Gaussian 09 GINC-KIMIK2032 CBGUSER 000254509 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 215.56889999999993 0 1 AuxInfo=1/0/N:15,14,9,10,7,8,13,6,11,5,12,1,4,3,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.1/rA:26ClOOO1C3CC3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;;;s2;s2;s5;s5;s7;s8;s1s9s10;s3s4s6;s3;s13;s14;s6;s6;s7;s8;s9;s10;s13;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24508.inp" -scrdir="/scratch/" chk=000254509.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 000254509 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 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 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 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R25 R26 1 2 2 3 3 4 5 5 6 6 6 7 7 8 8 9 9 10 10 13 13 13 14 14 15 15 11 5 6 12 13 12 7 8 12 16 17 9 18 10 19 11 20 11 21 14 22 23 15 24 25 26 1.7245 1.391 1.4346 1.3707 1.4643 1.2054 1.3977 1.4095 1.525 1.1144 1.1059 1.3985 1.0916 1.3914 1.0887 1.396 1.0912 1.4015 1.0909 1.4959 1.1083 1.1077 1.3301 1.0926 1.0818 1.081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 12 2 2 7 2 2 2 12 12 16 5 5 9 5 5 10 7 7 11 8 8 11 1 1 9 3 3 4 3 3 3 14 14 22 13 13 15 14 14 25 2 3 5 5 5 6 6 6 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 14 14 14 15 15 15 6 13 7 8 8 12 16 17 16 17 17 9 18 18 10 19 19 11 20 20 11 21 21 9 10 10 4 6 6 14 22 23 22 23 23 15 24 24 25 26 26 119.0684 118.1647 125.7711 111.7455 122.4707 110.9603 101.3818 111.8729 111.4544 110.5794 110.2937 118.4238 121.6757 119.8515 118.5906 119.7637 121.6453 119.3044 120.1295 120.5648 119.0749 120.5319 120.3929 119.0668 118.8015 122.1314 123.1896 107.7839 129.0034 108.3335 109.583 101.8294 113.0394 112.9506 110.4606 122.8849 114.5006 122.6126 122.9948 124.1652 112.8398 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 5 5 5 13 13 12 12 12 2 2 8 8 2 2 7 7 2 2 16 16 17 17 5 5 18 18 5 5 19 19 7 7 20 20 8 8 21 21 3 3 22 22 23 23 13 13 24 24 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 14 14 14 14 5 5 6 6 6 12 12 13 13 13 7 7 7 7 8 8 8 8 12 12 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 7 8 12 16 17 4 6 14 22 23 9 18 9 18 10 19 10 19 3 4 3 4 3 4 11 20 11 20 11 21 11 21 1 10 1 10 1 9 1 9 15 24 15 24 15 24 25 26 25 26 -17.9675 163.3082 82.9309 -158.6023 -41.083 -0.0746 178.3157 -99.4786 24.2657 141.2396 -179.1287 -1.6791 -0.5331 176.9164 179.0647 -0.6885 0.2915 -179.4617 108.7898 -72.9437 -3.3957 174.8708 -126.4621 51.8044 0.1697 179.7607 -177.3277 2.2632 0.3078 -179.8599 -179.9439 -0.1116 -179.7776 0.4309 0.6333 -179.1582 179.5331 -0.6748 -0.2994 179.4927 179.041 -1.4416 57.3979 -123.0847 -68.9444 110.5731 179.5838 -0.6149 0.1052 179.9064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 156 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 26 26 26 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= 6786 NPrTT= 34277 LenC2= 5823 LenP2D= 19135. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 7.03D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 59 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00224 0.00403 0.00579 0.01761 0.01824 0.02049 0.02052 0.02108 0.02114 0.02127 0.02133 0.02155 0.02186 0.02395 0.02975 0.03223 0.03879 0.04130 0.06059 0.06578 0.06856 0.07144 0.11049 0.11359 0.12078 0.13648 0.14477 0.15033 0.15805 0.15894 0.15976 0.16003 0.16165 0.17176 0.19072 0.20254 0.20980 0.22130 0.22795 0.23204 0.24702 0.25062 0.25779 0.27245 0.27796 0.30322 0.31769 0.32459 0.32863 0.32914 0.33755 0.33838 0.34396 0.34576 0.34694 0.34829 0.34957 0.35309 0.35930 0.38372 0.40007 0.41563 0.42294 0.44884 0.45797 0.45876 0.47681 0.48936 0.51701 0.60108 0.82606 RFO step: Lambda=-8.15828276D-08. 1 2 3 0.00164374 0.00000151 0.00000000 0.00000073 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 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 3.45049 2.66153 2.75243 2.61200 2.85675 2.36697 2.67672 2.67622 2.90518 2.08581 2.09083 2.67390 2.06755 2.66071 2.06675 2.65574 2.06707 2.66601 2.06668 2.84834 2.08439 2.08243 2.56253 2.07581 2.07059 2.07197 2.05509 2.02989 2.17708 2.00448 2.10157 2.02234 1.82423 1.95560 1.88350 1.87847 1.89482 2.08556 2.12784 2.06978 2.09580 2.07543 2.11195 2.08419 2.09612 2.10288 2.07758 2.10214 2.10346 2.08241 2.07911 2.12166 2.18393 1.95679 2.14184 1.91928 1.89995 1.79109 1.95039 1.96112 1.93481 2.15296 2.02692 2.10328 2.12023 2.12065 2.04228 0.02462 -3.12877 1.21477 -2.99834 -0.94986 -0.03595 3.06824 -1.58765 0.55443 2.60551 3.13083 -0.01359 0.00166 3.14042 -3.13196 0.01250 -0.00161 -3.14034 0.48757 -2.69037 -1.54960 1.55564 2.69172 -0.48622 -0.00065 3.14089 -3.13951 0.00203 0.00055 -3.14129 3.13922 -0.00262 3.13952 -0.00040 -0.00202 3.14124 -3.13947 0.00046 0.00236 -3.14089 2.06077 -1.08893 -0.05129 3.08219 -2.23914 0.89434 3.11951 -0.02931 -0.01363 