0.00090 -0.00055 -0.00087 -0.00152 -0.00019 -0.00084 0.00011 0.00017 -0.00007 -0.00002 -0.00023 -0.00006 -0.00058 -0.00041 0.00030 0.00013 0.00025 0.00008 0.00010 0.00046 -0.00056 -0.00132 -0.00096 -0.00198 0.00116 0.00072 -0.00098 0.00079 -0.00012 -0.00037 0.00023 -0.00018 -0.00012 0.00007 -0.00049 -0.00005 -0.00007 -0.00012 -0.00005 -0.00005 -0.00006 -0.00002 0.00009 -0.00030 -0.00003 -0.00078 -0.00036 0.00044 -0.00073 0.00028 -0.00026 0.00045 -0.00022 -0.00008 0.00010 -0.00002 0.00005 0.00017 -0.00022 -0.00011 0.00016 -0.00005 0.00011 -0.00004 -0.00007 -0.00021 -0.00016 0.00036 0.00031 0.00092 -0.00122 -0.00047 -0.00075 -0.00089 0.00098 0.00031 0.00082 -0.00276 -0.00279 0.00074 -0.00006 -0.00061 0.00000 0.00076 0.00174 0.00084 0.00181 -0.00071 -0.00051 -0.00074 -0.00053 -0.00027 0.00002 -0.00121 -0.00092 0.00005 0.00071 0.00104 0.00170 0.00006 0.00014 -0.00015 -0.00007 -0.00039 -0.00009 -0.00068 -0.00039 0.00050 0.00020 0.00042 0.00012 0.00105 0.00163 -0.00018 0.00019 0.00076 -0.00105 3.51485 2.68559 2.70878 2.65071 1.87955 2.37564 2.33133 2.69370 2.65952 2.68780 2.80803 2.66616 2.06686 2.65953 2.06503 2.67415 2.06933 2.06815 2.86258 2.08048 2.07520 2.08007 1.89383 2.13086 2.03521 2.11516 2.05976 2.12607 2.09697 2.09046 2.07134 2.12137 2.11324 2.06211 2.10782 2.09570 2.08780 2.09967 2.09197 2.09302 2.09819 2.10590 1.95690 2.22031 2.16169 1.85536 2.26613 1.95932 1.87766 1.88355 1.88012 1.93623 1.92638 1.16059 -2.04750 0.29614 -2.84437 -0.02142 3.13159 3.08453 -0.02701 0.01244 -3.09910 -3.08276 0.06262 -0.00703 3.13835 -0.00726 3.13925 3.10480 -0.03187 3.11645 -0.01282 0.00554 -3.12373 -0.00383 -3.13867 3.13387 -0.00097 -0.00325 3.14099 3.13329 -0.00565 0.00892 -3.13533 -3.13947 -0.00054 -2.73146 1.48770 -0.62247 0.41130 -1.65272 2.52029 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000245 0.000062 0.006248 0.001770 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.091503e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 2 3 3 4 5 6 6 7 7 8 8 9 9 10 10 11 13 14 14 14 6 13 12 21 12 13 7 8 9 12 10 15 11 16 11 17 18 14 19 20 1.8594 1.4208 1.4339 1.4023 0.9947 1.2573 1.2336 1.4255 1.4074 1.4223 1.4862 1.4109 1.0938 1.4074 1.0928 1.4151 1.0951 1.0944 1.5148 1.1011 1.0982 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 6 12 2 2 7 6 6 9 6 6 10 7 7 11 8 8 11 9 9 10 3 3 4 2 2 5 1 1 1 13 13 19 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 13 21 7 8 8 9 12 12 10 15 15 11 16 16 11 17 17 10 18 18 4 7 7 5 14 14 13 19 20 19 20 20 119.2243 108.5295 122.0638 116.6506 121.1736 118.03 121.7891 120.1599 119.7794 118.6736 121.5467 121.0771 118.1405 120.7819 120.0809 119.613 120.305 119.8551 119.9233 120.2215 120.6715 112.1313 127.1939 123.8382 106.2519 129.9098 112.2876 107.6249 107.9704 107.6667 110.9199 110.3269 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 13 13 6 6 21 21 2 2 8 8 2 2 7 7 6 6 12 12 6 6 9 9 6 6 15 15 7 7 16 16 8 8 17 17 2 2 2 5 5 2 2 2 2 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 6 6 13 13 12 12 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 7 8 5 14 4 7 9 12 9 12 10 15 10 15 11 16 11 16 3 4 3 4 11 17 11 17 10 18 10 18 9 18 9 18 1 19 20 1 19 66.655 -117.1533 16.9251 -162.967 -1.1918 179.4271 176.6866 -1.6473 0.665 -177.6689 -176.5884 3.6168 -0.3604 179.8448 -0.4006 179.8648 177.9615 -1.7732 178.5568 -0.775 0.2577 -179.074 -0.2227 -179.8403 179.5661 -0.0516 -0.164 179.9708 179.5637 -0.3016 0.4825 -179.6526 -179.9025 -0.0377 -156.5617 85.1458 -35.6546 23.5552 -94.7374 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.54689999999994 AuxInfo=1/0/N:11,10,9,8,14,7,6,13,12,1,5,3,4,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,11.1,13.1/rA:21ClOOO1O1C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s2;s6;s6;s7;s8;s9s10;s3s4s7;s2s5;s1s13;s8;s9;s10;s11;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.947813 0.000000 6.376718 4.092222 0.000000 5.234449 2.757062 2.273028 0.000000 2.916043 2.336097 4.370714 3.923987 0.000000 5.018648 1.362977 3.587109 2.947589 2.680984 0.000000 5.751664 2.398797 2.341356 2.392476 3.320247 1.394917 0.000000 5.737479 2.377908 4.714075 4.320736 3.304680 1.394827 2.415989 0.000000 6.979037 3.667133 2.729728 3.569396 4.311907 2.416090 1.394878 2.789866 0.000000 6.967439 3.653392 4.918553 5.067984 4.300059 2.415892 2.789651 1.394840 2.416037 0.000000 7.512654 4.152718 4.099586 4.766696 4.725080 2.789845 2.415976 2.416175 1.394865 1.395033 0.000000 5.605451 2.842678 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3.991344 4.367619 5.187414 5.787925 6.419205 6.672189 3.754856 2.125860 1.101097 5.324520 6.336077 7.348490 7.739123 0.000000 2.433752 2.445451 6.063164 3.890460 3.287556 3.866070 4.773431 4.674101 6.137378 6.056721 6.680199 4.703257 2.165268 1.098161 4.444736 6.921680 6.804400 7.773796 1.805120 0.000000 6.789992 4.865615 0.994677 2.363905 4.898802 4.485179 3.251459 5.709254 3.721768 5.974098 5.128669 1.960175 4.897585 5.541528 6.630332 3.280420 7.048611 5.742412 4.909365 6.252246 0.000000 1.1006958 0.3590190 0.2897708 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= 158 158 158 158 158 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 5253 NPrTT= 26879 LenC2= 4767 LenP2D= 16174. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 6.88D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 157 157 157 157 157 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1106.93747526014 -1106.79731045049 0.140164809646 -1107.10420060884 -0.306890158347 -1107.10153600140 0.002664607439 -1107.20034183931 -0.098805837907 -1107.22850953983 -0.028167700520 -1107.22926989342 -0.000760353596 -1107.22964966547 -0.000379772044 -1107.22967803510 -0.000028369635 -1107.22968029785 -0.000002262749 -1107.22973034894 -0.000050051091 -1107.22973053798 -0.000000189042 -1107.22973049559 0.000000042395 -1107.22973062241 -0.000000126823 -1107.22973063646 -0.000000014046 -1107.22973063706 -0.000000000603 -1107.22973063712 -0.000000000057 -1107.22973063712 -0.000000000006 -1107.22973063712 0.000000000004 -1107.22973064 19 1.103992501549e+03 -4.533512901780e+03 1.359920532479e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430766. IVT= 99268 IEndB= 99268 NGot= 939524096 MDV= 852258623 LenX= 852258623 LenY= 852231938 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.14077178e+00 2.49874972e-01 4.69751998e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.030406878 0.000285146 -0.023493353 0.036782429 -0.000506073 0.010853715 -0.019047503 -0.007700581 -0.023093062 0.024823062 -0.014536448 0.020085255 -0.010933202 0.003401215 -0.020552694 -0.034519903 0.013375161 -0.001394492 -0.004444153 -0.007182169 -0.005003215 0.004012079 0.009233634 0.003358969 -0.015654089 0.003225278 -0.004946285 -0.003130282 0.008724206 