Gaussian 09 GINC-KIMIK2066 CBGUSER 000074424 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 215.0343999999999 0 1 AuxInfo=1/0/N:11,12,10,9,7,8,14,13,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3/rA:24ClClC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s5;s6;s7s10;s8s9;s1s5;s2s6;s7;s8;s9;s10;s11;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18420.inp" -scrdir="/scratch/" chk=000074424.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000074424 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 12.0000000 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 3 3 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 13 14 4 5 7 6 8 9 13 10 14 11 15 12 16 12 17 11 18 19 20 21 22 23 24 1.7759 1.7759 1.4152 1.4043 1.4045 1.4044 1.4045 1.3952 1.4974 1.3952 1.4975 1.3953 1.0853 1.3951 1.0854 1.3918 1.087 1.3917 1.087 1.0861 1.0863 1.0963 1.093 1.093 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 3 3 6 3 3 9 4 4 10 3 3 11 4 4 12 5 5 12 6 6 11 7 7 10 8 8 9 1 1 1 5 5 21 2 2 2 6 6 23 3 3 3 4 4 4 5 5 5 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 14 14 14 5 7 7 6 8 8 9 13 13 10 14 14 11 15 15 12 16 16 12 17 17 11 18 18 10 19 19 9 20 20 5 21 22 21 22 22 6 23 24 23 24 24 119.2821 119.2705 121.4474 119.284 119.2705 121.4455 120.6801 122.0248 117.2951 120.6782 122.0458 117.2761 120.6749 122.7411 116.5785 120.6787 122.7379 116.5778 120.0401 120.962 118.9976 120.0423 120.9666 118.9908 120.0501 119.9678 119.9816 120.0486 119.9765 119.9744 110.5182 106.9176 109.568 110.3433 113.9795 105.1626 110.5159 109.5626 106.9202 113.9755 110.3478 105.168 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D55 D56 5 5 7 7 4 4 7 7 4 4 5 5 3 3 8 8 3 3 6 6 3 3 13 13 3 3 3 9 9 9 4 4 14 14 4 4 4 10 10 10 3 3 15 15 4 4 16 16 5 5 17 17 6 6 18 18 3 3 3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 13 13 13 13 13 13 10 10 10 10 14 14 14 14 14 14 11 11 11 11 12 12 12 12 12 12 12 12 11 11 11 11 6 8 6 8 9 13 9 13 11 15 11 15 10 14 10 14 12 16 12 16 12 17 12 17 1 21 22 1 21 22 11 18 11 18 2 23 24 2 23 24 10 19 10 19 9 20 9 20 8 20 8 20 7 19 7 19 -179.9953 -0.0041 0.0135 -179.9953 0.0043 -179.9586 179.9953 0.0324 -0.0091 179.1087 179.9999 -0.8823 -0.009 179.9634 180.0 -0.0276 -0.0004 179.1092 179.9906 -0.8998 0.0001 -179.8048 179.9647 0.1599 89.9614 -151.9955 -33.9464 -90.0027 28.0404 146.0895 -0.0001 -179.8217 -179.9738 0.2046 90.0273 -33.8685 -151.925 -89.9994 146.1048 28.0483 0.0 179.7699 -179.1703 0.5997 0.0048 179.76 -179.1577 0.5974 -0.0047 -179.7598 179.804 0.0489 0.0047 -179.7652 179.8298 0.0599 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 144 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 24 24 24 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= 6328 NPrTT= 31198 LenC2= 5757 LenP2D= 19273. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.34D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00689 0.00800 0.01586 0.01610 0.01819 0.01999 0.02067 0.02079 0.02083 0.02091 0.02114 0.02160 0.02162 0.02168 0.02170 0.02180 0.02255 0.05863 0.06908 0.07167 0.07497 0.13921 0.15146 0.15992 0.16000 0.16000 0.16000 0.16000 0.16000 0.16017 0.16275 0.18933 0.21946 0.22062 0.22253 0.22567 0.23477 0.23637 0.24622 0.24935 0.24974 0.24990 0.28113 0.32646 0.33444 0.34093 0.34219 0.34468 0.34699 0.35162 0.35185 0.35255 0.35300 0.35353 0.35528 0.38941 0.41465 0.41990 0.43630 0.43655 0.45659 0.45734 0.45789 0.45971 0.46688 0.52935 RFO step: Lambda=-3.35740889D-07. 1 2 3 0.00162205 0.00000105 0.00000000 0.00000081 0.00000009 0.00000009 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 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 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 D55 D56 3.64509 3.64509 2.74029 2.73517 2.71026 2.73517 2.71026 2.64984 2.83067 2.64984 2.83067 2.63739 2.06706 2.63739 2.06707 2.69361 2.07165 2.69361 2.07165 2.06904 2.06904 2.07529 2.07719 2.07719 2.07529 2.08153 2.07703 2.12458 2.08153 2.07703 2.12458 2.08604 2.12395 2.07288 2.08604 2.12396 2.07288 2.10836 2.08761 2.08678 2.10836 2.08761 2.08678 2.11435 2.08467 2.08417 2.11435 2.08467 2.08416 2.09851 2.09796 2.08671 2.09851 2.09795 2.08671 1.96238 1.80754 1.80214 1.95772 1.99182 1.92778 1.96238 1.80214 1.80754 1.99183 1.95772 1.92778 -3.11442 0.03640 0.03640 -3.09597 -0.03238 3.08186 3.09972 -0.06922 -0.01810 3.09186 3.13296 -0.04027 -0.03239 3.08186 3.09972 -0.06922 -0.01810 3.09187 3.13295 -0.04025 0.00975 -3.12902 -3.10530 0.03912 1.33221 -2.92207 -0.71287 -1.83652 0.19238 2.40158 0.00975 -3.12902 -3.10529 0.03912 1.33223 -0.71285 -2.92205 -1.83651 2.40159 0.19240 -0.00473 3.13150 -3.11471 0.02152 -0.00472 3.13151 -3.11472 0.02151 0.00910 -3.12716 -3.13531 