3.12073 0.00001 0.00006 -0.00002 0.00002 0.00003 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00014 0.00001 0.00005 -0.00006 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00005 0.00004 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00009 0.00004 0.00005 -0.00016 0.00002 0.00002 0.00003 0.00004 0.00008 0.00001 -0.00004 -0.00001 -0.00003 -0.00003 0.00000 -0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00014 0.00004 0.00010 -0.00012 0.00003 -0.00008 -0.00015 0.00011 0.00003 0.00000 0.00010 -0.00005 0.00008 -0.00003 -0.00001 -0.00004 0.00005 0.00001 0.00001 -0.00003 -0.00002 0.00002 0.00001 -0.00003 -0.00001 0.00004 0.00001 -0.00009 0.00008 0.00003 0.00004 -0.00008 0.00006 -0.00004 -0.00002 0.00004 -0.00007 0.00003 0.00013 0.00003 -0.00015 -0.00023 -0.00014 0.00098 0.00086 0.00095 0.00010 0.00026 0.00034 0.00046 0.00041 0.00007 0.00014 -0.00002 0.00004 -0.00010 -0.00013 -0.00001 -0.00004 -0.00160 -0.00144 -0.00138 -0.00123 -0.00152 -0.00136 0.00004 -0.00002 -0.00002 -0.00009 0.00002 0.00000 0.00005 0.00003 -0.00003 -0.00003 0.00003 0.00004 0.00000 0.00000 0.00002 0.00002 0.00015 0.00008 0.00004 -0.00003 0.00005 -0.00002 -0.00014 -0.00004 -0.00006 0.00004 -0.00002 0.00006 -0.00015 0.00015 0.00004 0.00001 -0.00005 -0.00002 -0.00003 -0.00005 0.00004 0.00003 0.00000 0.00004 0.00001 0.00003 -0.00001 0.00003 -0.00001 0.00002 0.00000 -0.00001 0.00005 -0.00002 0.00001 -0.00002 0.00021 0.00000 0.00006 -0.00007 0.00002 0.00000 0.00001 -0.00003 -0.00015 0.00013 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00004 0.00005 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00009 0.00009 -0.00010 -0.00002 0.00005 -0.00003 0.00009 0.00001 -0.00003 -0.00001 0.00004 -0.00011 -0.00005 0.00016 -0.00071 -0.00078 0.00051 0.00033 0.00036 -0.00029 0.00015 -0.00046 -0.00057 -0.00054 -0.00030 -0.00062 -0.00022 -0.00054 0.00024 0.00020 0.00017 0.00013 -0.00047 -0.00005 -0.00038 0.00004 -0.00041 0.00002 0.00009 0.00000 0.00040 0.00030 0.00001 0.00002 0.00005 0.00006 0.00009 0.00009 0.00018 0.00019 -0.00014 -0.00015 -0.00014 -0.00015 -0.00003 0.00020 0.00008 0.00031 0.00002 0.00025 0.00033 0.00016 0.00009 -0.00008 0.00007 0.00010 -0.00010 -0.00001 0.00006 0.00002 -0.00003 0.00002 0.00004 -0.00004 0.00000 0.00002 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00000 0.00001 0.00035 0.00003 0.00015 -0.00020 0.00005 -0.00008 -0.00014 0.00008 -0.00012 0.00013 0.00013 -0.00004 0.00008 -0.00004 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00002 -0.00003 0.00002 0.00001 -0.00003 0.00000 0.00003 0.00002 -0.00017 0.00017 -0.00007 0.00002 -0.00003 0.00003 0.00005 -0.00001 0.00001 -0.00008 0.00008 0.00001 -0.00002 0.00001 -0.00094 -0.00092 0.00149 0.00119 0.00131 -0.00019 0.00041 -0.00011 -0.00011 -0.00012 -0.00023 -0.00048 -0.00024 -0.00050 0.00014 0.00008 0.00016 0.00009 -0.00208 -0.00150 -0.00177 -0.00119 -0.00193 -0.00134 0.00013 -0.00003 0.00038 0.00022 0.00004 0.00001 0.00011 0.00009 0.00006 0.00006 0.00022 0.00023 -0.00014 -0.00015 -0.00012 -0.00013 0.00012 0.00028 0.00012 0.00028 0.00007 0.00023 0.00020 0.00013 0.00003 -0.00004 3.45056 2.66163 2.75233 2.61198 2.85681 2.36700 2.67669 2.67624 2.90522 2.08577 2.09083 2.67392 2.06752 2.66072 2.06675 2.65573 2.06706 2.66603 2.06667 2.84835 2.08439 2.08243 2.56256 2.07580 2.07059 2.07198 2.05544 2.02992 2.17723 2.00428 2.10162 2.02226 1.82409 1.95567 1.88338 1.87861 1.89495 2.08552 2.12792 2.06974 2.09579 2.07542 2.11197 2.08420 2.09609 2.10290 2.07755 2.10216 2.10347 2.08238 2.07911 2.12169 2.18396 1.95661 2.14201 1.91921 1.89998 1.79106 1.95042 1.96118 1.93480 2.15297 2.02683 2.10336 2.12024 2.12063 2.04229 0.02368 -3.12969 1.21626 -2.99715 -0.94855 -0.03615 3.06865 -1.58776 0.55432 2.60539 3.13060 -0.01407 0.00141 3.13992 -3.13182 0.01257 -0.00145 -3.14025 0.48549 -2.69187 -1.55137 1.55445 2.68980 -0.48757 -0.00052 3.14086 -3.13913 0.00224 0.00059 -3.14127 3.13933 -0.00253 3.13958 -0.00034 -0.00180 3.14147 -3.13962 0.00031 0.00224 -3.14102 2.06089 -1.08865 -0.05117 3.08247 -2.23907 0.89457 3.11970 -0.02918 -0.01360 3.12070 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000141 0.000019 0.006169 0.001644 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.292294e-07 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 R25 R26 1 2 2 3 3 4 5 5 6 6 6 7 7 8 8 9 9 10 10 13 13 13 14 14 15 15 11 5 6 12 13 12 7 8 12 16 17 9 18 10 19 11 20 11 21 14 22 23 15 24 25 26 1.8259 1.4084 1.4565 1.3822 1.5117 1.2525 1.4165 1.4162 1.5374 1.1038 1.1064 1.415 1.0941 1.408 1.0937 1.4054 1.0938 1.4108 1.0936 1.5073 1.103 1.102 1.356 1.0985 1.0957 1.0964 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 5 12 2 2 7 2 2 2 12 12 16 5 5 9 5 5 10 7 7 11 8 8 11 1 1 9 3 3 4 3 3 3 14 14 22 13 13 15 14 14 25 2 3 5 5 5 6 6 6 