0.000343408 -0.010853387 -0.000038273 -0.003166201 0.001898674 0.004885594 0.003644037 0.012598913 -0.003737776 0.014033457 -0.014319097 -0.001028374 0.015401310 0.005422378 0.002558689 0.001736571 0.002338420 -0.006423944 -0.001274328 -0.001571312 0.005921046 -0.000054323 -0.005633897 0.000603821 -0.001970653 -0.002344190 -0.002877380 0.006208669 -0.000748861 0.001378374 0.006784343 0.004917043 -0.009561145 0.002498872 0.036782429 0.011952182 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1107.25027414585 -1107.25032382351 -0.000049677661 -1107.25032142339 0.000002400119 -1107.25032446117 -0.000003037781 -1107.25032448800 -0.000000026833 -1107.25032453040 -0.000000042396 -1107.25032453219 -0.000000001792 -1107.25032453231 -0.000000000117 -1107.25032453234 -0.000000000027 -1107.25032453234 -0.000000000007 -1107.25032453 10 1.103034000584e+03 -4.503630895364e+03 1.345657652269e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430766. IVT= 99268 IEndB= 99268 NGot= 939524096 MDV= 852258623 LenX= 852258623 LenY= 852231938 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.696094 -18.828216 -18.824140 -18.784325 -18.781528 -10.057077 -10.055241 -10.000357 -9.971769 -9.954540 -9.940341 -9.937325 -9.935317 -9.932671 -9.174676 -7.001202 -6.986376 -6.986175 -1.035187 -1.028532 -0.964534 -0.949194 -0.810907 -0.783516 -0.727089 -0.715094 -0.666650 -0.624705 -0.583995 -0.575520 -0.525549 -0.492921 -0.468701 -0.454530 -0.446615 -0.440280 -0.426749 -0.419213 -0.413013 -0.408597 -0.381242 -0.374169 -0.363945 -0.361076 -0.347951 -0.342759 -0.330959 -0.295213 -0.285186 -0.262297 -0.259212 -0.257136 -0.256179 -0.248147 -0.239893 -0.109234 -0.072342 -0.059769 -0.026136 -0.016982 0.027626 0.062957 0.080248 0.093623 0.110514 0.115812 0.117700 0.135014 0.139927 0.149466 0.159334 0.176546 0.181929 0.190189 0.220113 0.228630 0.240025 0.252868 0.255783 0.264866 0.274647 0.275748 0.283058 0.313764 0.319542 0.331105 0.342044 0.347987 0.350361 0.354026 0.369280 0.375259 0.395100 0.396008 0.405260 0.416285 0.429170 0.434501 0.455532 0.482394 0.499717 0.507390 0.515737 0.573565 0.584592 0.600136 0.604706 0.609122 0.617161 0.636894 0.649331 0.664096 0.682247 0.696845 0.722210 0.735075 0.753527 0.766303 0.790322 0.814242 0.846304 0.855731 0.885183 0.888877 0.899159 0.926651 0.930654 0.963286 0.995176 1.029944 1.042333 1.073156 1.098948 1.120725 1.138280 1.144634 1.209293 1.256014 1.300196 1.449435 1.577881 1.673246 1.713571 1.779195 5.896014 5.903283 5.914177 8.656283 22.239366 22.367401 22.467223 22.532197 22.551049 22.568248 22.642090 22.644002 22.745361 41.444846 41.517032 41.520684 41.559246 217.530364 137.017133 29.114865 29.116099 29.116252 29.116712 15.956891 15.957484 15.956137 15.955939 15.953478 15.955986 15.954426 15.954239 15.955588 21.398416 20.478851 20.498140 20.498418 2.469496 2.536671 2.803744 2.859013 1.582258 2.388372 1.662375 1.871218 2.095416 1.816465 1.630296 1.843349 1.732429 1.509620 1.583392 1.487502 1.622214 1.524657 1.967441 1.603802 1.678360 1.660555 1.885493 1.793294 1.798245 1.984064 1.794860 1.507913 1.699050 2.258025 2.403829 2.353498 1.435853 2.304390 2.062039 2.476696 1.876047 1.859940 2.030411 1.865528 2.543765 1.966210 1.621510 2.247500 1.936889 1.492742 1.883538 1.348789 1.338947 2.091364 1.422006 1.768245 2.215239 1.473893 1.621078 1.516599 1.281435 1.532588 1.331908 1.591789 1.602004 1.656540 