Gaussian 09 GINC-KIMIK2031 CBGUSER 000193327 EM64L-G09RevD.01 22-Oct-2017 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 253.89699999999993 0 1 AuxInfo=1/0/N:8,11,13,6,7,10,12,9,4,1,2,3,5/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,13.1/rA:17ClClClClO1C3C3C3C3C3C3C3CHHHH/rB:;;;;;s1s6;s6;s5s6;s2s8;s7;s3s10s11;s4s9;s8;s11;s13;s13;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19916.inp" -scrdir="/scratch/" chk=000193327.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000193327 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 35 35 16 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 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 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 1 2 3 4 5 6 6 6 7 8 8 9 10 11 11 13 13 7 10 12 13 9 7 8 9 11 10 14 13 12 12 15 16 17 1.7184 1.7085 1.7085 1.7668 1.2002 1.3993 1.3998 1.5074 1.3975 1.3981 1.0942 1.5153 1.4039 1.3972 1.0934 1.1121 1.1094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 1 1 6 6 6 10 5 5 6 2 2 8 7 7 12 3 3 10 4 4 4 9 9 16 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 8 9 9 6 11 11 10 14 14 6 13 13 8 12 12 12 15 15 10 11 11 9 16 17 16 17 17 119.432 121.2486 119.3023 119.2818 118.8995 121.8182 119.3827 120.4716 120.1436 122.6401 124.1337 113.2141 119.6432 119.8459 120.5107 118.2909 120.9391 120.7695 119.8648 119.5746 120.5606 109.6611 108.7765 108.9026 110.7637 111.6109 107.0423 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 9 7 7 9 9 7 7 8 8 1 1 6 6 6 6 14 14 5 5 5 6 6 6 2 2 8 8 7 7 15 15 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 13 13 13 13 13 13 12 12 12 12 12 12 12 12 1 11 1 11 10 14 10 14 5 13 5 13 12 15 12 15 2 12 2 12 4 16 17 4 16 17 3 11 3 11 3 10 3 10 -179.2341 0.512 -0.751 178.9951 -0.8322 178.647 -179.3451 0.1341 -103.332 77.886 75.153 -103.6289 179.8132 0.048 0.0661 -179.6991 -179.5637 0.5911 0.9554 -178.8899 -9.9988 110.0679 -130.7669 168.7621 -71.1712 47.9939 0.0686 -179.8548 179.9135 -0.0099 179.759 -0.3174 -0.4754 179.4482 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 88 102 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 17 17 17 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= 25034 LenC2= 4480 LenP2D= 14322. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 4.39D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00325 0.00819 0.01716 0.02047 0.02070 0.02082 0.02089 0.02122 0.02123 0.02151 0.02284 0.02744 0.06777 0.07079 0.14783 0.15384 0.15850 0.15997 0.17202 0.22667 0.23469 0.24246 0.24627 0.24788 0.25000 0.25240 0.25516 0.26849 0.28605 0.31212 0.32087 0.32518 0.32654 0.33659 0.34337 0.34411 0.34874 0.40657 0.42010 0.44522 0.45003 0.45837 0.47068 0.82249 0.99450 RFO step: Lambda=-6.12347357D-07. 1 2 3 0.00187863 0.00000286 0.00000000 0.00000158 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 3.45186 3.40903 3.40085 3.51586 2.37621 2.68511 2.69433 2.87604 2.66232 2.64533 2.06887 2.89142 2.67272 2.65991 2.06465 2.08163 2.08034 2.03357 2.25891 1.99071 2.15443 1.99852 2.12995 2.13422 2.04111 2.10784 2.07456 2.11952 2.08885 2.07966 2.11558 2.08794 2.08970 2.10142 2.09206 2.12300 2.06928 2.09090 1.95681 1.85955 1.86805 1.93257 1.94694 1.89615 -3.10736 0.00718 0.03214 -3.13650 -0.01148 3.12625 3.13188 -0.01357 -2.95203 0.21327 0.18751 -2.93038 3.12036 -0.01823 0.00358 -3.13502 -3.13605 0.00493 0.00954 -3.13266 -0.15728 1.91696 -2.25217 2.95998 -1.24896 0.86509 0.00269 -3.13584 -3.13828 0.00637 3.13405 -0.01051 -0.01052 3.12810 -0.00002 -0.00008 -0.00010 0.00004 -0.00006 -0.00014 0.00001 0.00000 0.00002 0.00006 0.00001 -0.00001 0.00010 0.00005 0.00001 0.00006 0.00004 0.00007 -0.00031 0.00024 -0.00020 0.00021 -0.00001 -0.00002 0.00003 -0.00001 0.00019 0.00015 -0.00033 0.00002 0.00001 -0.00003 0.00003 -0.00001 -0.00002 0.00001 0.00003 -0.00003 0.00002 0.00000 0.00003 -0.00001 -0.00006 0.00001 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00002 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00004 0.00001 0.00003 0.00005 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00000 0.00001 -0.00010 0.00003 0.00002 0.00000 0.00002 0.00002 0.00000 0.00001 0.00002 0.00004 -0.00002 0.00001 0.00003 0.00000 0.00000 -0.00005 0.00005 0.00003 0.00004 -0.00007 0.00004 -0.00001 -0.00003 0.00004 0.00000 -0.00005 0.00004 0.00000 -0.00003 0.00008 -0.00004 -0.00004 -0.00001 0.00003 -0.00003 -0.00001 0.00003 0.00011 -0.00012 -0.00001 0.00000 -0.00002 0.00001 -0.00013 -0.00010 -0.00002 -0.00005 0.00007 0.00004 -0.00005 0.00000 -0.00016 -0.00011 0.00003 0.00003 0.00001 0.00000 -0.00001 0.00003 0.00002 0.00005 -0.00035 -0.00040 -0.00049 -0.00040 -0.00045 -0.00054 0.00004 0.00002 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00013 -0.00024 -0.00034 0.00045 -0.00011 -0.00010 0.00002 0.00012 -0.00003 0.00008 0.00001 -0.00010 0.00005 0.00012 -0.00001 -0.00009 0.00014 0.00002 0.00005 -0.00007 -0.00013 0.00009 0.00004 -0.00001 -0.00003 0.00005 0.00012 0.00014 -0.00027 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00003 0.00001 -0.00004 -0.00007 -0.00011 -0.00013 0.00062 -0.00031 -0.00001 -0.00010 0.00009 -0.00016 0.00003 -0.00006 0.00006 -0.00001 0.00011 -0.00338 -0.00285 -0.00345 -0.00291 0.00009 0.00002 -0.00008 -0.00016 -0.00007 0.00002 -0.00019 -0.00010 0.00356 0.00379 0.00399 0.00301 0.00323 0.00344 0.00014 0.00008 0.00005 -0.00001 -0.00001 0.00004 0.00006 0.00011 0.00008 -0.00023 -0.00033 0.00035 -0.00009 -0.00008 0.00002 0.00014 -0.00001 0.00007 0.00001 -0.00008 0.00008 0.00010 0.00000 -0.00006 0.00014 0.00002 0.00000 -0.00002 -0.00010 0.00012 -0.00002 0.00003 -0.00005 0.00001 0.00016 0.00015 -0.00032 0.00004 0.00000 -0.00003 0.00007 0.00000 -0.00007 0.00003 0.00004 -0.00007 -0.00008 -0.00008 -0.00001 0.00050 -0.00032 -0.00001 -0.00012 0.00010 -0.00029 -0.00007 -0.00008 0.00001 0.00006 0.00015 -0.00344 -0.00285 -0.00360 -0.00302 0.00012 0.00004 -0.00008 -0.00016 -0.00008 0.00005 -0.00018 -0.00005 0.00321 0.00339 0.00350 0.00261 0.00278 0.00290 0.00018 0.00010 0.00005 -0.00003 -0.00003 0.00004 0.00004 0.00012 3.45194 3.40879 3.40052 3.51621 2.37613 2.68503 2.69435 2.87618 2.66231 2.64540 2.06888 2.89135 2.67281 2.66001 2.06465 2.08157 2.08047 2.03359 2.25890 1.99069 2.15433 1.99865 2.12993 2.13426 2.04107 2.10786 2.07472 2.11967 2.08853 2.07970 2.11558 2.08790 2.08978 2.10142 2.09199 2.12303 2.06932 2.09083 1.95673 1.85947 1.86803 1.93308 1.94663 1.89614 -3.10749 0.00728 0.03184 -3.13658 -0.01156 3.12626 3.13194 -0.01342 -2.95547 0.21042 0.18391 -2.93339 3.12048 -0.01819 0.00350 -3.13517 -3.13613 0.00498 0.00937 -3.13271 -0.15407 1.92035 -2.24867 2.96259 -1.24618 0.86799 0.00287 -3.13574 -3.13823 0.00635 3.13402 -0.01047 -0.01048 3.12822 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000335 0.000079 0.007166 0.001879 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.743234e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 4 5 6 6 6 7 8 8 9 10 11 11 13 13 7 10 12 13 9 7 8 9 11 10 