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 14 14 14 15 15 15 6 13 7 8 8 12 16 17 16 17 17 9 18 18 10 19 19 11 20 20 11 21 21 9 10 10 4 6 6 14 22 23 22 23 23 15 24 24 25 26 26 117.7481 116.3042 124.7372 114.8482 120.4112 115.8717 104.5206 112.0474 107.9168 107.6287 108.565 119.4939 121.9161 118.5897 120.0803 118.9134 121.0061 119.4154 120.0985 120.4861 119.0368 120.4438 120.5195 119.3134 119.1241 121.5624 125.1302 112.1155 122.7182 109.9668 108.8594 102.6218 111.7493 112.3642 110.8566 123.3555 116.1337 120.5091 121.4804 121.5045 117.0139 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 6 6 5 5 5 13 13 12 12 12 2 2 8 8 2 2 7 7 2 2 16 16 17 17 5 5 18 18 5 5 19 19 7 7 20 20 8 8 21 21 3 3 22 22 23 23 13 13 24 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 14 14 14 5 5 6 6 6 12 12 13 13 13 7 7 7 7 8 8 8 8 12 12 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 7 8 12 16 17 4 6 14 22 23 9 18 9 18 10 19 10 19 3 4 3 4 3 4 11 20 11 20 11 21 11 21 1 10 1 10 1 9 1 9 15 24 15 24 15 24 25 26 25 1.4106 -179.2655 69.6012 -171.7923 -54.4229 -2.06 175.7975 -90.9657 31.7665 149.285 179.3835 -0.7785 0.0949 179.933 -179.4481 0.7159 -0.0924 -179.9283 27.9358 -154.1469 -88.7857 89.1315 154.2243 -27.8585 -0.0373 179.9596 -179.8808 0.1161 0.0316 -179.9825 179.8641 -0.15 179.8814 -0.0232 -0.1155 179.98 -179.8786 0.0261 0.1355 -179.9598 118.0733 -62.3912 -2.9389 176.5966 -128.2935 51.242 178.7347 -1.6792 -0.7812 -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 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 0 215.56889999999993 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24 H 1S 2S 25 H 1S 2S 26 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|26 H 1S|2S 0.74381 1.22406 0.97417 1.01021 1.08503 0.92505 1.78799 1.80155 1.79964 0.22801 0.22715 0.22774 0.74144 0.91133 0.88219 0.62965 0.91825 0.90316 1.13228 0.85938 0.94276 0.90144 1.02383 1.16492 1.26336 0.19038 0.35275 0.42029 1.13237 0.85929 0.95204 0.87899 1.02545 1.22783 1.18454 0.18622 0.42365 0.38714 1.13245 0.85921 0.97485 0.83157 1.26334 1.04949 1.10068 0.41701 0.30396 0.26601 1.17443 0.81404 0.77876 0.27988 0.79983 0.92779 0.82517 -0.04932 -0.05340 0.15507 1.17432 0.81412 0.74541 0.66250 0.81260 0.91363 0.89791 0.09372 0.18419 0.13094 1.17429 0.81412 0.75126 0.50763 0.94223 0.90257 0.80949 0.09319 0.10020 0.20896 1.17433 0.81410 0.75245 0.53397 0.89807 0.92528 0.81431 0.04300 0.18951 0.21607 1.17435 0.81405 0.75133 0.52571 0.89622 0.92476 0.80762 -0.03336 0.14085 0.21510 1.17436 0.81409 0.75395 0.49793 0.93272 0.89788 0.79812 0.12495 0.01374 0.17186 1.17435 0.81402 0.75244 0.60727 0.82325 0.93389 0.84885 -0.02081 0.03501 0.19976 1.17456 0.81399 0.81291 0.19207 0.82584 0.78009 0.87351 0.06686 0.10226 0.09061 1.17437 0.81415 0.75153 0.64281 0.79809 0.96314 0.84959 0.07689 0.16981 0.11321 1.17445 0.81418 0.76695 0.41694 0.87590 0.81016 0.91211 0.04950 0.11762 0.10807 1.17439 0.81431 0.75412 0.56788 0.89016 0.83578 0.91548 0.16426 0.24530 0.19775 0.50479 0.23149 0.50943 0.26614 0.50895 0.20875 0.51287 0.22457 0.51334 0.23288 0.51382 0.23117 0.50394 0.24328 0.50977 0.24536 0.51294 0.24790 0.51785 0.25325 0.51878 0.25834 3.6438 -0.2045 -1.3957 3.9073 -91.0003 -92.3737 -93.3289 4.9421 4.6044 -2.7795 1.2340 -0.1394 -1.0946 4.9421 4.6044 -2.7795 201.3904 -53.3280 -47.3361 17.0716 -28.7309 -4.0286 48.9015 -16.1180 -15.6563 -10.7670 -7085.1806 -525.8725 -459.5666 209.1373 413.8462 -47.1982 -117.6851 226.7397 -125.4543 -1223.2330 -1266.8629 -169.8579 -64.2321 58.3565 -17.7219 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 0 215.56889999999993 AuxInfo=1/0/N:15,14,9,10,7,8,13,6,11,5,12,1,4,3,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.1/rA:26ClOOO1C3CC3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;;;s2;s2;s5;s5;s7;s8;s1s9s10;s3s4s6;s3;s13;s14;s6;s6;s7;s8;s9;s10;s13;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.032600 0.000000 7.073195 2.765104 0.000000 7.783534 3.665495 2.339203 0.000000 4.628488 1.408420 3.278148 4.155792 0.000000 6.909278 1.456526 2.423620 2.452334 2.452615 0.000000 4.116344 2.502702 3.574194 3.856985 1.416457 2.896531 0.000000 4.109042 2.380247 4.262140 5.506012 1.416195 3.717141 2.458215 0.000000 2.796721 3.769356 4.714061 5.056566 2.445810 4.310382 1.414968 2.829990 0.000000 2.798535 3.687307 5.252762 6.401493 2.446806 4.897022 2.838912 1.407988 2.457830 0.000000 1.825920 4.207288 5.424342 6.194879 2.802572 5.114509 2.435253 2.429202 1.405359 1.410791 0.000000 7.171649 2.537538 1.382209 1.252548 3.163985 1.537352 3.220393 4.442573 4.525069 5.460400 5.474952 0.000000 7.805877 4.264223 1.511728 2.792857 4.605949 3.825763 4.652706 5.510345 5.588791 6.318860 6.337074 2.459210 0.000000 9.255033 5.103257 2.472522 3.443644 5.744512 4.519735 5.962668 6.630679 7.006877 7.580673 7.731800 3.250451 1.507274 