Gaussian 09 GINC-KIMIK2032 CBGUSER 000138424 EM64L-G09RevD.01 12-Jul-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 167.5707 0 1 AuxInfo=1/0/N:8,9,10,11,12,2,3,4,5,6,7,1/E:(2,3)(4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:27ClC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5s6;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26218.inp" -scrdir="/scratch/" chk=000138424.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000138424 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 35 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 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 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 R27 1 2 2 2 3 3 4 4 5 5 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 7 3 4 8 5 9 6 10 7 11 7 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 1.7331 1.3949 1.3949 1.4966 1.3949 1.4965 1.3949 1.4966 1.395 1.4979 1.3949 1.498 1.0947 1.0946 1.0946 1.0946 1.0938 1.0952 1.0938 1.0947 1.0952 1.0924 1.0951 1.096 1.0951 1.0924 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A44 A45 A46 A47 A48 3 3 4 2 2 5 2 2 6 3 3 7 4 4 7 1 1 5 2 2 2 13 13 14 3 3 3 16 16 17 4 4 4 19 19 20 5 5 5 22 22 23 6 6 6 25 25 26 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 4 8 8 5 9 9 6 10 10 7 11 11 7 12 12 5 6 6 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 120.0048 120.0063 119.9889 119.9945 119.9188 120.0866 120.0007 119.9024 120.0969 120.0042 119.1928 120.803 119.9981 119.2043 120.7976 120.0001 120.0021 119.9977 112.4429 112.4481 110.2742 103.5399 108.9389 108.9345 110.2405 113.2171 111.8202 108.5475 109.1502 103.6004 113.2014 110.2347 111.8239 108.5557 103.6026 109.1589 114.3777 110.1108 111.0767 107.6637 103.9641 109.3845 110.1083 114.3661 111.0869 107.6781 109.386 103.9522 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D54 4 4 8 8 3 3 8 8 3 3 3 4 4 4 2 2 9 9 2 2 2 5 5 5 2 2 10 10 2 2 2 6 6 6 3 3 11 11 3 3 3 7 7 7 4 4 12 12 4 4 4 7 7 7 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 3 3 3 3 4 4 4 4 8 8 8 8 8 8 5 5 5 5 9 9 9 9 9 9 6 6 6 6 10 10 10 10 10 10 7 7 7 7 11 11 11 11 11 11 7 7 7 7 12 12 12 12 12 12 5 9 5 9 6 10 6 10 13 14 15 13 14 15 7 11 7 11 16 17 18 16 17 18 7 12 7 12 19 20 21 19 20 21 1 6 1 6 22 23 24 22 23 24 1 5 1 5 25 26 27 25 26 27 0.0095 -179.9293 -179.9905 0.0707 -0.0047 179.9735 179.9953 -0.0265 -148.1712 -31.7654 90.0307 31.8288 148.2346 -89.9693 -0.0095 179.9166 179.9292 -0.1447 84.9014 -153.291 -36.7165 -95.0374 26.7702 143.3448 0.0 -179.9561 -179.9782 0.0657 153.2789 -84.918 36.7095 -26.7429 95.0602 -143.3123 -179.8836 0.0047 0.1915 -179.9201 161.4057 -77.216 44.1107 -18.6688 102.7095 -135.9638 179.8884 0.0 -0.1562 179.9554 77.3487 -161.2643 -43.985 -102.6071 18.78 136.0593 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 162 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 27 27 27 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= 5671 NPrTT= 27791 LenC2= 5400 LenP2D= 18244. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.75D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00195 0.00794 0.00811 0.00838 0.01562 0.01576 0.01600 0.01713 0.01837 0.02043 0.02124 0.02159 0.02289 0.06676 0.07072 0.07088 0.07119 0.07165 0.07173 0.07192 0.07217 0.07292 0.07320 0.12932 0.15625 0.15953 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16019 0.16057 0.16084 0.16107 0.16279 0.16330 0.16391 0.24862 0.24997 0.25000 0.25000 0.25368 0.26497 0.27040 0.32197 0.32592 0.32711 0.32750 0.33621 0.33878 0.33962 0.34110 0.34145 0.34183 0.34220 0.34232 0.34241 0.34261 0.34278 0.34289 0.34337 0.34466 0.34507 0.35669 0.36216 0.37912 0.42976 0.43667 0.46693 0.49010 0.52656 0.54875 RFO step: Lambda=-4.24659714D-08. 1 2 0.00052494 0.00000026 0.00000026 0.00000007 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 R27 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 A44 A45 A46 A47 A48 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 D54 3.50450 2.69247 2.69247 2.87753 2.69925 2.87887 2.69925 2.87888 2.67685 2.87227 2.67679 2.87225 2.08307 2.08305 2.09600 2.09455 2.07856 2.08805 2.07856 2.09456 2.08804 2.07722 2.09153 2.08872 2.09153 2.07724 2.08871 2.10362 2.08979 2.08974 2.10128 2.08738 2.09453 2.10126 2.08736 2.09457 2.04314 2.10541 2.13463 2.04316 2.10552 2.13450 2.05489 2.05467 2.17358 1.95097 1.95101 1.94525 1.87492 1.86852 1.86854 1.94466 1.95859 1.94205 1.87181 1.86627 1.87590 1.95862 1.94465 1.94206 1.87181 1.87590 1.86626 1.94574 1.94142 1.94061 1.87686 1.88272 1.87327 1.94143 1.94568 1.94062 1.87686 1.87329 1.88273 -0.02693 3.11206 3.12275 -0.02144 0.02694 -3.11204 -3.12274 0.02146 -2.62547 -0.52298 1.56739 0.52415 2.62665 -1.56617 0.00969 -3.12777 -3.12929 0.01643 1.26445 -2.91938 -0.81661 -1.87974 0.21962 2.32239 -0.00971 3.12776 3.12926 -0.01646 2.91906 -1.26476 0.81628 -0.21993 1.87944 -2.32271 3.13916 0.00787 -0.00663 -3.13792 3.05248 -1.13594 0.95082 -0.08476 2.01000 -2.18642 -3.13915 -0.00786 0.00664 3.13793 1.13597 -3.05248 -0.95084 -2.00996 0.08477 2.18641 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00004 0.00006 0.00000 -0.00004 0.00004 0.00000 0.00004 -0.00004 -0.00002 -0.00002 0.00004 -0.00006 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 -0.00001 -0.00003 -0.00004 -0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00005 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00003 0.00000 -0.00003 -0.00001 -0.00003 0.00004 0.00000 -0.00005 0.00004 0.00001 -0.00002 0.00001 -0.00001 -0.00007 0.00007 -0.00004 0.00006 -0.00002 -0.00001 -0.00001 -0.00003 0.00000 0.00002 0.00003 -0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00003 -0.00001 0.00001 -0.00003 -0.00002 -0.00007 0.00017 -0.00023 0.00001 0.00007 -0.00020 0.00023 -0.00004 0.00006 0.00005 0.00006 -0.00010 -0.00011 -0.00010 -0.00002 0.00002 -0.00026 -0.00022 0.00043 0.00043 0.00043 0.00067 0.00067 0.00067 0.00002 -0.00003 0.00029 0.00024 -0.00042 -0.00042 -0.00043 -0.00068 -0.00068 -0.00069 0.00006 0.00011 0.00002 0.00007 0.00044 0.00047 0.00045 0.00048 0.00051 0.00050 -0.00006 -0.00011 -0.00001 -0.00007 -0.00047 -0.00043 -0.00043 -0.00052 -0.00048 -0.00048 0.00001 0.00003 0.00001 0.00005 -0.00001 0.00000 -0.00002 -0.00002 -0.00005 -0.00004 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00003 -0.00003 -0.00001 0.00005 0.00000 -0.00004 0.00004 0.00001 0.00008 -0.00009 -0.00002 -0.00002 0.00004 -0.00011 0.00008 0.00003 -0.00002 0.00000 0.00003 -0.00002 0.00000 0.00001 0.00003 0.00005 -0.00007 0.00002 0.00001 -0.00004 0.00004 0.00003 -0.00008 0.00003 -0.00003 0.00000 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00003 0.00003 0.00002 -0.00001 0.00000 -0.00001 -0.00008 -0.00022 -0.00009 -0.00023 0.00007 0.00018 0.00008 0.00018 -0.00002 -0.00006 -0.00002 -0.00003 -0.00006 -0.00003 0.00011 0.00019 0.00025 0.00033 0.00059 0.00068 0.00061 0.00046 0.00054 0.00047 -0.00009 -0.00019 -0.00019 -0.00030 -0.00068 -0.00059 -0.00062 -0.00058 -0.00049 -0.00051 0.00012 -0.00013 0.00004 -0.00021 -0.00070 -0.00074 -0.00070 -0.00062 -0.00066 -0.00062 -0.00013 0.00012 -0.00002 0.00023 0.00079 0.00077 0.00079 0.00068 0.00066 0.00068 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00003 -0.00003 -0.00003 0.00005 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00004 0.00002 -0.00006 -0.00004 -0.00005 0.00009 0.00000 -0.00009 0.00008 0.00002 0.00005 -0.00007 -0.00003 -0.00008 0.00012 -0.00015 0.00014 0.00001 -0.00004 -0.00001 0.00000 -0.00002 0.00002 0.00004 0.00002 0.00008 -0.00006 0.00001 0.00001 -0.00006 0.00006 0.00002 -0.00008 0.00002 -0.00004 0.00000 -0.00001 0.00000 0.00003 0.00000 -0.00002 0.00000 -0.00002 0.00006 0.00001 0.00000 -0.00003 -0.00003 -0.00015 -0.00005 -0.00032 -0.00022 0.00014 -0.00002 0.00031 0.00015 0.00004 -0.00001 0.00004 -0.00012 -0.00018 -0.00013 0.00009 0.00021 -0.00001 0.00011 0.00103 0.00111 0.00105 0.00113 0.00121 0.00115 -0.00007 -0.00022 0.00009 -0.00006 -0.00110 -0.00101 -0.00105 -0.00126 -0.00117 -0.00120 0.00018 -0.00002 0.00005 -0.00014 -0.00026 -0.00027 -0.00025 -0.00014 -0.00014 -0.00012 -0.00019 0.00001 -0.00003 0.00016 0.00032 0.00034 0.00036 0.00016 0.00018 0.00020 3.50450 2.69246 2.69245 2.87755 2.69926 2.87886 2.69925 2.87885 2.67682 2.87224 2.67684 2.87224 2.08308 2.08305 2.09600 2.09457 2.07855 2.08805 2.07856 2.09457 2.08805 2.07724 2.09153 2.08872 2.09153 2.07723 2.08872 2.10366 2.08981 2.08968 2.10123 2.08733 2.09462 2.10126 2.08727 2.09465 2.04316 2.10546 2.13456 2.04313 2.10543 2.13461 2.05474 2.05481 2.17359 1.95094 1.95100 1.94525 1.87491 1.86855 1.86858 1.94468 1.95867 1.94199 1.87183 1.86628 1.87584 1.95868 1.94467 1.94198 1.87183 1.87586 1.86627 1.94573 1.94141 1.94064 1.87686 1.88270 1.87327 1.94141 1.94575 1.94063 1.87686 1.87326 1.88270 -0.02708 3.11201 3.12244 -0.02166 0.02708 -3.11206 -3.12244 0.02161 -2.62543 -0.52299 1.56743 0.52403 2.62647 -1.56630 0.00978 -3.12756 -3.12930 0.01654 1.26547 -2.91827 -0.81556 -1.87861 0.22083 2.32353 -0.00978 3.12754 3.12935 -0.01651 2.91796 -1.26577 0.81523 -0.22119 1.87827 -2.32391 3.13934 0.00785 -0.00658 -3.13807 3.05222 -1.13621 0.95058 -0.08490 2.00985 -2.18654 -3.13934 -0.00785 0.00660 3.13809 1.13629 -3.05214 -0.95048 -2.00980 0.08495 2.18661 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000014 0.002544 0.000525 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.020847e-08 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 R27 1 2 2 2 3 3 4 4 5 5 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 7 3 4 8 5 9 6 10 7 11 7 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 1.8545 1.4248 1.4248 1.5227 1.4284 1.5234 1.4284 1.5234 1.4165 1.5199 