Gaussian 09 GINC-KIMIK2023 CBGUSER 000030208 EM64L-G09RevD.01 1-May-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 412.86989999999986 0 1 AuxInfo=1/0/N:17,19,18,20,21,22,13,15,14,16,10,11,12,5,6,1,3,2,4,8,9,7/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(14,15)(16,17,18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,22.1/rA:28ClClClClClClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;s8;s9;s7s8s9;s1s10;s2s11;s3s10;s4s11;s13;s14;s15;s16;s5s17s19;s6s18s20;s8;s9;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23593.inp" -scrdir="/scratch/" chk=000030208.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 000030208 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 35 35 35 35 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 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 3 3 3 3 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 8 8 8 9 9 9 10 10 11 11 13 14 15 16 17 17 18 18 19 19 20 20 13 14 15 16 21 22 12 10 12 23 11 12 24 13 15 14 16 17 18 19 20 21 25 22 26 21 27 22 28 1.7285 1.7287 1.7285 1.7286 1.7211 1.7211 1.2269 1.4012 1.4125 1.0178 1.4149 1.4041 1.0179 1.3949 1.395 1.3881 1.3882 1.395 1.3949 1.395 1.395 1.3947 1.0881 1.3948 1.0881 1.3948 1.088 1.3948 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 12 11 11 12 8 8 13 9 9 14 7 7 8 1 1 10 2 2 11 3 3 10 4 4 11 13 13 21 14 14 22 15 15 21 16 16 22 5 5 17 6 6 18 8 8 8 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 20 20 20 21 21 21 22 22 22 12 23 23 12 24 24 13 15 15 14 16 16 8 9 9 10 17 17 11 18 18 10 19 19 11 20 20 21 25 25 22 26 26 21 27 27 22 28 28 17 19 19 18 20 20 128.427 113.8997 113.6006 127.9973 113.8215 113.8612 120.0048 119.9977 119.9974 119.5209 119.5076 120.9715 124.8942 125.3253 109.7805 121.7128 118.2865 120.0007 122.1955 118.2875 119.5169 121.7138 118.2966 119.9895 122.2002 118.2923 119.5074 120.0036 120.1268 119.8696 120.0008 120.1301 119.8691 120.0096 120.1271 119.8633 120.0018 120.135 119.8632 119.9954 120.0055 119.9991 119.989 120.0095 120.0016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 23 23 10 10 23 23 12 12 24 24 11 11 24 24 8 8 15 15 8 8 13 13 9 9 16 16 9 9 14 14 1 1 10 10 2 2 11 11 3 3 10 10 4 4 11 11 13 13 25 25 14 14 26 26 15 15 27 27 16 16 28 28 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 10 10 10 10 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 13 15 13 15 7 9 7 9 14 16 14 16 7 8 7 8 1 17 1 17 3 19 3 19 2 18 2 18 4 20 4 20 21 25 21 25 22 26 22 26 21 27 21 27 22 28 22 28 5 19 5 19 6 20 6 20 5 17 5 17 6 18 6 18 -89.9916 90.0445 114.4275 -65.5364 -0.0051 179.9932 155.6354 -24.3663 -89.9439 90.0879 115.0929 -64.8754 -0.0111 179.9906 154.9439 -25.0543 0.037 -179.9593 -179.9991 0.0045 -0.0537 179.9548 179.9824 -0.0091 0.0335 -179.9625 -179.9987 0.0053 -0.0541 179.9566 179.9781 -0.0112 -179.9979 0.0042 -0.0013 -179.9993 179.9983 0.0083 -0.0056 -179.9955 -179.9813 -0.0019 0.0105 179.9899 -179.9724 0.0043 0.0173 179.994 -179.9956 0.0027 0.0023 -179.9994 -179.9939 0.0118 -0.004 -179.9983 179.991 -0.0073 0.0115 -179.9867 179.988 -0.0177 0.0113 -179.9945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 168 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 28 28 28 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= 14196 NPrTT= 68370 LenC2= 10699 LenP2D= 31727. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 4.11D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00485 0.01566 0.01664 0.01790 0.01877 0.01958 0.02018 0.02027 0.02152 0.02156 0.02157 0.02157 0.02158 0.02158 0.02158 0.02159 0.02163 0.02168 0.02175 0.02190 0.02217 0.02241 0.03313 0.03955 0.05668 0.14775 0.15369 0.15990 0.15994 0.15997 0.16000 0.18479 0.22585 0.22854 0.23490 0.23503 0.23535 0.24491 0.24771 0.24964 0.24985 0.24986 0.24995 0.24998 0.25005 0.25020 0.25069 0.29554 0.30063 0.32625 0.32657 0.32768 0.33139 0.33461 0.34396 0.35032 0.35041 0.35048 0.35172 0.42507 0.42574 0.42738 0.43096 0.43675 0.44211 0.44646 0.44737 0.45161 0.45983 0.46450 0.46472 0.46487 0.46535 0.46962 0.48511 0.49553 0.54312 0.92210 RFO step: Lambda=-8.68486843D-07. 