0.01161 0.00911 -3.12716 -3.13530 0.01162 -0.00001 -0.00001 0.00020 0.00004 0.00005 0.00004 0.00005 0.00008 0.00001 0.00008 0.00001 0.00004 0.00002 0.00004 0.00002 0.00003 0.00002 0.00003 0.00002 0.00003 0.00003 -0.00001 0.00004 0.00004 -0.00001 0.00002 -0.00006 0.00004 0.00002 -0.00006 0.00004 -0.00002 0.00004 -0.00002 -0.00002 0.00004 -0.00002 0.00003 0.00002 -0.00005 0.00003 0.00002 -0.00005 0.00001 -0.00004 0.00003 0.00001 -0.00004 0.00003 0.00001 -0.00004 0.00003 0.00001 -0.00004 0.00003 -0.00009 0.00006 -0.00001 -0.00002 0.00009 -0.00004 -0.00009 -0.00001 0.00006 0.00009 -0.00002 -0.00004 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00002 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00008 0.00008 -0.00006 -0.00004 -0.00003 -0.00004 -0.00003 0.00001 -0.00004 0.00001 -0.00004 0.00001 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00000 0.00004 -0.00004 0.00000 0.00004 -0.00004 -0.00002 0.00005 -0.00003 -0.00002 0.00005 -0.00003 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00007 -0.00002 0.00004 0.00005 -0.00002 0.00000 -0.00002 -0.00007 0.00005 0.00004 -0.00002 -0.00005 -0.00010 -0.00010 -0.00015 0.00010 0.00006 0.00015 0.00012 0.00003 0.00004 -0.00002 -0.00001 0.00010 0.00006 0.00015 0.00012 0.00003 0.00004 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00008 -0.00003 -0.00005 -0.00011 -0.00006 -0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00003 -0.00008 -0.00005 -0.00006 -0.00011 0.00004 0.00002 0.00003 0.00001 0.00004 0.00002 0.00003 0.00000 -0.00005 -0.00003 -0.00005 -0.00003 -0.00005 -0.00002 -0.00005 -0.00003 -0.00038 -0.00038 0.00043 0.00001 0.00006 0.00001 0.00006 0.00018 0.00004 0.00018 0.00004 0.00010 0.00003 0.00010 0.00003 0.00000 0.00003 0.00000 0.00003 0.00007 0.00007 -0.00002 0.00011 0.00011 -0.00002 0.00011 -0.00021 0.00010 0.00011 -0.00021 0.00010 -0.00003 0.00017 -0.00014 -0.00003 0.00017 -0.00014 0.00014 0.00024 -0.00038 0.00014 0.00024 -0.00038 0.00001 -0.00020 0.00019 0.00001 -0.00020 0.00019 0.00001 -0.00025 0.00024 0.00001 -0.00025 0.00024 -0.00045 0.00047 -0.00003 -0.00016 0.00051 -0.00035 -0.00045 -0.00003 0.00047 0.00051 -0.00016 -0.00035 -0.00104 -0.00103 -0.00103 -0.00103 0.00080 0.00110 0.00079 0.00109 0.00060 0.00083 0.00061 0.00084 0.00080 0.00109 0.00079 0.00108 0.00061 0.00082 0.00061 0.00083 -0.00012 0.00001 -0.00042 -0.00029 0.00076 0.00096 0.00076 0.00106 0.00126 0.00106 -0.00012 0.00001 -0.00041 -0.00028 0.00077 0.00077 0.00097 0.00106 0.00106 0.00126 0.00008 0.00048 -0.00016 0.00024 0.00008 0.00047 -0.00015 0.00025 -0.00032 -0.00072 -0.00045 -0.00085 -0.00033 -0.00072 -0.00046 -0.00085 -0.00030 -0.00030 0.00036 -0.00004 0.00003 -0.00004 0.00003 0.00019 0.00000 0.00019 0.00000 0.00012 0.00002 0.00012 0.00002 -0.00003 0.00002 -0.00003 0.00002 0.00006 0.00006 -0.00003 0.00011 0.00011 -0.00003 0.00012 -0.00019 0.00007 0.00012 -0.00019 0.00007 -0.00003 0.00021 -0.00018 -0.00003 0.00021 -0.00018 0.00012 0.00029 -0.00040 0.00012 0.00029 -0.00040 0.00000 -0.00017 0.00018 0.00000 -0.00017 0.00018 0.00001 -0.00026 0.00025 0.00001 -0.00026 0.00025 -0.00045 0.00041 -0.00005 -0.00012 0.00056 -0.00037 -0.00044 -0.00005 0.00041 0.00056 -0.00013 -0.00037 -0.00109 -0.00114 -0.00113 -0.00118 0.00089 0.00116 0.00094 0.00120 0.00063 0.00088 0.00059 0.00083 0.00089 0.00115 0.00094 0.00120 0.00064 0.00087 0.00059 0.00082 -0.00014 -0.00001 -0.00041 -0.00027 0.00074 0.00088 0.00073 0.00101 0.00115 0.00100 -0.00015 -0.00001 -0.00040 -0.00027 0.00075 0.00074 0.00089 0.00101 0.00100 0.00115 0.00012 0.00050 -0.00013 0.00024 0.00012 0.00049 -0.00012 0.00025 -0.00037 -0.00074 -0.00051 -0.00088 -0.00037 -0.00075 -0.00051 -0.00088 3.64479 3.64479 2.74066 2.73513 2.71029 2.73513 2.71029 2.65003 2.83067 2.65003 2.83067 2.63751 2.06708 2.63751 2.06708 2.69358 2.07167 2.69358 2.07168 2.06910 2.06910 2.07526 2.07730 2.07730 2.07526 2.08165 2.07685 2.12466 2.08165 2.07685 2.12466 2.08601 2.12417 2.07270 2.08601 2.12417 2.07270 2.10848 2.08790 2.08638 2.10848 2.08790 2.08638 2.11435 2.08449 2.08434 2.11435 2.08449 2.08434 2.09852 2.09770 2.08696 2.09852 2.09770 2.08696 1.96194 1.80795 1.80210 1.95759 1.99238 1.92741 1.96194 1.80210 1.80795 1.99238 1.95759 1.92741 -3.11551 0.03526 0.03526 -3.09715 -0.03149 3.08302 3.10066 -0.06801 -0.01746 3.09274 3.13355 -0.03943 -0.03149 3.08301 3.10066 -0.06802 -0.01747 3.09274 3.13354 -0.03944 0.00961 -3.12903 -3.10571 0.03884 1.33295 -2.92119 -0.71214 -1.83552 0.19353 2.40258 0.00961 -3.12903 -3.10570 0.03885 1.33299 -0.71211 -2.92116 -1.83549 2.40260 0.19355 -0.00461 3.13200 -3.11484 0.02176 -0.00460 3.13200 -3.11484 0.02177 0.00873 -3.12790 -3.13582 0.01073 0.00873 -3.12790 -3.13581 0.01074 