1.399984 1.957316 1.201927 1.538885 2.056085 1.714279 1.785541 1.796446 1.770070 2.036341 2.030623 1.670423 1.973077 1.836385 1.718418 2.141440 1.673687 2.092877 2.104268 2.422606 2.520095 2.829536 2.140705 2.206778 2.646204 2.809239 3.011634 2.643255 2.482853 2.581593 2.392454 2.644890 2.604709 2.839648 2.683937 2.873019 2.759101 2.685509 2.810825 3.014715 2.875165 2.859339 2.903485 2.945536 2.871023 2.962961 2.900274 2.913219 2.992488 2.794838 3.057930 2.976777 2.992975 2.631005 2.945175 2.805651 2.701723 3.021473 2.755899 2.906070 4.865647 5.184775 5.235370 5.397606 16.518526 16.533818 16.555336 34.763242 57.409663 57.407284 57.403491 57.403121 57.403520 57.385380 57.397021 57.395349 57.382064 105.853433 105.842209 105.843729 105.840806 561.716016 1.103034000584D+03 PT1580.100S 2017-06-12T01:44:45.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O O O O C C C C C C C C C H H H H H H H 0.038740 -0.254466 -0.410078 -0.230162 -0.160206 0.277816 0.174440 -0.340522 -0.315514 -0.202371 -0.229577 0.085995 0.301677 -0.741273 0.253343 0.272429 0.242645 0.242909 0.313921 0.291996 0.388259 0.00000 -10.05708 -10.05524 -10.00036 -9.97177 -9.95454 -9.94034 -9.93733 -9.93532 -9.93267 -9.17468 -7.00120 -6.98638 -6.98618 -1.03519 -1.02853 -0.96453 -0.94919 -0.81091 -0.78352 -0.72709 -0.71509 -0.66665 -0.62471 -0.58399 -0.57552 -0.52555 -0.49292 -0.46870 -0.45453 -0.44662 -0.44028 -0.42675 -0.41921 -0.41301 -0.40860 -0.38124 -0.37417 -0.36394 -0.36108 -0.34795 -0.34276 -0.33096 -0.29521 -0.28519 -0.26230 -0.25921 -0.25714 -0.25618 -0.24815 -0.23989 -0.10923 -0.07234 -0.05977 -0.02614 -0.01698 0.02763 0.06296 0.08025 0.09362 0.11051 0.11581 0.11770 0.13501 0.13993 0.14947 0.15933 0.17655 0.18193 0.19019 0.22011 0.22863 0.24002 0.25287 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-0.17566 -0.50826 0.02616 0.54118 -0.38421 -0.37279 -0.59207 0.38385 -0.14795 0.65657 -0.43280 0.07487 -0.60360 -0.19460 -0.08377 0.08443 -0.20791 0.11005 -0.13948 -0.01406 0.29893 -0.12743 0.00090 0.00042 0.00451 -0.00583 -0.02745 0.00335 0.06631 -0.04862 -0.03143 -0.00195 -0.03041 -0.03737 -0.01816 -0.01206 -0.00129 0.00146 -0.00347 -0.00125 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74384 1.22403 0.97410 1.01212 1.08703 0.92257 1.78651 1.80331 1.79738 0.22894 0.22759 0.22796 0.71300 0.92722 0.85278 0.66237 0.97426 0.85269 1.13235 0.85931 0.94557 0.90789 0.97748 1.27665 1.17788 0.17878 0.45990 0.38732 1.13235 0.85939 0.95242 0.89266 1.19179 0.99840 1.25736 0.42253 0.22767 0.50326 1.13252 0.85916 0.97210 0.86811 1.05125 1.29264 1.03553 0.22750 0.44505 0.37943 1.13256 0.85908 0.98341 0.84990 1.28017 1.02668 1.06419 0.40229 0.36188 0.20001 1.17446 0.81386 0.77328 0.34367 0.75415 0.95705 0.81073 -0.02831 -0.05366 0.15743 1.17429 0.81393 0.75179 0.44292 0.91394 0.87821 0.83470 -0.10971 -0.04851 0.20721 1.17437 0.81408 0.75517 0.54028 0.91843 0.92015 0.78601 0.07196 0.13088 0.23369 1.17441 0.81399 0.75713 0.57275 0.90016 0.95425 0.74701 0.07581 0.09481 0.21296 1.17445 0.81414 0.76119 0.52482 0.90610 0.93954 0.74765 0.01382 0.10563 0.20728 1.17440 0.81416 0.75473 0.53422 0.93441 0.90435 0.77290 0.15037 -0.03601 0.22448 1.17463 0.81385 0.80535 0.23136 0.83427 0.87261 0.73457 0.09469 0.12511 0.16364 1.17471 0.81392 0.81403 0.21275 0.84146 0.71732 0.85164 0.05169 0.13186 0.06308 1.17434 0.81412 0.72786 0.83402 0.75210 0.99473 0.88729 