1 2 3 0.00152670 0.00000318 0.00000000 0.00000516 0.00000512 0.00000512 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 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 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 3.41696 3.41705 3.44524 3.44581 3.42943 3.42936 2.36455 2.67166 2.68049 1.93598 2.67152 2.68123 1.93615 2.68784 2.68734 2.68797 2.68745 2.66045 2.66051 2.65385 2.65372 2.65849 2.06414 2.65842 2.06415 2.66069 2.06359 2.66075 2.06358 2.14522 2.02808 2.03382 2.14541 2.02710 2.03300 2.14739 2.10931 2.02562 2.14788 2.10912 2.02529 2.18071 2.18090 1.92158 2.09433 2.05205 2.13592 2.09457 2.05175 2.13594 2.06483 2.06343 2.15491 2.06457 2.06335 2.15525 2.06789 2.09987 2.11509 2.06805 2.09973 2.11507 2.05210 2.11085 2.12009 2.05201 2.11092 2.12011 2.07895 2.07575 2.12842 2.07904 2.07577 2.12831 -0.98817 2.19999 2.57739 -0.51764 -0.15743 2.98647 2.55890 -0.58038 -0.98896 2.20005 2.58107 -0.51311 -0.15725 2.98204 2.55458 -0.58932 -0.05965 3.12845 3.03745 -0.05764 -0.00888 3.12605 -3.10702 0.02791 -0.05988 3.12901 3.03641 -0.05789 -0.00937 3.12561 -3.10674 0.02824 -3.05330 0.06089 0.04285 -3.12614 -3.05253 0.06157 0.04286 -3.12622 -3.13279 -0.00931 0.01545 3.13894 -3.13290 -0.00931 0.01530 3.13889 3.13341 0.00438 0.01946 -3.10956 3.13347 0.00458 0.01962 -3.10927 3.12173 -0.03241 -0.00165 3.12740 3.12174 -0.03253 -0.00174 3.12717 0.00004 0.00003 0.00006 0.00000 0.00005 0.00006 -0.00030 -0.00013 -0.00002 -0.00008 -0.00014 -0.00009 -0.00009 0.00002 -0.00017 -0.00009 -0.00018 -0.00005 -0.00007 -0.00002 0.00001 -0.00004 -0.00003 -0.00002 -0.00003 -0.00009 -0.00003 -0.00009 -0.00003 0.00018 -0.00009 -0.00008 0.00001 -0.00002 0.00003 0.00017 -0.00013 -0.00004 -0.00005 0.00003 0.00002 0.00002 -0.00007 0.00005 0.00013 -0.00014 0.00001 0.00000 -0.00004 0.00003 -0.00002 -0.00004 0.00006 0.00004 -0.00005 0.00001 -0.00003 0.00003 0.00000 -0.00006 0.00005 0.00001 -0.00004 0.00003 0.00001 -0.00004 0.00003 0.00001 -0.00001 -0.00002 0.00003 -0.00002 -0.00002 0.00004 -0.00004 -0.00002 -0.00004 -0.00002 0.00003 -0.00008 0.00003 -0.00009 0.00003 0.00002 -0.00001 -0.00001 -0.00004 0.00007 -0.00002 0.00009 -0.00005 0.00000 -0.00006 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00005 -0.00002 0.00001 0.00014 0.00014 0.00003 -0.00002 -0.00022 -0.00010 -0.00008 -0.00022 -0.00008 -0.00003 -0.00012 -0.00014 -0.00009 -0.00004 -0.00005 0.00001 0.00002 -0.00003 -0.00005 -0.00001 -0.00005 -0.00010 -0.00004 -0.00009 -0.00004 0.00023 -0.00010 0.00043 0.00008 -0.00003 0.00059 0.00018 -0.00018 0.00000 -0.00011 0.00009 0.00003 -0.00010 -0.00023 0.00032 0.00017 -0.00019 0.00000 0.00002 -0.00003 0.00003 0.00006 -0.00010 0.00004 0.00012 -0.00013 0.00001 -0.00007 0.00007 0.00000 -0.00009 0.00007 0.00002 -0.00010 0.00007 0.00002 -0.00009 0.00007 0.00002 -0.00005 -0.00006 0.00011 -0.00005 -0.00005 0.00010 -0.00194 -0.00180 -0.00373 -0.00359 0.00107 -0.00117 0.00278 0.00054 -0.00021 -0.00040 -0.00218 -0.00237 -0.00042 0.00182 0.00144 0.00368 -0.00080 -0.00028 -0.00094 -0.00042 -0.00005 0.00026 0.00008 0.00039 -0.00005 -0.00043 0.00013 -0.00024 0.00006 0.00026 -0.00012 0.00008 0.00070 0.00056 0.00020 0.00006 -0.00013 -0.00004 0.00024 0.00032 0.00018 0.00004 -0.00013 -0.00028 0.00027 0.00001 0.00008 -0.00019 -0.00001 0.00009 0.00012 0.00022 0.00011 -0.00006 0.00002 -0.00015 -0.00001 -0.00012 0.00013 0.00003 -0.00025 -0.00009 0.00001 0.00018 0.00021 0.00017 0.00032 0.00013 0.00019 0.00022 -0.00030 -0.00027 0.00004 -0.00007 -0.00025 -0.00009 -0.00016 -0.00002 -0.00022 0.00001 -0.00031 -0.00004 -0.00008 0.00000 0.00002 -0.00002 -0.00005 -0.00001 -0.00005 -0.00008 -0.00006 -0.00011 -0.00006 0.00029 -0.00021 -0.00032 0.00025 0.00012 -0.00011 0.00021 -0.00005 -0.00016 0.00022 -0.00015 -0.00006 0.00003 -0.00005 0.00002 0.00011 -0.00027 0.00014 0.00009 -0.00025 0.00012 -0.00008 -0.00012 0.00020 -0.00003 -0.00007 0.00010 -0.00013 0.00013 -0.00001 -0.00018 0.00018 -0.00001 -0.00015 0.00011 0.00005 -0.00011 0.00007 0.00004 -0.00005 -0.00005 0.00010 -0.00008 -0.00006 0.00013 0.00169 0.00174 0.00242 0.00247 -0.00092 -0.00091 -0.00163 -0.00161 0.00169 0.00170 0.00102 0.00103 -0.00043 -0.00044 0.00030 0.00029 -0.00056 0.00006 -0.00061 0.00001 0.00028 -0.00018 0.00032 -0.00014 -0.00105 0.00004 -0.00107 0.00003 0.00035 -0.00007 0.00035 -0.00006 0.00074 0.00043 0.00015 -0.00016 0.00114 0.00062 0.00007 -0.00045 -0.00035 -0.00020 0.00011 0.00026 -0.00044 -0.00015 -0.00002 0.00026 -0.00028 -0.00017 0.00002 0.00013 -0.00052 -0.00016 0.00000 0.00036 0.00017 0.00006 0.00001 -0.00010 0.00049 0.00013 0.00021 -0.00015 0.00024 0.00022 0.00030 0.00014 0.00033 0.00036 -0.00027 -0.00029 -0.00018 -0.00017 -0.00033 -0.00031 -0.00024 -0.00005 -0.00034 -0.00013 -0.00040 -0.00008 -0.00013 0.00001 0.00005 -0.00005 -0.00010 -0.00002 -0.00010 -0.00018 -0.00010 -0.00020 -0.00010 0.00054 -0.00028 0.00014 0.00035 0.00012 0.00050 0.00039 -0.00023 -0.00016 0.00010 -0.00006 -0.00004 -0.00007 -0.00027 0.00035 0.00029 -0.00046 0.00013 0.00011 -0.00028 0.00015 -0.00002 -0.00023 0.00024 0.00009 -0.00021 0.00011 -0.00020 0.00020 -0.00001 -0.00027 0.00025 0.00001 -0.00025 0.00018 0.00007 -0.00020 0.00014 0.00006 -0.00010 -0.00011 0.00021 -0.00012 -0.00012 0.00024 -0.00025 -0.00005 -0.00132 -0.00112 0.00016 -0.00206 0.00114 -0.00109 0.00149 0.00131 -0.00116 -0.00134 -0.00084 0.00139 0.00173 0.00396 -0.00136 -0.00022 -0.00155 -0.00041 0.00023 0.00008 0.00040 0.00025 -0.00111 -0.00038 -0.00093 -0.00021 0.00041 0.00019 0.00024 0.00002 0.00143 0.00099 0.00034 -0.00010 0.00101 0.00057 0.00031 -0.00012 -0.00017 -0.00016 -0.00003 -0.00002 -0.00016 -0.00014 0.00006 0.00008 -0.00030 -0.00008 0.00014 0.00036 -0.00041 -0.00022 0.00002 0.00021 0.00015 -0.00006 0.00014 -0.00008 0.00024 0.00005 0.00022 0.00002 3.41720 3.41727 3.44554 3.44596 3.42975 3.42973 2.36428 2.67137 2.68031 1.93581 2.67119 2.68092 1.93591 2.68779 2.68699 2.68784 2.68705 2.66037 2.66038 2.65386 2.65377 2.65844 2.06405 2.65841 2.06405 2.66051 2.06349 2.66055 2.06348 2.14577 2.02780 2.03396 2.14576 2.02722 2.03351 2.14777 2.10907 2.02546 2.14798 2.10906 2.02525 2.18064 2.18062 1.92192 2.09461 2.05159 2.13605 2.09468 2.05146 2.13609 2.06481 2.06320 2.15515 2.06466 2.06314 2.15536 2.06769 2.10007 2.11508 2.06778 2.09998 2.11508 2.05186 2.11103 2.12015 2.05181 2.11106 2.12018 2.07886 2.07563 2.12863 2.07892 2.07565 2.12854 -0.98842 2.19993 2.57608 -0.51875 -0.15727 2.98441 2.56004 -0.58147 -0.98746 2.20136 2.57991 -0.51445 -0.15809 2.98343 2.55631 -0.58536 -0.06101 3.12823 3.03590 -0.05805 -0.00865 3.12613 -3.10662 0.02816 -0.06099 3.12863 3.03547 -0.05810 -0.00896 3.12580 -3.10650 0.02826 -3.05187 0.06188 0.04319 -3.12624 -3.05153 0.06214 0.04317 -3.12635 -3.13297 -0.00947 0.01542 3.13892 -3.13306 -0.00945 0.01536 3.13896 3.13311 0.00430 0.01961 -3.10920 3.13305 0.00436 0.01964 -3.10906 3.12189 -0.03247 -0.00151 3.12732 3.12198 -0.03248 -0.00152 3.12720 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000301 0.000059 0.006832 0.001526 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.071550e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 5 6 7 8 8 8 9 9 9 10 10 11 11 13 14 15 16 17 17 18 18 19 19 20 20 13 14 15 16 21 22 12 10 12 23 11 12 24 13 15 14 16 17 18 19 20 21 25 22 26 21 27 22 28 1.8082 1.8082 1.8231 1.8234 1.8148 1.8147 1.2513 1.4138 1.4185 1.0245 1.4137 1.4188 1.0246 1.4223 1.4221 1.4224 1.4221 1.4078 1.4079 1.4044 1.4043 1.4068 1.0923 1.4068 1.0923 1.408 1.092 1.408 1.092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-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 = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 10 10 12 11 11 12 8 8 13 9 9 14 7 7 8 1 1 10 2 2 11 3 3 10 4 4 11 13 13 21 14 14 22 15 15 21 16 16 22 5 5 17 6 6 18 8 8 8 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 20 20 20 21 21 21 22 22 22 12 