1.4165 1.5199 1.1023 1.1023 1.1092 1.1084 1.0999 1.1049 1.0999 1.1084 1.1049 1.0992 1.1068 1.1053 1.1068 1.0992 1.1053 -DE/DX = 0.0|-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 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 A44 A45 A46 A47 A48 3 3 4 2 2 5 2 2 6 3 3 7 4 4 7 1 1 5 2 2 2 13 13 14 3 3 3 16 16 17 4 4 4 19 19 20 5 5 5 22 22 23 6 6 6 25 25 26 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 4 8 8 5 9 9 6 10 10 7 11 11 7 12 12 5 6 6 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 120.5287 119.7361 119.7335 120.3942 119.5979 120.0077 120.3932 119.5968 120.0099 117.063 120.6312 122.3054 117.0647 120.6373 122.2976 117.7367 117.7239 124.5369 111.7824 111.7844 111.4544 107.4253 107.0585 107.0596 111.4208 112.2192 111.2713 107.2469 106.9296 107.4813 112.2205 111.4201 111.2716 107.2469 107.481 106.929 111.4826 111.235 111.1885 107.536 107.8721 107.3303 111.2356 111.4795 111.1894 107.5361 107.3315 107.8725 -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 = -0.0001|-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 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 4 4 8 8 3 3 8 8 3 3 3 4 4 4 2 2 9 9 2 2 2 5 5 5 2 2 10 10 2 2 2 6 6 6 3 3 11 11 3 3 3 7 7 7 4 4 12 12 4 4 4 7 7 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 3 3 3 3 4 4 4 4 8 8 8 8 8 8 5 5 5 5 9 9 9 9 9 9 6 6 6 6 10 10 10 10 10 10 7 7 7 7 11 11 11 11 11 11 7 7 7 7 12 12 12 12 12 5 9 5 9 6 10 6 10 13 14 15 13 14 15 7 11 7 11 16 17 18 16 17 18 7 12 7 12 19 20 21 19 20 21 1 6 1 6 22 23 24 22 23 24 1 5 1 5 25 26 27 25 26 -1.5431 178.3077 178.9206 -1.2286 1.5437 -178.3067 -178.9201 1.2296 -150.4283 -29.9643 89.8051 30.0318 150.4958 -89.7349 0.5553 -179.2083 -179.2948 0.9415 72.4474 -167.2683 -46.7883 -107.7012 12.5831 133.0631 -0.5564 179.2074 179.2933 -0.9428 167.2501 -72.4653 46.7694 -12.6008 107.6838 -133.0816 179.8606 0.4508 -0.38 -179.7899 174.8944 -65.0847 54.4782 -4.8565 115.1643 -125.2728 -179.8601 -0.4502 0.3802 179.7901 65.0864 -174.8943 -54.4791 -115.1624 4.8569 -DE/DX = 0.0|-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 = 0.0|-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 0 167.5707 AuxInfo=1/0/N:8,9,10,11,12,2,3,4,5,6,7,1/E:(2,3)(4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:27ClC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5s6;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.522901 0.000000 4.011758 1.394859 0.000000 4.011668 1.394945 2.416100 0.000000 2.714283 2.415935 1.394900 2.789767 0.000000 2.714238 2.416085 2.789941 1.394900 2.416100 0.000000 1.733102 2.789800 2.416172 2.416022 1.394995 1.394909 0.000000 6.019501 1.496600 2.504672 2.504528 3.786781 3.786749 4.286400 0.000000 5.215518 2.503455 1.496469 3.786050 2.505604 4.286408 3.787521 2.889699 0.000000 5.215765 2.503465 3.786051 1.496632 4.286398 2.505877 3.787632 2.889102 5.005800 0.000000 3.036187 3.781147 2.495543 4.287584 1.497913 3.794716 2.515920 4.998769 2.875730 5.784192 0.000000 3.036046 3.781421 4.287807 2.495733 3.794735 1.497961 2.515821 4.998805 5.784253 2.876329 5.031300 0.000000 6.516124 2.165429 3.373787 2.688396 4.540307 4.057067 4.811811 1.094701 3.880383 2.539213 5.841512 5.046961 0.000000 6.516392 2.165448 2.688476 3.373923 4.057219 4.540579 4.812065 1.094643 2.539381 3.880287 5.047050 5.841826 1.719800 0.000000 6.481073 2.138532 3.022811 3.022212 4.273345 4.273001 4.777307 1.094617 3.263461 3.261639 5.427839 5.427512 1.781680 1.781583 0.000000 5.679414 2.984133 2.137978 4.245586 3.058901 4.776108 4.298519 3.191701 1.094596 5.392051 3.317845 6.246957 4.007714 2.546994 3.792847 0.000000 5.233853 3.394918 2.174023 4.560751 2.683578 4.824545 4.059167 3.909764 1.093807 5.873556 2.493804 6.300330 4.935558 3.594125 4.133299 1.776581 0.000000 6.037304 2.698295 2.158034 4.059771 3.351705 4.801996 4.520557 2.576884 1.095158 5.069086 3.833968 6.271042 3.624721 2.172601 2.646413 1.784377 1.720218 0.000000 5.233806 3.394836 4.560584 2.174005 4.824276 2.683579 4.058977 3.909238 5.873450 1.093842 6.299954 2.494409 3.594186 4.935428 4.131510 6.340528 6.652600 5.959395 0.000000 5.680069 2.984236 4.245843 2.138148 4.776482 3.059340 4.298980 3.190979 5.392120 1.094728 6.247478 3.318246 2.546078 4.007788 3.790961 5.568800 6.340741 5.516799 1.776808 0.000000 6.037272 2.698250 4.059537 2.158264 4.801691 3.351881 4.520437 2.576341 5.069023 1.095211 6.270517 3.834673 2.173328 3.624449 2.644163 5.516853 5.959298 4.893500 1.720313 1.784625 0.000000 2.555375 4.587684 3.417880 4.849600 2.188083 4.077357 2.694268 5.904231 3.931782 6.323517 1.092354 5.083527 6.664473 5.999412 6.385638 4.259531 3.554478 4.915735 6.725171 6.740489 6.938296 0.000000 3.561405 4.197650 2.917715 4.773537 2.137961 4.341101 3.120428 5.316565 3.066039 6.242892 1.095055 5.561077 6.262049 5.390095 5.537878 