0.07549 0.26445 0.16558 0.51001 0.22960 0.51035 0.20641 0.51416 0.24507 0.51425 0.24553 0.49858 0.17865 0.50442 0.20670 0.47051 0.13878 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O O O O C C C C C C C C C H H H H H H H -0.017681 -0.303131 -0.437846 -0.263293 -0.160170 0.297340 0.141217 -0.345026 -0.303283 -0.194626 -0.227994 0.149932 0.327556 -0.689980 0.260395 0.283236 0.240765 0.240226 0.322774 0.288877 0.390713 0.00000 -1.66174214e+00 8.23956860e-02 7.89137892e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2237 0.2094 2.0058 4.6805 -88.5560 -72.3406 -91.8945 -2.5171 8.1432 2.9420 -4.2923 11.9231 -7.6308 -2.5171 8.1432 2.9420 -188.4393 -36.2471 23.2878 -55.1245 8.8333 15.9866 -34.7806 -10.0419 3.4806 1.7872 -3531.3853 -768.1723 -244.6656 -18.1424 76.3113 36.2046 6.0230 14.7278 -29.7415 -723.2763 -619.2368 -216.2121 -12.7327 1.2453 20.0902 0 -1107.2503245 3.309E-9 1.063E-4 -3.1911956,8.8645234,-5.6733278,-1.8714354,6.0542622,2.187336 C01 [X(C9H7Cl1O4)] -1.6617421 0.0823957 0.7891379 @ 0.000091013 0.000002033 -0.000041167 0.000301365 0.000106681 -0.000075128 -0.000070694 -0.000179044 -0.000008577 -0.000227791 -0.000000371 -0.000038599 0.000094206 -0.000003994 -0.000090774 -0.000194192 -0.000117830 -0.000114869 0.000114620 -0.000048448 -0.000011559 0.000049638 -0.000031703 0.000039053 0.000028928 -0.000012392 -0.000013527 0.000014803 0.000027790 0.000003004 0.000026409 -0.000030064 -0.000000672 0.000229363 0.000220596 0.000055588 -0.000349193 0.000032786 0.000319732 -0.000139320 -0.000144318 0.000070113 -0.000023413 -0.000006864 0.000004548 -0.000032119 0.000039928 0.000010798 0.000000188 -0.000020929 -0.000001520 0.000017561 0.000009969 -0.000014555 0.000051714 0.000056431 -0.000047351 0.000049751 0.000035986 -0.000037267 -0.000032837 0.000063755 -0.000007271 207.54689999999994 AuxInfo=1/0/N:11,10,9,8,14,7,6,13,12,1,5,3,4,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,11.1,13.1/rA:21ClOOO1O1C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s2;s6;s6;s7;s8;s9s10;s3s4s7;s2s5;s1s13;s8;s9;s10;s11;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000080184 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H7ClO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 207.54689999999994 0 1 AuxInfo=1/0/N:11,10,9,8,14,7,6,13,12,1,5,3,4,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,11.1,13.1/rA:21ClOOO1O1C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s2;s6;s6;s7;s8;s9s10;s3s4s7;s2s5;s1s13;s8;s9;s10;s11;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31981.inp" -scrdir="/scratch/" chk=000080184-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 000080184 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000365 0.000111 0.040624 0.008126 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.787471e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 947.6888914524 162 376 162 55 55 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 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.54689999999994 AuxInfo=1/0/N:11,10,9,8,14,7,6,13,12,1,5,3,4,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,11.1,13.1/rA:21ClOOO1O1C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s2;s6;s6;s7;s8;s9s10;s3s4s7;s2s5;s1s13;s8;s9;s10;s11;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.009002 0.000000 6.785458 4.348288 0.000000 4.623759 2.798719 2.312155 0.000000 