23 23 12 24 24 13 15 15 14 16 16 8 9 9 10 17 17 11 18 18 10 19 19 11 20 20 21 25 25 22 26 26 21 27 27 22 28 28 17 19 19 18 20 20 122.9123 116.2005 116.5295 122.923 116.1443 116.4826 123.0363 120.8545 116.0594 123.0642 120.8439 116.0404 124.9454 124.9564 110.0981 119.996 117.5737 122.3791 120.0102 117.5564 122.3805 118.3062 118.2256 123.4672 118.2911 118.2211 123.4868 118.4815 120.3135 121.1859 118.4906 120.3057 121.1845 117.5769 120.9427 121.472 117.5717 120.9466 121.4735 119.1152 118.9315 121.9495 119.1205 118.9327 121.9429 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 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 12 12 23 23 10 10 23 23 12 12 24 24 11 11 24 24 8 8 15 15 8 8 13 13 9 9 16 16 9 9 14 14 1 1 10 10 2 2 11 11 3 3 10 10 4 4 11 11 13 13 25 25 14 14 26 26 15 15 27 27 16 16 28 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 10 10 10 10 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 13 15 13 15 7 9 7 9 14 16 14 16 7 8 7 8 1 17 1 17 3 19 3 19 2 18 2 18 4 20 4 20 21 25 21 25 22 26 22 26 21 27 21 27 22 28 22 28 5 19 5 19 6 20 6 20 5 17 5 17 6 18 6 -56.6181 126.0499 147.6737 -29.6583 -9.0201 171.1122 146.6144 -33.2533 -56.663 126.0536 147.8843 -29.3991 -9.0096 170.8581 146.3666 -33.7658 -3.4175 179.247 174.033 -3.3025 -0.5087 179.1097 -178.0191 1.5993 -3.4308 179.2791 173.9733 -3.3167 -0.5368 179.0844 -178.003 1.6182 -174.9415 3.4885 2.4553 -179.1148 -174.8972 3.5275 2.4559 -179.1194 -179.4958 -0.5334 0.8855 179.8479 -179.5017 -0.5336 0.8768 179.845 179.5309 0.2511 1.1153 -178.1646 179.5343 0.2622 1.1241 -178.148 178.8622 -1.8567 -0.0944 179.1866 178.8628 -1.8638 -0.0996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 412.86989999999986 AuxInfo=1/0/N:17,19,18,20,21,22,13,15,14,16,10,11,12,5,6,1,3,2,4,8,9,7/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(14,15)(16,17,18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,22.1/rA:28ClClClClClClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;s8;s9;s7s8s9;s1s10;s2s11;s3s10;s4s11;s13;s14;s15;s16;s5s17s19;s6s18s20;s8;s9;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.240045 0.000000 5.460301 4.754800 0.000000 4.756003 5.460401 7.241565 0.000000 5.377011 9.681508 5.377407 9.683660 0.000000 9.681317 5.377024 9.681734 5.377504 13.632400 0.000000 3.989270 3.982006 3.990310 3.985277 6.831237 6.818357 0.000000 3.015154 4.476687 3.015155 4.477653 5.912187 8.145573 2.341607 0.000000 4.477661 3.015184 4.478038 3.015134 8.147248 5.912126 2.338568 2.304102 0.000000 2.732792 5.584158 2.732920 5.585662 4.511002 9.399164 2.986604 1.401185 3.668867 0.000000 5.596199 2.733472 5.596612 2.733635 9.412780 4.497244 2.986712 3.681501 1.414882 5.001700 0.000000 3.651055 3.642438 3.651628 3.644222 6.880063 6.866622 1.226900 1.412480 1.404086 2.533489 2.533646 0.000000 1.728483 6.800580 4.022467 5.751257 4.000162 10.110202 3.681465 2.421532 4.521195 1.394888 5.800551 3.397558 0.000000 6.800755 1.728653 5.750218 4.022493 10.110806 4.000000 3.671295 4.520087 2.421574 5.787401 1.388058 3.385451 6.770349 0.000000 4.022481 5.749624 1.728487 6.802425 4.000376 10.110477 3.682103 2.421559 4.521414 1.395020 5.800800 3.397918 2.416101 6.324900 0.000000 5.750311 4.022511 6.801835 1.728624 10.111793 4.000311 3.673003 4.520531 2.421540 5.788086 1.388209 3.386366 6.325401 2.416001 6.771412 0.000000 2.686794 7.949144 4.517858 7.072989 2.703264 11.400257 4.777555 3.696609 5.865526 2.416105 7.134992 4.668581 1.394980 8.043129 2.789849 7.672638 0.000000 7.949098 2.686903 7.071433 4.517940 11.400483 2.703171 4.765727 5.864104 3.696612 7.121579 2.404237 4.655690 8.042784 1.394911 7.671666 2.789793 9.316322 0.000000 4.517669 7.071083 2.686914 7.951160 2.703518 11.400486 4.778018 3.696535 5.865638 2.416059 7.135153 4.668788 2.789666 7.671951 1.394951 8.044217 2.415801 8.997900 0.000000 7.071450 4.517876 7.950187 2.686999 11.401448 2.703507 4.767122 5.864496 3.696606 7.122201 2.404310 4.656410 7.672078 2.789701 8.043817 