14 13 12 12 15 16 17 1.8266 1.804 1.7997 1.8605 1.2574 1.4209 1.4258 1.5219 1.4088 1.3998 1.0948 1.5301 1.4143 1.4076 1.0926 1.1016 1.1009 -DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 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 7 7 8 1 1 6 6 6 10 5 5 6 2 2 8 7 7 12 3 3 10 4 4 4 9 9 16 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 8 9 9 6 11 11 10 14 14 6 13 13 8 12 12 12 15 15 10 11 11 9 16 17 16 17 17 116.5151 129.4258 114.059 123.4395 114.507 122.0372 122.2821 116.9472 120.7704 118.8636 121.4398 119.6822 119.1559 121.2141 119.6301 119.7311 120.4026 119.866 121.6389 118.5611 119.7998 112.1169 106.5445 107.0312 110.7283 111.5517 108.6417 -DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-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 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 8 8 9 9 7 7 9 9 7 7 8 8 1 1 6 6 6 6 14 14 5 5 5 6 6 6 2 2 8 8 7 7 15 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 13 13 13 13 13 13 12 12 12 12 12 12 12 1 11 1 11 10 14 10 14 5 13 5 13 12 15 12 15 2 12 2 12 4 16 17 4 16 17 3 11 3 11 3 10 3 -178.0388 0.4115 1.8412 -179.7085 -0.6579 179.121 179.4436 -0.7775 -169.1387 12.2194 10.7438 -167.8982 178.7837 -1.0445 0.2049 -179.6234 -179.6827 0.2825 0.5467 -179.4881 -9.0114 109.8339 -129.0399 169.5946 -71.5602 49.5661 0.154 -179.6704 -179.8105 0.3652 179.5679 -0.6024 -0.6029 -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 0 253.89699999999993 AuxInfo=1/0/N:8,11,13,6,7,10,12,9,4,1,2,3,5/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,13.1/rA:17ClClClClO1C3C3C3C3C3C3C3CHHHH/rB:;;;;;s1s6;s6;s5s6;s2s8;s7;s3s10s11;s4s9;s8;s11;s13;s13;/rC:;;;;;;;;;;;;;;;;; 0.000000 6.200252 0.000000 5.369592 3.104905 0.000000 4.801713 7.405341 8.460189 0.000000 3.702158 5.724137 6.726978 2.871518 0.000000 2.694953 3.987418 4.506180 4.064451 2.379958 0.000000 1.718355 4.481915 3.975573 4.915133 3.362715 1.399273 0.000000 3.994663 2.690123 4.000432 4.869785 3.153351 1.399772 2.417077 0.000000 3.029044 5.195535 6.013441 2.686828 1.200172 1.507395 2.533489 2.509373 0.000000 4.491732 1.708530 2.697880 6.193598 4.451449 2.415480 2.773396 1.398126 3.793017 0.000000 2.688240 3.999734 2.688412 6.241584 4.616221 2.443923 1.397458 2.824082 3.826973 2.432601 0.000000 3.978821 2.697634 1.708522 6.777229 5.045812 2.797694 2.399129 2.432807 4.304975 1.403854 1.397191 0.000000 3.391484 6.030825 6.769380 1.766766 2.403630 2.523689 3.268519 3.466004 1.515287 4.670362 4.541804 5.107804 0.000000 4.864860 2.844194 4.863134 4.712967 3.136113 2.170290 3.413821 1.094231 2.717914 2.165319 3.918184 3.424060 3.613834 0.000000 2.846973 4.867982 2.852646 7.008874 5.472478 3.434941 2.172435 3.917423 4.705113 3.427218 1.093375 2.170407 5.314302 5.011485 0.000000 2.785267 6.577205 6.820748 2.371276 3.073888 2.887750 3.143333 4.048854 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-0.18494 0.00039 0.86589 0.28173 -0.08631 -0.20574 0.37994 -0.67979 -0.01912 0.34425 0.03719 0.60860 -0.65278 -0.77062 0.54565 -0.01252 0.42117 -0.03238 -0.51627 -0.21211 0.03980 0.12894 0.12663 -0.00828 0.32307 -0.10804 0.31649 -0.32434 0.13940 0.16410 -0.27055 0.01470 -0.06944 -0.30481 -0.00137 -0.35586 0.84491 -0.06966 -1.00233 -1.11356 0.88966 -0.43934 0.27061 -0.69176 1.05085 -0.46677 -0.18877 -2.47289 -0.28061 0.65893 0.22965 0.67590 0.02139 -0.03462 0.00494 -0.01149 -0.00490 0.03893 -0.00544 -0.04712 0.18517 -0.04196 -0.00428 -0.01305 0.05731 -0.00843 -0.04018 -0.08046 -0.06834 0.01693 -0.07537 0.04195 -0.03874 0.08010 -0.12445 0.05332 0.05674 0.01950 -0.00635 -0.00601 -0.01749 -0.01416 0.00453 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74382 1.22403 0.97460 1.00937 1.09032 0.92786 1.79478 1.79250 1.80162 0.22724 0.22754 0.22723 0.82997 0.79986 0.91109 0.75258 0.70761 0.92548 0.74382 1.22403 0.97459 1.00947 1.09285 0.91875 1.79511 1.79234 1.80138 0.22721 0.22764 0.22737 0.83469 0.79740 0.90688 0.74507 0.69868 0.92254 0.74382 1.22403 0.97459 1.00950 1.09322 0.91780 1.78338 1.80340 1.80201 0.22819 0.22669 0.22730 0.68519 0.93853 0.91510 0.51056 0.91599 0.93481 0.74382 1.22405 0.97388 1.01173 1.08718 0.91596 1.78505 1.80103 1.80239 0.22858 0.22755 0.22720 0.70084 0.90085 0.92067 0.57037 0.91373 0.93284 1.13251 0.85911 0.98440 0.84049 1.29676 0.94916 1.14219 0.35500 0.31830 0.21803 1.17428 0.81387 0.75506 0.36115 0.91462 0.89722 0.82292 -0.09053 -0.26863 0.12181 1.17432 0.81385 0.74434 0.68942 0.89512 0.86152 0.85590 0.08229 0.03116 0.23711 1.17434 0.81398 0.75084 0.53818 0.89895 0.93277 0.79929 0.01065 0.20716 0.21246 1.17453 0.81377 0.79065 0.33024 0.91543 0.69376 0.89333 0.08033 0.16098 0.03435 1.17431 0.81392 0.74599 0.61206 0.90177 0.85629 0.85986 0.02218 -0.05819 0.20219 1.17433 0.81401 0.75044 0.50046 0.89862 0.92745 0.80917 -0.03380 0.14807 0.19887 1.17432 0.81392 0.74781 0.62415 0.82145 0.93311 0.85919 -0.03618 -0.02263 0.20227 1.17429 0.81407 0.72910 0.79909 0.78528 0.95468 0.93389 0.08427 0.26482 0.16865 0.50869 0.20869 0.50654 0.20811 0.49722 0.20222 0.50198 0.20510 2.0301 -0.3619 2.5413 3.2727 -116.3637 -98.1153 -104.3841 0.0640 -5.3274 -0.9297 -10.0760 8.1724 1.9036 0.0640 -5.3274 -0.9297 16.1236 -47.2461 4.5008 -4.6058 -36.6594 12.6843 -3.1257 -16.0357 -1.3267 -2.3031 -4556.9780 -1204.9224 -367.6533 75.0832 85.9436 19.3121 120.7364 75.3239 141.9274 -931.1312 -811.0353 -259.4207 34.7822 35.7514 10.8959 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 253.89699999999993 AuxInfo=1/0/N:8,11,13,6,7,10,12,9,4,1,2,3,5/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,13.1/rA:17ClClClClO1C3C3C3C3C3C3C3CHHHH/rB:;;;;;s1s6;s6;s5s6;s2s8;s7;s3s10s11;s4s9;s8;s11;s13;s13;/rC:;;;;;;;;;;;;;;;;; 0.000000 6.434866 0.000000 5.464472 3.293285 0.000000 4.861974 7.930947 8.880303 0.000000 4.652187 5.191346 6.775415 2.966591 0.000000 2.866374 4.120160 4.659943 4.255308 2.396885 0.000000 1.826646 4.612852 4.082100 5.031204 3.739021 1.420899 0.000000 4.150460 2.770288 4.106351 5.247145 2.726844 1.425779 2.420878 0.000000 3.412165 5.219184 6.172905 2.818899 1.257437 1.521935 2.661198 2.473542 0.000000 4.631047 1.803979 2.812383 6.585902 4.122801 2.474745 2.809170 1.399847 3.798278 0.000000 2.730646 4.115336 2.764442 6.421427 4.862959 2.475397 1.408839 2.805959 3.929795 2.441377 0.000000 4.065036 2.810555 1.799654 7.091504 5.017071 2.860695 2.435765 2.432617 4.373544 1.414344 1.407563 0.000000 3.079677 6.642152 7.158628 1.860511 2.435030 2.638879 3.200765 3.876981 1.530074 5.094407 4.603333 5.390990 0.000000 5.017761 2.908937 4.985821 5.121457 2.295562 2.155496 3.403641 1.094796 2.575868 2.173994 3.900529 3.432264 4.089387 0.000000 2.813189 4.979773 2.882473 7.130644 5.849712 3.461615 2.176344 3.898494 4.830781 3.431612 1.092566 2.169460 5.278129 4.993022 0.000000 2.741001 7.087735 7.308523 2.417047 3.097957 3.015971 3.269217 4.343436 2.178906 5.462175 4.652343 5.590115 1.101551 4.673312 5.194203 0.000000 2.785596 6.827646 7.041313 2.423468 3.208274 2.875155 3.125820 4.147550 2.188729 5.221165 4.453545 5.346503 1.100866 4.504536 5.014590 1.789014 0.000000 0.8156754 0.2394870 0.1862873 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= 160 160 160 160 160 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 25034 LenC2= 4441 LenP2D= 14089. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 4.72D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 159 159 159 159 159 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -2221.62041529426 -2221.58086914543 0.039546148834 -2221.75820148598 -0.177332340554 -2221.73505801051 0.023143475467 -2221.82764854701 -0.092590536492 -2221.83335769725 -0.005709150240 -2221.83418319719 -0.000825499946 -2221.83422113134 -0.000037934144 -2221.83422764815 -0.000006516818 -2221.83432192574 -0.000094277582 -2221.83432161908 0.000000306651 -2221.83432184630 -0.000000227216 -2221.83432219724 -0.000000350934 -2221.83432222703 -0.000000029795 -2221.83432222787 -0.000000000843 -2221.83432222794 -0.000000000064 -2221.83432222791 0.000000000029 -2221.83432222794 -0.000000000030 -2221.83432223 18 2.215976726058e+03 -7.551927233623e+03 1.969265658931e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247724. IVT= 107324 IEndB= 107324 NGot= 939524096 MDV= 833776393 LenX= 833776393 LenY= 833747052 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.98702788e-01 -1.42380118e-01 9.99824308e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 17 17 17 8 6 6 6 6 6 6 6 6 1 1 1 1 -0.030397860 -0.038497713 0.010630361 0.029442714 0.038317057 -0.012137100 0.047138123 -0.011330413 0.007862258 -0.039983045 0.013494876 -0.002325795 -0.030513594 0.000886178 -0.071241656 -0.002405604 0.001568998 -0.001963329 0.021958033 0.020818956 -0.003819998 -0.002328036 0.003220441 -0.002180789 0.034655647 -0.002290679 0.060998663 -0.021587801 -0.018511610 0.005415940 -0.000360687 -0.003980849 0.001103493 -0.029013534 0.002136740 -0.003025288 0.019151735 -0.006596949 0.019446287 0.000491534 -0.000039426 -0.000101321 0.000211216 0.000421703 -0.000166091 0.002672372 0.003160373 -0.004318185 0.000868787 -0.002777683 -0.004177451 0.071241656 0.021538121 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2221.86113958162 -2221.86127663329 -0.000137051666 -2221.86127704613 -0.000000412846 -2221.86127721924 -0.000000173106 -2221.86142107045 -0.000143851210 -2221.86142114125 -0.000000070797 -2221.86142088190 0.000000259351 -2221.86142126968 -0.000000387788 -2221.86142129409 -0.000000024404 -2221.86142129479 -0.000000000703 -2221.86142129492 -0.000000000126 -2221.86142129491 0.000000000004 -2221.86142129493 -0.000000000018 -2221.86142129 13 2.214896277815e+03 -7.481986006221e+03 1.934956164347e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247724. IVT= 107324 IEndB= 107324 NGot= 939524096 MDV= 833776393 LenX= 833776393 LenY= 833747052 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= 14535 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 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 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 -100.747441 -100.743143 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Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74385 1.22399 0.97504 1.00945 1.09390 0.92971 1.79608 1.79335 1.79781 0.22744 0.22802 0.22791 0.84204 0.80397 0.85809 0.80811 0.77726 0.87748 0.74385 1.22399 0.97498 1.00971 1.09576 0.92208 1.79445 1.79490 1.79777 0.22767 0.22788 0.22785 0.82103 