Gaussian 09 GINC-KIMIK2032 CBGUSER 000129873 EM64L-G09RevD.01 5-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 321.9724999999998 0 1 AuxInfo=1/0/N:9,17,19,13,16,10,11,14,15,7,18,8,12,5,6,4,3,1,2/E:(6,7)(8,9)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:31ClClClClCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s1s2s5;s5;s5;s6;s7;s7;s3s8;s8;s10;s11;s12;s13;s4s14s15;s16s17;s5;s9;s9;s9;s10;s11;s13;s14;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2885.inp" -scrdir="/scratch/" chk=000129873.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 000129873 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 35 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 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 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 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 R28 R29 R30 R31 R32 1 2 3 4 5 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 19 6 6 12 18 6 7 8 20 9 10 11 12 13 21 22 23 14 24 15 25 16 17 26 18 27 18 28 19 29 19 30 31 1.8097 1.7974 1.7261 1.7209 1.5955 1.4913 1.5478 1.0998 1.5369 1.3949 1.3948 1.3679 1.3705 1.0926 1.0966 1.0979 1.3949 1.0849 1.3948 1.0867 1.3949 1.3948 1.0713 1.3948 1.087 1.3949 1.087 1.395 1.0872 1.3949 1.0863 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A49 A50 A51 A52 A53 A54 6 6 6 7 7 8 1 1 1 2 2 5 5 5 10 5 5 12 6 6 6 21 21 22 7 7 14 7 7 15 3 3 8 8 8 17 10 10 18 11 11 18 12 12 19 13 13 19 4 4 14 16 16 17 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 7 8 20 8 20 20 2 5 9 5 9 9 10 11 11 12 13 13 21 22 23 22 23 23 14 24 24 15 25 25 8 16 16 17 26 26 18 27 27 18 28 28 19 29 29 19 30 30 14 15 15 17 31 31 120.1439 112.1792 99.9835 112.9465 105.2351 103.733 107.5774 109.0102 106.4788 113.8111 106.8625 112.7304 120.0109 119.9971 119.992 119.7643 116.395 123.8406 114.3054 110.866 111.0429 107.6031 105.7317 106.8904 120.0087 122.2035 117.78 120.002 121.1246 118.8726 123.2065 118.6812 118.1122 118.0527 127.3391 114.4577 119.9961 119.2159 120.7875 120.0053 119.1957 120.7991 119.9924 120.9157 119.0918 119.9961 120.1041 119.8928 120.006 119.9981 119.9959 120.0059 120.0052 119.9884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 7 7 7 8 8 8 20 20 20 6 6 8 8 20 20 6 6 7 7 20 20 1 1 1 2 2 2 5 5 5 5 5 11 11 5 5 10 10 5 5 13 13 5 5 12 12 7 7 24 24 7 7 25 25 3 3 8 8 8 8 26 26 10 10 27 27 11 11 28 28 12 12 29 29 13 13 30 30 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 1 2 9 1 2 9 1 2 9 10 11 10 11 10 11 12 13 12 13 12 13 21 22 23 21 22 23 21 22 23 14 24 14 24 15 25 15 25 3 16 3 16 17 26 17 26 18 27 18 27 18 28 18 28 19 29 19 29 19 30 19 30 4 15 4 15 4 14 4 14 17 31 17 31 16 31 16 31 -61.994 58.0832 179.9962 161.6535 -78.2693 43.6438 52.259 172.3362 -65.7507 -89.9614 89.9897 46.0853 -133.9636 158.5736 -21.4753 -137.8408 42.2277 82.5629 -97.3685 -30.8419 149.2267 169.8446 -68.3336 50.3388 55.0894 176.9111 -64.4164 -70.6689 51.1529 169.8253 179.9794 1.0175 0.0284 -178.9336 -179.9711 0.3714 -0.0201 -179.6775 0.0011 -179.9108 179.9272 0.0152 179.9141 4.6435 -0.0143 -175.2848 -0.0211 -179.7692 178.9862 -0.762 0.0044 -179.9369 179.6696 -0.2717 -179.9242 -0.0012 -0.0081 179.9149 0.0062 -179.0335 175.8765 -3.1633 -179.9177 0.0054 -0.1735 179.7496 179.926 0.0029 -0.1336 179.9433 0.001 179.7645 -179.9234 -0.1599 0.0 -179.7636 179.0418 -0.7217 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 186 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 31 31 31 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= 11935 NPrTT= 57722 LenC2= 10365 LenP2D= 32144. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.00D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00295 0.00452 0.00654 0.01073 0.01596 0.01693 0.02150 0.02155 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02162 0.02189 0.02226 0.02326 0.02427 0.02471 0.04506 0.05573 0.05606 0.05697 0.06057 0.06758 0.07102 0.14279 0.14858 0.15889 0.15992 0.16000 0.16000 0.16001 0.16002 0.16011 0.16041 0.16061 0.16181 0.17799 0.18340 0.20950 0.21761 0.21934 0.22112 0.22543 0.23276 0.23712 0.23827 0.24936 0.24999 0.25201 0.26338 0.26713 0.27700 0.28843 0.30401 0.30818 0.33094 0.33709 0.33981 0.34072 0.34356 0.34591 0.35128 0.35150 0.35161 0.35213 0.35258 0.35277 0.35714 0.35996 0.39619 0.42245 0.42652 0.43128 0.43522 0.45525 0.46414 0.46452 0.46490 0.46619 0.47879 0.48802 0.50671 RFO step: Lambda=-3.96642682D-07. 1 2 3 0.00176306 0.00000137 0.00000000 0.00000083 0.00000015 0.00000015 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 R28 R29 R30 R31 R32 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 A49 A50 A51 A52 A53 A54 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 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3.60509 3.59429 3.46941 3.44939 2.95093 2.90568 2.90393 2.09357 2.88373 2.67826 2.67848 2.68110 2.68742 2.08330 2.08792 2.08036 2.66754 2.06608 2.66856 2.06907 2.66075 2.66601 2.06790 2.65966 2.06659 2.65842 2.06658 2.66808 2.06668 2.66905 2.06931 2.06893 2.01150 1.99268 1.77872 1.95351 1.85287 1.85185 1.83783 1.87087 1.86814 1.97200 1.88752 2.01621 2.13087 2.08281 2.06926 2.10138 2.15421 2.02677 1.92726 1.91159 1.92587 1.89698 1.90265 1.89900 2.11250 2.10022 2.07045 2.11659 2.09059 2.07599 2.10112 2.03167 2.15039 2.12642 2.07328 2.08344 2.07352 2.10763 2.10203 2.06924 2.10905 2.10489 2.07878 2.09343 2.11098 2.09851 2.08709 2.09758 2.07791 2.08014 2.12511 2.08549 2.08920 2.10850 -1.10316 0.91356 3.09993 2.88273 -1.38373 0.80264 0.89451 2.91123 -1.18558 -1.50390 1.66185 0.81181 -2.30563 2.82484 -0.29260 -2.36751 0.81952 1.59066 -1.50549 -0.42300 2.76404 3.04979 -1.14494 0.94514 1.07743 -3.11730 -1.02722 -1.15180 0.93665 3.02673 -3.13610 -0.00214 -0.01847 3.11548 3.13490 -0.01200 0.01660 -3.13030 0.03928 -3.09895 3.13863 0.00040 3.10164 -0.05055 0.00370 3.13470 0.00841 -3.13734 -3.12567 0.01177 -0.00468 3.14026 -3.14101 0.00393 -3.14080 0.00135 -0.00245 3.13971 -0.00576 3.13866 -3.13669 0.00773 3.13781 0.00404 0.00036 -3.13341 -3.13964 -0.00588 -0.00139 3.13238 0.00043 -3.14089 3.14145 0.00013 0.00355 -3.13832 -3.14089 0.00043 -0.00008 0.00015 0.00002 -0.00002 0.00019 -0.00002 0.00007 -0.00002 0.00003 0.00004 0.00002 0.00003 0.00012 -0.00002 0.00000 -0.00002 -0.00004 0.00000 -0.00004 0.00001 0.00003 -0.00005 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00004 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00012 -0.00006 -0.00011 0.00002 -0.00001 -0.00003 -0.00001 0.00005 0.00012 -0.00006 -0.00007 0.00004 0.00000 -0.00004 -0.00006 0.00010 -0.00005 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 -0.00004 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00003 -0.00001 0.00000 0.00002 -0.00002 -0.00004 -0.00003 0.00005 0.00006 0.00000 0.00001 0.00003 0.00003 -0.00002 -0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00003 -0.00002 -0.00002 -0.00002 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 0.00001 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 -0.00001 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 0.00002 0.00007 0.00000 0.00006 0.00015 0.00006 -0.00003 0.00004 -0.00001 0.00007 0.00006 0.00011 0.00006 0.00001 0.00001 0.00005 0.00000 0.00003 0.00000 0.00003 0.00003 0.00005 0.00009 0.00005 0.00004 0.00005 0.00004 0.00002 0.00004 0.00005 0.00003 0.00003 0.00000 0.00016 0.00001 -0.00012 -0.00001 -0.00005 -0.00011 -0.00005 -0.00006 0.00012 0.00005 0.00001 -0.00002 0.00010 -0.00008 -0.00015 0.00022 -0.00008 -0.00015 -0.00009 0.00004 0.00007 0.00009 0.00004 0.00005 -0.00006 0.00001 0.00005 -0.00003 -0.00002 -0.00006 0.00004 0.00002 0.00006 -0.00019 0.00012 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00002 -0.00007 0.00005 -0.00002 -0.00001 0.00003 0.00002 0.00002 -0.00004 0.00000 -0.00003 0.00003 0.00018 0.00009 0.00028 0.00019 0.00010 0.00029 0.00018 0.00009 0.00028 -0.00039 -0.00027 -0.00028 -0.00015 -0.00040 -0.00028 0.00006 0.00017 0.00003 0.00013 0.00012 0.00023 -0.00074 -0.00080 -0.00078 -0.00061 -0.00068 -0.00065 -0.00084 -0.00090 -0.00088 0.00000 -0.00007 -0.00012 -0.00019 0.00003 0.00000 0.00015 0.00012 0.00001 -0.00001 -0.00008 -0.00010 0.00001 -0.00002 0.00012 0.00009 0.00004 -0.00002 0.00010 0.00004 -0.00008 -0.00006 -0.00005 -0.00003 -0.00001 0.00000 0.00001 0.00003 -0.00004 -0.00011 0.00000 -0.00008 -0.00005 0.00003 0.00001 0.00009 0.00007 -0.00001 0.00005 -0.00003 0.00007 0.00006 0.00006 0.00004 -0.00006 -0.00005 0.00001 0.00003 -0.00047 0.00065 0.00017 -0.00012 0.00038 -0.00017 0.00022 -0.00007 0.00011 0.00005 0.00001 -0.00006 0.00022 -0.00003 0.00001 -0.00008 -0.00009 -0.00001 -0.00010 0.00003 0.00004 -0.00015 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00011 -0.00002 0.00001 -0.00003 -0.00001 0.00034 0.00022 -0.00040 -0.00014 -0.00004 -0.00007 -0.00002 0.00001 0.00064 0.00037 -0.00050 -0.00043 0.00028 -0.00015 -0.00013 0.00014 -0.00008 -0.00006 0.00001 -0.00003 0.00003 0.00000 -0.00004 0.00005 0.00004 0.00004 -0.00008 0.00009 -0.00012 0.00003 0.00007 -0.00007 0.00000 0.00004 -0.00012 0.00008 0.00009 -0.00004 -0.00004 0.00005 -0.00001 -0.00004 0.00000 -0.00006 0.00007 -0.00006 0.00007 -0.00002 0.00007 0.00006 -0.00013 0.00007 -0.00002 -0.00005 0.00086 0.00104 0.00030 0.00050 0.00068 -0.00006 0.00072 0.00091 0.00017 0.00169 0.00191 0.00221 0.00243 0.00203 0.00225 0.00135 0.00133 0.00077 0.00075 0.00093 0.00091 0.00117 0.00115 0.00120 0.00112 0.00110 0.00115 0.00139 0.00137 0.00142 0.00020 0.00018 -0.00002 -0.00004 -0.00031 -0.00026 -0.00010 -0.00005 -0.00006 -0.00004 -0.00005 -0.00002 0.00000 0.00001 -0.00003 -0.00001 0.00008 0.00008 0.00009 0.00009 0.00017 0.00001 0.00012 -0.00004 0.00013 -0.00004 0.00010 -0.00006 -0.00001 0.00014 -0.00002 0.00013 0.00002 -0.00001 0.00002 0.00000 -0.00014 -0.00011 0.00002 0.00004 -0.00014 -0.00011 0.00003 0.00006 0.00009 0.00006 -0.00006 -0.00009 -0.00044 0.00072 0.00017 -0.00006 0.00053 -0.00011 0.00019 -0.00003 0.00010 0.00012 0.00007 0.00005 0.00028 -0.00002 0.00002 -0.00003 -0.00009 0.00002 -0.00010 0.00006 0.00008 -0.00010 0.00007 0.00006 0.00003 0.00007 0.00003 -0.00009 0.00002 0.00007 0.00000 0.00002 0.00034 0.00038 -0.00039 -0.00026 -0.00004 -0.00013 -0.00013 -0.00004 0.00058 0.00049 -0.00045 -0.00041 0.00026 -0.00005 -0.00021 -0.00001 0.00014 -0.00014 -0.00014 -0.00012 0.00007 0.00006 0.00005 0.00009 0.00009 -0.00002 -0.00007 0.00014 -0.00015 0.00001 0.00001 -0.00003 0.00002 0.00011 -0.00031 0.00020 0.00010 -0.00004 -0.00006 0.00006 0.00000 -0.00006 0.00001 -0.00013 0.00012 -0.00008 0.00006 0.00002 0.00009 0.00008 -0.00017 0.00007 -0.00005 -0.00002 0.00104 0.00113 0.00058 0.00069 0.00078 0.00024 0.00091 0.00099 0.00045 0.00130 0.00164 0.00193 0.00227 0.00162 0.00197 0.00141 0.00150 0.00080 0.00089 0.00105 0.00114 0.00044 0.00035 0.00042 0.00051 0.00042 0.00050 0.00055 0.00046 0.00054 0.00019 0.00011 -0.00015 -0.00023 -0.00028 -0.00026 0.00005 0.00007 -0.00005 -0.00005 -0.00012 -0.00013 0.00001 -0.00001 0.00009 0.00007 0.00012 0.00005 0.00019 0.00013 0.00009 -0.00005 0.00006 -0.00007 0.00011 -0.00003 0.00012 -0.00003 -0.00005 0.00003 -0.00002 0.00005 -0.00003 0.00002 0.00003 0.00009 -0.00007 -0.00012 0.00007 0.00001 -0.00006 -0.00005 0.00009 0.00010 0.00003 0.00001 -0.00004 -0.00006 3.60465 3.59501 3.46957 3.44933 2.95146 2.90558 2.90412 2.09354 2.88383 2.67838 2.67855 2.68115 2.68770 2.08328 2.08794 2.08034 2.66745 2.06610 2.66845 2.06913 2.66083 2.66591 2.06798 2.65972 2.06662 2.65849 2.06660 2.66800 2.06670 2.66912 2.06930 2.06895 2.01184 1.99305 1.77833 1.95325 1.85283 1.85172 1.83770 1.87083 1.86872 1.97249 1.88707 2.01580 2.13113 2.08276 2.06905 2.10137 2.15435 2.02663 1.92712 1.91146 1.92594 1.89704 1.90270 1.89909 2.11258 2.10020 2.07038 2.11673 2.09044 2.07600 2.10112 2.03164 2.15041 2.12653 2.07297 2.08364 2.07361 2.10759 2.10197 2.06930 2.10905 2.10483 2.07879 2.09330 2.11110 2.09843 2.08715 2.09760 2.07800 2.08022 2.12494 2.08556 2.08915 2.10847 -1.10212 0.91469 3.10052 2.88342 -1.38295 0.80288 0.89542 2.91223 -1.18513 -1.50260 1.66349 0.81374 -2.30336 2.82646 -0.29063 -2.36611 0.82102 1.59146 -1.50460 -0.42195 2.76518 3.05023 -1.14459 0.94556 1.07795 -3.11687 -1.02672 -1.15125 0.93711 3.02727 -3.13590 -0.00203 -0.01862 3.11525 3.13462 -0.01226 0.01665 -3.13023 0.03923 -3.09900 3.13851 0.00028 3.10165 -0.05056 0.00379 3.13477 0.00853 -3.13728 -3.12547 0.01190 -0.00459 3.14021 -3.14095 0.00386 -3.14069 0.00132 -0.00233 3.13968 -0.00580 3.13869 -3.13672 0.00778 3.13778 0.00406 0.00039 -3.13332 -3.13971 -0.00600 -0.00132 3.13239 0.00037 -3.14094 3.14154 0.00024 0.00358 -3.13830 -3.14093 0.00037 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000191 0.000035 0.007202 0.001763 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.844656e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 4 5 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 19 6 6 12 18 6 7 8 20 9 10 11 12 13 21 22 23 14 24 15 25 16 17 26 18 27 18 28 19 29 19 30 31 1.9077 1.902 1.8359 1.8253 1.5616 1.5376 1.5367 1.1079 1.526 1.4173 1.4174 1.4188 1.4221 1.1024 1.1049 1.1009 1.4116 1.0933 1.4121 1.0949 1.408 1.4108 1.0943 1.4074 1.0936 1.4068 1.0936 1.4119 1.0936 1.4124 1.095 1.0948 