3.733357 2.395412 3.825399 6.711007 6.843991 6.598513 1.765871 0.000000 3.933966 4.062044 2.712497 4.786573 2.150716 4.492167 3.322131 5.084128 2.627416 6.255517 1.095952 5.795669 5.921104 4.898098 5.607365 2.747857 2.199927 3.668508 6.904180 6.588341 6.705386 1.723988 1.787993 0.000000 3.559650 4.198814 4.774101 2.918886 4.340799 2.138008 3.119648 5.317881 6.243545 3.067971 5.560272 1.095103 5.391767 6.263395 5.538782 6.844156 6.711700 6.599950 2.397373 3.735034 3.827575 5.661358 5.907400 6.420557 0.000000 2.555756 4.587520 4.849505 3.417675 4.077279 2.188018 2.694247 5.903785 6.323112 3.932033 5.083602 1.092392 5.998511 6.664170 6.385277 6.739098 6.725316 6.938486 3.555089 4.259192 4.916262 4.899201 5.662995 5.874246 1.766103 0.000000 3.934758 4.061904 4.786699 2.712184 4.492461 2.150814 3.322496 5.083438 6.255390 2.627241 5.796228 1.095858 4.897163 5.921028 5.605921 6.587822 6.904403 6.705400 2.199679 2.747715 3.668372 5.875367 6.421454 6.438100 1.787971 1.723803 0.000000 1.0474442 0.7573916 0.4458784 -9.89663 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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 -100.69544 -9.93612 -9.90130 -9.90129 -9.89666 -9.89663 -9.89477 -9.88180 -9.88177 -9.88167 -9.87770 -9.87769 -9.17677 -7.00178 -6.98887 -6.98816 -0.82113 -0.77466 -0.73035 -0.69957 -0.65988 -0.64812 -0.63166 -0.58740 -0.57635 -0.50316 -0.49953 -0.45769 -0.42487 -0.40406 -0.38230 -0.38133 -0.37456 -0.36618 -0.35861 -0.35684 -0.35599 -0.35298 -0.34625 -0.32221 -0.32193 -0.31589 -0.31015 -0.29035 -0.28413 -0.26832 -0.25597 -0.19761 -0.19364 -0.01748 -0.01737 0.03458 0.08867 0.09418 0.09868 0.10880 0.12028 0.12250 0.12320 0.13546 0.13745 0.14446 0.15168 0.16115 0.17213 0.18904 0.18919 0.19352 0.20196 0.20274 0.20321 0.22338 0.22566 0.23769 0.25728 0.25962 0.28412 0.28466 0.29906 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0.32769 0.06326 -0.02569 0.11723 -0.13175 -0.05708 0.03438 0.01717 -0.09674 0.03013 0.01241 0.04218 0.10022 -0.01889 0.02190 -0.01951 -0.02764 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 26 H 1S 2S 27 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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|26 H 1S|2S|27 H 1S|2S 0.74380 1.22406 0.97442 1.00935 1.08557 0.92051 1.78343 1.80371 1.80206 0.22838 0.22691 0.22756 0.68296 0.93937 0.91270 0.55444 0.93058 0.96124 1.17431 0.81381 0.75200 0.37695 0.90235 0.93480 0.78444 -0.04954 -0.09546 0.20916 1.17430 0.81382 0.75083 0.39364 0.91818 0.91287 0.79193 -0.08318 -0.06451 0.20788 1.17430 0.81382 0.75082 0.39378 0.91815 0.91281 0.79191 -0.08310 -0.06442 0.20790 1.17430 0.81385 0.75230 0.33090 0.92482 0.90341 0.79226 -0.22393 -0.12053 0.19954 1.17430 0.81385 0.75230 0.33088 0.92482 0.90343 0.79227 -0.22377 -0.12046 0.19949 1.17431 0.81375 0.73352 0.77099 0.77264 0.97382 0.86780 -0.02821 0.42302 0.28087 1.17413 0.81425 0.72176 0.72244 0.89059 0.94407 0.92475 0.16706 0.26552 0.25420 1.17413 0.81425 0.72193 0.72314 0.93052 0.90367 0.92540 0.24017 0.19116 0.25332 1.17413 0.81425 0.72192 0.72320 0.93046 0.90362 0.92533 0.24015 0.19118 0.25329 1.17413 0.81426 0.72175 0.71496 0.93886 0.89449 0.92572 0.25386 0.18122 0.23751 1.17413 0.81426 0.72175 0.71490 0.93882 0.89449 0.92575 0.25370 0.18123 0.23763 0.51619 0.23802 0.51622 0.23798 0.51276 0.24277 0.51283 0.24254 0.51655 0.23166 0.51561 0.24233 0.51654 0.23172 0.51278 0.24268 0.51559 0.24230 0.51286 0.23496 0.51235 0.24607 0.51469 0.25077 0.51232 0.24609 0.51285 0.23500 0.51473 0.25068 -2.1659 0.0003 -0.0133 2.1659 -80.6800 -72.8622 -81.0320 -0.0005 0.0817 -0.0004 -2.4886 5.3292 -2.8406 -0.0005 0.0817 -0.0004 -64.6196 0.0117 -0.6333 -14.8380 0.0036 0.5589 -18.7034 -0.0010 0.1661 -0.0039 -1814.1411 -1454.1419 -119.0967 0.0042 7.3023 -0.0191 -0.0080 -2.2330 0.0100 -539.2557 -318.0138 -253.4940 -0.0080 -3.2862 -0.0037 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 0 167.5707 AuxInfo=1/0/N:8,9,10,11,12,2,3,4,5,6,7,1/E:(2,3)(4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:27ClC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5s6;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.648442 0.000000 4.131565 1.424792 0.000000 4.131431 1.424796 2.474363 0.000000 2.809080 2.475815 1.428383 2.871427 0.000000 2.808870 2.475806 2.871406 1.428383 2.507617 0.000000 1.854500 2.793945 2.426511 2.426505 1.416528 1.416496 0.000000 6.171070 1.522722 2.549695 2.549666 3.866493 3.866466 4.316596 0.000000 5.362864 2.548532 1.523433 3.863499 2.556889 4.394635 3.833455 2.932647 0.000000 5.362671 2.548523 3.863491 1.523435 4.394657 2.556919 3.833459 2.932568 5.094540 0.000000 3.112459 3.870800 2.561806 4.391366 1.519942 3.899022 2.572563 5.110271 2.964803 5.914583 0.000000 3.111896 3.870835 4.391332 2.561873 3.898949 1.519929 2.572429 5.110311 5.914549 2.964988 