Gaussian 09 GINC-KIMIK2072 CBGUSER 000014065 EM64L-G09RevD.01 20-Apr-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 179.53679999999997 0 1 AuxInfo=1/0/N:12,11,6,5,8,7,10,9,1,4,3,2/CRV:7.3,8.3,10.1,11.1/rA:25ClOO1O1CCCCC3C3CCHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s2s3s7;s1s4s8;s2;s11;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13824.inp" -scrdir="/scratch/" chk=000014065.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 000014065 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 35 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 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 1 1 1 1 1 1 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 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 R22 R23 R24 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 11 11 11 12 12 12 10 9 11 9 10 6 7 13 14 8 15 16 9 17 18 10 19 20 12 21 22 23 24 25 1.7421 1.3661 1.4311 1.2234 1.2268 1.5314 1.5287 1.0974 1.0973 1.5284 1.0969 1.0971 1.5126 1.0959 1.0961 1.5187 1.096 1.0962 1.5139 1.0957 1.0957 1.0935 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 9 6 6 6 7 7 13 5 5 5 8 8 15 5 5 5 9 9 17 6 6 6 10 10 19 2 2 3 1 1 4 2 2 2 12 12 21 11 11 11 23 23 24 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 7 13 14 13 14 14 8 15 16 15 16 16 9 17 18 17 18 18 10 19 20 19 20 20 3 7 7 4 8 8 12 21 22 21 22 22 23 24 25 24 25 25 115.5055 112.4501 109.5772 109.4495 109.246 109.4624 106.4769 111.2589 109.7105 109.4895 109.8081 109.6841 106.7848 113.173 109.5551 109.2624 107.897 108.0397 108.8174 112.333 109.6664 109.5881 108.3682 108.1788 108.623 125.8542 108.9622 125.1682 125.4738 111.5077 123.0184 109.011 109.4716 109.465 109.7407 109.7404 109.3979 110.958 110.6045 110.6067 108.8403 108.8437 106.8735 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 11 11 9 9 9 7 7 7 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 5 5 17 17 18 18 6 6 19 19 20 20 2 2 2 21 21 21 22 22 22 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 3 7 12 21 22 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 2 3 2 3 2 3 1 4 1 4 1 4 23 24 25 23 24 25 23 24 25 -0.0061 178.6222 179.9999 -59.9513 59.9554 -178.441 59.8485 -57.0356 -56.7402 -178.4507 64.6652 59.6726 -62.038 -178.922 -179.5963 -59.147 59.9785 58.5145 178.9639 -61.9106 -57.7172 62.7322 -178.1423 177.9847 -61.4449 57.7073 -60.3616 60.2088 179.361 56.693 177.2634 -63.5844 -176.2807 2.3593 62.3314 -119.0286 -55.1624 123.4776 -178.7408 1.1688 59.9424 -120.148 -57.651 122.2586 -179.9968 -59.1032 59.1038 60.1207 -178.9857 -60.7788 -60.1224 60.7712 178.9782 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 150 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 25 25 25 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= 25941 LenC2= 4489 LenP2D= 14774. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.86D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00351 0.00387 0.00388 0.00518 0.00582 0.00599 0.01280 0.02139 0.03578 0.03650 0.03703 0.03771 0.04589 0.04718 0.04832 0.04859 0.05015 0.05245 0.05481 0.05502 0.05672 0.05813 0.08072 0.08222 0.09087 0.09434 0.10201 0.11355 0.12033 0.12132 0.13150 0.13241 0.13579 0.15994 0.16000 0.16209 0.21514 0.21876 0.21895 0.21976 0.22538 0.23653 0.25045 0.25236 0.26047 0.27156 0.29358 0.29560 0.29775 0.30794 0.31030 0.32705 0.33957 0.33977 0.34010 0.34033 0.34098 0.34125 0.34135 0.34160 0.34164 0.34188 0.34238 0.34417 0.37346 0.40811 0.50263 0.87141 0.91882 RFO step: Lambda=-2.00277205D-06. 1 2 0.00095366 0.00000080 0.00000129 0.00000119 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 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 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 3.63308 2.63948 2.83319 2.36787 2.31176 2.91622 2.91048 2.09156 2.09110 2.91535 2.09184 2.09179 2.87417 2.09351 2.09217 2.85361 2.09375 2.09329 2.88064 2.08788 2.08796 2.08844 2.08475 2.08466 2.02438 1.95241 1.92238 1.92357 1.90674 1.90581 1.85003 1.93911 1.92216 1.92274 1.91055 1.91043 1.85705 1.96433 1.93639 1.94101 1.88517 1.88887 1.84294 1.98177 1.94496 1.94606 1.87412 1.87546 1.83345 2.14972 1.92820 2.20526 2.08756 1.92773 2.26790 1.86295 1.88785 1.88792 1.96765 1.96748 1.88695 1.91607 1.93701 1.93654 1.89036 1.89051 1.89207 0.00367 -3.13573 -3.13485 -1.01312 1.02678 -3.14124 1.02204 -1.02111 -1.01708 -3.13698 1.10306 1.01813 -1.10177 3.13827 -3.12559 -1.01094 1.03483 1.02445 3.13911 -1.09831 -0.99160 1.12306 -3.11436 -3.13782 -1.01882 1.02377 -1.01114 1.10786 -3.13274 1.01804 3.13705 -1.10355 -3.09846 0.04541 1.04106 -2.09825 -0.94632 2.19755 -3.13573 0.00730 0.98932 -2.15084 -0.97519 2.16784 3.14102 -1.05294 1.05191 1.07065 -3.12331 -1.01845 -1.07182 1.01741 3.12226 0.00035 -0.00030 -0.00035 -0.00009 -0.00008 0.00023 0.00019 0.00010 0.00008 0.00021 0.00008 0.00009 0.00041 0.00001 0.00002 0.00013 -0.00002 0.00003 0.00015 0.00010 0.00009 0.00010 0.00011 0.00010 0.00037 -0.00009 0.00002 0.00002 0.00004 0.00003 -0.00003 -0.00010 0.00003 0.00003 0.00003 0.00003 -0.00002 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00004 0.00006 -0.00008 0.00000 0.00008 0.00010 -0.00014 0.00004 0.00008 