0.82434 0.85852 0.77281 0.79597 0.86423 0.74385 1.22399 0.97500 1.00970 1.09691 0.92119 1.78243 1.80197 1.80270 0.22871 0.22717 0.22734 0.66688 0.91598 0.92242 0.55486 0.91743 0.94923 0.74384 1.22402 0.97429 1.01164 1.08813 0.92371 1.78644 1.79732 1.80337 0.22892 0.22801 0.22758 0.71244 0.85168 0.92796 0.65703 0.84897 0.97623 1.13258 0.85909 0.98222 0.86766 1.32919 1.00793 1.01872 0.42885 0.26435 0.28771 1.17436 0.81390 0.75161 0.46034 0.89991 0.86801 0.83402 -0.05669 -0.21940 0.04243 1.17449 0.81381 0.74061 0.75889 0.86964 0.83964 0.81940 0.10012 0.03862 0.16342 1.17438 0.81395 0.75604 0.55192 0.89793 0.90557 0.80680 -0.01055 0.20383 0.18891 1.17463 0.81382 0.79220 0.33316 0.90427 0.77804 0.77592 -0.00052 0.12205 0.09038 1.17442 0.81393 0.73768 0.69428 0.88356 0.84256 0.83237 0.00280 -0.01016 0.13620 1.17435 0.81403 0.75348 0.50406 0.88788 0.90532 0.83337 -0.06428 0.18402 0.18693 1.17447 0.81392 0.74667 0.66588 0.79130 0.89316 0.85828 -0.01645 0.01186 0.14376 1.17437 0.81406 0.72388 0.85436 0.76857 0.90156 0.95529 0.09917 0.19319 0.22559 0.50015 0.18568 0.50517 0.20511 0.50069 0.20327 0.50253 0.20899 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl Cl Cl O C C C C C C C C H H H H -0.013512 0.022211 0.032252 -0.011586 -0.178273 0.431535 -0.318629 -0.288775 0.216058 -0.107634 -0.179159 -0.082853 -0.710034 0.314163 0.289721 0.296031 0.288484 0.00000 7.44666510e-01 -1.04998109e+00 6.75301572e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8928 -2.6688 1.7164 3.6947 -115.2803 -104.4006 -102.6846 5.9753 -1.4900 1.0423 -7.8251 3.0546 4.7706 5.9753 -1.4900 1.0423 -2.2546 -75.4379 -10.7098 0.9401 -55.5728 3.4953 -12.5635 -25.0821 0.5519 -8.4935 -4932.8991 -1128.7726 -589.4146 197.6672 308.8052 148.6290 272.1912 288.3540 281.5475 -993.1563 -894.8071 -283.2961 90.8283 88.8259 52.7494 0 -2221.8614213 3.999E-9 6.314E-5 -5.8178001,2.2709973,3.5468029,4.4425101,-1.1078,0.7749334 C01 [X(C8H4Cl4O1)] 0.7446665 -1.0499811 0.6753016 @ -0.000076829 0.000090662 -0.000013774 -0.000051142 -0.000044290 0.000030227 -0.000088648 0.000041129 -0.000005693 -0.000044198 -0.000004565 -0.000022281 -0.000001364 -0.000015629 0.000082656 0.000075937 -0.000080870 0.000032046 -0.000071721 -0.000064228 0.000020387 -0.000041831 -0.000025814 0.000024207 -0.000100898 0.000104572 -0.000114147 0.000077301 0.000133089 -0.000085992 -0.000021655 0.000079750 -0.000043205 0.000184302 -0.000097170 0.000036514 0.000073807 -0.000066097 0.000022027 0.000007799 0.000007903 -0.000007254 0.000012604 0.000001516 0.000008637 0.000022267 -0.000074167 0.000008231 0.000044268 0.000014211 0.000027412 253.89699999999993 AuxInfo=1/0/N:8,11,13,6,7,10,12,9,4,1,2,3,5/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,13.1/rA:17ClClClClO1C3C3C3C3C3C3C3CHHHH/rB:;;;;;s1s6;s6;s5s6;s2s8;s7;s3s10s11;s4s9;s8;s11;s13;s13;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000193327 EM64L-G09RevD.01 22-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C8H4Cl4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 253.89699999999993 0 1 AuxInfo=1/0/N:8,11,13,6,7,10,12,9,4,1,2,3,5/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,13.1/rA:17ClClClClO1C3C3C3C3C3C3C3CHHHH/rB:;;;;;s1s6;s6;s5s6;s2s8;s7;s3s10s11;s4s9;s8;s11;s13;s13;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20650.inp" -scrdir="/scratch/" chk=000193327-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 000193327 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 