0.000000 10.272805 6.097833 3.533314 3.695555 6.779046 5.262036 6.844834 7.789506 7.906849 8.734384 8.770643 3.925216 2.521571 1.356032 0.000000 7.897227 2.036154 2.903903 2.949997 3.322518 1.103762 3.962286 4.413311 5.368666 5.706148 6.082570 2.150762 4.243024 4.586468 5.251520 0.000000 6.828197 2.134358 3.302862 2.599463 2.739827 1.106420 2.791286 4.073838 4.145858 5.096127 5.105513 2.148924 4.580712 5.345054 5.931412 1.794459 0.000000 4.960204 2.806790 3.389561 3.034949 2.200465 2.612829 1.094103 3.460689 2.163528 3.932764 3.418196 2.700892 4.359623 5.619506 6.323192 3.702288 2.280731 0.000000 4.981312 2.557038 4.550795 6.016406 2.167819 4.010827 3.440040 1.093675 3.923463 2.182895 3.430406 4.851453 5.840774 6.783103 7.995725 4.465520 4.524983 4.356503 0.000000 2.927212 4.673100 5.304242 5.300905 3.439398 4.976720 2.179679 3.923818 1.093847 3.447180 2.175159 5.011566 5.993485 7.446344 8.222961 6.065752 4.665396 2.487128 5.017310 0.000000 2.928572 4.556588 6.135191 7.440724 3.441060 5.859145 3.932528 2.176905 3.446365 1.093638 2.180238 6.453189 7.162944 8.382524 9.591145 6.589022 6.107861 5.026313 2.525517 4.346910 0.000000 7.772017 4.702240 2.140082 2.431692 4.889593 4.070691 4.614146 5.926181 5.468097 6.611398 6.395161 2.565130 1.103011 2.172695 2.664352 4.618117 4.594461 4.124229 6.419749 5.677735 7.528056 0.000000 7.418459 4.560268 2.056140 3.746113 4.685199 4.451047 4.779250 5.351025 5.513302 6.014684 6.073063 3.252098 1.101976 2.179497 3.300377 4.945756 5.247777 4.699472 5.664115 5.951043 6.756217 1.815623 0.000000 9.563936 5.178866 2.824778 4.230419 5.927715 4.799201 6.381599 6.648147 7.442049 7.668779 8.009252 3.781331 2.221954 1.098473 2.134923 4.711701 5.753132 6.186339 6.626433 8.004631 8.375542 3.130241 2.561802 0.000000 11.304458 6.877380 4.435292 4.604880 7.674857 6.033388 7.836709 8.651298 8.940212 9.658725 9.773075 4.816596 3.522986 2.142710 1.095709 5.855688 6.728546 7.324886 8.763873 9.289319 10.485541 3.757374 4.217305 2.485948 0.000000 10.197671 6.355023 3.822966 3.398673 6.918462 5.386503 6.763920 8.033634 7.769827 8.894371 8.760270 3.953116 2.776911 2.143574 1.096439 5.503855 5.879716 6.109505 8.373101 7.946600 9.813633 2.458339 3.626607 3.118021 1.869253 0.000000 1.1194548 0.2082757 0.1981353 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= 172 172 172 172 172 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6786 NPrTT= 34277 LenC2= 5964 LenP2D= 19609. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 7.53D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 170 170 170 170 170 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1110.25619839998 -1110.24739272686 0.008805673121 -1110.41127038247 -0.163877655616 -1109.97653438531 0.434735997169 -1110.48598227424 -0.509447888938 -1110.52606971125 -0.040087437010 -1110.52782945809 -0.001759746840 -1110.52788935073 -0.000059892632 -1110.52789959693 -0.000010246206 -1110.52790227657 -0.000002679637 -1110.52813012708 -0.000227850515 -1110.52813047246 -0.000000345380 -1110.52813034735 0.000000125113 -1110.52813061177 -0.000000264416 -1110.52813061641 -0.000000004646 -1110.52813061710 -0.000000000688 -1110.52813061722 -0.000000000117 -1110.52813061722 -0.000000000002 -1110.52813062 18 1.107075225137e+03 -4.618396659924e+03 1.397967388950e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.43357005e+00 -8.04442434e-02 -5.49099210e-01 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 17 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.041929783 0.014430877 0.018805635 -0.001694492 -0.008337448 -0.000074427 0.004115629 -0.014482367 -0.011418354 -0.018821596 0.044555980 0.052147435 -0.003135734 -0.013816230 -0.002668341 0.007832544 -0.005889416 -0.013654003 0.007277640 0.007206627 -0.002006034 0.000035386 0.001032668 0.001502247 -0.000904521 0.005629901 0.001270965 -0.006081290 -0.005431904 -0.000028063 0.021128432 -0.006878921 -0.009099335 0.013201912 -0.031384012 -0.051198297 -0.001088851 -0.012730624 0.006782051 -0.010810780 -0.003515845 -0.005906663 0.020130828 0.011694168 0.006213827 0.003342510 0.011883715 0.006113988 -0.000546907 0.001822035 0.000463968 0.000077288 -0.000281885 0.000610603 0.001355789 -0.002171525 -0.001505959 -0.000742841 0.001537688 0.000812281 -0.002169193 -0.000709192 0.000213081 0.002047487 -0.000638355 -0.001363380 0.002647155 0.004132463 0.003946745 0.001956097 0.002176315 -0.003323565 0.004254600 0.006508620 -0.007516920 -0.001477309 -0.006343334 0.010880516 0.052147435 0.013576810 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1110.54726847932 -1110.54763618186 -0.000367702542 -1110.54762918953 0.000006992335 -1110.54763916080 -0.000009971278 -1110.54768794114 -0.000048780339 -1110.54768489096 0.000003050182 -1110.54768871559 -0.000003824626 -1110.54768864098 