0.00003 0.00003 -0.00007 -0.00008 0.00002 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00004 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00005 -0.00001 -0.00004 0.00004 0.00000 -0.00003 0.00005 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00004 0.00000 0.00001 -0.00001 -0.00004 -0.00003 -0.00006 0.00004 0.00006 0.00003 0.00042 -0.00014 -0.00003 -0.00016 -0.00017 -0.00005 -0.00005 -0.00004 -0.00004 -0.00002 -0.00005 -0.00004 -0.00002 -0.00005 -0.00005 -0.00005 -0.00008 -0.00007 -0.00006 -0.00007 -0.00007 -0.00007 -0.00003 -0.00003 -0.00004 0.00006 -0.00005 -0.00005 -0.00001 0.00002 0.00001 -0.00001 -0.00003 -0.00006 0.00004 0.00002 0.00004 0.00003 -0.00009 -0.00012 0.00003 -0.00001 0.00017 0.00003 -0.00008 -0.00011 0.00002 0.00000 0.00017 0.00015 -0.00004 -0.00010 0.00010 -0.00030 0.00022 0.00003 -0.00004 -0.00003 -0.00006 -0.00007 0.00017 0.00008 0.00002 0.00002 0.00000 -0.00001 -0.00011 -0.00030 0.00016 0.00003 -0.00005 0.00011 0.00005 0.00003 0.00003 0.00005 0.00003 0.00003 0.00001 -0.00001 -0.00001 -0.00003 -0.00004 0.00005 -0.00001 -0.00001 0.00007 -0.00004 -0.00004 0.00004 0.00009 0.00007 0.00016 0.00007 0.00005 0.00014 0.00016 0.00014 0.00023 -0.00023 0.00025 -0.00016 0.00032 -0.00037 0.00011 0.00058 -0.00073 0.00066 -0.00065 0.00046 -0.00085 0.00000 0.00005 -0.00006 0.00006 0.00012 0.00001 -0.00006 0.00000 -0.00012 0.00188 -0.00064 -0.00078 -0.00011 -0.00023 0.00074 0.00061 0.00028 0.00022 0.00068 0.00023 0.00024 0.00126 0.00000 0.00004 0.00017 -0.00010 0.00007 0.00039 0.00027 0.00023 0.00031 0.00029 0.00027 0.00126 -0.00036 0.00013 0.00003 0.00030 0.00014 -0.00022 -0.00052 0.00003 0.00021 0.00009 0.00020 0.00002 -0.00028 0.00006 0.00005 -0.00011 0.00004 0.00027 -0.00034 0.00028 0.00007 -0.00034 -0.00073 0.00112 -0.00027 -0.00002 0.00030 0.00037 -0.00087 0.00050 0.00047 0.00051 0.00052 -0.00059 -0.00065 -0.00015 0.00000 -0.00007 -0.00008 0.00022 0.00025 -0.00031 0.00038 0.00009 0.00038 0.00023 0.00060 0.00039 0.00061 0.00044 0.00062 0.00084 0.00067 0.00044 0.00066 0.00049 0.00001 -0.00028 0.00012 -0.00012 -0.00041 -0.00001 -0.00009 -0.00039 0.00002 0.00024 -0.00025 0.00139 0.00000 -0.00049 0.00114 0.00019 -0.00030 0.00133 -0.00033 -0.00065 -0.00015 -0.00046 -0.00043 -0.00074 -0.00152 -0.00113 -0.00140 -0.00101 -0.00219 -0.00180 0.00005 0.00028 -0.00021 -0.00054 -0.00030 -0.00079 0.00061 0.00084 0.00035 0.00230 -0.00079 -0.00080 -0.00027 -0.00040 0.00069 0.00055 0.00024 0.00018 0.00066 0.00019 0.00020 0.00124 -0.00005 -0.00001 0.00012 -0.00017 0.00001 0.00033 0.00020 0.00017 0.00024 0.00026 0.00024 0.00122 -0.00030 0.00008 -0.00001 0.00029 0.00016 -0.00021 -0.00053 0.00000 0.00014 0.00013 0.00023 0.00007 -0.00025 -0.00003 -0.00007 -0.00008 0.00003 0.00044 -0.00031 0.00019 -0.00004 -0.00032 -0.00073 0.00129 -0.00013 -0.00007 0.00019 0.00046 -0.00118 0.00072 0.00050 0.00047 0.00049 -0.00065 -0.00071 0.00002 0.00008 -0.00006 -0.00006 0.00022 0.00024 -0.00042 0.00008 0.00025 0.00041 0.00017 0.00070 0.00045 0.00064 0.00047 0.00067 0.00086 0.00070 0.00045 0.00065 0.00048 -0.00002 -0.00032 0.00017 -0.00013 -0.00042 0.00006 -0.00013 -0.00042 0.00006 0.00033 -0.00018 0.00154 0.00007 -0.00044 0.00128 0.00035 -0.00016 0.00156 -0.00056 -0.00039 -0.00031 -0.00014 -0.00080 -0.00063 -0.00094 -0.00186 -0.00075 -0.00166 -0.00173 -0.00265 0.00004 0.00033 -0.00027 -0.00047 -0.00018 -0.00079 0.00055 0.00084 0.00023 3.63538 2.63869 2.83238 2.36760 2.31136 2.91691 2.91103 2.09180 2.09128 2.91601 2.09203 2.09199 2.87541 2.09345 2.09215 2.85373 2.09358 2.09330 2.88096 2.08809 2.08813 2.08868 2.08502 2.08490 2.02560 1.95210 1.92246 1.92356 1.90703 1.90597 1.84982 1.93858 1.92216 1.92288 1.91067 1.91065 1.85712 1.96408 1.93636 1.94094 1.88510 1.88890 1.84339 1.98146 1.94515 1.94603 1.87380 1.87473 1.83474 2.14960 1.92813 2.20545 2.08802 1.92655 2.26861 1.86345 1.88832 1.88841 1.96700 1.96676 1.88697 1.91615 1.93696 1.93648 1.89058 1.89075 1.89166 0.00375 -3.13548 -3.13444 -1.01295 1.02748 -3.14080 1.02268 -1.02063 -1.01641 -3.13611 1.10375 1.01858 -1.10112 3.13875 -3.12562 -1.01125 1.03500 1.02432 3.13869 -1.09825 -0.99172 1.12264 -3.11430 -3.13749 -1.01899 1.02531 -1.01108 1.10742 -3.13146 1.01839 3.13689 -1.10199 -3.09903 0.04502 1.04075 -2.09839 -0.94712 2.19692 -3.13667 0.00544 0.98857 -2.15250 -0.97692 2.16519 3.14106 -1.05261 1.05164 1.07018 -3.12349 -1.01924 -1.07127 1.01825 3.12250 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000412 0.000093 0.003290 0.000954 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.148499e-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 R22 R23 R24 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 11 11 11 12 12 12 10 9 11 9 10 6 7 13 14 8 15 16 9 17 18 10 19 20 12 21 22 23 24 25 1.9225 1.3968 1.4993 1.253 1.2233 1.5432 1.5402 1.1068 1.1066 1.5427 1.107 1.1069 1.5209 1.1078 1.1071 1.5101 1.108 1.1077 1.5244 1.1049 1.1049 1.1052 1.1032 1.1032 -DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 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 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 9 6 6 6 7 7 13 5 5 5 8 8 15 5 5 5 9 9 17 6 6 