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-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 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 A49 A50 A51 A52 A53 A54 6 6 6 7 7 8 1 1 1 2 2 5 5 5 10 5 5 12 6 6 6 21 21 22 7 7 14 7 7 15 3 3 8 8 8 17 10 10 18 11 11 18 12 12 19 13 13 19 4 4 14 16 16 17 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 7 8 20 8 20 20 2 5 9 5 9 9 10 11 11 12 13 13 21 22 23 22 23 23 14 24 24 15 25 25 8 16 16 17 26 26 18 27 27 18 28 28 19 29 29 19 30 30 14 15 15 17 31 31 115.2503 114.172 101.913 111.9278 106.1618 106.1032 105.2997 107.1928 107.0363 112.9875 108.1471 115.5205 122.0897 119.3362 118.56 120.4001 123.4269 116.1255 110.4241 109.526 110.3444 108.6889 109.0138 108.8047 121.0373 120.3335 118.6278 121.2719 119.782 118.9454 120.3851 116.4064 123.2082 121.8351 118.79 119.3722 118.8037 120.7584 120.4375 118.5587 120.8397 120.6013 119.1051 119.9446 120.9503 120.2357 119.5815 120.1827 119.0553 119.1832 121.76 119.4897 119.7023 120.8079 -DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 7 7 7 8 8 8 20 20 20 6 6 8 8 20 20 6 6 7 7 20 20 1 1 1 2 2 2 5 5 5 5 5 11 11 5 5 10 10 5 5 13 13 5 5 12 12 7 7 24 24 7 7 25 25 3 3 8 8 8 8 26 26 10 10 27 27 11 11 28 28 12 12 29 29 13 13 30 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 1 2 9 1 2 9 1 2 9 10 11 10 11 10 11 12 13 12 13 12 13 21 22 23 21 22 23 21 22 23 14 24 14 24 15 25 15 25 3 16 3 16 17 26 17 26 18 27 18 27 18 28 18 28 19 29 19 29 19 30 19 30 4 15 4 15 4 14 4 14 17 31 17 31 16 31 16 -63.2067 52.3431 177.6131 165.1683 -79.282 45.988 51.2517 166.8014 -67.9286 -86.1669 95.2168 46.5132 -132.1032 161.8516 -16.7647 -135.6486 46.9552 91.1382 -86.258 -24.236 158.3677 174.7402 -65.6003 54.1526 61.7324 -178.6081 -58.8552 -65.9933 53.6661 173.419 -179.6851 -0.1227 -1.0584 178.5039 179.6164 -0.6875 0.9511 -179.3528 2.2507 -177.5566 179.8305 0.0231 177.7109 -2.8963 0.2122 179.605 0.482 -179.7562 -179.0876 0.6742 -0.2679 179.9237 -179.9665 0.2251 -179.9546 0.0776 -0.1401 179.8921 -0.3298 179.8322 -179.7192 0.4429 179.7834 0.2315 0.0208 -179.5311 -179.8883 -0.337 -0.0795 179.4719 0.0246 -179.9598 179.9921 0.0077 0.2035 -179.8123 -179.9595 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 321.9724999999998 AuxInfo=1/0/N:9,17,19,13,16,10,11,14,15,7,18,8,12,5,6,4,3,1,2/E:(6,7)(8,9)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:31ClClClClCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s1s2s5;s5;s5;s6;s7;s7;s3s8;s8;s10;s11;s12;s13;s4s14s15;s16s17;s5;s9;s9;s9;s10;s11;s13;s14;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.910383 0.000000 5.258730 5.858017 0.000000 6.966955 7.004764 6.957431 0.000000 2.775261 2.844626 3.083254 6.002077 0.000000 1.809739 1.797370 4.445103 6.941031 1.595548 0.000000 3.335662 3.398579 3.526928 4.510738 1.491339 2.675763 0.000000 4.160152 3.498840 2.727056 6.758250 1.547825 2.608856 2.533725 0.000000 2.686092 2.682376 4.704210 8.410190 2.608218 1.536884 3.995303 2.969283 0.000000 4.400062 3.574717 4.363904 3.999974 2.500147 3.507437 1.394886 2.983325 4.819908 0.000000 3.473150 4.418621 3.815195 3.999971 2.499930 3.507444 1.394835 3.698315 4.819835 2.415872 0.000000 5.105604 4.853593 1.726119 7.150968 2.523700 3.768093 3.280331 1.367896 3.913281 3.783363 4.158357 0.000000 4.715254 3.146857 4.016726 7.350350 2.481957 2.935687 3.365270 1.370500 3.107260 3.373917 4.698038 2.416070 0.000000 5.341701 4.688676 5.268915 2.703280 3.781964 4.752761 2.416132 4.317089 6.145735 1.394900 2.789768 4.939201 4.710331 0.000000 4.608030 5.359811 4.824253 2.703253 3.781691 4.752600 2.415943 4.838800 6.145538 2.789564 1.394828 5.231980 5.733656 2.415936 0.000000 6.369558 5.742496 2.690024 8.109653 3.798561 4.884042 4.522281 2.369583 4.790362 4.748480 5.474105 1.394867 2.789884 5.844298 6.447771 0.000000 6.061098 4.395504 4.515676 8.285990 3.770910 4.274677 4.584233 2.371039 4.157899 4.429124 5.894517 2.789838 1.394830 5.652165 6.861113 2.416205 0.000000 5.428654 5.473404 5.465967 1.720882 4.281196 5.266054 2.789857 5.088664 6.711056 2.415924 2.416054 5.561123 5.738760 1.394823 1.394917 6.608279 6.758434 0.000000 6.775348 5.554894 3.992745 8.632882 4.284140 5.088250 5.057450 2.736744 4.892238 5.019873 6.220296 2.415976 2.415966 6.158806 7.171050 1.394968 1.394942 7.144511 0.000000 2.734244 3.703664 2.543615 6.380114 1.099822 2.088977 2.072614 2.100864 2.754287 3.333465 2.517655 2.561849 3.278708 4.468895 3.898282 3.927726 4.428740 4.691853 4.685286 0.000000 3.695281 2.877464 4.856577 8.816931 2.993885 2.222213 4.396153 2.800222 1.092637 4.988855 5.424719 3.732205 2.538824 6.368125 6.714938 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-0.00110 -0.02653 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74384 1.22401 0.97456 1.01063 1.08627 0.91788 1.79667 1.79430 1.79715 0.22771 0.22800 0.22773 0.84730 0.81613 0.85280 0.80445 0.77249 0.80698 0.74383 1.22402 0.97452 1.01047 1.08500 0.92057 1.80295 1.80199 1.78352 0.22710 0.22714 0.22890 0.92833 0.91598 0.67863 0.93978 0.92896 0.51816 0.74382 1.22404 0.97463 1.00913 1.09042 0.92143 1.79949 1.80261 1.78673 0.22717 0.22707 0.22811 0.88624 0.92444 0.72535 0.86753 0.93679 0.61116 0.74381 1.22405 0.97429 1.00997 1.08719 0.92234 1.78627 1.80000 1.80280 0.22808 0.22761 0.22702 0.72020 0.88785 0.92760 0.58942 0.90600 0.93942 1.17426 0.81384 0.71267 0.68198 0.88771 0.82138 0.93503 0.03922 -0.00444 0.23020 1.17468 0.81368 0.71805 0.88565 0.87479 0.85162 0.73041 0.16969 0.18122 0.11479 1.17431 0.81383 0.75450 0.35186 0.89208 0.82181 0.90825 -0.16217 0.09669 -0.24546 1.17428 0.81378 0.75105 0.32556 0.85449 0.86489 0.91279 0.01052 -0.11402 -0.24170 1.17421 0.81427 0.72477 0.66255 0.84026 0.94371 0.93929 0.08283 0.21579 0.21281 1.17434 0.81392 0.75476 0.53741 0.92636 0.79702 0.91197 0.10349 0.18350 0.17264 1.17436 0.81396 0.75529 0.54379 0.91188 0.80052 0.91962 0.07733 0.22660 0.21912 1.17427 0.81380 0.73741 0.73162 0.88394 0.93167 0.81505 0.17359 0.17475 0.02663 1.17428 0.81392 0.75272 0.50573 0.85894 0.88859 0.91949 0.12898 0.21594 0.14119 1.17434 0.81403 0.75185 0.50909 0.90685 0.81691 0.91254 -0.02534 0.21565 0.13291 1.17434 0.81404 0.75207 0.50578 0.93257 0.80607 0.89802 0.11144 0.15622 0.04586 1.17435 0.81400 0.75345 0.51077 0.84410 0.87471 0.91276 0.09850 0.16027 0.09050 1.17437 0.81406 0.75397 0.53308 0.85325 0.85882 0.91474 0.14776 0.07144 0.17121 1.17436 0.81397 0.75289 0.62344 0.81434 0.84464 0.94345 -0.03380 0.19008 0.06197 1.17438 0.81411 0.75563 0.52355 0.86022 0.87465 0.89156 0.18345 0.14364 0.01553 0.51236 0.24553 0.51147 0.21787 0.51028 0.25231 0.50826 0.23135 0.52075 0.21710 0.51874 