3.152635 2.355391 4.548998 3.081371 0.000000 5.248551 1.420769 3.734990 3.004638 2.842167 0.000000 5.914879 2.490208 2.396968 2.459460 3.311231 1.425541 0.000000 6.142217 2.406917 4.861446 4.408520 3.753222 1.407417 2.467808 0.000000 7.268025 3.762450 2.729945 3.707447 4.459289 2.441446 1.422283 2.822947 0.000000 7.449015 3.708632 5.020949 5.196089 4.795850 2.438012 2.846075 1.410894 2.442620 0.000000 7.940088 4.237400 4.136194 4.914902 5.088552 2.819203 2.463800 2.448404 1.407426 1.415127 0.000000 5.575928 2.963503 1.402278 1.257331 3.378461 2.544239 1.486206 3.835587 2.521054 4.331705 3.818912 0.000000 2.808577 1.433943 4.566073 2.709826 1.233568 2.462543 3.179325 3.487050 4.506874 4.726672 5.140633 3.219715 0.000000 1.859366 2.359337 5.422377 3.202681 2.492764 3.689257 4.376673 4.700888 5.776855 6.020439 6.473041 4.107363 1.514765 0.000000 5.985929 2.589103 5.835738 5.071190 3.992459 2.157408 3.446608 1.093768 3.916456 2.191284 3.449688 4.700116 3.618347 4.664009 0.000000 7.921815 4.646046 2.320728 3.961089 5.129702 3.425866 2.164062 3.915630 1.092791 3.439072 2.179282 2.703765 5.256834 6.469372 5.009011 0.000000 8.224391 4.577178 6.085088 6.274246 5.650107 3.428182 3.941139 2.171802 3.436842 1.095073 2.183050 5.426723 5.597782 6.862687 2.524343 4.348983 0.000000 9.005133 5.331630 4.754666 5.857021 6.088828 3.913624 3.452154 3.440894 2.171489 2.181620 1.094427 4.691338 6.213260 7.560417 4.359233 2.512652 2.518578 0.000000 2.430938 2.795531 4.952816 2.641943 3.021845 3.991344 4.367619 5.187414 5.787925 6.419205 6.672188 3.754856 2.125859 1.101097 5.324519 6.336078 7.348490 7.739123 0.000000 2.433752 2.445451 6.063164 3.890459 3.287556 3.866070 4.773431 4.674102 6.137378 6.056721 6.680199 4.703257 2.165269 1.098161 4.444736 6.921681 6.804400 7.773797 1.805119 0.000000 6.789992 4.865615 0.994678 2.363906 4.898803 4.485179 3.251459 5.709255 3.721768 5.974099 5.128670 1.960175 4.897584 5.541528 6.630333 3.280421 7.048611 5.742412 4.909365 6.252246 0.000000 C9H7ClO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.54689999999994 AuxInfo=1/0/N:11,10,9,8,14,7,6,13,12,1,5,3,4,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,11.1,13.1/rA:21ClOOO1O1C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s2;s6;s6;s7;s8;s9s10;s3s4s7;s2s5;s1s13;s8;s9;s10;s11;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 1.1006957 0.3590190 0.2897708 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= 5253 NPrTT= 26879 LenC2= 4767 LenP2D= 16174. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 6.88D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 157 157 157 157 157 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1106.96880918463 -1106.79373681345 0.175072371173 -1107.12605693870 -0.332320125243 -1107.12587323209 0.000183706610 -1107.21273668436 -0.086863452278 -1107.24942534615 -0.036688661784 -1107.24980174031 -0.000376394157 -1107.25024782344 -0.000446083136 -1107.25028777679 -0.000039953347 -1107.25029048906 -0.000002712273 -1107.25028932296 0.000001166101 -1107.25028928048 0.000000042482 -1107.25028942854 -0.000000148058 -1107.25028954122 -0.000000112685 -1107.25028957770 -0.000000036473 -1107.25028957840 -0.000000000704 -1107.25028957854 -0.000000000139 -1107.25028957856 -0.000000000021 -1107.25028957857 -0.000000000015 -1107.25028958 19 1.103034167206e+03 -4.503631145293e+03 1.345657797057e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431030. IVT= 99532 IEndB= 99532 NGot= 939524096 MDV= 852258359 LenX= 852258359 LenY= 852231674 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= 13203 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89337963. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 8.92D-15 1.52D-09 XBig12= 2.98D+02 7.99D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 8.92D-15 1.52D-09 XBig12= 1.36D+02 2.09D+00. 63 vectors produced by pass 2 Test12= 8.92D-15 1.52D-09 XBig12= 4.93D-01 1.17D-01. 63 vectors produced by pass 3 Test12= 8.92D-15 1.52D-09 XBig12= 3.25D-04 1.71D-03. 56 vectors produced by pass 4 Test12= 8.92D-15 1.52D-09 XBig12= 8.52D-08 3.06D-05. 11 vectors produced by pass 5 Test12= 8.92D-15 1.52D-09 XBig12= 8.28D-12 2.33D-07. 3 vectors produced by pass 6 Test12= 8.92D-15 1.52D-09 XBig12= 1.52D-15 4.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 322 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 162.036 11.381 123.401 -5.930 3.036 67.452 292.250 21.540 237.299 -21.810 13.014 134.451 (Enter /mnt/data/applications/G09/g09/l716.exe) PT874.200S 2017-06-12T01:48:33.000+02:00 -100.69609 -18.82822 -18.82414 -18.78432 -18.78153 -10.05707 -10.05524 -10.00035 -9.97177 -9.95453 -9.94034 -9.93732 -9.93531 -9.93267 -9.17467 -7.00120 -6.98637 -6.98617 -1.03519 -1.02853 -0.96453 -0.94919 -0.81090 -0.78351 -0.72709 -0.71509 -0.66665 -0.62470 -0.58399 -0.57552 -0.52555 -0.49292 -0.46870 -0.45453 -0.44661 -0.44028 -0.42675 -0.41921 -0.41301 -0.40860 -0.38124 -0.37417 -0.36394 -0.36107 -0.34795 -0.34276 -0.33096 -0.29521 -0.28519 -0.26229 -0.25921 -0.25713 -0.25618 -0.24815 -0.23989 -0.10924 -0.07234 -0.05977 -0.02614 -0.01698 0.02763 0.06297 0.08025 0.09363 0.11052 0.11582 0.11770 0.13502 0.13993 0.14947 0.15934 0.17655 0.18194 0.19020 0.22012 0.22865 0.24003 0.25288 0.25580 0.26486 0.27465 0.27574 0.28305 0.31377 0.31955 0.33110 0.34204 0.34800 0.35039 0.35402 0.36930 0.37531 0.39511 0.39605 0.40530 0.41629 0.42918 0.43449 0.45555 0.48240 0.49972 0.50738 0.51572 0.57357 0.58460 0.60014 0.60470 0.60912 0.61718 0.63689 0.64932 0.66411 0.68225 0.69686 0.72221 0.73507 0.75353 0.76630 0.79033 0.81424 0.84631 0.85573 0.88518 0.88888 0.89916 0.92665 0.93065 0.96327 0.99516 1.02994 1.04233 1.07317 1.09894 1.12071 1.13827 1.14463 1.20929 1.25602 1.30020 1.44943 1.57789 1.67324 1.71358 1.77920 5.89600 5.90328 5.91418 8.65628 22.23937 22.36740 22.46723 22.53220 22.55105 22.56825 22.64209 22.64401 22.74537 41.44485 41.51703 41.52068 41.55925 217.53037 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O O O O C C C C C C C C C H H H H H H H -0.017682 -0.303142 -0.437870 -0.263315 -0.160194 0.297357 0.141225 -0.344940 -0.303271 -0.194676 -0.228025 0.149971 0.327584 -0.690002 0.260382 0.283216 0.240784 0.240222 0.322781 0.288884 0.390710 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl O O O O C C C C C C C C C -0.017682 -0.303142 -0.047160 -0.263315 -0.160194 0.297357 0.141225 -0.084558 -0.020055 0.046108 0.012197 0.149971 0.327584 -0.078338 0.00000 -1.66278765e+00 -1.07660073e-01 -7.83871737e-01 1.62035622e+02 1.13813918e+01 1.23401340e+02 -5.93015221e+00 3.03599672e+00 6.74519799e+01 -7.3982 -6.1647 -0.0017 -0.0007 -0.0003 3.4864 29.5982 44.9276 62.8607 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 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