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000197 0.000036 0.005603 0.001622 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.233194e-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 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 13 14 4 5 7 6 8 9 13 10 14 11 15 12 16 12 17 11 18 19 20 21 22 23 24 1.9289 1.9289 1.4501 1.4474 1.4342 1.4474 1.4342 1.4022 1.4979 1.4022 1.4979 1.3956 1.0938 1.3956 1.0938 1.4254 1.0963 1.4254 1.0963 1.0949 1.0949 1.0982 1.0992 1.0992 1.0982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 3 3 6 3 3 9 4 4 10 3 3 11 4 4 12 5 5 12 6 6 11 7 7 10 8 8 9 1 1 1 5 5 21 2 2 2 6 6 23 3 3 3 4 4 4 5 5 5 6 6 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-0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 D54 D55 5 5 7 7 4 4 7 7 4 4 5 5 3 3 8 8 3 3 6 6 3 3 13 13 3 3 3 9 9 9 4 4 14 14 4 4 4 10 10 10 3 3 15 15 4 4 16 16 5 5 17 17 6 6 18 3 3 3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 13 13 13 13 13 13 10 10 10 10 14 14 14 14 14 14 11 11 11 11 12 12 12 12 12 12 12 12 11 11 11 6 8 6 8 9 13 9 13 11 15 11 15 10 14 10 14 12 16 12 16 12 17 12 17 1 21 22 1 21 22 11 18 11 18 2 23 24 2 23 24 10 19 10 19 9 20 9 20 8 20 8 20 7 19 7 -178.4433 2.0854 2.0854 -177.3859 -1.8555 176.5778 177.6009 -3.9658 -1.037 177.1507 179.5052 -2.307 -1.8556 176.5775 177.6008 -3.9661 -1.0373 177.1514 179.5049 -2.3064 0.5588 -179.2794 -177.9204 2.2413 76.3302 -167.4222 -40.8446 -105.225 11.0226 137.6002 0.5588 -179.2796 -177.9203 2.2413 76.3314 -40.8434 -167.4211 -105.224 137.6012 11.0235 -0.271 179.4218 -178.4596 1.2332 -0.2706 179.4222 -178.4601 1.2327 0.5216 -179.1732 -179.6401 0.6651 0.5219 -179.1729 -179.6396 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 215.0343999999999 AuxInfo=1/0/N:11,12,10,9,7,8,14,13,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3/rA:24ClClC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s5;s6;s7s10;s8s9;s1s5;s2s6;s7;s8;s9;s10;s11;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.508171 0.000000 3.519453 4.726180 0.000000 4.724838 3.520472 1.415238 0.000000 2.694448 5.775652 1.404271 2.432893 0.000000 5.774087 2.694505 2.432993 1.404359 3.712105 0.000000 3.709038 5.181933 1.404478 2.432928 2.449992 2.788862 0.000000 5.180941 3.710327 2.432928 1.404478 2.788778 2.450046 3.712209 0.000000 3.452451 5.883527 2.432682 2.808582 1.395201 4.212871 3.723860 2.414071 0.000000 5.881824 3.452211 2.808671 2.432735 4.212871 1.395201 2.414171 3.723897 5.060634 0.000000 4.982270 4.657691 2.432847 2.808460 3.723832 2.414029 1.395255 4.212867 4.865472 1.391685 0.000000 4.657477 4.983768 2.808450 2.432739 2.414075 3.723763 4.212857 1.395078 1.391769 4.865418 5.060524 0.000000 1.775850 7.116389 2.538587 3.824263 1.497425 4.971536 2.931943 4.285081 2.470825 5.173840 4.327142 3.761583 0.000000 7.115333 1.775903 3.824564 2.538973 4.971821 1.497486 4.285211 2.932480 5.174225 2.470629 3.761404 4.327502 6.335629 0.000000 3.261516 6.212973 2.190742 3.436863 2.739030 3.872697 1.085332 4.617599 4.127817 3.372884 2.116546 4.892358 2.620128 5.367879 0.000000 6.211913 3.262320 3.436928 2.190784 3.872704 2.739035 4.617647 1.085421 3.372889 4.127821 4.892350 2.116452 5.367844 2.620635 5.587457 0.000000 3.496900 6.882743 3.422376 3.895438 2.165303 5.299768 4.611679 3.392389 1.086975 6.124517 5.840030 2.141327 2.671008 6.231010 4.839687 4.251319 0.000000 6.881023 3.496189 3.895573 3.422516 5.299815 2.165390 3.392501 4.611815 6.124580 1.087022 2.141217 5.840048 6.230639 2.670741 4.251310 4.839785 7.195364 0.000000 5.477800 5.432173 3.415134 3.894603 4.601149 3.398347 2.154167 5.299003 5.831572 2.151103 1.086149 6.119971 4.953705 4.621374 2.423608 5.963693 6.757015 2.461324 0.000000 5.432128 5.479406 3.894700 3.415186 3.398443 4.601232 5.299099 2.154188 2.151190 5.831661 6.120093 1.086254 4.621651 4.954250 5.963789 2.423655 2.461432 6.757184 7.187510 0.000000 2.342789 7.913529 3.393596 4.544506 2.141411 5.785541 3.933257 4.752622 2.585777 6.106311 5.320092 3.958562 1.096326 7.073824 3.625364 5.801969 2.367447 7.173279 5.957821 4.637932 0.000000 2.376681 7.459936 2.767382 4.148264 2.183436 5.097845 2.677694 4.856476 3.354665 5.041506 4.003252 4.543645 1.093039 6.537719 2.073802 5.933550 3.648318 6.037250 4.450044 5.468265 1.738831 0.000000 7.458742 2.376602 4.148200 2.767459 5.097736 2.183384 4.856327 2.677944 5.041495 3.354481 4.543363 4.003249 6.537515 1.092964 5.933286 2.074231 6.037263 3.648189 5.467903 4.450274 7.136844 6.818267 0.000000 7.912115 2.342850 4.544382 3.393703 5.785338 2.141498 4.752357 3.933524 6.106238 2.585566 3.958118 5.320090 7.073342 1.096295 5.801537 3.625794 7.173188 2.367298 4.637417 5.958062 7.835855 