5.141090 0.000000 6.654643 2.186210 3.426773 2.710525 4.622324 4.112287 4.831688 1.102313 3.945684 2.552953 5.956345 5.132783 0.000000 6.654768 2.186228 2.710329 3.426980 4.112190 4.622494 4.831748 1.102304 2.552477 3.945985 5.132485 5.956657 1.777051 0.000000 6.666499 2.187329 3.087293 3.086755 4.380266 4.379877 4.840931 1.109157 3.306477 3.305408 5.567405 5.566867 1.778381 1.778387 0.000000 5.956678 2.958990 2.186950 4.289168 3.217770 4.914381 4.431915 3.059679 1.108390 5.409176 3.576602 6.409312 3.911522 2.350417 3.647109 0.000000 5.320043 3.466770 2.190432 4.654574 2.674061 4.923850 4.077095 4.011515 1.099925 5.994822 2.481916 6.419144 5.034647 3.637803 4.299475 1.778002 0.000000 6.125186 2.784712 2.182457 4.152178 3.360347 4.892550 4.523064 2.726451 1.104949 5.187579 3.852514 6.384934 3.805544 2.349321 2.745857 1.778400 1.777898 0.000000 5.319849 3.466752 4.654566 2.190449 4.923900 2.674161 4.077149 4.011399 5.994805 1.099924 6.419237 2.482250 3.638295 5.034915 4.298258 6.377135 6.816701 6.126546 0.000000 5.956352 2.959098 4.289241 2.186946 4.914403 3.217677 4.431839 3.059834 5.409311 1.108393 6.409340 3.576565 2.350826 3.912334 3.646316 5.502240 6.377223 5.559671 1.778004 0.000000 6.125119 2.784590 4.152086 2.182459 4.892554 3.360458 4.523120 2.726137 5.187455 1.104944 6.384926 3.852857 2.349903 3.805375 2.744408 5.559314 6.126518 5.042540 1.777890 1.778391 0.000000 2.503940 4.651604 3.476368 4.900401 2.177664 4.102593 2.686841 6.005377 4.052189 6.401637 1.099217 5.098259 6.776287 6.111622 6.484399 4.619754 3.565949 4.934982 6.751288 6.918601 6.976030 0.000000 3.799367 4.256866 2.919177 4.902837 2.180323 4.525319 3.273992 5.363022 2.992570 6.395492 1.106789 5.784733 6.320696 5.367144 5.619282 3.793699 2.266870 3.652983 6.919876 6.992504 6.705664 1.779437 0.000000 3.917173 4.200669 2.847555 4.901085 2.178609 4.568608 3.329282 5.269156 2.861032 6.399020 1.105300 5.855106 6.095248 5.072131 5.839301 3.158533 2.291368 3.875099 7.006287 6.734935 6.887957 1.782048 1.781988 0.000000 3.798773 4.256959 4.902850 2.919286 4.525270 2.180320 3.273869 5.363133 6.395518 2.992812 5.784738 1.106789 5.367752 6.320955 5.618697 6.992509 6.919883 6.705724 2.267140 3.793738 3.653487 5.778907 6.270690 6.595469 0.000000 2.503162 4.651557 4.900252 3.476389 4.102387 2.177621 2.686600 6.005349 6.401466 4.052367 5.098131 1.099228 6.111791 6.776494 6.483912 6.918481 6.751026 6.975878 3.566319 4.619713 4.935318 4.820632 5.778793 5.845925 1.779446 0.000000 3.916606 4.200762 4.901102 2.847666 4.568573 2.178607 3.329173 5.269264 6.399043 2.861291 5.855128 1.105299 5.072406 6.095823 5.838716 6.734953 7.006216 6.888077 2.291880 3.158533 3.875469 5.846065 6.595483 6.430680 1.782002 1.782061 0.000000 1.0062598 0.7197420 0.4252746 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= 155 155 155 155 155 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5671 NPrTT= 27791 LenC2= 5381 LenP2D= 18108. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.33D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -887.208264396966 -887.300539382009 -0.092274985043 -887.520365200930 -0.219825818922 -887.516854160572 0.003511040359 -887.542752323770 -0.025898163198 -887.543762816075 -0.001010492306 -887.543786493158 -0.000023677082 -887.543791922640 -0.000005429483 -887.543733566412 0.000058356228 -887.543733820575 -0.000000254163 -887.543733792974 0.000000027601 -887.543733884521 -0.000000091547 -887.543733889588 -0.000000005067 -887.543733890001 -0.000000000413 -887.543733889991 0.000000000010 -887.543733889987 0.000000000005 -887.543733890 16 8.848812537027e+02 -3.694537313129e+03 1.117604478787e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.52114807e-01 1.27560622e-04 -5.24915064e-03 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 17 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.044941587 -0.000006381 -0.000802945 -0.011938458 -0.000059869 0.002847536 -0.004906696 0.006181222 -0.002998789 -0.005004879 -0.006199433 -0.003070553 0.018161361 0.015690768 0.001909994 0.018101854 -0.015771940 0.001987566 -0.035440387 0.000077952 0.001039793 -0.009238671 -0.000001189 0.009622121 -0.003818157 0.008901201 -0.009006572 -0.003744136 -0.008863118 -0.008931590 0.005117357 0.008847500 0.006952328 0.005111195 -0.008810506 0.006894882 -0.001126984 -0.007155167 -0.001571005 -0.001137137 0.007182458 -0.001556727 -0.006761633 -0.000011034 -0.006304379 -0.004390516 0.005182488 0.006235813 0.005932077 0.003783449 0.001759314 -0.007152265 -0.002306960 0.001082674 0.005913425 -0.003784423 0.001777848 -0.004383595 -0.005176382 0.006142289 -0.007117423 0.002314915 0.001107744 0.006387034 -0.005553572 -0.001929008 0.000306305 0.006680653 -0.005390150 -0.005243984 0.005530448 -0.000251367 0.000341308 -0.006668515 -0.005362501 