0.000000074604 -1110.54768876405 -0.000000123070 -1110.54768876717 -0.000000003119 -1110.54768876727 -0.000000000101 -1110.54768876732 -0.000000000047 -1110.54768876732 0.000000000000 -1110.54768877 13 1.106157025648e+03 -4.630709715612e+03 1.404675085275e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 V V V V V V V V V V V V V V V -100.700838 -18.821295 -18.808641 -18.777283 -10.045143 -9.983048 -9.978779 -9.970334 -9.965667 -9.926802 -9.925754 -9.925372 -9.923951 -9.919510 -9.915612 -9.179851 -7.005620 -6.991817 -6.991610 -1.024503 -0.985117 -0.946489 -0.810319 -0.763281 -0.738267 -0.707095 -0.694777 -0.661534 -0.638801 -0.574689 -0.554485 -0.535366 -0.514681 -0.504723 -0.460637 -0.459038 -0.438071 -0.433628 -0.422822 -0.418017 -0.407121 -0.401742 -0.392572 -0.381704 -0.369038 -0.357629 -0.348866 -0.337295 -0.328005 -0.321610 -0.313778 -0.297858 -0.273494 -0.268829 -0.267502 -0.255130 -0.243722 -0.240242 -0.201505 -0.067999 -0.055259 -0.051975 -0.039458 -0.013429 0.037712 0.057931 0.086737 0.088480 0.100195 0.102615 0.111700 0.113181 0.133552 0.134878 0.140326 0.145168 0.150997 0.163132 0.164537 0.180724 0.185716 0.200085 0.210300 0.218213 0.231413 0.244295 0.262523 0.268485 0.274705 0.281213 0.289676 0.292555 0.298788 0.310187 0.319798 0.325569 0.330775 0.336118 0.348623 0.351687 0.357008 0.364174 0.381726 0.384914 0.387424 0.401312 0.405703 0.409209 0.417038 0.422699 0.436928 0.449647 0.472183 0.475872 0.492462 0.502578 0.517995 0.522481 0.556176 0.594777 0.606721 0.611017 0.627436 0.639449 0.675635 0.687608 0.692477 0.722713 0.734335 0.756501 0.783550 0.814036 0.826303 0.837437 0.858840 0.873076 0.888031 0.905974 0.928545 0.945699 0.949226 0.964892 0.983755 1.013178 1.036437 1.058192 1.069940 1.083155 1.107483 1.147687 1.155886 1.171699 1.208552 1.250277 1.274216 1.314533 1.334170 1.455764 1.663236 1.709009 1.801096 5.876911 5.907712 5.911703 8.801538 22.245844 22.362302 22.387209 22.496062 22.542906 22.553143 22.556940 22.607120 22.659015 22.674332 22.758733 41.491702 41.525352 41.553778 217.702523 137.016912 29.115552 29.115941 29.117065 15.956746 15.957056 15.957154 15.958623 15.956686 15.955030 15.955256 15.956864 15.954888 15.954647 15.956981 21.398086 20.479084 20.497606 20.497490 2.472551 2.556495 2.814814 1.870161 2.302804 1.625326 1.763320 1.683540 1.974367 1.760397 1.486084 1.844120 1.621627 1.373562 1.441699 1.276758 1.377774 1.733525 1.353591 1.268377 2.167335 1.485440 1.426729 1.238112 1.541268 1.420596 1.391924 1.867024 1.526979 1.395204 1.718139 1.938715 2.134528 2.275124 2.121973 2.382499 1.407041 1.188205 2.183559 1.909559 2.126790 1.501007 1.583486 1.704112 2.656285 2.093765 2.049829 1.714951 1.701032 1.482590 1.197620 1.137832 1.220241 1.726171 1.710163 1.398266 1.282697 1.493738 1.676095 1.472487 1.491976 1.614016 0.912150 0.836178 1.836306 1.414974 1.468027 1.728528 1.554579 1.589381 1.554859 1.385781 1.664165 1.359570 1.290173 1.818069 1.326450 1.768205 1.547708 1.713942 1.738603 1.880850 1.791969 1.519109 1.872412 2.047791 1.703375 1.786495 2.029139 2.092651 2.136588 1.954619 1.955715 1.892648 2.143198 1.790621 2.832733 2.044927 2.227423 3.113331 2.529268 2.731264 2.236911 2.659756 2.698255 2.493360 3.158420 2.546246 2.635637 2.735438 2.533545 2.940569 2.717788 2.914965 2.726208 2.825529 2.761358 2.750879 2.815424 2.828536 2.881569 2.886099 2.996637 3.000116 2.783401 3.066526 2.824614 3.028433 2.934892 2.910902 3.054923 2.674960 2.625294 2.738984 3.005011 2.768478 2.740069 2.794065 3.028945 5.066101 5.270871 5.404056 16.519553 16.516319 16.579563 34.856723 57.408171 57.401454 57.401736 57.405441 57.391182 57.386601 57.407799 57.393408 57.395013 57.396098 57.382741 105.848791 105.841813 105.841254 561.910523 1.106157025648D+03 PT8604.500S 2018-02-14T06:34:58.000+01:00 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 26 Cl O O O C C C C C C C C C C C H H H H H H H H H H H -0.020435 -0.251380 -0.257511 -0.198575 0.347759 -0.429339 -0.303947 -0.361096 -0.216622 -0.179609 -0.168021 0.267302 -0.353584 -0.045886 -0.559426 0.263721 0.224429 0.282300 0.262557 0.253772 0.255006 0.252775 0.244871 0.239156 0.228901 0.222882 0.00000 -9.98305 -9.97878 -9.97033 -9.96567 -9.92680 -9.92575 -9.92537 -9.92395 -9.91951 -9.91561 -9.17985 -7.00562 -6.99182 -6.99161 -1.02450 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0.10938 0.42339 0.05594 -0.03462 0.05611 0.14291 0.05283 -0.00858 -0.14986 0.01097 -0.07921 0.25352 0.31605 0.44788 0.29528 -2.16792 -1.75930 1.11307 0.05285 -0.05411 -0.08393 -0.35080 0.57292 -0.07882 0.01763 0.28461 0.32351 -0.00033 -0.39423 -0.20139 0.04250 -0.67104 0.10923 -0.40826 0.10638 -0.46805 -0.45813 0.47564 -0.12817 0.42731 0.18655 -0.08072 -0.64819 0.16836 0.04082 -0.50880 -0.39314 0.38466 -0.07517 2.31728 -1.12249 -0.59791 -0.52886 -0.54092 