7.136501 1.738809 0.000000 0.9933689 0.3164127 0.2756517 -9.92378 -9.92197 -9.92166 -9.91203 -9.91201 -9.91158 -9.91157 -9.91122 -9.91122 -9.16991 -9.16990 -6.99553 -6.99552 -6.98158 -6.98157 -6.98156 -6.98155 -0.83018 -0.80775 -0.78984 -0.76282 -0.72306 -0.69343 -0.67823 -0.61655 -0.61561 -0.57684 -0.56827 -0.52204 -0.48009 -0.47418 -0.46424 -0.42885 -0.41511 -0.40760 -0.40128 -0.39211 -0.39143 -0.37768 -0.37098 -0.35860 -0.35612 -0.34488 -0.31156 -0.30652 -0.30496 -0.27097 -0.25465 -0.25219 -0.25195 -0.24925 -0.23780 -0.20130 -0.08858 -0.04668 -0.03480 0.01655 0.03003 0.05027 0.08279 0.09414 0.10333 0.11174 0.12085 0.13557 0.13673 0.14622 0.15312 0.15677 0.16009 0.16663 0.20103 0.20901 0.20954 0.22617 0.23712 0.24557 0.25037 0.25646 0.26610 0.28272 0.28503 0.29372 0.30225 0.31058 0.32847 0.34070 0.34871 0.36570 0.36607 0.37066 0.37322 0.38039 0.38155 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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 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 -100.68913 -100.68912 -9.95138 -9.95138 -9.92380 -9.92378 -9.92197 -9.92166 -9.91203 -9.91201 -9.91158 -9.91157 -9.91122 -9.91122 -9.16991 -9.16990 -6.99553 -6.99552 -6.98158 -6.98157 -6.98156 -6.98155 -0.83018 -0.80775 -0.78984 -0.76282 -0.72306 -0.69343 -0.67823 -0.61655 -0.61561 -0.57684 -0.56827 -0.52204 -0.48009 -0.47418 -0.46424 -0.42885 -0.41511 -0.40760 -0.40128 -0.39211 -0.39143 -0.37768 -0.37098 -0.35860 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-0.82380 0.10092 -0.00211 0.19862 -0.63801 -0.08611 -0.15987 0.36836 0.14893 -0.21436 -0.42632 -1.18143 0.09934 0.04160 0.20648 -0.79868 1.18940 0.11839 -0.19240 0.37401 0.49448 -0.97040 -0.24317 -0.09640 0.86702 -0.41388 -0.57498 0.35025 -0.20434 0.08808 -0.19729 0.28643 0.03371 -0.00579 -0.17401 0.05130 0.16907 0.15980 0.25033 0.48563 -0.67112 0.05266 0.02642 0.15886 0.08746 -0.74162 0.81372 1.31485 -0.18269 -0.60583 -0.47119 0.88634 -0.21647 0.58643 0.29063 -0.92564 -0.69344 1.63039 -1.65183 0.49509 0.01943 0.03961 -0.49320 0.01327 0.24577 -0.39454 1.22595 1.31210 0.45707 -0.09242 -0.12690 -0.10419 0.08628 0.03161 0.06438 0.07986 -0.02417 0.03021 -0.05395 -0.01188 0.02254 0.10388 -0.12839 -0.02479 -0.06394 -0.02146 0.02409 -0.03492 -0.02946 0.00944 -0.00411 0.00530 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74382 1.22406 0.97378 1.01202 1.08113 0.92372 1.80126 1.80261 1.78482 0.22773 0.22751 0.22864 0.90123 0.91981 0.69739 0.94284 0.95235 0.55712 0.74382 1.22406 0.97378 1.01202 1.08113 0.92373 1.80125 1.80261 1.78483 0.22773 0.22751 0.22864 0.90110 0.91983 0.69749 0.94263 0.95244 0.55732 1.17425 0.81369 0.75739 0.40948 0.93294 0.93808 0.78677 -0.15429 -0.11065 0.19996 1.17425 0.81369 0.75738 0.40961 0.93292 0.93807 0.78677 -0.15425 -0.11062 0.19998 1.17432 0.81383 0.75482 0.35222 0.90300 0.92774 0.78374 -0.26550 -0.06102 0.22843 1.17432 0.81383 0.75482 0.35232 0.90297 0.92773 0.78371 -0.26550 -0.06104 0.22844 1.17432 0.81396 0.75205 0.55873 0.94708 0.93077 0.75887 0.15175 0.06890 0.24185 1.17432 0.81396 0.75204 0.55867 0.94710 0.93078 0.75890 0.15177 0.06890 0.24182 1.17435 0.81400 0.75515 0.53352 0.94561 0.93077 0.75796 0.19327 0.04210 0.23458 1.17435 0.81400 0.75515 0.53351 0.94561 0.93078 0.75797 0.19322 0.04197 0.23459 1.17436 0.81407 0.75462 0.51883 0.92660 0.95016 0.75342 -0.01959 0.16011 0.24214 1.17436 0.81407 0.75461 0.51886 0.92662 0.95013 0.75344 -0.01964 0.16008 0.24213 1.17424 0.81407 0.71764 0.90734 0.92451 0.97312 0.78068 0.19476 0.29845 0.08946 1.17424 0.81407 0.71766 0.90732 0.92435 0.97320 0.78074 0.19458 0.29850 0.08954 0.52135 0.23390 0.52131 0.23397 0.51984 0.23346 0.51982 0.23349 0.52027 0.24291 0.52023 0.24299 0.51415 0.19762 0.51519 0.21171 0.51522 0.21164 0.51416 0.19760 -0.0016 0.0006 -3.3492 3.3492 -96.0311 -84.9900 -102.0579 -4.3047 -0.0024 0.0048 -1.6714 9.3697 -7.6983 -4.3047 -0.0024 0.0048 -0.0972 0.0250 -50.0820 -0.0073 0.0085 -66.2788 -0.0004 0.0053 -23.2946 -8.7408 -3665.2370 -1017.1274 -434.6621 -214.4355 -0.0354 -147.6637 0.0669 0.0126 0.0221 -755.0425 -694.3376 -288.0141 0.0365 0.0094 -34.6421 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 215.0343999999999 AuxInfo=1/0/N:11,12,10,9,7,8,14,13,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3/rA:24ClClC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s5;s6;s7s10;s8s9;s1s5;s2s6;s7;s8;s9;s10;s11;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.755197 0.000000 3.553136 4.853550 0.000000 4.853544 3.553144 1.450101 0.000000 2.858304 5.861981 1.447390 2.499929 0.000000 5.861967 2.858301 2.499929 1.447390 3.819057 0.000000 3.554900 5.430757 1.434209 2.485286 2.517008 2.853423 0.000000 5.430758 