35 35 16 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 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 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| 0.000163 0.000071 0.109788 0.041497 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.045993e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1110.2721988435 170 376 170 64 64 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 253.89699999999993 AuxInfo=1/0/N:8,11,13,6,7,10,12,9,4,1,2,3,5/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,13.1/rA:17ClClClClO1C3C3C3C3C3C3C3CHHHH/rB:;;;;;s1s6;s6;s5s6;s2s8;s7;s3s10s11;s4s9;s8;s11;s13;s13;/rC:;;;;;;;;;;;;;;;;; 0.000000 6.434866 0.000000 5.464472 3.293284 0.000000 4.861974 7.930947 8.880302 0.000000 4.652187 5.191346 6.775415 2.966591 0.000000 2.866373 4.120161 4.659942 4.255308 2.396885 0.000000 1.826646 4.612852 4.082100 5.031204 3.739021 1.420899 0.000000 4.150459 2.770288 4.106350 5.247146 2.726844 1.425780 2.420878 0.000000 3.412164 5.219184 6.172905 2.818900 1.257437 1.521935 2.661198 2.473542 0.000000 4.631047 1.803979 2.812383 6.585902 4.122801 2.474745 2.809171 1.399846 3.798278 0.000000 2.730646 4.115336 2.764442 6.421427 4.862958 2.475397 1.408840 2.805959 3.929795 2.441378 0.000000 4.065035 2.810555 1.799654 7.091504 5.017071 2.860695 2.435765 2.432616 4.373543 1.414344 1.407563 0.000000 3.079677 6.642152 7.158628 1.860511 2.435030 2.638879 3.200765 3.876981 1.530074 5.094407 4.603333 5.390990 0.000000 5.017761 2.908937 4.985820 5.121458 2.295562 2.155496 3.403641 1.094796 2.575868 2.173993 3.900529 3.432263 4.089387 0.000000 2.813189 4.979773 2.882473 7.130644 5.849712 3.461614 2.176345 3.898493 4.830781 3.431612 1.092566 2.169460 5.278130 4.993022 0.000000 2.741001 7.087734 7.308523 2.417047 3.097956 3.015970 3.269216 4.343436 2.178905 5.462175 4.652343 5.590114 1.101551 4.673312 5.194203 0.000000 2.785596 6.827646 7.041313 2.423468 3.208274 2.875155 3.125820 4.147550 2.188730 5.221165 4.453546 5.346503 1.100867 4.504537 5.014590 1.789014 0.000000 C8H4Cl4O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 253.89699999999993 AuxInfo=1/0/N:8,11,13,6,7,10,12,9,4,1,2,3,5/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,13.1/rA:17ClClClClO1C3C3C3C3C3C3C3CHHHH/rB:;;;;;s1s6;s6;s5s6;s2s8;s7;s3s10s11;s4s9;s8;s11;s13;s13;/rC:;;;;;;;;;;;;;;;;; 0.8156756 0.2394870 0.1862873 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= 25034 LenC2= 4441 LenP2D= 14089. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 4.72D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 159 159 159 159 159 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -2221.64378261228 -2220.95392482727 0.689857785007 -2221.65176642559 -0.697841598311 -2221.81502693838 -0.163260512797 -2221.85358737835 -0.038560439971 -2221.85964831236 -0.006060934007 -2221.86085527910 -0.001206966741 -2221.86126226753 -0.000406988431 -2221.86130154208 -0.000039274546 -2221.86133447588 -0.000032933798 -2221.86134205486 -0.000007578984 -2221.86134465079 -0.000002595930 -2221.86147871125 -0.000134060454 -2221.86147896424 -0.000000252998 -2221.86147870870 0.000000255543 -2221.86147901013 -0.000000301433 -2221.86147901840 -0.000000008263 -2221.86147901922 -0.000000000825 -2221.86147901933 -0.000000000108 -2221.86147901931 0.000000000018 -2221.86147901935 -0.000000000037 -2221.86147902 21 2.214896058170e+03 -7.481985630189e+03 1.934955894157e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108247996. IVT= 107596 IEndB= 107596 NGot= 939524096 MDV= 833776121 LenX= 833776121 LenY= 833746780 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= 14535 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108145864. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 1.26D-14 1.85D-09 XBig12= 4.35D+02 1.08D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.26D-14 1.85D-09 XBig12= 9.78D+01 1.91D+00. 51 vectors produced by pass 2 Test12= 1.26D-14 1.85D-09 XBig12= 9.01D-01 1.57D-01. 51 vectors produced by pass 3 Test12= 1.26D-14 1.85D-09 XBig12= 2.19D-03 5.31D-03. 50 vectors produced by pass 4 Test12= 1.26D-14 1.85D-09 XBig12= 6.83D-07 8.08D-05. 13 vectors produced by pass 5 Test12= 1.26D-14 1.85D-09 XBig12= 1.16D-10 1.13D-06. 2 vectors produced by pass 6 Test12= 1.26D-14 1.85D-09 XBig12= 2.90D-14 2.32D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 269 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.268 0.244 139.752 -2.612 1.572 50.292 363.373 -10.589 304.771 -10.116 7.955 74.592 (Enter /mnt/data/applications/G09/g09/l716.exe) PT663.700S 2017-10-22T15:45:40.000+02:00 -100.74743 -100.74315 -100.73580 -100.69980 -18.79090 -10.03283 -10.02038 -10.01924 -10.01163 -9.97875 -9.97848 -9.96979 -9.96294 -9.22654 -9.22199 -9.21463 -9.17835 -7.05238 -7.04822 -7.04095 -7.03857 -7.03810 -7.03405 -7.03311 -7.02654 -7.02582 -7.00487 -6.99000 -6.98991 -0.99115 -0.87481 -0.83877 -0.81277 -0.78688 -0.78629 -0.73388 -0.70238 -0.67011 -0.60636 -0.59467 -0.53287 -0.49416 -0.48698 -0.45461 -0.44976 -0.44320 -0.42960 -0.41223 -0.40307 -0.39588 -0.37254 -0.37089 -0.36569 -0.35517 -0.32937 -0.31334 -0.30718 -0.30284 -0.29151 -0.26976 -0.26262 -0.26161 -0.25328 -0.24186 -0.13331 -0.09167 -0.07837 -0.05574 -0.05386 -0.03271 -0.00675 0.05359 0.07605 0.10204 0.11835 0.13736 0.14357 0.15955 0.17350 0.18414 0.20149 0.22525 0.23589 0.24893 0.25887 0.27231 0.28195 0.28976 0.30929 0.31010 0.32107 0.33013 0.34724 0.35566 0.36034 0.37156 0.37540 0.38474 0.38973 0.42708 0.44161 0.46212 0.48104 0.48672 0.49827 0.52463 0.54107 0.57324 0.60263 0.61348 0.62061 0.63340 0.63381 0.66036 0.66501 0.68171 0.68351 0.69340 0.72235 0.73747 0.75861 0.76867 0.80020 0.82118 0.87867 0.89036 0.89859 0.90982 0.93096 0.96268 0.97752 1.03123 1.06610 1.07916 1.09515 1.11275 1.16760 1.22384 1.25935 1.35869 1.63286 5.82358 5.82490 5.84456 5.86089 5.86307 5.86989 5.88805 5.89100 5.90538 5.91287 5.91986 5.93623 8.65012 8.73738 8.84424 8.88072 22.20423 22.43874 22.51001 22.53803 22.56461 22.62387 22.64079 22.73098 41.50393 217.52738 217.63153 217.75298 217.79670 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl Cl Cl O C C C C C C C C H H H H -0.013531 0.022222 0.032212 -0.011571 -0.178228 0.431352 -0.318630 -0.288629 0.216066 -0.107707 -0.179123 -0.082771 -0.710093 0.314142 0.289719 0.296057 0.288513 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl Cl Cl O C C C C C C C C -0.013531 0.022222 0.032212 -0.011571 -0.178228 0.431352 -0.318630 0.025513 0.216066 -0.107707 0.110596 -0.082771 -0.125523 0.00000 -7.02819948e-01 1.26730748e+00 1.14178587e-01 2.05267651e+02 2.44118159e-01 1.39752010e+02 -2.61234680e+00 1.57205038e+00 5.02918556e+01 -2.6252 0.0031 0.0031 0.0036 3.2305 7.6831 13.1756 54.2252 104.1179 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 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 12.4514 54.2242 104.1175 110.1401 123.4286 178.4835 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