6 10 10 19 2 2 3 1 1 4 2 2 2 12 12 21 11 11 11 23 23 24 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 7 13 14 13 14 14 8 15 16 15 16 16 9 17 18 17 18 18 10 19 20 19 20 20 3 7 7 4 8 8 12 21 22 21 22 22 23 24 25 24 25 25 115.9887 111.8646 110.1443 110.2125 109.248 109.1948 105.999 111.103 110.1314 110.1647 109.4662 109.4593 106.4011 112.5477 110.9468 111.2117 108.0126 108.224 105.593 113.547 111.4377 111.5011 107.3792 107.4562 105.0488 123.17 110.4778 126.3521 119.6081 110.4508 129.941 106.7392 108.1659 108.17 112.7381 112.7281 108.1142 109.783 110.9827 110.9555 108.3098 108.318 108.4077 -DE/DX = 0.0004|-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|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-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 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 11 11 9 9 9 7 7 7 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 5 5 17 17 18 18 6 6 19 19 20 20 2 2 2 21 21 21 22 22 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 9 9 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 3 7 12 21 22 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 2 3 2 3 2 3 1 4 1 4 1 4 23 24 25 23 24 25 23 24 0.2103 -179.6638 -179.6135 -58.0475 58.83 -179.98 58.5588 -58.5051 -58.2745 -179.7357 63.2004 58.3346 -63.1266 179.8095 -179.0834 -57.9223 59.2912 58.6969 179.8579 -62.9286 -56.8142 64.3468 -178.4397 -179.7837 -58.3738 58.6578 -57.9341 63.4757 -179.4926 58.3296 179.7395 -63.2289 -177.5289 2.6019 59.6483 -120.2209 -54.2203 125.9105 -179.6639 0.4184 56.6837 -123.2339 -55.8741 124.2083 179.967 -60.3293 60.2702 61.344 -178.9523 -58.3528 -61.4107 58.2931 -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|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.53679999999997 AuxInfo=1/0/N:12,11,6,5,8,7,10,9,1,4,3,2/CRV:7.3,8.3,10.1,11.1/rA:25ClOO1O1CCCCC3C3CCHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s2s3s7;s1s4s8;s2;s11;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.894036 0.000000 7.861138 2.306646 0.000000 2.649626 7.513054 7.159299 0.000000 5.220578 3.716355 2.848221 4.313644 0.000000 4.087127 4.887550 4.367340 2.794715 1.531400 0.000000 6.573894 2.344584 2.432385 5.213887 1.528663 2.543609 0.000000 2.698330 6.203049 5.242861 2.417006 2.525587 1.528419 3.895347 0.000000 7.757617 1.366066 1.223398 6.655109 2.538636 3.900028 1.512628 5.064139 0.000000 1.742065 7.416205 6.691364 1.226838 3.885477 2.531083 5.073596 1.518652 6.387940 0.000000 10.116364 1.431079 2.715486 8.886644 4.899501 6.199163 3.678146 7.422860 2.365949 8.714129 0.000000 11.285827 2.398207 4.205028 9.810143 6.111225 7.260683 4.725541 8.598484 3.662074 9.786739 1.513911 0.000000 5.282985 3.998773 2.798279 4.728715 1.097364 2.162311 2.155669 2.738819 2.771367 4.149391 5.027574 6.311388 0.000000 5.334903 4.035141 2.764274 4.754426 1.097349 2.160666 2.158429 2.760149 2.768583 4.183772 5.068709 6.371004 1.758258 0.000000 4.407187 5.039582 4.788426 2.749357 2.163673 1.096909 2.787933 2.162299 4.194594 2.782271 6.392372 7.349277 3.068960 2.504619 0.000000 4.373161 4.986241 4.802248 2.711546 2.160970 1.097068 2.762576 2.160837 4.180287 2.751803 6.339178 7.271299 2.520764 3.066013 1.761190 0.000000 6.799337 2.600875 3.102095 5.207154 2.158512 2.778891 1.095869 4.201050 2.123153 5.222518 3.956375 4.820354 3.061702 2.504075 2.573265 3.091553 0.000000 6.755340 2.547224 3.126179 5.186318 2.154928 2.781069 1.096083 4.184030 2.125160 5.194224 3.903526 4.744295 2.491163 3.061071 3.135810 2.548268 1.782472 0.000000 2.878131 6.424839 5.230954 3.103033 2.776479 2.159832 4.203480 1.096023 5.211355 2.134619 7.564921 8.811778 3.092964 2.558312 2.494027 3.066011 4.402596 4.733270 0.000000 2.855154 6.356739 5.202332 3.111822 2.745354 2.158994 4.165663 1.096239 5.168107 2.132330 7.488302 8.720219 2.500882 3.080737 3.066843 2.513325 4.714764 4.348097 1.780557 0.000000 10.195558 2.072165 2.689789 9.141282 5.062783 6.428294 4.017821 7.543288 2.645327 8.881312 1.095684 2.147787 4.949862 5.289421 6.793902 6.515772 4.545733 4.138355 7.729505 7.448228 0.000000 10.290871 2.072121 2.689701 9.199050 5.107823 6.470374 4.033033 7.610434 2.645279 8.953442 1.095734 2.147821 5.309992 5.039503 6.589475 6.781982 4.186206 4.511265 7.594585 7.729961 1.788475 0.000000 12.223911 3.355530 4.833825 10.842290 7.018084 8.241959 5.699776 9.530682 4.505145 10.768616 2.161492 1.093535 7.147501 7.207248 8.360122 8.284457 5.831582 5.759072 9.699565 9.604753 2.496661 2.496694 0.000000 11.374183 2.655614 4.631770 9.755642 6.269992 7.306704 4.824211 8.702357 3.949063 9.818809 2.158185 1.095016 6.648229 6.476743 7.230806 7.356150 4.667385 4.911660 8.875902 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0.32536 -0.31323 -0.16022 0.06909 0.04557 0.02744 0.10058 0.06167 0.17762 0.11227 -0.08270 -0.10520 0.13516 -0.17197 -0.10834 0.97825 0.13375 0.24023 0.64698 -0.90547 0.39931 0.39354 0.04520 -0.33986 -0.81813 -1.70946 -0.99844 0.51358 -0.71181 0.10305 -0.06127 0.04633 -0.01928 0.02029 0.28338 0.01338 -0.02541 -0.00321 0.00970 0.08007 -0.00124 -0.00060 -0.00307 -0.00900 -0.01704 -0.00327 -0.09291 0.00716 0.02658 -0.13560 -0.01174 -0.01094 -0.00057 -0.00235 -0.00007 -0.00193 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74385 1.22400 0.97471 1.01004 1.09377 0.90300 1.79236 1.79641 1.79967 0.22761 0.22719 0.22766 0.79634 0.84882 0.88258 0.69824 0.80017 0.93148 1.13232 0.85931 0.94948 0.87644 0.99764 1.19597 1.26175 0.11802 0.37677 0.45967 1.13248 0.85920 0.97531 0.84143 1.31688 1.07045 1.01214 0.43711 0.19980 0.37014 1.13256 0.85910 0.98479 0.84793 1.31108 1.07778 0.97987 0.40271 0.17614 0.33984 1.17424 0.81425 0.72297 0.60963 0.85297 0.89146 0.93595 0.04341 0.10926 0.21438 1.17424 0.81424 0.72392 0.61067 0.85288 0.89169 0.93756 0.03564 0.10392 0.21728 1.17420 0.81414 0.72628 0.63624 0.86073 0.90626 0.94016 0.08320 0.15820 0.22550 1.17424 0.81416 0.73012 0.60754 0.84715 0.90694 0.94034 0.01158 0.15106 0.23578 1.17457 0.81395 0.80508 0.21981 0.87803 0.86490 0.72473 0.04680 0.07554 0.17498 1.17469 0.81382 0.79968 0.49733 0.88321 0.87751 0.69793 0.08969 0.06521 0.19925 1.17432 0.81426 0.74902 0.57296 0.72908 0.90993 0.98476 0.01364 0.09293 0.19411 1.17418 0.81434 0.72677 0.67241 0.90049 0.89868 0.93866 0.16430 0.16321 0.22910 0.51641 0.27188 0.51620 0.26764 0.51632 0.26333 0.51615 0.26560 0.51170 0.24280 0.51159 0.24362 0.50942 0.22873 0.50949 0.23024 0.51810 0.25824 0.51805 0.25799 0.51180 0.27213 0.51259 0.25842 0.51261 0.25866 3.0561 0.1704 -0.0651 3.0616 -82.9413 -88.1726 -75.1251 -10.3902 -0.4865 0.0588 -0.8617 -6.0929 6.9545 -10.3902 -0.4865 0.0588 267.1676 -17.0299 3.4962 30.8469 23.2925 0.1519 28.1735 -4.4743 0.5246 -1.2539 -6855.5319 -445.6615 -113.0009 10.1681 -25.1373 73.6526 2.3259 -11.8164 1.6455 -1307.7072 -1129.1819 -81.1543 2.9271 -3.7957 41.1690 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.53679999999997 AuxInfo=1/0/N:12,11,6,5,8,7,10,9,1,4,3,2/CRV:7.3,8.3,10.1,11.1/rA:25ClOO1O1CCCCC3C3CCHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s2s3s7;s1s4s8;s2;s11;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.107491 0.000000 8.000133 2.331543 0.000000 2.741657 7.765028 7.355580 0.000000 5.362506 3.770322 2.884523 4.472435 0.000000 4.262609 4.952073 4.415020 2.950482 1.543199 0.000000 6.743430 2.398042 2.478434 5.401341 1.540157 2.554180 0.000000 2.829348 6.278201 5.295515 2.479670 2.544772 1.542738 3.920451 0.000000 7.904681 1.396751 1.253023 6.839919 2.545945 3.914969 1.520947 5.090661 0.000000 1.922541 7.504578 6.744723 1.223329 3.908188 2.553765 5.107131 1.510064 6.420141 0.000000 10.360767 1.499259 2.755529 9.192098 5.001064 6.318070 3.791182 7.545387 2.456406 8.851732 0.000000 11.533211 2.426510 4.244140 10.105536 6.193187 7.357160 4.808244 8.704071 3.725182 9.910611 1.524368 0.000000 5.434445 4.054120 2.831142 4.896853 1.106804 2.186987 2.172787 2.779909 2.780485 4.197016 5.129571 6.398097 0.000000 5.437937 4.067992 2.775901 4.892145 1.106563 2.187678 2.171920 2.781347 2.764844 4.196202 5.132321 6.422291 1.767661 0.000000 4.581977 5.094098 4.840021 2.889959 2.186935 1.106955 2.795045 2.177982 4.208866 2.792186 6.501088 7.430202 3.103946 2.550056 0.000000 4.579469 5.082089 4.871678 2.899300 2.187341 1.106929 2.795126 2.177873 4.218585 2.795099 6.498039 7.408177 2.550135 3.104625 1.772739 0.000000 6.978579 2.638482 3.160880 5.391462 2.195301 2.802227 1.107835 4.236023 2.140711 5.256207 4.054479 4.880264 3.101531 2.552745 2.586430 3.130021 0.000000 6.989256 2.599790 3.190732 5.415784 2.198114 2.816759 1.107126 4.246976 2.142947 5.273159 4.031275 4.831680 2.547800 3.102379 3.149816 2.602763 1.764201 0.000000 2.929933 6.493564 5.266212 3.159550 2.801027 2.203882 4.238610 1.107967 5.234606 2.123058 7.665490 8.901804 3.122651 2.579738 2.560873 3.109917 4.462732 4.804743 0.000000 2.923430 6.486819 5.298761 3.164766 2.804137 2.204496 4.240865 1.107724 5.245351 2.123890 7.665922 8.886188 2.581578 3.128121 3.110327 2.559941 4.797203 4.469805 1.758399 0.000000 10.417251 2.121642 2.688559 9.431851 5.137410 6.526730 4.107724 7.646431 2.704464 9.005211 1.104860 2.201448 5.025107 5.319895 6.883859 6.657244 4.624191 4.261054 7.800799 7.606500 0.000000 10.447904 2.121726 2.701741 9.430516 5.161630 6.536718 4.107469 7.671711 2.710212 9.019950 1.104901 2.201356 5.366617 5.053452 6.649040 6.889978 4.254873 4.602154 7.632203 7.844482 1.789027 0.000000 12.474608 3.399828 4.887766 11.146960 7.113905 8.351426 5.797642 9.648937 4.587603 10.902991 2.164586 1.105152 7.250694 7.268770 8.452368 8.435748 5.905560 5.865251 9.797026 9.785633 2.551714 2.552014 0.000000 11.605603 2.680752 4.670924 10.032079 6.343009 7.390804 4.897865 8.791643 4.006351 9.922747 2.178334 1.103205 6.726851 6.521812 7.298436 7.481628 4.717179 4.982496 8.955558 9.106573 3.115139 2.549758 1.790101 0.000000 11.577140 2.679832 4.662796 10.032355 6.322471 7.381042 4.897161 8.768715 4.001719 9.908423 2.177955 1.103156 6.456818 6.729695 7.512103 7.266815 5.051979 4.668144 9.098904 8.901501 2.549814 3.114797 1.790155 1.789586 0.000000 3.2829466 0.1748302 0.1670558 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 145 145 145 145 145 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 25941 LenC2= 4451 LenP2D= 14577. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.87D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 145 145 145 145 145 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -997.247572413299 -996.919868013136 0.327704400163 -997.491958207701 -0.572090194565 -997.598379301531 -0.106421093830 -997.615245621376 -0.016866319845 -997.623651915417 -0.008406294041 -997.624679103176 -0.001027187759 -997.624762944831 -0.000083841655 -997.624770332104 -0.000007387273 -997.624912960148 -0.000142628043 -997.624911274673 0.000001685474 -997.624913290097 -0.000002015423 -997.624913297711 -0.000000007614 -997.624913336117 -0.000000038406 -997.624913336651 -0.000000000533 -997.624913336778 -0.000000000127 -997.624913336799 -0.000000000021 -997.624913337 17 9.945576909864e+02 -3.832988728089e+03 1.099289696799e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 402653184 MDV= 331333509 LenX= 331333509 LenY= 331309352 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.20237259e+00 6.70276849e-02 -2.56237770e-02 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 17 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.046616699 0.025532847 -0.003441149 -0.004437991 -0.018894758 0.000676352 0.010032306 0.042104716 0.000832641 -0.013149763 -0.014198965 0.000134080 -0.000736157 0.002575630 0.001045211 0.004294895 -0.000501981 -0.000577924 -0.005945261 0.004432392 0.000278991 0.001634302 -0.008547470 -0.000009186 -0.029898202 -0.030309047 -0.001935254 0.052882715 -0.014537837 0.003521496 0.030756187 0.008189323 -0.000752411 -0.003532221 -0.008352088 0.000073343 0.000685237 0.004660744 -0.004677658 0.001039677 0.005080789 0.004059705 -0.001033567 -0.004441126 0.004544208 -0.001177480 -0.004906027 -0.004042395 0.000899020 -0.007920328 0.003190380 0.001674152 -0.007847531 -0.002121211 -0.001786228 0.007936966 0.002940689 -0.001450301 0.007674187 -0.003433348 -0.001009185 0.007436091 -0.003303378 -0.000509986 0.007362609 0.003334258 0.005584069 0.003301261 -0.000247071 0.001175905 -0.002960606 0.005761716 0.000624575 -0.002869792 -0.005852085 0.052882715 0.012793412 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -997.640843664083 -997.641205106828 -0.000361442745 -997.641087742216 0.000117364612 -997.641225960057 -0.000138217841 -997.641230418342 -0.000004458286 -997.641269802212 -0.000039383870 -997.641269722823 0.000000079390 -997.641269854317 -0.000000131494 -997.641269939831 -0.000000085515 -997.641269969371 -0.000000029540 -997.641269969776 -0.000000000405 -997.641269969811 -0.000000000035 -997.641269969830 -0.000000000020 -997.641269970 13 9.937755889623e+02 -3.801262429133e+03 1.083989385284e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 402653184 MDV= 331333509 LenX= 331333509 LenY= 331309352 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= 11935 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 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 -100.696145 -18.818578 -18.808899 -18.766011 -10.057548 -10.033633 -9.961537 -9.945040 -9.924387 -9.920672 -9.913768 -9.900883 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0.961486 0.968212 0.985562 0.998020 1.020554 1.057290 1.069649 1.073444 1.086511 1.102713 1.111472 1.154687 1.179004 1.224784 1.253848 1.348723 1.464258 1.574217 1.640206 1.724462 5.880328 5.901351 5.920032 8.734699 22.355917 22.418079 22.484049 22.519310 22.584296 22.611164 22.643630 22.658352 41.456583 41.501400 41.534550 217.619743 137.016931 29.116116 29.115755 29.117148 15.956952 15.957231 15.959809 15.955874 15.955764 15.957819 15.957969 15.956563 21.398288 20.481132 20.495751 20.497502 2.729620 2.486206 2.813910 1.990238 2.073764 1.695315 1.588042 1.635649 1.602757 1.405123 1.669775 1.965955 0.933424 1.425487 1.132352 1.819478 1.048225 2.066693 2.166649 1.422539 1.468120 1.456771 1.506391 1.288295 1.220845 1.620108 1.264978 1.354071 1.163323 2.068256 2.359215 2.336795 2.246136 2.540967 2.425716 2.178452 2.254932 2.869484 2.161353 1.135641 1.221079 1.121501 1.130144 1.004078 1.167854 1.277733 1.678947 1.182207 1.205335 1.310197 1.190340 1.643645 1.231848 1.400386 1.174532 1.401084 1.442150 1.915701 1.713264 1.293045 1.099297 1.509028 1.136328 1.433719 1.539145 1.862355 1.108938 1.854132 1.703317 1.277858 1.782412 2.125201 1.308669 2.170521 2.148652 2.647327 1.307265 2.430753 1.159786 2.582655 2.473229 3.004704 3.310396 2.491052 2.200846 3.050269 2.366792 3.121516 2.436200 2.739292 2.590878 2.946069 2.661726 2.566354 2.690058 2.802435 2.689101 2.890820 3.002457 2.811757 2.782121 3.118345 3.093725 3.186123 2.987683 2.460233 2.788572 2.458589 2.638594 2.824757 3.115637 2.546530 2.608238 2.784314 2.829295 2.859560 2.634581 2.884611 2.834722 5.060135 5.068208 5.309002 16.521215 16.522227 16.573485 34.800284 57.407719 57.403976 57.405043 57.410625 57.401309 57.382660 57.382643 57.375359 105.846883 105.850207 105.841639 561.814184 9.937755889623D+02 PT942.400S 2017-04-20T12:10:29.000+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 22 23 24 25 Cl O O O C C C C C C C C H H H H H H H H H H H H H 0.022097 -0.227386 -0.214928 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-1.24444 -0.85617 -0.46195 0.11161 -0.16791 0.03705 0.04310 -0.06457 0.23984 0.04295 0.02115 -0.00258 0.01419 0.06629 -0.00063 -0.00090 -0.00354 -0.00822 -0.01540 -0.00387 -0.09080 0.00698 0.02123 -0.13287 -0.01276 -0.00992 -0.00025 -0.00238 0.00000 -0.00174 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74386 1.22399 0.97478 1.01103 1.08713 0.92342 1.79164 1.79536 1.79988 0.22869 0.22820 0.22838 0.77528 0.82468 0.87689 0.77523 0.83964 0.97385 1.13243 0.85925 0.95300 0.89891 0.97400 1.18083 1.25464 0.15147 0.39015 0.47037 1.13254 0.85916 0.97669 0.85737 1.31274 1.05180 1.01131 0.44655 0.21225 0.38007 1.13259 0.85905 0.98993 0.84615 1.28035 1.08417 0.99484 0.38448 0.17706 0.34331 1.17427 0.81427 0.72266 0.62251 0.84288 0.88620 0.93496 0.04407 0.10737 0.21340 1.17427 0.81426 0.72286 0.62824 0.84405 0.88607 0.93451 0.04668 0.10973 0.20551 1.17423 0.81416 0.72467 0.65288 0.85191 0.90058 0.93622 0.07934 0.15530 0.22575 1.17427 0.81418 0.73073 0.61782 0.83296 0.90627 0.94259 -0.00562 0.14856 0.23577 1.17467 0.81394 0.80634 0.25129 0.86180 0.85152 0.71125 0.04158 0.06431 0.18217 1.17489 0.81373 0.80009 0.54225 0.85239 0.84942 0.66576 0.09262 0.06383 0.18668 1.17444 0.81423 0.75082 0.60066 0.69986 0.89519 0.97811 0.02572 0.09269 0.19551 1.17421 0.81437 0.72613 0.68218 0.89323 0.89190 0.93620 0.16338 0.15958 0.23051 0.51178 0.27155 0.51147 0.26899 0.51184 0.27006 0.51193 0.26982 0.50624 0.24633 0.50656 0.24523 0.50202 0.22759 0.50217 0.22754 0.51311 0.25786 0.51318 0.25816 0.50714 0.27987 0.50874 0.26092 0.50874 0.26097 Mulliken charges: 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 Cl O O O C C C C C C C C H H H H H H H H H H H H H -0.101920 -0.265031 -0.240486 -0.091910 -0.362595 -0.366182 -0.515037 -0.397521 0.241119 -0.041671 -0.227233 -0.671695 0.216672 0.219545 0.218091 0.218244 0.247430 0.248212 0.270382 0.270283 0.229029 0.228655 0.212993 0.230343 0.230283 0.00000 1.73798881e+00 -2.02452104e-01 -3.75820748e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4175 -0.5146 -0.0955 4.4484 -92.6574 -87.4732 -75.6117 -6.9715 0.2379 0.1820 -7.4100 -2.2258 9.6357 -6.9715 0.2379 0.1820 360.7895 -24.1700 -0.8533 34.3317 6.4471 -3.1088 31.6485 -6.6038 -0.8368 -1.3739 -7556.7529 -464.5452 -111.9673 134.5817 26.2349 121.4313 2.7369 21.2321 1.3777 -1366.4553 -1185.7406 -84.0495 4.7980 8.8784 55.3165 0 -997.64127 6.365E-9 1.681E-4 -5.5091368,-1.6547996,7.1639364,-5.1831495,0.1768905,0.1353343 C01 [X(C8H13Cl1O3)] 1.7379888 -0.2024521 -0.0375821 @ -0.000232426 0.000277201 -0.000010667 0.000116463 0.000601541 0.000016146 0.000063201 -0.000094879 0.000016520 0.000039186 0.000068940 -0.000046609 0.000046243 0.000198739 0.000007040 -0.000021769 -0.000262749 -0.000015612 -0.000217629 -0.000440431 0.000027657 0.000039995 0.000456839 0.000052622 0.000392649 0.000033055 -0.000035760 0.000113160 -0.000454507 0.000064623 -0.000602439 -0.000352650 0.000018005 0.000140705 0.000058152 -0.000013914 -0.000009256 0.000099482 -0.000055345 -0.000003116 0.000064333 0.000058673 -0.000001689 -0.000056518 0.000060408 -0.000002269 -0.000063220 -0.000062905 0.000008841 0.000004608 0.000008336 -0.000000480 0.000009622 -0.000033972 -0.000039938 -0.000084473 0.000043561 -0.000042010 -0.000066979 -0.000084958 0.000089586 0.000074297 -0.000067131 0.000099059 0.000045731 0.000072361 0.000087791 0.000059370 -0.000001442 -0.000030333 -0.000097739 0.000058259 -0.000033523 -0.000077763 -0.000075895 179.53679999999997 AuxInfo=1/0/N:12,11,6,5,8,7,10,9,1,4,3,2/CRV:7.3,8.3,10.1,11.1/rA:25ClOO1O1CCCCC3C3CCHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s2s3s7;s1s4s8;s2;s11;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000014065 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H13ClO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 179.53679999999997 0 1 AuxInfo=1/0/N:12,11,6,5,8,7,10,9,1,4,3,2/CRV:7.3,8.3,10.1,11.1/rA:25ClOO1O1CCCCC3C3CCHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s2s3s7;s1s4s8;s2;s11;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14364.inp" -scrdir="/scratch/" chk=000014065-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 000014065 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 35 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 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 1 1 1 1 1 1 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 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| 0.000604 0.000166 0.100525 0.034288 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.502997e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 725.8562104337 154 352 154 51 51 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 25 25 25 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 0 0 0 0 179.53679999999997 AuxInfo=1/0/N:12,11,6,5,8,7,10,9,1,4,3,2/CRV:7.3,8.3,10.1,11.1/rA:25ClOO1O1CCCCC3C3CCHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s2s3s7;s1s4s8;s2;s11;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.107491 0.000000 8.000133 2.331543 0.000000 2.741657 7.765029 7.355580 0.000000 5.362506 3.770322 2.884523 4.472435 0.000000 4.262609 4.952073 4.415020 2.950482 