0.006383285 0.005550016 -0.001948706 -0.005291869 -0.005554583 -0.000235609 0.044941587 0.008999988 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -887.559851989639 -887.559864756526 -0.000012766887 -887.559864753272 0.000000003254 -887.559864765151 -0.000000011878 -887.559864766065 -0.000000000914 -887.559864766092 -0.000000000028 -887.559864766119 -0.000000000027 -887.559864766140 -0.000000000021 -887.559864766 8 8.839076069360e+02 -3.658609374702e+03 1.100200492757e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 -100.689505 -9.950191 -9.915396 -9.915379 -9.910118 -9.910112 -9.907320 -9.890687 -9.890685 -9.890462 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-0.02368 -0.08847 -0.02009 -0.01737 -0.04401 -0.02781 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 26 H 1S 2S 27 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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|26 H 1S|2S|27 H 1S|2S 0.74382 1.22403 0.97471 1.00987 1.08374 0.93534 1.78239 1.80314 1.80218 0.22916 0.22737 0.22793 0.66080 0.92675 0.90972 0.61068 0.95977 0.98369 1.17438 0.81387 0.74964 0.42554 0.88887 0.91638 0.77786 -0.07836 -0.07751 0.21256 1.17439 0.81387 0.74848 0.45794 0.89952 0.89883 0.78064 -0.08844 -0.09128 0.21940 1.17439 0.81387 0.74848 0.45795 0.89952 0.89883 0.78063 -0.08846 -0.09130 0.21937 1.17438 0.81392 0.75180 0.37590 0.90666 0.89254 0.78462 -0.18586 -0.11261 0.21351 1.17438 0.81392 0.75181 0.37587 0.90667 0.89255 0.78461 -0.18583 -0.11262 0.21350 1.17452 0.81374 0.73605 0.80435 0.70822 0.95516 0.85582 -0.01137 0.29781 0.27989 1.17418 0.81428 0.71982 0.74707 0.87689 0.93962 0.91793 0.16665 0.24370 0.25588 1.17418 0.81428 0.72014 0.74655 0.92324 0.89277 0.91818 0.24297 0.19381 0.23864 1.17418 0.81428 0.72014 0.74655 0.92323 0.89277 0.91818 0.24291 0.19379 0.23868 1.17417 0.81428 0.72119 0.72394 0.93448 0.88197 0.91957 0.26025 0.18159 0.21761 1.17417 0.81428 0.72119 0.72392 0.93448 0.88198 0.91957 0.26018 0.18158 0.21764 0.51269 0.24560 0.51270 0.24555 0.50701 0.25356 0.50779 0.25559 0.51433 0.23240 0.51028 0.25316 0.51432 0.23242 0.50779 0.25559 0.51028 0.25316 0.50845 0.23821 0.50822 0.25876 0.50928 0.25878 0.50822 0.25876 0.50844 0.23823 0.50928 0.25878 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 27 Cl C C C C C C C C C C C H H H H H H H H H H H H H H H -0.095085 0.196786 0.186655 0.186721 0.385153 0.385138 -0.614179 -0.856036 -0.864756 -0.864708 -0.829059 -0.828993 0.241704 0.241746 0.239429 0.236617 0.253272 0.236564 0.253258 0.236619 0.236560 0.253343 0.233023 0.231943 0.233019 0.253329 0.231938 0.00000 -1.06487059e+00 1.34197039e-04 -1.38783802e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7066 0.0003 -0.0353 2.7069 -81.6603 -71.5786 -82.2450 0.0007 -0.0096 0.0002 -3.1656 6.9160 -3.7504 0.0007 -0.0096 0.0002 -75.6449 0.0151 -1.2028 -16.0448 0.0041 -0.7616 -21.0155 0.0024 0.2049 0.0003 -1920.5572 -1490.9622 -121.3075 0.0324 3.4733 0.0377 -0.0120 -1.0475 -0.0156 -561.6756 -336.7006 -266.4509 -0.0043 -5.7691 0.0149 0 -887.5598648 3.257E-9 6.975E-6 -2.3535768,5.1418792,-2.7883023,0.0005388,-0.007163,0.0001447 C01 [X(C11H15Cl1)] -1.0648706 0.0001342 -0.0138784 @ 0.000001198 0.000031725 0.000006748 0.000008664 -0.000002466 -0.000001660 0.000000433 0.000010077 -0.000007073 0.000002270 -0.000012359 -0.000010123 0.000012074 -0.000007584 -0.000003506 -0.000003796 -0.000005241 -0.000004113 0.000001497 0.000015358 -0.000005177 -0.000003962 -0.000000570 -0.000001635 0.000004663 -0.000003020 0.000010478 0.000007240 0.000007001 0.000015539 0.000002395 -0.000015588 0.000006581 -0.000005109 0.000000559 0.000006768 0.000002184 -0.000005614 -0.000000727 0.000002195 0.000002971 -0.000000604 0.000003975 -0.000000609 -0.000003990 -0.000005507 -0.000000204 0.000000868 -0.000014982 -0.000002033 -0.000003739 -0.000003718 -0.000005772 -0.000006354 -0.000008696 0.000001237 -0.000003418 -0.000005611 0.000000313 0.000000203 -0.000005736 0.000007720 -0.000007601 0.000006632 -0.000002458 0.000004301 0.000001420 -0.000000225 -0.000000223 0.000005640 0.000000589 0.000002531 -0.000000970 -0.000001436 0.000000578 -0.000006411 -0.000009293 0.000003831 0.000002019 -0.000003079 0.000001519 167.5707 AuxInfo=1/0/N:8,9,10,11,12,2,3,4,5,6,7,1/E:(2,3)(4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:27ClC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5s6;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000138424 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H15Cl)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 167.5707 0 1 AuxInfo=1/0/N:8,9,10,11,12,2,3,4,5,6,7,1/E:(2,3)(4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:27ClC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5s6;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22926.inp" -scrdir="/scratch/" chk=000138424-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 