0.22895 0.52061 0.17725 0.51643 0.23185 0.51622 0.23060 0.51610 0.22860 0.52091 0.23902 0.51912 0.24139 3.6954 0.8758 -0.1224 3.7997 -136.7361 -142.1729 -132.4755 2.8316 -5.5918 -4.2894 0.3921 -5.0447 4.6527 2.8316 -5.5918 -4.2894 129.1883 94.2184 -32.3697 55.6840 26.6764 -3.0249 17.8935 27.3832 -2.5366 2.2051 -5320.1085 -2818.7880 -1326.5385 268.2352 -196.5605 165.2885 -64.3309 -116.5788 -82.3393 -1257.8883 -1032.1674 -699.3228 -47.2568 -11.6131 48.3585 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 0 0 0 0 321.9724999999998 AuxInfo=1/0/N:9,17,19,13,16,10,11,14,15,7,18,8,12,5,6,4,3,1,2/E:(6,7)(8,9)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:31ClClClClCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s1s2s5;s5;s5;s6;s7;s7;s3s8;s8;s10;s11;s12;s13;s4s14s15;s16s17;s5;s9;s9;s9;s10;s11;s13;s14;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.028532 0.000000 5.228989 5.979849 0.000000 6.924305 6.879972 7.430515 0.000000 2.799836 2.894131 3.136210 6.183119 0.000000 1.907732 1.902014 4.432370 7.002489 1.561566 0.000000 3.272091 3.284482 3.754863 4.645874 1.537621 2.617491 0.000000 4.220806 3.567121 2.831718 6.915781 1.536693 2.600984 2.547638 0.000000 2.770192 2.784661 4.722960 8.501998 2.611607 1.526003 3.990327 3.048220 0.000000 4.337076 3.377249 4.718197 4.107109 2.586187 3.457120 1.417274 3.053321 4.814638 0.000000 3.403740 4.351572 3.992541 4.106524 2.551238 3.498328 1.417392 3.714019 4.854946 2.436890 0.000000 5.188952 4.972743 1.835931 7.445953 2.565328 3.794205 3.406434 1.418779 4.012048 3.989964 4.261006 0.000000 4.996363 3.400070 4.126180 7.437515 2.606064 3.144649 3.405775 1.422121 3.403074 3.384011 4.757403 2.410868 0.000000 5.255790 4.467471 5.683296 2.794291 3.883843 4.717143 2.462581 4.401769 6.147185 1.411600 2.823028 5.172325 4.711935 0.000000 4.512615 5.252115 5.091988 2.795542 3.862783 4.750344 2.465999 4.888774 6.181242 2.828329 1.412140 5.386747 5.787743 2.458500 0.000000 6.524876 5.954680 2.766300 8.365172 3.882123 4.992487 4.644182 2.486681 5.007156 4.954253 5.554086 1.408008 2.817868 6.063203 6.566980 0.000000 6.367113 4.699023 4.626729 8.358562 3.902598 4.506094 4.639780 2.475751 4.519471 4.471361 5.945733 2.792043 1.410794 5.669534 6.902859 2.439596 0.000000 5.306639 5.276029 5.822555 1.825339 4.357812 5.226280 2.820537 5.142208 6.707675 2.426507 2.423333 5.750707 5.744842 1.407434 1.406775 6.768522 6.763167 0.000000 7.031327 5.839599 4.093689 8.789459 4.407718 5.281553 5.154644 2.872190 5.219409 5.156407 6.287045 2.431018 2.447858 6.282745 7.247844 1.411889 1.412403 7.225245 0.000000 2.750558 3.788565 2.521834 6.558880 1.107870 2.092870 2.130724 2.129134 2.817967 3.428804 2.568064 2.611223 3.434169 4.578886 3.971835 4.010126 4.589061 4.769341 4.823462 0.000000 3.774462 2.971699 4.820119 8.860980 2.922843 2.172141 4.327102 2.795190 1.102436 4.925680 5.398447 3.742023 2.759314 6.316787 6.697073 4.482950 3.680856 7.062716 4.455252 3.321382 0.000000 2.977466 3.781911 4.195399 8.839739 2.815371 2.162527 4.274208 3.228240 1.104882 5.308849 4.932946 3.838527 3.897901 6.624017 6.325975 4.861186 4.900554 7.033180 5.320350 2.586774 1.793526 0.000000 2.876917 2.942456 5.772102 9.103000 3.550430 2.169962 4.783705 4.107932 1.100882 5.553918 5.567075 5.111747 4.311937 6.822284 6.835421 6.075166 5.403848 7.358798 6.200107 3.750402 1.793910 1.793562 0.000000 4.765477 3.097429 5.017597 4.954526 2.809333 3.507715 2.183839 2.835531 4.677351 1.093321 3.434525 3.896403 2.696893 2.160287 3.921433 4.653292 3.689521 3.411657 4.565495 3.821913 4.559410 5.303245 5.409569 0.000000 3.114927 4.785902 3.730820 4.961050 2.742494 3.565304 2.179335 3.997718 4.736924 3.432440 1.094907 4.378239 5.212567 3.917904 2.165542 5.736948 6.401483 3.412987 6.627573 2.313678 5.418987 4.596923 5.417877 4.346441 0.000000 4.744196 2.569850 5.001482 7.354683 2.814864 2.896073 3.479140 2.172287 3.263299 3.276196 4.884416 3.407400 1.094286 4.576254 5.848257 3.912089 2.168461 5.697417 3.434336 3.806442 2.654408 4.028865 3.973052 2.454797 5.418882 0.000000 6.178574 4.971678 6.552328 2.921774 4.767778 5.520876 3.455285 5.086221 6.904150 2.183466 3.916588 5.865350 5.136641 1.093591 3.446101 6.586120 5.937595 2.176300 6.617631 5.554387 6.960585 7.470807 7.546843 2.494817 5.011441 4.916566 0.000000 5.032779 6.179405 5.625325 2.927139 4.735595 5.569287 3.458380 5.817587 6.955697 3.921886 2.184810 6.194935 6.806427 3.447321 1.093585 7.388635 7.914200 2.177441 8.175714 4.653627 7.560875 6.997107 7.565975 5.014922 2.502738 6.898574 4.345693 0.000000 7.312205 6.994284 2.856682 8.928078 4.736608 5.908353 5.437230 3.466286 5.872233 5.813049 6.172335 2.171592 3.911317 6.823077 7.134283 1.093640 3.438638 7.406830 2.185799 4.675704 5.400879 5.573034 6.941328 5.608001 6.258704 5.005579 7.358214 7.860410 0.000000 7.070994 5.017335 5.721741 8.925689 4.775895 5.174693 5.440215 3.459164 5.127282 5.076188 6.801633 3.887011 2.171337 6.198829 7.688562 3.434787 1.095029 7.407236 2.179249 5.553120 4.189883 5.642200 5.877705 4.145156 7.327941 2.488105 6.305369 8.734845 4.350508 0.000000 8.114373 6.828400 4.939330 9.633757 5.502348 6.348595 6.210157 3.967007 6.200133 6.125555 7.325658 3.423922 3.444359 7.175310 8.232438 2.173461 2.185747 8.146373 1.094830 5.893771 5.366493 6.282331 7.143348 5.485077 7.674426 4.343079 7.415190 9.150912 2.516857 2.523676 0.000000 0.3026940 0.1872173 0.1560981 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= 237 237 238 238 238 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 11935 NPrTT= 57722 LenC2= 10302 LenP2D= 31792. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.87D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 234 236 236 236 237 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -2417.50919179245 -2417.59854378672 -0.089351994271 -2417.82919501135 -0.230651224625 -2417.82279623494 0.006398776402 -2417.86437342755 -0.041577192602 -2417.87216019291 -0.007786765364 -2417.87235181625 -0.000191623338 -2417.87239264767 -0.000040831424 -2417.87239393202 -0.000001284345 -2417.87245685064 -0.000062918625 -2417.87245743094 -0.000000580304 -2417.87245705729 0.000000373653 -2417.87245766461 -0.000000607313 -2417.87245767127 -0.000000006667 -2417.87245767198 -0.000000000708 -2417.87245767205 -0.000000000075 -2417.87245767196 0.000000000091 -2417.87245767 17 2.411063115930e+03 -9.611089869260e+03 2.834046572547e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255371. IVT= 203112 IEndB= 203112 NGot= 939524096 MDV= 477803214 LenX= 477803214 LenY= 477742257 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.45388335e+00 