1.53830 -2.02099 -0.12807 0.17739 0.15778 0.04453 -0.00122 -0.00052 -0.00246 -0.00491 -0.00532 -0.04831 0.01830 -0.00223 -0.04698 0.03495 -0.00216 -0.00078 0.06584 -0.00727 -0.00043 -0.00359 -0.00389 0.00085 -0.00089 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 26 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|26 H 1S|2S 0.74383 1.22403 0.97451 1.01053 1.08678 0.92866 1.79059 1.80312 1.79388 0.22848 0.22736 0.22834 0.76619 0.92715 0.80680 0.74275 0.97244 0.80936 1.13233 0.85934 0.94572 0.90738 1.08237 1.15143 1.19608 0.27256 0.33314 0.36818 1.13244 0.85922 0.95661 0.89255 1.15271 1.16815 1.08367 0.37723 0.34013 0.26810 1.13255 0.85914 0.97717 0.85681 1.11707 1.07118 1.18397 0.37243 0.25360 0.41674 1.17446 0.81406 0.77846 0.28779 0.79416 0.94390 0.79315 0.02888 -0.09514 0.09159 1.17436 0.81410 0.74548 0.66131 0.84412 0.84770 0.92001 0.11182 0.13909 0.16348 1.17432 0.81417 0.74897 0.51625 0.88297 0.90780 0.84650 0.14508 0.12543 0.16200 1.17435 0.81412 0.75149 0.54744 0.86002 0.91628 0.85005 0.10766 0.16517 0.17605 1.17438 0.81408 0.75256 0.53687 0.85273 0.91866 0.84222 0.05620 0.09009 0.17612 1.17439 0.81412 0.75505 0.51359 0.87449 0.91015 0.82881 0.13847 0.06775 0.10378 1.17448 0.81403 0.74765 0.64829 0.79355 0.93940 0.80688 0.06780 0.00952 0.11924 1.17465 0.81397 0.81042 0.23901 0.80313 0.81819 0.81528 0.10704 0.07203 0.08508 1.17444 0.81413 0.75158 0.66238 0.80632 0.99173 0.78761 0.06956 0.18739 0.11688 1.17448 0.81421 0.76345 0.43581 0.87689 0.92993 0.77256 -0.02300 0.08521 0.21035 1.17450 0.81428 0.76213 0.58157 0.92604 0.92644 0.74169 0.16608 0.16529 0.26580 0.50744 0.23031 0.50748 0.25523 0.51392 0.22989 0.51039 0.23103 0.51139 0.23364 0.51144 0.23151 0.50847 0.25495 0.51238 0.25480 0.51320 0.25213 0.51223 0.26518 0.51075 0.25870 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 26 Cl O O O C C C C C C C C C C C H H H H H H H H H H H -0.064805 -0.248527 -0.230822 -0.240643 0.388684 -0.421459 -0.323494 -0.362623 -0.213926 -0.180592 -0.120840 0.261203 -0.362007 -0.039890 -0.523820 0.262258 0.237293 0.256188 0.258581 0.254976 0.257056 0.236578 0.232817 0.234672 0.222588 0.230554 0.00000 1.07683154e+00 -2.37081469e-01 -2.04833818e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7370 -0.6026 -0.5206 2.8505 -93.9212 -93.5120 -93.8802 -1.9224 5.3978 1.1852 -0.1501 0.2591 -0.1090 -1.9224 5.3978 1.1852 157.9753 -55.7049 -69.4663 -9.0747 -31.4867 -31.4411 34.0856 -4.0955 -9.9767 3.3430 -5401.8329 -580.6561 -943.2125 -202.3237 441.1014 -263.0514 43.8082 377.7819 5.3726 -984.1506 -1161.8709 -251.7509 42.7164 146.0393 -89.4612 0 -1110.5476888 3.659E-9 1.828E-5 -0.1115863,0.1926615,-0.0810753,-1.429246,4.013097,0.8811368 C01 [X(C11H11Cl1O3)] 1.0768315 -0.2370815 -0.2048338 @ -0.000009006 -0.000000805 0.000009954 0.000052053 0.000030188 -0.000001690 -0.000029762 -0.000033878 -0.000021664 0.000005561 0.000035904 0.000027448 -0.000048981 0.000017564 0.000039761 -0.000020458 -0.000019345 -0.000032701 -0.000006067 0.000002154 -0.000012865 0.000008529 -0.000009607 -0.000003736 -0.000016277 -0.000000611 0.000005945 0.000001370 -0.000014562 -0.000003404 0.000017204 0.000009065 -0.000002064 0.000040641 -0.000004993 -0.000063962 0.000008825 0.000005605 0.000040860 0.000008327 -0.000015222 -0.000011176 0.000014740 0.000013972 -0.000006884 -0.000007441 -0.000010066 0.000019035 -0.000010800 -0.000001562 0.000005333 -0.000003446 -0.000006951 0.000024371 0.000000732 -0.000003229 -0.000001600 0.000007193 -0.000004597 0.000001387 0.000002582 -0.000000081 0.000006529 0.000000611 -0.000000192 -0.000000500 -0.000002018 0.000006175 -0.000008072 -0.000010630 0.000002510 -0.000001815 -0.000000578 0.000000169 -0.000009836 -0.000002903 0.000002396 0.000001346 215.56889999999993 AuxInfo=1/0/N:15,14,9,10,7,8,13,6,11,5,12,1,4,3,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.1/rA:26ClOOO1C3CC3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;;;s2;s2;s5;s5;s7;s8;s1s9s10;s3s4s6;s3;s13;s14;s6;s6;s7;s8;s9;s10;s13;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000254509 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H11ClO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 215.56889999999993 0 1 AuxInfo=1/0/N:15,14,9,10,7,8,13,6,11,5,12,1,4,3,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.1/rA:26ClOOO1C3CC3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;;;s2;s2;s5;s5;s7;s8;s1s9s10;s3s4s6;s3;s13;s14;s6;s6;s7;s8;s9;s10;s13;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6918.inp" -scrdir="/scratch/" chk=000254509-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 000254509 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 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 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 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000162 