3.554921 2.485285 1.434208 2.853423 2.517009 3.789609 0.000000 3.781859 5.823175 2.461977 2.847803 1.402237 4.295027 3.783957 2.446038 0.000000 5.823154 3.781846 2.847803 2.461977 4.295026 1.402236 2.446037 3.783956 5.122469 0.000000 4.804541 4.996988 2.460623 2.852917 3.791107 2.462814 1.395649 4.286353 4.922370 1.425397 0.000000 4.996998 4.804568 2.852915 2.460622 2.462813 3.791107 4.286353 1.395649 1.425397 4.922369 5.126407 0.000000 1.928899 7.258101 2.572321 3.886666 1.497925 5.070952 2.990378 4.349968 2.496345 5.249959 4.385379 3.820394 0.000000 7.258092 1.928900 3.886665 2.572321 5.070953 1.497924 4.349967 2.990381 5.249961 2.496343 3.820393 4.385381 6.427114 0.000000 2.932495 6.472353 2.191753 3.477453 2.750535 3.946901 1.093843 4.671408 4.142441 3.435594 2.156568 4.932158 2.629591 5.443397 0.000000 6.472358 2.932527 3.477454 2.191754 3.946902 2.750538 4.671411 1.093844 3.435594 4.142444 4.932161 2.156567 5.443399 2.629597 5.627340 0.000000 3.896364 6.809420 3.456540 3.943991 2.163178 5.391246 4.674777 3.432117 1.096272 6.194297 5.901239 2.183672 2.686362 6.317303 4.851973 4.330498 0.000000 6.809397 3.896344 3.943990 3.456540 5.391246 2.163177 3.432117 4.674777 6.194297 1.096272 2.183672 5.901238 6.317301 2.686359 4.330499 4.851976 7.273415 0.000000 5.224858 5.820245 3.454165 3.947618 4.678462 3.445756 2.164282 5.380900 5.900126 2.184117 1.094888 6.196617 5.025622 4.680070 2.486253 6.008919 6.829622 2.503958 0.000000 5.820263 5.224889 3.947616 3.454163 3.445757 4.678461 5.380900 2.164281 2.184118 5.900125 6.196618 1.094889 4.680072 5.025623 6.008916 2.486249 2.503959 6.829621 7.273905 0.000000 2.433177 8.000090 3.484167 4.655611 2.165934 5.944979 4.063975 4.844125 2.604701 6.253472 5.455010 4.023918 1.098196 7.218607 3.707268 5.912790 2.333670 7.333108 6.110143 4.687908 0.000000 2.429238 7.676488 2.825757 4.215055 2.190407 5.209757 2.811105 4.906120 3.348638 5.160019 4.131169 4.569928 1.099202 6.623272 2.224947 5.986168 3.620839 6.169026 4.611562 5.486743 1.804977 0.000000 7.676480 2.429238 4.215054 2.825755 5.209756 2.190409 4.906122 2.811100 5.160016 3.348642 4.569934 4.131164 6.623273 1.099202 5.986170 2.224938 6.169023 3.620844 5.486749 4.611553 7.294014 6.850570 0.000000 8.000079 2.433178 4.655610 3.484167 5.944978 2.165935 4.844124 4.063975 6.253472 2.604702 4.023919 5.455009 7.218605 1.098196 5.912789 3.707272 7.333108 2.333671 4.687907 6.110142 8.069616 7.294011 1.804976 0.000000 0.9460920 0.3072252 0.2623209 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= 169 169 169 169 169 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 6328 NPrTT= 31198 LenC2= 5743 LenP2D= 19083. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.35D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 168 168 168 168 168 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1382.40048836184 -1382.46697066860 -0.066482306761 -1382.58103609711 -0.114065428512 -1382.58530704896 -0.004270951850 -1382.58901064237 -0.003703593412 -1382.58916650107 -0.000155858701 -1382.58918257744 -0.000016076366 -1382.58918381415 -0.000001236711 -1382.58925522732 -0.000071413172 -1382.58925541104 -0.000000183716 -1382.58925527658 0.000000134463 -1382.58925555930 -0.000000282723 -1382.58925556295 -0.000000003650 -1382.58925556400 -0.000000001050 -1382.58925556403 -0.000000000032 -1382.58925556404 -0.000000000014 -1382.58925556 16 1.378658292805e+03 -5.291848270170e+03 1.515141876739e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 402653184 MDV= 281225871 LenX= 281225871 LenY= 281194454 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.46295515e-04 2.40396767e-04 -1.31767882e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 17 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.016818628 -0.013296853 0.043474432 0.016860092 0.013271085 0.043450093 -0.006190788 -0.007915530 0.000344527 0.006300664 0.007877902 0.000324102 -0.027168614 0.011856242 -0.005989879 0.027147882 -0.011839735 -0.006056429 0.007851210 -0.025174729 0.000579086 -0.007663179 0.025165392 0.000586704 -0.012232844 -0.008195704 -0.000875334 0.012273234 0.008177172 -0.000863963 -0.019625451 -0.010427241 0.000533935 0.019424325 0.010524572 0.000540022 0.005103931 0.010132551 -0.040305191 -0.005219549 -0.010094573 -0.040207921 -0.007347881 0.000666639 0.000521902 0.007306908 -0.000705925 0.000523585 -0.006685763 0.000121395 0.000026400 0.006663644 -0.000095618 0.000031007 -0.000263654 -0.006147786 -0.000002664 0.000274871 0.006074104 -0.000005133 -0.002035406 0.004148817 0.000332966 0.002716640 -0.006350265 0.001368537 -0.002712461 0.006391118 0.001342489 0.002040818 -0.004163030 0.000326726 0.043474432 0.013667892 