000138424 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 35 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 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 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| 0.000031 0.000007 0.001833 0.000497 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.975892e-08 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 786.9414329701 158 360 158 49 49 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 27 27 27 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 0 167.5707 AuxInfo=1/0/N:8,9,10,11,12,2,3,4,5,6,7,1/E:(2,3)(4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:27ClC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5s6;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.648441 0.000000 4.131564 1.424792 0.000000 4.131431 1.424795 2.474363 0.000000 2.809080 2.475815 1.428383 2.871427 0.000000 2.808870 2.475805 2.871406 1.428383 2.507617 0.000000 1.854499 2.793945 2.426511 2.426505 1.416529 1.416497 0.000000 6.171070 1.522723 2.549695 2.549666 3.866494 3.866466 4.316597 0.000000 5.362863 2.548532 1.523433 3.863499 2.556888 4.394634 3.833455 2.932647 0.000000 5.362671 2.548523 3.863491 1.523436 4.394657 2.556919 3.833460 2.932568 5.094540 0.000000 3.112459 3.870800 2.561806 4.391365 1.519941 3.899021 2.572563 5.110271 2.964803 5.914583 0.000000 3.111897 3.870834 4.391332 2.561873 3.898950 1.519930 2.572429 5.110311 5.914549 2.964988 5.141090 0.000000 6.654643 2.186210 3.426772 2.710525 4.622324 4.112287 4.831688 1.102313 3.945684 2.552953 5.956344 5.132782 0.000000 6.654768 2.186228 2.710328 3.426979 4.112190 4.622494 4.831748 1.102304 2.552478 3.945984 5.132485 5.956657 1.777050 0.000000 6.666499 2.187329 3.087294 3.086755 4.380266 4.379877 4.840932 1.109157 3.306477 3.305408 5.567405 5.566867 1.778381 1.778387 0.000000 5.956678 2.958990 2.186950 4.289169 3.217770 4.914381 4.431916 3.059680 1.108391 5.409176 3.576602 6.409312 3.911522 2.350417 3.647109 0.000000 5.320043 3.466770 2.190431 4.654573 2.674060 4.923849 4.077095 4.011515 1.099924 5.994822 2.481917 6.419144 5.034647 3.637803 4.299474 1.778002 0.000000 6.125186 2.784713 2.182458 4.152178 3.360347 4.892549 4.523064 2.726451 1.104949 5.187579 3.852514 6.384934 3.805544 2.349321 2.745857 1.778400 1.777898 0.000000 5.319849 3.466751 4.654566 2.190448 4.923900 2.674161 4.077149 4.011399 5.994804 1.099924 6.419236 2.482249 3.638295 5.034915 4.298257 6.377135 6.816700 6.126546 0.000000 5.956352 2.959098 4.289242 2.186946 4.914404 3.217677 4.431839 3.059834 5.409310 1.108393 6.409340 3.576565 2.350826 3.912334 3.646316 5.502240 6.377223 5.559671 1.778004 0.000000 6.125119 2.784590 4.152086 2.182459 4.892554 3.360458 4.523121 2.726137 5.187454 1.104944 6.384926 3.852856 2.349903 3.805375 2.744408 5.559314 6.126518 5.042540 1.777890 1.778392 0.000000 2.503939 4.651603 3.476367 4.900400 2.177663 4.102593 2.686840 6.005377 4.052188 6.401637 1.099216 5.098259 6.776286 6.111622 6.484399 4.619754 3.565949 4.934982 6.751287 6.918601 6.976030 0.000000 3.799366 4.256865 2.919177 4.902836 2.180322 4.525318 3.273991 5.363022 2.992569 6.395492 1.106789 5.784733 6.320695 5.367144 5.619281 3.793699 2.266871 3.652983 6.919875 6.992503 6.705663 1.779436 0.000000 3.917173 4.200668 2.847554 4.901085 2.178609 4.568607 3.329282 5.269156 2.861031 6.399019 1.105300 5.855105 6.095247 5.072131 5.839301 3.158533 2.291368 3.875099 7.006286 6.734935 6.887957 1.782047 1.781988 0.000000 3.798773 4.256958 4.902851 2.919285 4.525270 2.180320 3.273869 5.363133 6.395518 2.992813 5.784738 1.106788 5.367751 6.320954 5.618696 6.992509 6.919883 6.705724 2.267139 3.793738 3.653487 5.778907 6.270690 6.595469 0.000000 2.503162 4.651556 4.900252 3.476389 4.102388 2.177622 2.686600 6.005349 6.401466 4.052368 5.098131 1.099228 6.111791 6.776494 6.483912 6.918481 6.751026 6.975878 3.566319 4.619713 4.935318 4.820632 5.778792 5.845925 1.779447 0.000000 3.916606 4.200761 4.901102 2.847666 4.568573 2.178607 3.329173 5.269263 6.399042 2.861290 5.855127 1.105299 5.072405 6.095822 5.838716 6.734953 7.006216 6.888077 2.291880 3.158532 3.875468 5.846064 6.595482 6.430679 1.782001 1.782061 0.000000 C11H15Cl 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 0 167.5707 AuxInfo=1/0/N:8,9,10,11,12,2,3,4,5,6,7,1/E:(2,3)(4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:27ClC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5s6;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0062598 0.7197420 0.4252747 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= 5671 NPrTT= 27791 LenC2= 5381 LenP2D= 18108. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.33D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -887.261402155064 -887.339924052117 -0.078521897053 -887.536751173324 -0.196827121207 -887.531034453444 0.005716719880 -887.558064386748 -0.027029933304 -887.559728721522 -0.001664334774 -887.559765327250 -0.000036605728 -887.559772064455 -0.000006737205 -887.559864209278 -0.000092144823 -887.559864339088 -0.000000129810 -887.559864457481 -0.000000118393 -887.559864555542 -0.000000098061 -887.559864562054 -0.000000006512 -887.559864562874 -0.000000000819 -887.559864562939 -0.000000000065 -887.559864562912 0.000000000027 -887.559864563 16 8.839076112233e+02 -3.658609426196e+03 1.100200517440e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001057. IVT= 95656 IEndB= 95656 NGot= 402653184 MDV= 323661888 LenX= 323661888 LenY= 323636483 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= 12561 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913366. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.36D-15 1.19D-09 XBig12= 2.71D+02 9.36D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.36D-15 1.19D-09 XBig12= 7.08D+01 1.87D+00. 81 vectors produced by pass 2 Test12= 6.36D-15 1.19D-09 XBig12= 1.61D-01 5.26D-02. 81 vectors produced by pass 3 Test12= 6.36D-15 1.19D-09 XBig12= 5.42D-05 1.10D-03. 44 vectors produced by pass 4 Test12= 6.36D-15 1.19D-09 XBig12= 5.36D-09 7.86D-06. 6 vectors produced by pass 5 Test12= 6.36D-15 1.19D-09 XBig12= 3.75D-13 7.11D-08. 2 vectors produced by pass 6 Test12= 6.36D-15 1.19D-09 XBig12= 6.30D-16 4.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 376 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.564 0.000 152.297 -0.002 0.001 73.479 292.287 -0.002 264.635 -0.094 0.001 120.747 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1088.500S 2017-07-12T15:26:10.000+02:00 -100.68950 -9.95019 -9.91540 -9.91538 -9.91012 -9.91011 -9.90732 -9.89069 -9.89069 -9.89046 -9.88629 -9.88628 -9.16867 -6.99394 -6.98094 -6.98067 -0.79998 -0.75586 -0.72419 -0.69440 -0.65783 -0.64517 -0.63091 -0.58701 -0.57843 -0.50066 -0.49947 -0.45250 -0.41666 -0.39576 -0.37533 -0.37494 -0.37009 -0.36790 -0.36110 -0.35415 -0.35288 -0.34921 -0.34835 -0.33151 -0.32863 -0.32076 -0.30527 -0.29065 -0.29061 -0.26342 -0.25300 -0.20011 -0.19735 -0.02915 -0.02672 -0.00885 0.08120 0.08458 0.09111 0.10371 0.11496 0.11696 0.12511 0.12918 0.13857 0.14070 0.15493 0.16051 0.16757 0.17132 0.17270 0.18263 0.18328 0.19162 0.20601 0.21538 0.21995 0.23625 0.25218 0.26047 0.27359 0.27867 0.28863 0.29115 0.29321 0.30459 0.30514 0.32077 0.32160 0.32238 0.35510 0.35547 0.37198 0.37391 0.40469 0.40921 0.42964 0.43254 0.43630 0.44627 0.44700 0.46371 0.47447 0.49803 0.49979 0.50254 0.50914 0.51940 0.59004 0.59722 0.60919 0.66219 0.67498 0.72254 0.74400 0.76830 0.79251 0.82334 0.83390 0.87715 0.90051 0.90901 0.96734 0.96737 0.98819 0.99011 1.04362 1.05754 1.08416 1.08951 1.09072 1.09398 1.12801 1.13225 1.14290 1.18271 1.18311 1.19470 1.19733 1.21470 1.23960 1.30896 1.32791 1.34156 1.37293 1.41219 5.90211 5.93128 5.96780 8.89060 22.30644 22.58162 22.59086 22.63258 22.63307 22.63334 22.65506 22.65640 22.71919 22.72172 22.86756 217.80093 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 27 Cl C C C C C C C C C C C H H H H H H H H H H H H H H H -0.095084 0.196790 0.186658 0.186722 0.385150 0.385134 -0.614179 -0.856036 -0.864757 -0.864708 -0.829058 -0.828992 0.241704 0.241746 0.239429 0.236617 0.253272 0.236564 0.253258 0.236618 0.236560 0.253343 0.233023 0.231943 0.233019 0.253328 0.231938 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl C C C C C C C C C C C -0.095084 0.196790 0.186658 0.186722 0.385150 0.385134 -0.614179 -0.133157 -0.138304 -0.138272 -0.110750 -0.110707 0.00000 1.06488680e+00 -5.10567421e-05 1.24857889e-02 1.61564266e+02 -2.58735173e-04 1.52297138e+02 -2.05570757e-03 5.38156951e-04 7.34790790e+01 -24.2605 -2.7125 -0.0022 -0.0017 -0.0014 6.6976 15.8422 73.8363 83.1968 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 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|A|A|A -23.5070 73.8131 83.0508 91.5118 133.0319 153.3581 175.2589 181.3328 209.9327 261.7537 307.0544 351.9994 352.7592 355.7497 361.4919 379.3711 400.5511 442.5591 499.6667 569.7482 577.4424 585.5374 590.8814 720.5969 751.1741 819.8536 917.5689 990.5120 1004.4900 1008.2616 1020.2520 1025.6024 1036.3986 1050.0657 1056.2472 1077.1972 1080.4591 1090.2829 1213.2445 1320.6298 1343.5426 1389.1714 1395.2006 1395.2518 1400.6092 1401.9033 1409.5405 1424.0154 1450.5835 1459.7978 1469.2776 1472.3505 1481.1208 1485.3127 1487.0181 1495.9103 1501.1655 1508.8051 1563.8126 1597.1688 2968.5428 2972.4888 2973.4354 2981.5792 2981.9686 3048.4925 3048.9606 3054.9302 3055.1386 3061.1282 3096.7770 3110.2452 3110.4961 3119.4762 3120.0003 1.0506 1.9297 1.7382 1.8061 1.2626 1.5849 1.6935 1.0953 1.8186 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