3.44568167e-01 -4.81421012e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 17 17 17 17 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.022146703 -0.017283084 0.017648713 -0.012849076 -0.010090444 -0.037732179 -0.018958552 0.004308128 0.038128929 -0.042398763 0.016657988 -0.008068109 0.028151431 -0.010730094 0.018245479 0.024218835 0.030035920 0.014728707 0.010249962 -0.010574154 -0.008047180 -0.055514961 -0.058023446 0.004680726 0.004721961 -0.004957073 0.005186046 -0.005226074 0.003495444 -0.009093610 -0.005177557 -0.000143810 0.005722825 0.029011837 0.019834643 -0.017620572 0.029884014 0.026760587 -0.028485300 -0.000437874 0.005433405 -0.011761968 -0.007755820 -0.002644125 0.010855023 0.008033165 0.014165987 0.007194529 0.008164774 0.002274930 -0.011060128 0.027499932 -0.010898159 0.005428809 0.008462391 0.006148045 -0.002960581 -0.000363715 -0.003645399 0.006985713 -0.000763890 0.006845215 -0.004533245 -0.001121768 0.002513235 0.005672795 -0.004230003 -0.004490602 -0.000851276 0.006318609 0.000161922 -0.001605215 0.002598144 -0.002819967 0.003924970 -0.009349235 -0.013329709 0.000273048 -0.003278214 0.002861871 -0.004013809 -0.005340136 0.000605983 0.002438974 0.000094106 0.003424397 0.004779696 0.003114852 -0.000461793 -0.005685362 0.004388329 0.004564161 -0.000376449 0.058023446 0.015829651 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2417.90764687671 -2417.90772699852 -0.000080121817 -2417.90772707540 -0.000000076873 -2417.90801488749 -0.000287812097 -2417.90801474764 0.000000139851 -2417.90801489587 -0.000000148225 -2417.90801558158 -0.000000685708 -2417.90801561550 -0.000000033922 -2417.90801561626 -0.000000000759 -2417.90801561633 -0.000000000072 -2417.90801561637 -0.000000000043 -2417.90801562 11 2.409648651770e+03 -9.531817557827e+03 2.795273128368e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255371. IVT= 203112 IEndB= 203112 NGot= 939524096 MDV= 477803214 LenX= 477803214 LenY= 477742257 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.718167 -100.707425 -100.702820 -100.701520 -10.042305 -9.983747 -9.969003 -9.954402 -9.951903 -9.935034 -9.932642 -9.932488 -9.929399 -9.928960 -9.921721 -9.921581 -9.920187 -9.920137 -9.919898 -9.197158 -9.186437 -9.181747 -9.180547 -7.022698 -7.012094 -7.009286 -7.009000 -7.007623 -7.006259 -6.998870 -6.998183 -6.993945 -6.993572 -6.992630 -6.992248 -0.838812 -0.820738 -0.809944 -0.774822 -0.767866 -0.744392 -0.734687 -0.693415 -0.690404 -0.686738 -0.679880 -0.636917 -0.576266 -0.569739 -0.555144 -0.546576 -0.520436 -0.482541 -0.469293 -0.454440 -0.440316 -0.425953 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0.636978 0.661605 0.669307 0.678173 0.688238 0.701646 0.712823 0.720287 0.727815 0.743858 0.745830 0.757114 0.766607 0.788305 0.797342 0.808324 0.818067 0.856337 0.879646 0.894712 0.896452 0.910369 0.931623 0.939085 0.961294 0.977474 0.993337 1.002582 1.022372 1.038814 1.058812 1.080802 1.093256 1.110954 1.134527 1.140929 1.150005 1.192772 1.198805 1.218991 1.260061 1.275465 1.334501 1.396479 1.424168 1.482628 1.500572 5.874248 5.876365 5.880783 5.901007 5.907668 5.909521 5.911587 5.922650 5.926383 5.938164 5.949307 5.952802 8.702548 8.785378 8.807438 8.855073 22.262119 22.358967 22.457313 22.520100 22.542372 22.556172 22.564245 22.604720 22.639057 22.643130 22.674617 22.683503 22.697206 22.758042 22.780319 217.588133 217.670792 217.709163 217.762983 137.016837 137.016862 137.016899 137.016896 15.962081 15.955381 15.956559 15.956059 15.954801 15.954432 15.955132 15.955864 15.954065 15.955369 15.954405 15.954687 15.954482 15.955289 15.954195 21.398206 21.397974 21.398061 21.398070 20.479498 20.479363 20.497387 20.497327 20.479182 20.479107 20.496461 20.497469 20.497000 20.497425 20.497466 20.497544 1.779167 2.043968 1.913351 2.318936 2.193679 3.128099 1.963570 1.725201 1.771076 1.903762 2.024401 1.771741 1.527884 1.475687 1.660487 1.708737 1.586686 1.191946 1.317548 1.373983 1.453327 1.604096 1.443376 1.430726 1.303053 1.348539 1.561905 1.205437 1.519068 1.283111 1.348396 1.340779 1.445553 1.441066 1.559506 1.604242 1.616213 1.525641 1.755346 1.955962 2.233775 2.191794 2.307674 2.265653 2.369030 2.533425 1.345726 1.351458 1.538477 1.674230 2.043081 1.759870 1.924407 1.614436 1.594595 2.188670 2.641176 2.653557 1.705956 1.657529 1.233049 1.411584 1.359868 1.302756 1.216745 1.244709 1.352186 1.349021 1.342802 1.417611 1.220333 1.392177 1.402997 1.394792 1.324841 1.179503 1.400118 1.211344 1.043106 1.307356 1.404119 1.325706 1.357004 1.548685 1.651936 1.407439 1.421105 1.453067 1.647931 1.681813 1.431115 1.573373 1.537948 1.912248 1.530531 1.680007 1.865322 2.201725 1.709167 1.717362 2.035605 1.847885 1.800056 2.296251 1.901041 1.775763 1.928638 1.760170 2.070956 1.849873 2.258692 2.101663 2.213284 1.824588 1.997129 2.265060 2.263274 2.509553 2.467856 2.374515 2.052712 2.095146 2.159651 2.431995 3.365772 2.750567 2.499449 2.561355 2.462141 2.958811 2.531290 2.881416 2.789949 3.059522 2.918867 2.745975 2.443923 2.582424 2.707608 2.767201 2.592997 3.125524 3.021421 2.926332 3.092022 2.853388 3.023355 2.745992 2.875902 2.902952 2.939440 3.191229 2.967849 3.089357 3.055546 3.073125 3.087813 3.379130 3.118243 3.242296 3.414360 2.809810 2.946196 3.020240 2.858769 3.087446 2.714071 2.772221 3.024713 3.190420 3.076660 2.944611 3.069397 3.007729 3.028020 3.057425 16.518147 16.519746 16.525655 16.576051 16.517419 16.547032 16.578510 16.521355 16.590129 16.518899 16.520378 16.515611 34.801745 34.813280 34.859850 34.886792 57.409320 57.404563 57.408953 57.407110 57.404899 57.404663 57.407979 57.386499 57.400918 57.395428 57.401966 57.387370 57.397003 57.383955 57.385933 561.789278 561.880999 561.918971 561.994322 2.409648651770D+03 PT3247.800S Wed Jul 5 01:36:18 2017 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 28 29 30 31 Cl Cl Cl Cl C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.071089 0.060147 0.013868 -0.003927 -0.291857 -0.514581 0.594289 0.648353 -0.610490 -0.375412 -0.442467 -0.462727 -0.399771 -0.208819 -0.196413 -0.233421 -0.292714 -0.185328 -0.236722 0.242101 0.270654 0.237414 0.260394 0.262143 0.252317 0.302139 0.251719 0.253173 0.255300 0.240065 0.239485 0.00000 -9.98375 -9.96900 -9.95440 -9.95190 -9.93503 -9.93264 -9.93249 -9.92940 -9.92896 -9.92172 -9.92158 -9.92019 -9.92014 -9.91990 -9.19716 -9.18644 -9.18175 -9.18055 -7.02270 -7.01209 -7.00929 -7.00900 -7.00762 -7.00626 -6.99887 -6.99818 -6.99394 -6.99357 -6.99263 -6.99225 -0.83881 -0.82074 -0.80994 -0.77482 -0.76787 -0.74439 -0.73469 -0.69342 -0.69040 -0.68674 -0.67988 -0.63692 -0.57627 -0.56974 -0.55514 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0.70165 0.71282 0.72029 0.72781 0.74386 0.74583 0.75711 0.76661 0.78830 0.79734 0.80832 0.81807 0.85634 0.87965 0.89471 0.89645 0.91037 0.93162 0.93909 0.96129 0.97747 0.99334 1.00258 1.02237 1.03881 1.05881 1.08080 1.09326 1.11095 1.13453 1.14093 1.15000 1.19277 1.19881 1.21899 1.26006 1.27547 1.33450 1.39648 1.42417 1.48263 1.50057 5.87425 5.87636 5.88078 5.90101 5.90767 5.90952 5.91159 5.92265 5.92638 5.93816 5.94931 5.95280 8.70255 8.78538 8.80744 8.85507 22.26212 22.35897 22.45731 22.52010 22.54237 22.55617 22.56424 22.60472 22.63906 22.64313 22.67462 22.68350 22.69721 22.75804 22.78032 217.58813 217.67079 217.70916 217.76298 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 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118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74385 1.22400 0.97469 1.01101 1.08763 0.92071 1.79511 1.79563 1.79630 0.22816 0.22819 0.22818 0.82333 0.82930 0.83748 0.80724 0.82886 0.82309 0.74385 1.22400 0.97475 1.01077 1.08748 0.92304 1.80207 1.80176 1.78326 0.22742 0.22745 0.22940 0.91386 0.90952 0.66912 0.94567 0.95129 0.57069 0.74384 1.22401 0.97484 1.00977 1.08878 0.93310 1.80034 1.80264 1.78445 0.22759 0.22747 0.22882 0.89133 0.92000 0.68928 0.91954 0.96437 0.62766 0.74383 1.22402 0.97456 1.01043 1.08753 0.92787 1.78509 1.80007 1.80240 0.22872 0.22800 0.22738 0.69813 0.88399 0.91839 0.62910 0.93334 0.95628 1.17428 0.81389 0.71381 0.68892 0.87521 0.82561 0.93973 0.06419 -0.01479 0.25479 1.17489 0.81362 0.72874 0.86802 0.84210 0.84824 0.67871 0.14081 0.14383 0.14758 1.17439 0.81390 0.75199 0.39093 0.86961 0.80768 0.90380 -0.14094 0.13401 -0.26594 1.17438 0.81388 0.74973 0.40256 0.83780 0.84925 0.89677 0.03709 -0.08870 -0.28286 1.17422 0.81428 0.72601 0.67516 0.83985 0.94220 0.93806 0.08039 0.20498 0.19830 1.17439 0.81396 0.75491 0.55373 0.91922 0.78083 0.91163 0.09555 0.19592 0.14967 1.17441 0.81400 0.75594 0.55721 0.90019 0.78400 0.92304 0.06815 0.22659 0.21244 1.17451 0.81378 0.74135 0.76714 0.86472 0.90977 0.75174 0.17788 0.15467 0.01871 1.17437 0.81399 0.75182 0.55316 0.83836 0.87824 0.90216 0.14964 0.20150 0.13480 1.17437 0.81407 0.75230 0.52543 0.89600 0.80454 0.91982 -0.01490 0.22093 0.13024 1.17437 0.81408 0.75272 0.52274 0.92425 0.79474 0.90096 0.11003 0.18029 0.03590 1.17438 0.81405 0.75432 0.52577 0.83014 0.86532 0.92071 0.12167 0.14719 0.07527 1.17440 0.81412 0.75402 0.53625 0.83428 0.85084 0.92454 0.14638 0.07426 0.14974 1.17452 0.81398 0.75156 0.65576 0.76959 0.82234 0.93633 -0.02111 0.20021 0.00599 1.17442 0.81415 0.75606 0.54434 0.84319 0.86735 0.89253 0.19117 0.14973 -0.00072 0.50497 0.22689 0.50628 0.23788 0.50512 0.25761 0.50547 0.23245 0.51663 0.23177 0.51499 0.23913 0.51194 0.21352 0.51175 0.23486 0.51155 0.23314 0.51111 0.22942 0.51495 0.24794 0.51432 0.24620 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 28 29 30 31 Cl Cl Cl Cl C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.017232 0.004593 -0.057814 -0.059148 -0.335631 -0.386538 0.560568 0.610104 -0.593453 -0.349801 -0.415967 -0.374268 -0.398029 -0.222811 -0.210091 -0.228831 -0.258829 -0.109167 -0.232221 0.268134 0.255848 0.237267 0.262082 0.251602 0.245876 0.274535 0.253395 0.255311 0.259463 0.237109 0.239481 0.00000 1.80811719e+00 3.83502906e-01 -1.35410929e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5958 0.9748 -0.3442 4.7106 -138.8686 -142.4119 -133.0980 3.5262 -6.7442 -4.6087 -0.7425 -4.2857 5.0282 3.5262 -6.7442 -4.6087 148.7009 99.4884 -43.8658 67.0519 31.8099 -2.4192 17.2516 30.2053 -5.6547 -1.8657 -5591.9720 -2821.7201 -1485.2454 209.1993 -297.4958 74.6260 -23.5580 -203.8926 -53.8190 -1276.1136 -1086.2762 -731.6002 -34.6457 -41.8731 21.0230 0 -2417.9080156 9.447E-9 5.162E-5 -0.5520206,-3.186315,3.7383356,2.6216094,-5.0141468,-3.4264828 C01 [X(C15H12Cl4)] 1.8081172 0.3835029 -0.1354109 @ 0.000037828 0.000048916 -0.000060037 -0.000000370 -0.000094150 -0.000133789 -0.000019237 0.000002656 0.000020964 0.000018189 -0.000014595 -0.000007598 -0.000019578 0.000076952 0.000076118 -0.000090322 -0.000161720 0.000200885 0.000106220 -0.000019003 0.000019083 -0.000085330 0.000006069 0.000054415 0.000066444 -0.000003494 -0.000039352 -0.000082951 0.000028624 -0.000032902 -0.000080103 0.000051737 -0.000026407 -0.000006357 0.000019138 0.000018024 0.000132293 0.000105217 -0.000102914 0.000072674 -0.000033704 0.000014738 0.000076804 -0.000026322 0.000016328 0.000051373 0.000023919 -0.000058459 -0.000022451 -0.000042194 -0.000010956 -0.000086063 0.000022600 -0.000034725 -0.000031150 0.000002412 0.000051346 0.000006290 -0.000016094 -0.000019214 -0.000010173 -0.000005660 0.000019377 -0.000009145 0.000010339 0.000010201 0.000004290 0.000020479 0.000005449 0.000005352 0.000002718 -0.000002704 0.000007498 -0.000004737 0.000003518 -0.000015813 -0.000000205 0.000010344 0.000000690 -0.000006578 -0.000009276 -0.000008027 -0.000003509 -0.000011933 -0.000017964 0.000000845 0.000011852 0.000000206 0.000005308 0.000011653 -0.000001116 0.000004040 0.000005969 321.9724999999998 AuxInfo=1/0/N:9,17,19,13,16,10,11,14,15,7,18,8,12,5,6,4,3,1,2/E:(6,7)(8,9)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:31ClClClClCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s1s2s5;s5;s5;s6;s7;s7;s3s8;s8;s10;s11;s12;s13;s4s14s15;s16s17;s5;s9;s9;s9;s10;s11;s13;s14;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000129873 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H12Cl4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 321.9724999999998 0 1 AuxInfo=1/0/N:9,17,19,13,16,10,11,14,15,7,18,8,12,5,6,4,3,1,2/E:(6,7)(8,9)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:31ClClClClCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s1s2s5;s5;s5;s6;s7;s7;s3s8;s8;s10;s11;s12;s13;s4s14s15;s16s17;s5;s9;s9;s9;s10;s11;s13;s14;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3529.inp" -scrdir="/scratch/" chk=000129873-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 000129873 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 35 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 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 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000281 0.000067 0.043899 0.012469 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.029961e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1908.9877816387 246 552 246 85 85 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 31 31 31 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 