1.394979 8.998500 2.415901 9.317403 0.000000 3.991127 8.066263 3.991386 8.068309 1.721139 11.993390 5.240480 4.191048 6.433186 2.789863 7.716157 5.188661 2.415976 8.438104 2.416147 8.439036 1.394698 9.743233 1.394841 9.744123 0.000000 8.066280 3.991300 8.066846 3.991445 11.993791 1.721061 5.228258 6.431755 4.191065 7.702700 2.776183 5.175437 8.437816 2.415947 8.438147 2.416081 9.743348 1.394774 9.743613 1.394846 10.334500 0.000000 3.644925 4.311112 3.013387 4.773469 6.392307 8.252947 3.154738 1.017848 2.374492 2.038367 3.771788 2.045067 3.091996 4.510274 2.774821 4.711772 4.302383 5.885274 4.080326 6.041106 4.696227 6.535443 0.000000 4.307175 3.652028 4.780902 3.003736 8.254791 6.391131 3.151780 2.377644 1.017879 3.760654 2.049710 2.040542 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74383 1.22403 0.97465 1.00944 1.09403 0.91735 1.79990 1.78649 1.80201 0.22700 0.22809 0.22734 0.89328 0.72298 0.91446 0.86027 0.59410 0.93979 0.74383 1.22402 0.97468 1.00939 1.09453 0.91652 1.79992 1.78641 1.80203 0.22700 0.22810 0.22732 0.89359 0.72204 0.91488 0.85992 0.59286 0.93918 0.74383 1.22403 0.97465 1.00949 1.09318 0.91947 1.79982 1.78662 1.80198 0.22701 0.22806 0.22737 0.89227 0.72478 0.91371 0.85750 0.59521 0.94178 0.74383 1.22402 0.97468 1.00944 1.09360 0.91879 1.79984 1.78654 1.80201 0.22700 0.22807 0.22736 0.89261 0.72383 0.91415 0.85731 0.59393 0.94132 0.74382 1.22404 0.97447 1.00979 1.09102 0.92195 1.78416 1.80383 1.80076 0.22820 0.22669 0.22753 0.69412 0.94334 0.89773 0.54209 0.94407 0.91839 0.74382 1.22404 0.97447 1.00978 1.09108 0.92204 1.78415 1.80383 1.80076 0.22820 0.22668 0.22752 0.69408 0.94341 0.89772 0.54195 0.94365 0.91806 1.13246 0.85922 0.97425 0.83611 1.30159 1.05668 1.04675 0.41475 0.37587 0.20018 1.15903 0.83121 0.81161 0.73608 0.94152 1.22546 0.98618 0.11522 0.50010 0.20490 1.15904 0.83121 0.81185 0.73968 0.93944 1.22278 0.98739 0.11920 0.49824 0.20443 1.17424 0.81398 0.75735 0.23066 0.83671 0.92343 0.86234 -0.04562 -0.39880 0.15386 1.17424 0.81396 0.75781 0.22914 0.83206 0.92695 0.86319 -0.04885 -0.40632 0.15307 1.17448 0.81439 0.79428 0.11851 0.84614 0.78162 0.87064 0.13731 0.15007 0.06305 1.17436 0.81381 0.74835 0.67755 0.92086 0.83825 0.84220 0.08423 -0.04288 0.23744 1.17435 0.81382 0.74760 0.67766 0.92127 0.84110 0.84344 0.08510 -0.04396 0.23624 1.17435 0.81383 0.74759 0.67151 0.92509 0.83606 0.84363 0.09218 -0.05121 0.24551 1.17434 0.81384 0.74677 0.67164 0.92537 0.83877 0.84526 0.09416 -0.05258 0.24492 1.17431 0.81403 0.74974 0.49987 0.90005 0.94108 0.80435 0.02520 0.11243 0.19335 1.17431 0.81402 0.74983 0.50010 0.90012 0.94125 0.80358 0.02395 0.11378 0.19263 1.17431 0.81403 0.74937 0.50120 0.89961 0.94116 0.80497 0.02266 0.11119 0.19273 1.17431 0.81403 0.74946 0.50135 0.89965 0.94136 0.80427 0.02138 0.11243 0.19200 1.17435 0.81400 0.75306 0.61496 0.80895 0.96510 0.83017 -0.04609 0.02153 0.22228 1.17435 0.81400 0.75301 0.61416 0.80934 0.96486 0.83033 -0.04586 0.02511 0.22215 0.49682 0.20203 0.49666 0.20161 0.51022 0.20921 0.51020 0.20892 0.51030 0.21057 0.51034 0.21021 0.1068 0.0144 3.8566 3.8581 -157.7675 -162.7306 -166.8853 1.1490 0.0160 0.0293 4.6936 -0.2694 -4.4241 1.1490 0.0160 0.0293 1.9444 -0.0460 18.4857 0.5817 -0.0111 -4.4465 0.1729 0.0589 -6.5152 2.3868 -15520.8024 -2745.3266 -482.2606 -2.8417 -0.4454 -0.7501 -0.0115 0.0647 0.1000 -2847.6302 -2697.7614 -562.5236 -0.0083 0.1887 3.6019 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 0 412.86989999999986 AuxInfo=1/0/N:17,19,18,20,21,22,13,15,14,16,10,11,12,5,6,1,3,2,4,8,9,7/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(14,15)(16,17,18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,22.1/rA:28ClClClClClClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;s8;s9;s7s8s9;s1s10;s2s11;s3s10;s4s11;s13;s14;s15;s16;s5s17s19;s6s18s20;s8;s9;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.278282 0.000000 5.588642 5.298036 0.000000 5.306739 5.589004 7.612976 0.000000 5.525684 