0.000053 0.116236 0.033746 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.986953e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1009.3298662754 180 416 180 59 59 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 26 26 26 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 0 215.56889999999993 AuxInfo=1/0/N:15,14,9,10,7,8,13,6,11,5,12,1,4,3,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.1/rA:26ClOOO1C3CC3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;;;s2;s2;s5;s5;s7;s8;s1s9s10;s3s4s6;s3;s13;s14;s6;s6;s7;s8;s9;s10;s13;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.032600 0.000000 7.073195 2.765103 0.000000 7.783534 3.665496 2.339203 0.000000 4.628489 1.408419 3.278148 4.155793 0.000000 6.909278 1.456526 2.423620 2.452334 2.452615 0.000000 4.116344 2.502702 3.574194 3.856986 1.416458 2.896531 0.000000 4.109042 2.380246 4.262140 5.506012 1.416195 3.717141 2.458215 0.000000 2.796721 3.769357 4.714061 5.056567 2.445811 4.310383 1.414968 2.829990 0.000000 2.798536 3.687307 5.252762 6.401494 2.446806 4.897022 2.838912 1.407988 2.457831 0.000000 1.825920 4.207289 5.424343 6.194879 2.802573 5.114510 2.435253 2.429202 1.405359 1.410792 0.000000 7.171649 2.537538 1.382209 1.252549 3.163985 1.537353 3.220394 4.442573 4.525070 5.460401 5.474953 0.000000 7.805876 4.264223 1.511728 2.792857 4.605948 3.825764 4.652706 5.510346 5.588792 6.318860 6.337075 2.459210 0.000000 9.255033 5.103258 2.472522 3.443644 5.744512 4.519736 5.962668 6.630680 7.006878 7.580674 7.731801 3.250451 1.507275 0.000000 10.272805 6.097833 3.533314 3.695555 6.779045 5.262037 6.844834 7.789507 7.906849 8.734385 8.770643 3.925216 2.521571 1.356032 0.000000 7.897227 2.036155 2.903903 2.949997 3.322518 1.103762 3.962286 4.413312 5.368667 5.706148 6.082571 2.150762 4.243024 4.586468 5.251520 0.000000 6.828197 2.134359 3.302862 2.599464 2.739827 1.106420 2.791286 4.073838 4.145858 5.096127 5.105514 2.148925 4.580712 5.345054 5.931413 1.794459 0.000000 4.960203 2.806790 3.389560 3.034949 2.200465 2.612829 1.094102 3.460689 2.163528 3.932764 3.418196 2.700892 4.359624 5.619506 6.323193 3.702289 2.280731 0.000000 4.981312 2.557038 4.550795 6.016406 2.167819 4.010827 3.440040 1.093675 3.923464 2.182894 3.430406 4.851453 5.840774 6.783103 7.995725 4.465520 4.524983 4.356503 0.000000 2.927212 4.673100 5.304241 5.300905 3.439399 4.976720 2.179679 3.923818 1.093847 3.447181 2.175160 5.011566 5.993485 7.446344 8.222961 6.065753 4.665396 2.487128 5.017311 0.000000 2.928572 4.556588 6.135191 7.440724 3.441060 5.859144 3.932528 2.176905 3.446365 1.093638 2.180237 6.453189 7.162943 8.382524 9.591145 6.589022 6.107861 5.026312 2.525517 4.346910 0.000000 7.772017 4.702240 2.140082 2.431692 4.889593 4.070692 4.614146 5.926182 5.468097 6.611399 6.395161 2.565130 1.103010 2.172695 2.664352 4.618117 4.594461 4.124230 6.419749 5.677734 7.528056 0.000000 7.418458 4.560268 2.056140 3.746113 4.685199 4.451047 4.779250 5.351025 5.513302 6.014684 6.073063 3.252098 1.101976 2.179498 3.300378 4.945756 5.247777 4.699472 5.664114 5.951042 6.756216 1.815623 0.000000 9.563936 5.178865 2.824777 4.230419 5.927714 4.799201 6.381598 6.648147 7.442049 7.668779 8.009252 3.781330 2.221954 1.098473 2.134923 4.711701 5.753132 6.186339 6.626433 8.004631 8.375542 3.130241 2.561802 0.000000 11.304459 6.877380 4.435293 4.604880 7.674857 6.033389 7.836710 8.651299 8.940213 9.658726 9.773076 4.816597 3.522986 2.142710 1.095709 5.855688 6.728546 7.324887 8.763873 9.289319 10.485541 3.757374 4.217305 2.485948 0.000000 10.197670 6.355023 3.822966 3.398672 6.918462 5.386503 6.763920 8.033634 7.769827 8.894371 8.760270 3.953116 2.776911 2.143573 1.096439 5.503855 5.879716 6.109505 8.373101 7.946599 9.813632 2.458339 3.626607 3.118021 1.869253 0.000000 C11H11ClO3 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 0 215.56889999999993 AuxInfo=1/0/N:15,14,9,10,7,8,13,6,11,5,12,1,4,3,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.1/rA:26ClOOO1C3CC3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;;;s2;s2;s5;s5;s7;s8;s1s9s10;s3s4s6;s3;s13;s14;s6;s6;s7;s8;s9;s10;s13;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1194546 0.2082757 0.1981353 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= 6786 NPrTT= 34277 LenC2= 5964 LenP2D= 19609. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 7.53D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 173 173 173 173 173 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1110.28853345759 -1110.22958365721 0.058949800383 -1110.40726162611 -0.177677968901 -1110.38976684807 0.017494778037 -1110.52428320130 -0.134516353231 -1110.54643527863 -0.022152077327 -1110.54721156110 -0.000776282471 -1110.54762759177 -0.000416030677 -1110.54764920531 -0.000021613539 -1110.54767127644 -0.000022071129 -1110.54766985556 0.000001420886 -1110.54767199869 -0.000002143131 -1110.54767196716 0.000000031529 -1110.54767210671 -0.000000139549 -1110.54767211457 -0.000000007859 -1110.54767211484 -0.000000000272 -1110.54767211488 -0.000000000041 -1110.54767211487 0.000000000005 -1110.54767211 18 1.106157056452e+03 -4.630709721383e+03 1.404675126541e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773233. IVT= 118258 IEndB= 118258 NGot= 939524096 MDV= 806715644 LenX= 806715644 LenY= 806682803 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= 16290 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662847. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.81D-15 1.23D-09 XBig12= 2.88D+02 9.78D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.81D-15 1.23D-09 XBig12= 7.54D+01 1.83D+00. 78 vectors produced by pass 2 Test12= 8.81D-15 1.23D-09 XBig12= 5.28D-01 1.24D-01. 78 vectors produced by pass 3 Test12= 8.81D-15 1.23D-09 XBig12= 4.57D-04 3.32D-03. 60 vectors produced by pass 4 Test12= 8.81D-15 1.23D-09 XBig12= 9.85D-08 3.06D-05. 7 vectors produced by pass 5 Test12= 8.81D-15 1.23D-09 XBig12= 7.27D-12 2.46D-07. 1 vectors produced by pass 6 Test12= 8.81D-15 1.23D-09 XBig12= 1.87D-15 6.41D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 380 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.499 20.597 103.330 14.418 -12.944 115.477 297.270 53.721 178.553 47.954 -45.512 247.411 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1187S 2018-02-14T06:40:01.000+01:00 -100.70083 -18.82132 -18.80864 -18.77729 -10.04516 -9.98305 -9.97877 -9.97034 -9.96566 -9.92680 -9.92575 -9.92535 -9.92394 -9.91951 -9.91559 -9.17984 -7.00561 -6.99181 -6.99160 -1.02452 -0.98511 -0.94650 -0.81032 -0.76328 -0.73827 -0.70710 -0.69477 -0.66153 -0.63880 -0.57468 -0.55448 -0.53537 -0.51468 -0.50473 -0.46064 -0.45904 -0.43807 -0.43363 -0.42282 -0.41802 -0.40712 -0.40174 -0.39257 -0.38170 -0.36904 -0.35763 -0.34886 -0.33729 -0.32801 -0.32161 -0.31379 -0.29786 -0.27351 -0.26883 -0.26749 -0.25512 -0.24372 -0.24024 -0.20150 -0.06801 -0.05525 -0.05197 -0.03945 -0.01342 0.03770 0.05793 0.08674 0.08849 0.10019 0.10260 0.11170 0.11318 0.13355 0.13489 0.14033 0.14517 0.15100 0.16313 0.16456 0.18072 0.18572 0.20009 0.21028 0.21822 0.23139 0.24432 0.26257 0.26847 0.27470 0.28122 0.28972 0.29256 0.29881 0.31019 0.31980 0.32553 0.33080 0.33609 0.34859 0.35167 0.35701 0.36416 0.38175 0.38488 0.38742 0.40135 0.40564 0.40918 0.41703 0.42263 0.43691 0.44963 0.47222 0.47582 0.49247 0.50257 0.51796 0.52246 0.55619 0.59474 0.60670 0.61106 0.62746 0.63946 0.67565 0.68764 0.69249 0.72272 0.73437 0.75651 0.78357 0.81401 0.82630 0.83746 0.85883 0.87310 0.88808 0.90595 0.92853 0.94570 0.94926 0.96489 0.98376 1.01318 1.03647 1.05820 1.06994 1.08316 1.10749 1.14770 1.15591 1.17169 1.20855 1.25026 1.27420 1.31452 1.33414 1.45576 1.66324 1.70898 1.80103 5.87698 5.90771 5.91171 8.80154 22.24585 22.36231 22.38720 22.49607 22.54291 22.55314 22.55694 22.60712 22.65903 22.67434 22.75874 41.49168 41.52534 41.55378 217.70253 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 26 Cl O O O C C C C C C C C C C C H H H H H H H H H H H -0.064861 -0.248465 -0.230757 -0.240644 0.388636 -0.421357 -0.323460 -0.362656 -0.214048 -0.180576 -0.120708 0.261020 -0.361928 -0.039860 -0.523868 0.262278 0.237272 0.256137 0.258576 0.254993 0.257076 0.236572 0.232816 0.234673 0.222564 0.230575 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl O O O C C C C C C C C C C C -0.064861 -0.248465 -0.230757 -0.240644 0.388636 0.078193 -0.067323 -0.104080 0.040945 0.076499 -0.120708 0.261020 0.107461 0.194814 -0.070729 0.00000 1.06755007e+00 6.78979558e-02 -3.38153278e-01 1.86498981e+02 2.05969651e+01 1.03330360e+02 1.44179543e+01 -1.29441090e+01 1.15476916e+02 -15.4794 -5.4504 -0.0023 -0.0006 0.0019 5.7407 9.3731 23.5473 47.2907 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 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|A|A|A -5.8358 23.5371 47.2664 52.5612 69.5982 96.3745 109.5829 186.6232 194.1135 271.9131 289.4891 322.5673 333.8622 362.5317 397.7453 412.1720 416.5692 498.6849 529.2750 545.9994 600.8654 615.0740 628.0591 695.5933 702.2303 768.5255 785.1398 802.5949 823.3807 890.6613 929.6418 939.5612 952.8039 962.3706 973.0432 988.8329 1001.9576 1004.3122 1008.8660 1071.4177 1108.6098 1161.3161 1172.4235 1178.6189 1219.3168 1242.9594 1251.1458 1286.5185 1289.0612 1341.4589 1343.8213 1373.4206 1402.8066 1426.6507 1450.2966 1456.8957 1472.2608 1586.1004 1603.9408 1626.5863 1659.1801 3008.7474 3036.7554 3082.0360 3096.0099 3107.1588 3126.1591 3150.9835 3160.3801 3172.1796 3180.3369 3207.4201 4.4478 6.2844 4.1810 4.1413 5.1996 7.6993 2.9732 5.6799 6.0224 3.6252 4.4867 6.0200 7.6191 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