1.543199 0.000000 6.743429 2.398042 2.478434 5.401341 1.540157 2.554180 0.000000 2.829348 6.278201 5.295515 2.479669 2.544772 1.542737 3.920450 0.000000 7.904681 1.396752 1.253024 6.839918 2.545944 3.914969 1.520946 5.090660 0.000000 1.922541 7.504578 6.744724 1.223329 3.908188 2.553765 5.107131 1.510065 6.420141 0.000000 10.360766 1.499258 2.755529 9.192097 5.001064 6.318069 3.791182 7.545387 2.456406 8.851732 0.000000 11.533210 2.426510 4.244140 10.105535 6.193186 7.357159 4.808243 8.704070 3.725181 9.910611 1.524367 0.000000 5.434444 4.054120 2.831142 4.896853 1.106803 2.186987 2.172786 2.779908 2.780485 4.197017 5.129571 6.398097 0.000000 5.437937 4.067992 2.775901 4.892146 1.106563 2.187678 2.171920 2.781347 2.764844 4.196203 5.132320 6.422290 1.767661 0.000000 4.581977 5.094098 4.840021 2.889960 2.186935 1.106956 2.795045 2.177982 4.208865 2.792187 6.501087 7.430202 3.103945 2.550056 0.000000 4.579469 5.082089 4.871678 2.899300 2.187341 1.106930 2.795126 2.177873 4.218584 2.795099 6.498038 7.408177 2.550135 3.104625 1.772740 0.000000 6.978578 2.638483 3.160880 5.391462 2.195301 2.802227 1.107835 4.236022 2.140711 5.256207 4.054479 4.880264 3.101530 2.552745 2.586430 3.130021 0.000000 6.989256 2.599791 3.190732 5.415784 2.198114 2.816759 1.107127 4.246976 2.142947 5.273159 4.031275 4.831680 2.547800 3.102379 3.149816 2.602762 1.764201 0.000000 2.929933 6.493564 5.266212 3.159550 2.801028 2.203882 4.238611 1.107968 5.234606 2.123059 7.665490 8.901804 3.122651 2.579738 2.560874 3.109918 4.462732 4.804743 0.000000 2.923430 6.486820 5.298762 3.164766 2.804138 2.204495 4.240865 1.107723 5.245351 2.123889 7.665922 8.886188 2.581579 3.128121 3.110327 2.559941 4.797202 4.469805 1.758399 0.000000 10.417251 2.121642 2.688558 9.431850 5.137410 6.526730 4.107723 7.646430 2.704464 9.005211 1.104860 2.201448 5.025107 5.319895 6.883859 6.657244 4.624191 4.261054 7.800799 7.606500 0.000000 10.447904 2.121725 2.701740 9.430515 5.161630 6.536718 4.107469 7.671710 2.710212 9.019951 1.104901 2.201356 5.366617 5.053452 6.649039 6.889978 4.254873 4.602154 7.632203 7.844482 1.789027 0.000000 12.474607 3.399828 4.887766 11.146960 7.113904 8.351425 5.797642 9.648937 4.587603 10.902991 2.164586 1.105152 7.250694 7.268769 8.452367 8.435748 5.905561 5.865251 9.797026 9.785633 2.551714 2.552014 0.000000 11.605602 2.680752 4.670923 10.032078 6.343009 7.390803 4.897865 8.791642 4.006350 9.922747 2.178333 1.103205 6.726851 6.521811 7.298435 7.481627 4.717179 4.982495 8.955558 9.106573 3.115139 2.549758 1.790101 0.000000 11.577140 2.679832 4.662796 10.032355 6.322471 7.381042 4.897161 8.768714 4.001720 9.908423 2.177955 1.103157 6.456817 6.729695 7.512103 7.266814 5.051979 4.668145 9.098905 8.901501 2.549814 3.114797 1.790155 1.789586 0.000000 C8H13ClO3 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 0 0 0 0 179.53679999999997 AuxInfo=1/0/N:12,11,6,5,8,7,10,9,1,4,3,2/CRV:7.3,8.3,10.1,11.1/rA:25ClOO1O1CCCCC3C3CCHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s2s3s7;s1s4s8;s2;s11;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 3.2829468 0.1748302 0.1670558 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= 25941 LenC2= 4451 LenP2D= 14577. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.87D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 145 145 145 145 145 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -997.298045377627 -996.960807934864 0.337237442763 -997.501607371849 -0.540799436985 -997.608603587737 -0.106996215889 -997.632247012224 -0.023643424487 -997.639989343748 -0.007742331524 -997.641051405290 -0.001062061542 -997.641179186070 -0.000127780781 -997.641190640054 -0.000011453984 -997.641276348707 -0.000085708653 -997.641273165218 0.000003183489 -997.641276758599 -0.000003593381 -997.641276805996 -0.000000047397 -997.641276859604 -0.000000053608 -997.641276861438 -0.000000001834 -997.641276861654 -0.000000000216 -997.641276861694 -0.000000000040 -997.641276861695 -0.000000000001 -997.641276862 18 9.937755952984e+02 -3.801262562595e+03 1.083989480001e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181792. IVT= 91852 IEndB= 91852 NGot= 402653184 MDV= 331333253 LenX= 331333253 LenY= 331309096 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= 11935 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097434. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.73D-15 1.28D-09 XBig12= 1.51D+02 3.79D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.73D-15 1.28D-09 XBig12= 7.82D+01 1.68D+00. 75 vectors produced by pass 2 Test12= 6.73D-15 1.28D-09 XBig12= 5.62D-01 1.02D-01. 75 vectors produced by pass 3 Test12= 6.73D-15 1.28D-09 XBig12= 4.63D-04 3.07D-03. 43 vectors produced by pass 4 Test12= 6.73D-15 1.28D-09 XBig12= 4.90D-08 2.33D-05. 8 vectors produced by pass 5 Test12= 6.73D-15 1.28D-09 XBig12= 2.62D-12 2.10D-07. 