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1382.61315170613 -1382.61321013593 -0.000058429802 -1382.61320695914 0.000003176787 -1382.61321155146 -0.000004592313 -1382.61313806401 0.000073487449 -1382.61313836648 -0.000000302472 -1382.61313825123 0.000000115245 -1382.61313843643 -0.000000185192 -1382.61313843983 -0.000000003407 -1382.61313843989 -0.000000000058 -1382.61313843990 -0.000000000008 -1382.61313843991 -0.000000000013 -1382.61313844 12 1.377576038779e+03 -5.246568817722e+03 1.493182527125e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 402653184 MDV= 281225871 LenX= 281225871 LenY= 281194454 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= 15576 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 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 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6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74384 1.22403 0.97413 1.01236 1.08004 0.93424 1.80123 1.79917 1.78670 0.22819 0.22824 0.22924 0.89541 0.87065 0.71173 0.97722 0.91956 0.66684 0.74384 1.22403 0.97413 1.01236 1.08004 0.93424 1.80123 1.79918 1.78670 0.22819 0.22824 0.22924 0.89539 0.87069 0.71170 0.97719 0.91963 0.66680 1.17435 0.81376 0.75221 0.48927 0.91171 0.92080 0.77264 -0.18541 -0.10466 0.20901 1.17435 0.81376 0.75221 0.48926 0.91171 0.92080 0.77264 -0.18541 -0.10465 0.20900 1.17436 0.81389 0.75501 0.37562 0.89029 0.92003 0.78264 -0.27804 -0.08788 0.22102 1.17436 0.81389 0.75501 0.37562 0.89029 0.92003 0.78264 -0.27804 -0.08789 0.22103 1.17437 0.81397 0.75369 0.57391 0.94889 0.91835 0.74648 0.14767 0.06882 0.24165 1.17437 0.81397 0.75369 0.57391 0.94889 0.91834 0.74648 0.14767 0.06883 0.24164 1.17441 0.81402 0.75543 0.55885 0.93612 0.92271 0.74732 0.19998 0.07187 0.24176 1.17441 0.81402 0.75543 0.55885 0.93612 0.92271 0.74732 0.19997 0.07187 0.24177 1.17440 0.81410 0.75453 0.53269 0.91486 0.94429 0.75104 -0.02193 0.15213 0.24231 1.17440 0.81410 0.75453 0.53269 0.91486 0.94429 0.75104 -0.02193 0.15213 0.24231 1.17443 0.81403 0.72365 0.90354 0.92296 0.93072 0.74132 0.18929 0.27596 0.14345 1.17443 0.81403 0.72365 0.90354 0.92295 0.93076 0.74129 0.18928 0.27599 0.14343 0.51584 0.21996 0.51584 0.21996 0.51561 0.24552 0.51561 0.24552 0.51530 0.25037 0.51529 0.25037 0.51211 0.20675 0.51049 0.21658 0.51049 0.21658 0.51211 0.20675 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 Cl Cl C C C C C C C C C C C C H H H H H H H H H H -0.082813 -0.082814 0.246325 0.246326 0.433054 0.433056 -0.387819 -0.387818 -0.422474 -0.422472 -0.258423 -0.258421 -0.819336 -0.819336 0.264199 0.264197 0.238872 0.238871 0.234339 0.234339 0.281142 0.272932 0.272932 0.281142 0.00000 -1.03901204e-04 1.70047559e-04 -1.48371476e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0003 0.0004 -3.7712 3.7712 -97.3568 -86.0570 -102.6895 -9.0337 -0.0012 0.0024 -1.9890 9.3108 -7.3218 -9.0337 -0.0012 0.0024 0.0051 0.0100 -46.8049 0.0074 0.0084 -69.3604 0.0098 0.0030 -21.6860 -12.7014 -3735.6055 -1178.0347 -415.9502 -404.5683 0.0693 -282.8603 -0.0075 0.0868 -0.0401 -814.6811 -707.5310 -309.8653 0.0079 0.0180 -71.5363 0 -1382.6131384 5.328E-9 4.709E-5 -1.478773,6.9223162,-5.4435432,-6.716348,-0.0008624,0.0017727 C01 [X(C12H10Cl2)] -0.0001039 0.00017 -1.4837148 @ 0.000038009 0.000001043 -0.000001668 -0.000037689 -0.000001177 -0.000001832 -0.000197211 -0.000019429 -0.000007454 0.000197271 0.000018551 -0.000007313 -0.000048052 -0.000073830 0.000059729 0.000048006 0.000074115 0.000059381 0.000005321 0.000022761 -0.000013504 -0.000004845 -0.000021899 -0.000014595 0.000021512 0.000083910 -0.000017445 -0.000021493 -0.000084374 -0.000017756 0.000043954 -0.000017190 0.000039418 -0.000043999 0.000018023 0.000039651 -0.000017186 0.000035020 0.000024408 0.000017281 -0.000034737 0.000024819 0.000005571 -0.000039150 -0.000015964 -0.000005814 0.000038748 -0.000015307 -0.000033399 -0.000023559 0.000011114 0.000033281 0.000023618 0.000011196 -0.000031958 -0.000030918 -0.000024009 0.000031795 0.000030505 -0.000023925 0.000022009 -0.000002473 -0.000041524 -0.000050558 -0.000046922 -0.000012943 0.000050243 0.000047030 -0.000013104 -0.000022049 0.000002336 -0.000041372 215.0343999999999 AuxInfo=1/0/N:11,12,10,9,7,8,14,13,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3/rA:24ClClC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s5;s6;s7s10;s8s9;s1s5;s2s6;s7;s8;s9;s10;s11;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000074424 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C12H10Cl2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 215.0343999999999 0 1 