0 0 0 0 321.9724999999998 AuxInfo=1/0/N:9,17,19,13,16,10,11,14,15,7,18,8,12,5,6,4,3,1,2/E:(6,7)(8,9)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:31ClClClClCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s1s2s5;s5;s5;s6;s7;s7;s3s8;s8;s10;s11;s12;s13;s4s14s15;s16s17;s5;s9;s9;s9;s10;s11;s13;s14;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.028531 0.000000 5.228989 5.979849 0.000000 6.924305 6.879972 7.430515 0.000000 2.799835 2.894130 3.136210 6.183120 0.000000 1.907732 1.902014 4.432370 7.002489 1.561566 0.000000 3.272090 3.284482 3.754863 4.645875 1.537621 2.617490 0.000000 4.220806 3.567120 2.831718 6.915781 1.536693 2.600984 2.547638 0.000000 2.770192 2.784661 4.722960 8.501998 2.611606 1.526003 3.990327 3.048219 0.000000 4.337076 3.377249 4.718197 4.107109 2.586187 3.457120 1.417275 3.053321 4.814638 0.000000 3.403740 4.351571 3.992541 4.106524 2.551238 3.498327 1.417392 3.714020 4.854946 2.436890 0.000000 5.188952 4.972742 1.835931 7.445953 2.565328 3.794205 3.406434 1.418779 4.012047 3.989965 4.261006 0.000000 4.996363 3.400070 4.126180 7.437516 2.606064 3.144648 3.405775 1.422121 3.403074 3.384011 4.757403 2.410868 0.000000 5.255790 4.467471 5.683296 2.794291 3.883843 4.717143 2.462582 4.401769 6.147185 1.411599 2.823028 5.172326 4.711936 0.000000 4.512615 5.252115 5.091988 2.795543 3.862782 4.750343 2.465999 4.888774 6.181242 2.828329 1.412139 5.386747 5.787743 2.458500 0.000000 6.524876 5.954680 2.766300 8.365172 3.882123 4.992487 4.644181 2.486681 5.007156 4.954253 5.554085 1.408008 2.817868 6.063203 6.566980 0.000000 6.367113 4.699023 4.626729 8.358562 3.902598 4.506094 4.639780 2.475751 4.519471 4.471361 5.945733 2.792042 1.410795 5.669534 6.902859 2.439595 0.000000 5.306638 5.276028 5.822555 1.825340 4.357811 5.226280 2.820537 5.142208 6.707674 2.426507 2.423332 5.750707 5.744842 1.407434 1.406775 6.768521 6.763167 0.000000 7.031327 5.839599 4.093689 8.789459 4.407719 5.281553 5.154645 2.872190 5.219409 5.156407 6.287046 2.431018 2.447859 6.282745 7.247844 1.411889 1.412402 7.225245 0.000000 2.750558 3.788564 2.521834 6.558880 1.107871 2.092870 2.130724 2.129135 2.817967 3.428805 2.568064 2.611224 3.434169 4.578886 3.971835 4.010126 4.589062 4.769341 4.823463 0.000000 3.774462 2.971699 4.820119 8.860981 2.922844 2.172141 4.327101 2.795190 1.102436 4.925681 5.398447 3.742023 2.759313 6.316787 6.697073 4.482950 3.680857 7.062716 4.455252 3.321382 0.000000 2.977467 3.781911 4.195399 8.839740 2.815371 2.162527 4.274208 3.228240 1.104882 5.308850 4.932947 3.838528 3.897901 6.624018 6.325976 4.861186 4.900555 7.033180 5.320351 2.586775 1.793526 0.000000 2.876917 2.942456 5.772102 9.103001 3.550430 2.169963 4.783705 4.107933 1.100882 5.553918 5.567075 5.111747 4.311937 6.822284 6.835421 6.075166 5.403848 7.358798 6.200107 3.750402 1.793910 1.793562 0.000000 4.765477 3.097429 5.017597 4.954527 2.809334 3.507715 2.183840 2.835531 4.677351 1.093322 3.434525 3.896403 2.696893 2.160288 3.921434 4.653292 3.689521 3.411657 4.565495 3.821914 4.559410 5.303245 5.409570 0.000000 3.114927 4.785902 3.730820 4.961050 2.742493 3.565304 2.179334 3.997718 4.736923 3.432439 1.094907 4.378238 5.212567 3.917904 2.165541 5.736947 6.401483 3.412986 6.627573 2.313677 5.418987 4.596923 5.417877 4.346441 0.000000 4.744196 2.569850 5.001482 7.354684 2.814864 2.896072 3.479140 2.172287 3.263299 3.276196 4.884416 3.407399 1.094286 4.576254 5.848257 3.912088 2.168461 5.697417 3.434335 3.806443 2.654407 4.028865 3.973051 2.454797 5.418881 0.000000 6.178574 4.971678 6.552328 2.921774 4.767778 5.520876 3.455286 5.086221 6.904150 2.183465 3.916588 5.865350 5.136642 1.093591 3.446100 6.586120 5.937595 2.176299 6.617631 5.554387 6.960586 7.470807 7.546843 2.494817 5.011440 4.916567 0.000000 5.032779 6.179404 5.625325 2.927139 4.735595 5.569286 3.458380 5.817587 6.955697 3.921885 2.184810 6.194935 6.806427 3.447322 1.093584 7.388635 7.914200 2.177441 8.175714 4.653626 7.560875 6.997107 7.565975 5.014922 2.502738 6.898574 4.345693 0.000000 7.312206 6.994284 2.856683 8.928079 4.736609 5.908353 5.437231 3.466286 5.872233 5.813050 6.172336 2.171593 3.911318 6.823078 7.134283 1.093640 3.438638 7.406830 2.185799 4.675705 5.400880 5.573035 6.941328 5.608001 6.258704 5.005579 7.358214 7.860410 0.000000 7.070993 5.017334 5.721740 8.925689 4.775895 5.174692 5.440215 3.459163 5.127281 5.076188 6.801633 3.887011 2.171337 6.198829 7.688562 3.434787 1.095029 7.407236 2.179248 5.553120 4.189882 5.642200 5.877705 4.145156 7.327940 2.488104 6.305369 8.734845 4.350508 0.000000 8.114373 6.828400 4.939330 9.633757 5.502348 6.348595 6.210157 3.967007 6.200133 6.125555 7.325658 3.423922 3.444360 7.175311 8.232438 2.173461 2.185746 8.146373 1.094830 5.893772 5.366493 6.282332 7.143348 5.485077 7.674426 4.343079 7.415190 9.150912 2.516856 2.523675 0.000000 C15H12Cl4 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 0 0 0 0 321.9724999999998 AuxInfo=1/0/N:9,17,19,13,16,10,11,14,15,7,18,8,12,5,6,4,3,1,2/E:(6,7)(8,9)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:31ClClClClCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s1s2s5;s5;s5;s6;s7;s7;s3s8;s8;s10;s11;s12;s13;s4s14s15;s16s17;s5;s9;s9;s9;s10;s11;s13;s14;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3026940 0.1872173 0.1560981 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= 11935 NPrTT= 57722 LenC2= 10302 LenP2D= 31792. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.87D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 236 236 236 236 237 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -2417.59561799135 -2417.66750914584 -0.071891154497 -2417.86892390314 -0.201414757295 -2417.86525962780 0.003664275340 -2417.89691414417 -0.031654516374 -2417.90770368636 -0.010789542185 -2417.90780865610 -0.000104969745 -2417.90786948530 -0.000060829198 -2417.90801441103 -0.000144925725 -2417.90801209607 0.000002314953 -2417.90801525471 -0.000003158633 -2417.90801522822 0.000000026490 -2417.90801531052 -0.000000082306 -2417.90801531523 -0.000000004711 -2417.90801531582 -0.000000000584 -2417.90801531579 0.000000000029 -2417.90801531586 -0.000000000066 -2417.90801532 17 2.409648351675e+03 -9.531817147541e+03 2.795272998912e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255771. IVT= 203512 IEndB= 203512 NGot= 939524096 MDV= 477802814 LenX= 477802814 LenY= 477741857 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= 30381 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469061683. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.43D-14 1.04D-09 XBig12= 4.04D+02 6.75D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.43D-14 1.04D-09 XBig12= 6.89D+01 1.31D+00. 93 vectors produced by pass 2 Test12= 1.43D-14 1.04D-09 XBig12= 7.90D-01 1.32D-01. 93 vectors produced by pass 3 Test12= 1.43D-14 1.04D-09 XBig12= 7.39D-04 3.58D-03. 81 vectors produced by pass 4 Test12= 1.43D-14 1.04D-09 XBig12= 1.55D-07 2.74D-05. 10 vectors produced by pass 5 Test12= 1.43D-14 1.04D-09 XBig12= 1.30D-11 2.48D-07. 3 vectors produced by pass 6 Test12= 1.43D-14 1.04D-09 XBig12= 2.70D-15 6.59D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 466 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.641 10.157 158.942 17.519 7.122 193.869 373.758 25.761 264.462 43.062 9.788 437.469 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2759.700S Wed Jul 5 01:48:10 2017 -100.71815 -100.70742 -100.70283 -100.70154 -10.04231 -9.98375 -9.96901 -9.95440 -9.95190 -9.93503 -9.93265 -9.93248 -9.92940 -9.92896 -9.92172 -9.92159 -9.92019 -9.92014 -9.91990 -9.19714 -9.18643 -9.18176 -9.18057 -7.02268 -7.01209 -7.00927 -7.00899 -7.00763 -7.00628 -6.99886 -6.99818 -6.99396 -6.99358 -6.99265 -6.99227 -0.83881 -0.82074 -0.80995 -0.77482 -0.76787 -0.74439 -0.73469 -0.69342 -0.69040 -0.68674 -0.67988 -0.63692 -0.57626 -0.56974 -0.55514 -0.54658 -0.52044 -0.48255 -0.46930 -0.45444 -0.44032 -0.42596 -0.42326 -0.42299 -0.41334 -0.40758 -0.39831 -0.39126 -0.37759 -0.37508 -0.35889 -0.35808 -0.35165 -0.34535 -0.34030 -0.33060 -0.32298 -0.31767 -0.30429 -0.29154 -0.28451 -0.28202 -0.27424 -0.26947 -0.26738 -0.25976 -0.24921 -0.23881 -0.23579 -0.21978 -0.07437 -0.06507 -0.05974 -0.05096 -0.04748 -0.04210 -0.03069 -0.01325 0.06693 0.07518 0.08271 0.09010 0.10298 0.10704 0.11279 0.12370 0.12873 0.13623 0.14014 0.14750 0.15356 0.15630 0.16564 0.17093 0.17303 0.18606 0.19075 0.20918 0.21177 0.22425 0.23750 0.24287 0.24843 0.25243 0.25863 0.27117 0.28661 0.29331 0.30096 0.31511 0.31932 0.32320 0.33015 0.33354 0.33809 0.34309 0.34732 0.35252 0.35723 0.36301 0.37213 0.37995 0.38085 0.38610 0.39697 0.40268 0.40442 0.40912 0.41727 0.43300 0.43759 0.44352 0.44966 0.45583 0.47350 0.48809 0.49665 0.51594 0.52190 0.53474 0.53807 0.55301 0.55705 0.58446 0.59324 0.59713 0.61357 0.62371 0.63552 0.63696 0.66163 0.66933 0.67819 0.68820 0.70164 0.71282 0.72032 0.72780 0.74383 0.74584 0.75713 0.76663 0.78828 0.79732 0.80833 0.81806 0.85633 0.87961 0.89472 0.89644 0.91035 0.93162 0.93907 0.96127 0.97747 0.99335 1.00259 1.02237 1.03881 1.05882 1.08080 1.09324 1.11095 1.13452 1.14092 1.15000 1.19277 1.19881 1.21898 1.26005 1.27547 1.33448 1.39647 1.42417 1.48263 1.50059 5.87425 5.87635 5.88082 5.90104 5.90765 5.90952 5.91159 5.92269 5.92638 5.93818 5.94932 5.95280 8.70255 8.78539 8.80742 8.85508 22.26212 22.35896 22.45731 22.52010 22.54237 22.55617 22.56424 22.60471 22.63905 22.64313 22.67462 22.68350 22.69720 22.75804 22.78031 217.58813 217.67079 217.70914 217.76300 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 28 29 30 31 Cl Cl Cl Cl C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.017317 0.004639 -0.057879 -0.059173 -0.335778 -0.386729 0.560763 0.610417 -0.593452 -0.349953 -0.416030 -0.374286 -0.398205 -0.222818 -0.210071 -0.228738 -0.258773 -0.109176 -0.232277 0.268146 0.255847 0.237293 0.262091 0.251646 0.245872 0.274544 0.253411 0.255307 0.259433 0.237098 0.239512 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Cl Cl C C C C C C C C C C C C C C C 0.017317 0.004639 -0.057879 -0.059173 -0.067631 -0.386729 0.560763 0.610417 0.161779 -0.098307 -0.170158 -0.374286 -0.123661 0.030593 0.045236 0.030695 -0.021675 -0.109176 0.007235 0.00000 -1.76274225e+00 -4.53504101e-01 -3.49122694e-01 2.28640716e+02 1.01569036e+01 1.58941733e+02 1.75185074e+01 7.12236107e+00 1.93869297e+02 -5.9538 -0.0020 -0.0016 0.0012 3.8725 4.7270 23.8332 34.1451 43.2574 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 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|A|A|A|A|A|A|A|A|A|A|A|A 23.6136 34.0179 43.2446 63.9717 69.2435 107.6292 132.3867 150.9019 166.9963 191.0846 213.1907 225.0828 257.4500 270.2449 293.8473 300.2517 319.3710 329.9434 363.5036 387.4957 405.1946 408.4624 452.9250 461.7805 506.3032 522.5034 563.0252 592.9088 625.8767 642.7862 670.8979 707.3252 718.6129 737.7689 765.2577 805.2791 822.5324 823.9571 857.0947 880.5980 927.0671 954.2927 962.2460 964.4228 997.9047 1000.3323 1012.9615 1042.3456 1064.7392 1072.1859 1075.3094 1112.2158 1124.0518 1160.0548 1175.3865 1188.3474 1192.6962 1205.6191 1258.3111 1281.5417 1307.9500 1311.8921 1373.6239 1383.8860 1397.0455 1401.1547 1425.9896 1453.0593 1459.6970 1460.3951 1477.6923 1572.4457 1588.4416 1598.2848 1603.2117 3000.7460 3003.3624 3100.7982 3124.3818 3136.4729 3145.7238 3149.7438 3155.9702 3161.8528 3171.6504 3176.7465 3176.8611 12.4234 5.0549 9.2908 6.5384 6.4803 10.3865 8.9808 5.1995 15.4682 8.9716 8.2302 5.0941 1.9267 1.7987 8.5334 4.7817 4.1795 4.0305 6.4030 6.5038 8.9260 2.8510 3.7341 5.1433 3.6720 4.4104 4.6892 4.9068 6.8371 5.2566 6.1201 5.1661 4.0766 4.5531 1.2557 2.9172 1.8863 1.2651 3.9388 1.4036 2.1855 1.5444 1.3836 1.3988 1.3295 4.2351 6.6455 2.1683 1.5669 2.7206 2.6302 1.4092 1.7686 2.5450 1.1075 2.1399 1.2866 2.0619 1.8054 1.4233 1.3728 1.4240 4.4771 5.9173 1.3847 1.8426 2.1365 1.0648 1.2426 1.7176 2.3594 5.9273 7.2498 6.2670 6.9015 1.0699 1.0469 1.0989 1.1004 1.0862 1.0894 1.0904 1.0880 1.0952 1.0962 1.0993 1.0977 0.0041 0.0034 0.0102 0.0158 0.0183 0.0709 0.0927 0.0698 0.2542 0.1930 0.2204 0.1521 0.0752 0.0774 0.4341 0.2540 0.2512 0.2585 0.4985 0.5754 0.8634 0.2803 0.4513 0.6462 0.5546 0.7094 0.8758 1.0163 1.5780 1.2797 1.6230 1.5228 1.2403 1.4602 0.4333 1.1146 0.7519 0.5060 1.7048 0.6413 1.1067 0.8286 0.7548 0.7666 0.7800 2.4969 4.0176 1.3880 1.0466 1.8427 1.7918 1.0271 1.3166 2.0179 0.9015 1.7805 1.0783 1.7658 1.6842 1.3773 1.3837 1.4439 4.9772 6.6769 1.5923 2.1314 2.5597 1.3246 1.5599 2.1583 3.0354 8.6349 10.7775 9.4323 10.4514 5.6762 5.5636 6.2252 6.3291 6.2956 6.3513 6.3737 6.3847 6.4507 6.4968 6.5364 6.5274 0.2222 0.1921 0.6070 0.4589 0.1964 0.9740 1.1438 0.2344 0.4149 0.7382 2.3752 0.7067 0.4955 0.4429 3.1635 0.3786 0.4838 3.4520 1.3993 16.5286 6.8883 0.1350 7.1913 10.7249 6.5980 8.9461 53.5960 46.5744 4.3370 10.0647 12.6237 26.7619 15.2213 12.1216 82.6611 9.6854 35.3092 0.2269 8.5827 0.2455 3.6589 1.7211 0.1832 0.7049 0.4541 42.8169 40.0581 4.0935 44.9580 48.9066 39.0061 13.3902 3.1021 32.5421 1.0204 2.7495 1.4745 0.9531 1.1636 2.2597 3.6648 8.1375 1.1911 1.3646 24.8379 7.2090 18.8971 4.6249 27.5584 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