2 vectors produced by pass 6 Test12= 6.73D-15 1.28D-09 XBig12= 4.12D-16 4.68D-09. InvSVY: IOpt=1 It= 1 EMax= 6.83D-15 Solved reduced A of dimension 353 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 148.907 11.101 101.233 -0.099 -0.337 69.726 191.444 32.993 219.497 -0.570 -1.069 113.745 (Enter /mnt/data/applications/G09/g09/l716.exe) PT702S 2017-04-20T12:13:33.000+02:00 -100.69614 -18.81858 -18.80890 -18.76601 -10.05755 -10.03363 -9.96154 -9.94504 -9.92439 -9.92067 -9.91377 -9.90088 -9.17488 -6.99917 -6.98859 -6.98692 -1.02334 -1.01066 -0.93370 -0.77081 -0.75000 -0.72199 -0.69942 -0.63951 -0.58334 -0.55019 -0.51156 -0.49865 -0.46107 -0.45596 -0.44455 -0.43931 -0.42354 -0.41851 -0.40569 -0.38830 -0.36900 -0.36462 -0.36026 -0.35576 -0.33601 -0.33152 -0.32241 -0.31880 -0.30525 -0.30464 -0.27495 -0.27086 -0.26100 -0.26075 -0.23269 -0.09365 -0.05075 -0.03899 0.04770 0.06235 0.07350 0.08648 0.10086 0.10507 0.11559 0.12686 0.14452 0.15393 0.15437 0.16115 0.16177 0.16332 0.18080 0.18094 0.18603 0.19200 0.19922 0.20211 0.22261 0.22999 0.24563 0.24751 0.26164 0.26522 0.27501 0.28013 0.28299 0.29989 0.30730 0.31676 0.33297 0.36499 0.36982 0.38139 0.38815 0.41775 0.43080 0.43473 0.44316 0.45110 0.46367 0.49390 0.51147 0.52039 0.56834 0.60700 0.63332 0.65627 0.65985 0.72114 0.72663 0.73928 0.76098 0.76606 0.79939 0.81802 0.82583 0.85168 0.86467 0.87042 0.90119 0.93931 0.96149 0.96821 0.98555 0.99802 1.02055 1.05729 1.06965 1.07344 1.08649 1.10271 1.11147 1.15469 1.17900 1.22478 1.25385 1.34872 1.46426 1.57422 1.64020 1.72447 5.88030 5.90134 5.92005 8.73470 22.35592 22.41808 22.48404 22.51931 22.58430 22.61116 22.64363 22.65835 41.45659 41.50140 41.53455 217.61975 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 22 23 24 25 Cl O O O C C C C C C C C H H H H H H H H H H H H H -0.101917 -0.265048 -0.240506 -0.091895 -0.362613 -0.366199 -0.515013 -0.397496 0.241156 -0.041695 -0.227243 -0.671696 0.216679 0.219549 0.218097 0.218248 0.247422 0.248204 0.270378 0.270277 0.229027 0.228660 0.212993 0.230347 0.230286 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl O O O C C C C C C C C -0.101917 -0.265048 -0.240506 -0.091895 0.073614 0.070145 -0.019387 0.143160 0.241156 -0.041695 0.230444 0.001930 0.00000 1.74541544e+00 1.25363060e-01 2.93745477e-02 1.48907124e+02 1.11014404e+01 1.01232547e+02 -9.87381961e-02 -3.37373277e-01 6.97264664e+01 -15.1516 -3.4255 -0.0032 -0.0018 0.0006 4.1990 15.4143 30.2831 43.2778 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -5.8818 30.2772 43.1308 48.9185 53.8649 96.3910 116.8725 124.5710 152.8165 171.0598 211.4082 249.9098 313.9554 345.6774 385.9869 391.8479 464.2955 470.3295 548.9107 672.9019 713.9246 723.2479 777.4672 797.3740 812.3092 895.0667 905.4760 951.0044 1019.8353 1047.9106 1057.1325 1079.6521 1090.0532 1113.5581 1130.8450 1135.1277 1136.1150 1229.8091 1240.2250 1247.9159 1285.9372 1292.3976 1299.4149 1346.2343 1359.2212 1373.4267 1401.0235 1426.3579 1442.5152 1463.9367 1467.0589 1473.7181 1482.0134 1486.3150 1639.0170 1756.6789 2988.6964 2990.2079 2996.2193 2997.5365 3002.6901 3012.1184 3027.8789 3036.3371 3051.9079 3070.7279 3072.3197 3093.8405 3109.7620 4.8222 4.4794 5.1412 3.2916 2.2982 2.3147 5.5223 2.0213 2.0144 8.8799 5.2471 1.2786 5.7639 3.6307 5.5338 9.9061 2.8616 3.6605 2.6603 6.8300 6.4545 1.1264 1.4027 1.1011 3.6054 1.5184 6.5550 4.5830 2.2744 3.4203 3.3864 1.7735 2.7351 2.2884 1.3446 1.7902 1.9453 1.2886 1.3729 1.1355 1.1344 1.0565 1.5112 1.4444 1.4876 1.7126 1.2694 1.0774 1.0863 1.0402 1.0754 1.0595 1.0951 1.0698 9.7033 10.9521 1.0612 1.0611 1.0607 1.0360 1.0591 1.0582 1.0982 1.0988 1.1014 1.1066 1.1036 1.0984 1.1026 0.0001 0.0024 0.0056 0.0046 0.0039 0.0127 0.0444 0.0185 0.0277 0.1531 0.1382 0.0470 0.3347 0.2556 0.4858 0.8962 0.3635 0.4771 0.4723 1.8221 1.9383 0.3471 0.4996 0.4125 1.4017 0.7167 3.1665 2.4421 1.3937 2.2129 2.2297 1.2180 1.9148 1.6719 1.0131 1.3591 1.4794 1.1482 1.2442 1.0419 1.1052 1.0397 1.5033 1.5424 1.6193 1.9034 1.4680 1.2915 1.3318 1.3134 1.3637 1.3558 1.4171 1.3925 15.3581 19.9128 5.5846 5.5900 5.6106 5.4843 5.6260 5.6566 5.9324 5.9688 6.0441 6.1478 6.1375 6.1948 6.2826 0.8554 3.0978 0.8893 0.1982 0.7422 3.5850 3.9382 0.8620 6.7119 0.5160 5.9328 1.5975 9.1361 1.1785 61.0229 5.5376 0.0680 2.6155 1.4771 33.4141 98.3027 15.9516 0.1823 4.2066 5.1938 4.5606 1.3978 156.3023 40.0882 57.1258 51.5967 0.1132 22.9973 8.1019 45.8849 100.9111 137.5364 0.2037 126.0173 0.0366 0.3667 0.1965 10.3887 32.1329 8.5981 12.9525 18.3575 37.9346 17.7854 12.2352 0.1038 5.1905 20.1477 15.4993 169.5920 239.6722 1.6889 5.9863 2.7163 20.7467 43.6009 20.0400 0.6302 0.0087 0.1971 2.6966 67.4467 29.4768 45.4034 17 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.01 0.16 0.00 0.00 0.05 0.01 0.00 -0.26 0.01 -0.01 -0.21 0.00 -0.01 0.00 0.00 -0.01 -0.06 0.00 -0.01 -0.08 0.00 0.00 0.04 0.00 -0.01 -0.11 0.00 0.00 -0.04 0.00 0.01 0.00 -0.01 0.01 0.29 0.01 0.07 0.06 0.00 -0.08 0.06 -0.01 -0.10 -0.13 0.02 0.07 -0.13 -0.04 -0.05 -0.12 0.04 0.03 -0.12 -0.01 -0.10 0.12 0.00 0.09 0.11 -0.06 -0.16 -0.13 0.08 0.19 -0.11 -0.01 0.03 0.26 0.04 0.19 0.43 -0.09 -0.18 0.41 0.00 0.00 0.08 0.00 0.00 -0.07 0.01 -0.01 0.14 0.00 0.01 0.21 0.00 -0.01 -0.23 0.00 -0.01 -0.19 0.00 -0.01 -0.21 0.00 0.00 -0.16 0.00 -0.01 -0.04 0.00 0.00 0.05 0.00 0.00 0.13 -0.01 0.01 0.15 0.01 -0.03 -0.25 -0.01 0.01 -0.25 -0.02 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