AuxInfo=1/0/N:11,12,10,9,7,8,14,13,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3/rA:24ClClC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s5;s6;s7s10;s8s9;s1s5;s2s6;s7;s8;s9;s10;s11;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17044.inp" -scrdir="/scratch/" chk=000074424-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 000074424 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 12.0000000 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 3 3 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000228 0.000064 0.005172 0.001828 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.049470e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 993.1971045445 176 400 176 58 58 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 24 24 24 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 0 215.0343999999999 AuxInfo=1/0/N:11,12,10,9,7,8,14,13,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3/rA:24ClClC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s5;s6;s7s10;s8s9;s1s5;s2s6;s7;s8;s9;s10;s11;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.755198 0.000000 3.553136 4.853551 0.000000 4.853544 3.553145 1.450101 0.000000 2.858304 5.861981 1.447389 2.499929 0.000000 5.861967 2.858302 2.499928 1.447389 3.819056 0.000000 3.554900 5.430757 1.434209 2.485287 2.517007 2.853422 0.000000 5.430758 3.554921 2.485285 1.434208 2.853423 2.517008 3.789608 0.000000 3.781860 5.823175 2.461977 2.847804 1.402237 4.295026 3.783957 2.446038 0.000000 5.823154 3.781845 2.847803 2.461977 4.295026 1.402235 2.446038 3.783956 5.122469 0.000000 4.804541 4.996988 2.460623 2.852916 3.791106 2.462813 1.395649 4.286353 4.922369 1.425398 0.000000 4.996999 4.804568 2.852915 2.460622 2.462813 3.791108 4.286353 1.395650 1.425397 4.922369 5.126407 0.000000 1.928898 7.258102 2.572322 3.886667 1.497926 5.070952 2.990378 4.349968 2.496346 5.249959 4.385379 3.820395 0.000000 7.258091 1.928901 3.886665 2.572321 5.070952 1.497924 4.349966 2.990380 5.249960 2.496342 3.820392 4.385381 6.427114 0.000000 2.932495 6.472353 2.191753 3.477453 2.750534 3.946900 1.093843 4.671408 4.142441 3.435594 2.156567 4.932158 2.629591 5.443396 0.000000 6.472357 2.932528 3.477453 2.191753 3.946901 2.750538 4.671410 1.093844 3.435594 4.142444 4.932161 2.156567 5.443399 2.629596 5.627339 0.000000 3.896364 6.809420 3.456540 3.943991 2.163178 5.391246 4.674776 3.432117 1.096272 6.194297 5.901238 2.183672 2.686362 6.317303 4.851972 4.330498 0.000000 6.809398 3.896344 3.943991 3.456541 5.391246 2.163177 3.432117 4.674776 6.194298 1.096272 2.183672 5.901239 6.317302 2.686359 4.330499 4.851976 7.273416 0.000000 5.224858 5.820246 3.454165 3.947618 4.678461 3.445756 2.164282 5.380900 5.900126 2.184118 1.094889 6.196618 5.025622 4.680070 2.486253 6.008919 6.829622 2.503959 0.000000 5.820263 5.224889 3.947616 3.454163 3.445757 4.678461 5.380899 2.164281 2.184117 5.900125 6.196617 1.094889 4.680073 5.025623 6.008916 2.486249 2.503960 6.829621 7.273905 0.000000 2.433177 8.000090 3.484167 4.655611 2.165934 5.944978 4.063974 4.844125 2.604702 6.253472 5.455009 4.023919 1.098196 7.218606 3.707268 5.912789 2.333670 7.333109 6.110143 4.687908 0.000000 2.429238 7.676489 2.825757 4.215055 2.190406 5.209757 2.811105 4.906120 3.348638 5.160019 4.131169 4.569928 1.099202 6.623272 2.224947 5.986168 3.620838 6.169026 4.611562 5.486743 1.804977 0.000000 7.676479 2.429239 4.215054 2.825754 5.209756 2.190409 4.906121 2.811100 5.160015 3.348642 4.569933 4.131163 6.623273 1.099202 5.986170 2.224938 6.169022 3.620844 5.486749 4.611552 7.294014 6.850570 0.000000 8.000079 2.433179 4.655610 3.484167 5.944978 2.165936 4.844124 4.063975 6.253472 2.604702 4.023919 5.455010 7.218606 1.098197 5.912789 3.707272 7.333108 2.333671 4.687908 6.110142 8.069617 7.294012 1.804976 0.000000 C12H10Cl2 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 0 215.0343999999999 AuxInfo=1/0/N:11,12,10,9,7,8,14,13,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3/rA:24ClClC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s5;s6;s7s10;s8s9;s1s5;s2s6;s7;s8;s9;s10;s11;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.9460920 0.3072252 0.2623209 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= 6328 NPrTT= 31198 LenC2= 5743 LenP2D= 19083. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.35D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 168 168 168 168 168 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1382.44258583658 -1382.49130647264 -0.048720636053 -1382.60022848335 -0.108922010715 -1382.60882460295 -0.008596119601 -1382.61287142974 -0.004046826790 -1382.61306444008 -0.000193010334 -1382.61309536530 -0.000030925224 -1382.61309989843 -0.000004533132 -1382.61320903486 -0.000109136431 -1382.61320909783 -0.000000062963 -1382.61320911600 -0.000000018170 -1382.61320933341 -0.000000217415 -1382.61320933701 -0.000000003598 -1382.61320933740 -0.000000000389 -1382.61320933741 -0.000000000018 -1382.61320933744 -0.000000000021 -1382.61320934 16 1.377575836190e+03 -5.246568325403e+03 1.493182175331e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200130. IVT= 113926 IEndB= 113926 NGot= 939524096 MDV= 818096495 LenX= 818096495 LenY= 818065078 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= 15576 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124093486. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 9.13D-15 1.33D-09 XBig12= 5.30D+02 1.75D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.13D-15 1.33D-09 XBig12= 1.33D+02 3.49D+00. 72 vectors produced by pass 2 Test12= 9.13D-15 1.33D-09 XBig12= 6.43D-01 1.04D-01. 72 vectors produced by pass 3 Test12= 9.13D-15 1.33D-09 XBig12= 2.63D-04 1.84D-03. 55 vectors produced by pass 4 Test12= 9.13D-15 1.33D-09 XBig12= 7.78D-08 2.73D-05. 8 vectors produced by pass 5 Test12= 9.13D-15 1.33D-09 XBig12= 8.08D-12 3.04D-07. 2 vectors produced by pass 6 Test12= 9.13D-15 1.33D-09 XBig12= 1.70D-15 5.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 353 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.832 -1.768 172.241 -0.004 0.010 87.839 382.733 7.044 386.575 -0.007 0.027 154.295 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1160.500S Tue Jun 6 16:46:23 2017 -100.68225 -100.68225 -9.96410 -9.96410 -9.93605 -9.93603 -9.93476 -9.93454 -9.92456 -9.92455 -9.92206 -9.92205 -9.92113 -9.92112 -9.16071 -9.16070 -6.98648 -6.98648 -6.97288 -6.97288 -6.97282 -6.97282 -0.81791 -0.78266 -0.75810 -0.75460 -0.71578 -0.68993 -0.68371 -0.62223 -0.61902 -0.57505 -0.56824 -0.52199 -0.47722 -0.47547 -0.46417 -0.42868 -0.41301 -0.40499 -0.39976 -0.38383 -0.38207 -0.37358 -0.37256 -0.36216 -0.34768 -0.34367 -0.31427 -0.30881 -0.30479 -0.26872 -0.25088 -0.25023 -0.24999 -0.24672 -0.23820 -0.21156 -0.10121 -0.06331 -0.05795 -0.02299 0.00732 0.03577 0.08022 0.08466 0.09657 0.10507 0.11659 0.13115 0.13380 0.13557 0.14384 0.14905 0.15104 0.15799 0.19074 0.19352 0.21028 0.22150 0.23854 0.23978 0.24404 0.24758 0.25172 0.27989 0.28345 0.29247 0.29456 0.30797 0.31731 0.32064 0.34681 0.34915 0.35748 0.36408 0.36718 0.37442 0.37444 0.37766 0.38173 0.39417 0.39499 0.41473 0.42735 0.42922 0.43969 0.45781 0.46807 0.49861 0.51081 0.51454 0.52131 0.56273 0.57741 0.57865 0.60861 0.61297 0.62141 0.63478 0.64286 0.65745 0.69994 0.71257 0.72915 0.73483 0.74535 0.74923 0.78356 0.78383 0.83265 0.85521 0.91152 0.91851 0.95450 0.97469 0.97871 0.98779 1.01029 1.02265 1.03842 1.07886 1.09415 1.12668 1.13474 1.14837 1.18382 1.18596 1.23459 1.24103 1.30258 1.32875 1.43723 1.44939 5.91096 5.91100 5.92017 5.92066 5.93088 5.93546 8.65843 8.67522 22.26021 22.47120 22.54468 22.54538 22.58647 22.60095 22.60847 22.66083 22.69029 22.70950 22.75841 22.78455 217.53031 217.54745 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 Cl Cl C C C C C C C C C C C C H H H H H H H H H H -0.082772 -0.082774 0.246213 0.246213 0.432977 0.432981 -0.387787 -0.387787 -0.422421 -0.422420 -0.258384 -0.258383 -0.819409 -0.819408 0.264262 0.264260 0.238864 0.238864 0.234337 0.234337 0.281152 0.272968 0.272967 0.281151 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl C C C C C C C C C C C C -0.082772 -0.082774 0.246213 0.246213 0.432977 0.432981 -0.123525 -0.123527 -0.183557 -0.183555 -0.024047 -0.024046 -0.265289 -0.265290 0.00000 -6.99638810e-05 1.86843678e-04 -1.48361560e+00 1.98832208e+02 -1.76797256e+00 1.72240663e+02 -4.34867307e-03 9.90161051e-03 8.78391396e+01 -10.9518 -0.0016 -0.0008 0.0020 5.2452 9.7597 43.8415 67.1867 67.2433 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 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 43.8412 67.1700 67.2024 108.7163 147.3925 180.7412 243.2139 266.8882 286.1216 336.9164 446.0751 468.5896 469.8678 472.3726 503.6692 541.2454 549.3833 595.7392 629.9094 640.6560 709.7750 744.3504 781.8737 803.6642 835.9740 852.6646 888.9732 902.8388 924.0764 928.4515 940.6304 985.1943 988.5893 1072.4678 1080.0024 1127.4164 1129.1271 1161.7943 1191.1810 1195.4101 1245.4296 1247.1407 1252.0602 1254.5473 1277.0243 1383.3165 1401.7273 1427.2899 1429.6232 1462.0238 1468.6375 1472.5166 1521.3230 1592.2174 1596.8329 1626.8052 3067.6658 3067.8278 3128.5750 3129.0446 3145.1148 3146.3641 3148.8447 3149.5291 3169.6580 3170.1730 13.8835 8.7072 6.1655 7.4643 6.7616 4.0755 3.4875 3.9027 4.3388 2.7717 4.7613 5.7976 3.3168 3.0767 5.7692 5.7331 6.9481 3.3374 5.5424 5.4351 4.4507 1.4489 5.3691 1.2995 3.1586 3.5852 2.4154 1.6614 1.5846 1.5027 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