9.107293 5.548928 10.421007 0.000000 9.114591 5.525440 10.414292 5.549093 13.640514 0.000000 3.180137 3.183274 4.741821 4.741910 6.820216 6.822216 0.000000 3.121454 4.175450 3.037013 4.861710 6.069309 8.269587 2.368743 0.000000 4.177189 3.122502 4.859868 3.036592 8.269645 6.069468 2.369216 2.325574 0.000000 2.804301 5.112334 2.793733 6.058794 4.655821 9.437399 2.913003 1.413782 3.668832 0.000000 5.116049 2.804599 6.054652 2.793837 9.436923 4.656066 2.913756 3.668461 1.413709 4.941957 0.000000 3.222270 3.224710 4.120176 4.119855 6.955045 6.956128 1.251266 1.418454 1.418847 2.487984 2.488391 0.000000 1.808176 6.017090 4.096949 6.344274 4.091138 9.878136 3.229179 2.492869 4.407387 1.422344 5.567850 3.168352 0.000000 6.019735 1.808226 6.337601 4.097042 9.874705 4.091233 3.230968 4.406245 2.493192 5.566198 1.422411 3.169537 6.267991 0.000000 4.095421 5.641621 1.823145 7.303907 4.079942 10.457411 4.008858 2.466434 4.727079 1.422078 5.993097 3.620749 2.412988 6.442380 0.000000 5.648667 4.095485 7.300933 1.823445 10.460226 4.079840 4.009701 4.727855 2.466295 5.995129 1.422140 3.621104 6.446806 2.412847 7.155200 0.000000 2.758304 7.131148 4.626393 7.713030 2.785136 11.145819 4.402268 3.784364 5.793170 2.479879 6.929888 4.506144 1.407849 7.539956 2.803296 7.825629 0.000000 7.135334 2.758129 7.705772 4.626425 11.142876 2.785152 4.404351 5.792309 3.784606 6.928724 2.479984 4.507381 7.540906 1.407883 7.821295 2.803029 8.791566 0.000000 4.627734 6.829694 2.778106 8.532929 2.783522 11.684618 5.031277 3.771551 6.049992 2.489410 7.290691 4.851628 2.823568 7.701877 1.404356 8.434904 2.461267 9.052346 0.000000 6.837540 4.627762 8.528783 2.778257 11.687222 2.783534 5.032616 6.050596 3.771517 7.292505 2.489636 4.852259 7.706494 2.823627 8.434259 1.404290 9.056869 2.461187 9.702381 0.000000 4.067897 7.464761 4.082207 8.684231 1.814775 11.967090 5.156517 4.254607 6.468300 2.841114 7.664641 5.176977 2.418705 8.154257 2.405277 8.697957 1.406812 9.455942 1.407976 9.948752 0.000000 7.471289 4.067799 8.678262 4.082393 11.967050 1.814741 5.158384 6.468259 4.254800 7.665092 2.841393 5.178025 8.157334 2.418820 8.695436 2.405179 9.458496 1.406778 9.946462 1.408007 10.257601 0.000000 4.036782 4.263653 2.632142 5.000997 6.572240 8.459605 3.191324 1.024476 2.481837 2.080215 3.844329 2.087991 3.331180 4.570625 2.668565 4.900416 4.524110 5.968777 4.051246 6.229095 4.782737 6.653481 0.000000 4.264135 4.039149 5.003379 2.628560 8.461745 6.571207 3.190698 2.483715 1.024566 3.846536 2.079608 2.087906 4.572400 3.331686 4.902700 2.666530 5.970650 4.524041 6.231423 4.049421 6.655563 4.781835 2.421058 0.000000 2.873927 7.910370 5.718582 8.126882 2.928800 11.588812 4.994681 4.664840 6.492663 3.464132 7.548325 5.230263 2.174280 8.191787 3.895517 8.328575 1.092297 9.373351 3.452072 9.512748 2.182578 9.955982 5.466627 6.660810 0.000000 7.913718 2.873460 8.118247 5.718613 11.583889 2.928844 4.996985 6.491341 4.665103 7.546189 3.464181 5.231635 8.191663 2.174229 8.322863 3.895250 9.371963 1.092299 9.506500 3.452008 9.951745 2.182533 6.659067 5.466910 9.969146 0.000000 5.718967 7.413564 2.906339 9.465637 2.930591 12.484503 5.946448 4.643523 6.890293 3.474118 8.121666 5.745936 3.915512 8.445601 2.177554 9.317457 3.453676 9.793666 1.092003 10.573873 2.186386 10.757104 4.763034 7.068815 4.359393 10.181475 0.000000 7.422746 5.718974 9.462119 2.906435 12.488906 2.930652 5.947641 6.891260 4.643370 8.124318 3.474303 5.746391 8.451411 3.915563 9.317781 2.177530 9.799723 3.453617 10.575130 1.091997 10.760910 2.186425 7.066343 4.760683 10.189514 4.359365 11.475257 0.000000 0.3528921 0.0731834 0.0677240 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= 252 252 252 252 252 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 14196 NPrTT= 68370 LenC2= 10645 LenP2D= 31382. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 4.91D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 250 250 250 250 250 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -3442.21458771568 -3442.13687806187 0.077709653807 -3442.50488326868 -0.368005206804 -3442.21367016784 0.291213100832 -3442.60557908356 -0.391908915719 -3442.64959004835 -0.044010964788 -3442.65133394033 -0.001743891975 -3442.65158342470 -0.000249484370 -3442.65161849219 -0.000035067498 -3442.65188851157 -0.000270019379 -3442.65188851248 -0.000000000903 -3442.65188905169 -0.000000539211 -3442.65188953974 -0.000000488052 -3442.65188969944 -0.000000159702 -3442.65188970112 -0.000000001673 -3442.65188970143 -0.000000000313 -3442.65188970151 -0.000000000082 -3442.65188970 17 3.433303226260e+03 -1.322914653610e+04 3.813437211067e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188516. IVT= 257166 IEndB= 257166 NGot= 939524096 MDV= 165429461 LenX= 165429461 LenY= 165350620 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.20029761e-02 5.64919882e-03 1.51730854e+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 25 26 27 28 17 17 17 17 17 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.018287300 0.028975753 0.005285988 -0.018235592 -0.028235239 0.005292017 0.019162543 -0.030035732 0.005661288 -0.019141170 0.029403984 0.005642091 -0.039914022 -0.000047112 -0.011981390 0.039907576 0.000043719 -0.012017248 0.000317089 -0.000186344 -0.039641810 0.018835553 -0.005150214 0.021254501 -0.007480052 0.005303616 0.020273849 0.022695542 0.002532329 -0.005191775 -0.039495962 -0.002264561 0.000378150 -0.003978134 0.000119235 0.018181047 -0.022911592 -0.016244281 -0.008061371 0.026522808 0.012258415 -0.009102961 -0.026282694 0.017679955 -0.007708153 0.030036497 -0.013872676 -0.008792874 -0.009141608 0.013591144 -0.002940002 0.009797175 -0.014187693 -0.003148337 -0.009419089 -0.014038748 -0.001669634 0.009965230 0.014598280 -0.001877217 0.031892905 -0.000008334 0.009517144 -0.031829061 -0.000027793 0.009547161 0.001635039 -0.001349974 0.006622049 -0.001342310 0.001057003 0.006607631 -0.001438797 0.003705540 -0.000433896 0.001474734 -0.003624550 -0.000447139 -0.001517946 -0.003765681 -0.000609823 0.001598040 0.003769959 -0.000639286 0.039914022 0.015940250 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -3442.68824228146 -3442.68846448401 -0.000222202551 -3442.68843981383 0.000024670178 -3442.68846844051 -0.000028626680 -3442.68880383686 -0.000335396346 -3442.68880386427 -0.000000027411 -3442.68880394407 -0.000000079804 -3442.68880449448 -0.000000550413 -3442.68880457192 -0.000000077431 -3442.68880457390 -0.000000001987 -3442.68880457421 -0.000000000310 -3442.68880457427 -0.000000000054 -3442.68880457422 0.000000000045 -3442.68880457 13 3.431734379607e+03 -1.315626446700e+04 3.777772032766e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188516. IVT= 257166 IEndB= 257166 NGot= 939524096 MDV= 165429461 LenX= 165429461 LenY= 165350620 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= 39340 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 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 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 V V V V V V V V V V V V V V V -100.737181 -100.737155 -100.724184 -100.724175 -100.724099 -100.724087 -18.758719 -14.061813 -14.061766 -10.056032 -10.002494 -10.002486 -9.999303 -9.999291 -9.998490 -9.998478 -9.996355 -9.996329 -9.952623 -9.952620 -9.950230 -9.950214 -9.216054 -9.216031 -9.203134 -9.203125 -9.203023 -9.203003 -7.041888 -7.041866 -7.029215 -7.029200 -7.029164 -7.029155 -7.028078 -7.028052 -7.027676 -7.027651 -7.015024 -7.015015 -7.014890 -7.014875 -7.014658 -7.014650 -7.014366 -7.014352 -0.991017 -0.901915 -0.894151 -0.849709 -0.839191 -0.818509 -0.818400 -0.810478 -0.805648 -0.762777 -0.761333 -0.712457 -0.699191 -0.699159 -0.685061 -0.614789 -0.589556 -0.585757 -0.571120 -0.554657 -0.536050 -0.526752 -0.506710 -0.474784 -0.472785 -0.458667 -0.449813 -0.432838 -0.431646 -0.419536 -0.419486 -0.405491 -0.400673 -0.387633 -0.382050 -0.379273 -0.378351 -0.367082 -0.365278 -0.339858 -0.338029 -0.335738 -0.334970 -0.306257 -0.305339 -0.295261 -0.291659 -0.291477 -0.285591 -0.284860 -0.282345 -0.276192 -0.269369 -0.246426 -0.245768 -0.243503 -0.226518 -0.222319 -0.081420 -0.079524 -0.078395 -0.075443 -0.070347 -0.070072 -0.026432 -0.017115 -0.016687 -0.011336 -0.010412 0.036236 0.056428 0.062563 0.074244 0.107380 0.113385 0.123640 0.133896 0.136268 0.139742 0.160414 0.169481 0.171283 0.176197 0.212971 0.229110 0.232493 0.240865 0.245702 0.251952 0.252141 0.254724 0.267713 0.268687 0.294445 0.305298 0.310522 0.310957 0.320449 0.320586 0.325708 0.326655 0.332912 0.335138 0.338337 0.352114 0.357958 0.364495 0.369713 0.372495 0.378027 0.378409 0.384216 0.386009 0.395723 0.405789 0.419305 0.425514 0.435655 0.436440 0.457710 0.469174 0.481008 0.484270 0.498068 0.500039 0.502884 0.513512 0.527711 0.545519 0.547657 0.558349 0.565205 0.578631 0.582369 0.609983 0.611292 0.613389 0.628309 0.636268 0.651411 0.651863 0.656882 0.669788 0.674024 0.680788 0.683447 0.698496 0.724579 0.728535 0.737289 0.739473 0.751312 0.752261 0.755456 0.756389 0.780722 0.797773 0.821340 0.831218 0.844403 0.862106 0.862503 0.883118 0.894020 0.909411 0.935461 0.946506 0.954672 0.974154 0.983299 1.018145 1.023966 1.045223 1.049550 1.086935 1.092141 1.112954 1.144818 1.156621 1.182991 1.219227 1.238630 1.272983 1.342852 1.351523 1.435441 1.476217 1.706952 5.844787 5.845765 5.856957 5.857202 5.871313 5.874231 5.875193 5.877469 5.879285 5.879784 5.884421 5.887348 5.896405 5.896903 5.897078 5.897465 5.916880 5.940099 8.714271 8.742078 8.832345 8.832522 8.849818 8.887623 22.198683 22.265781 22.386271 22.482522 22.486037 22.535332 22.538286 22.615118 22.617187 22.640928 22.641248 22.739805 22.740571 31.469087 31.502575 41.545214 217.602149 217.634767 217.742644 217.743370 217.761286 217.805113 137.016876 137.016876 137.016879 137.016879 137.016811 137.016812 29.116706 22.045153 22.045209 15.959673 15.955448 15.955495 15.955266 15.955948 15.955680 15.955718 15.956563 15.956573 15.953873 15.954006 15.953900 15.953932 21.398310 21.398306 21.398181 21.398180 21.398310 21.398282 20.479275 20.479267 20.478673 20.478677 20.478818 20.478818 20.497467 20.497471 20.498038 20.498033 20.497827 20.497827 20.497904 20.497908 20.497864 20.497863 20.498048 20.498069 2.353162 2.181538 1.850380 1.907464 1.975685 2.560572 2.557873 2.571325 2.664073 2.702716 2.657900 2.058686 2.109761 2.111071 2.160509 1.972503 1.744505 1.823835 1.951508 1.807330 1.509392 1.464028 1.504467 1.456109 1.424834 1.931487 2.088994 1.816651 1.740326 1.703122 1.704734 1.409751 1.193824 1.359510 2.215130 2.184595 2.042091 1.869213 1.793251 1.709296 1.796664 1.724636 1.734252 2.340410 2.384848 2.216805 2.407079 2.365675 2.376012 2.428412 2.314944 2.095478 2.104379 1.784359 1.811464 2.326433 1.996274 1.848177 1.875373 1.955742 1.770434 1.883402 2.273404 2.558497 2.190683 2.778094 2.770682 2.773577 2.782449 1.537437 2.055278 1.969490 1.580566 1.885887 1.536966 1.660475 1.494728 1.651379 1.490033 2.176414 1.123307 1.822760 1.237790 1.540618 1.755922 1.319436 1.756645 1.570850 1.319822 1.243439 1.792190 1.830509 1.440644 1.570037 1.962496 1.421179 1.471123 1.555002 1.674687 1.643325 2.301545 1.800671 2.538502 1.951579 1.904049 2.190822 2.475135 2.011330 2.195043 1.986071 2.265241 2.007954 1.773789 1.846902 1.896090 1.928786 1.879890 1.622682 1.710720 1.939892 2.719206 2.529083 2.753220 2.263710 2.062605 2.129417 2.946093 2.917159 3.013757 3.463754 2.211609 2.313319 2.464932 2.304510 2.669782 3.158415 3.178411 3.169781 3.195625 3.120053 2.888133 2.780158 3.015178 3.117139 3.188545 3.189576 3.027637 2.834882 2.362259 2.850708 2.738061 2.713385 2.741629 2.917496 2.884868 2.940781 2.875823 2.943503 2.712782 2.900162 2.833464 2.836672 2.821100 2.902932 3.034439 3.002081 3.026817 3.125646 3.188629 3.255393 3.093246 3.132325 3.172465 3.225429 3.212275 3.258232 3.250158 3.623586 3.780616 2.956997 3.275631 2.945994 3.299035 3.124655 3.263972 3.872792 4.126248 5.208056 16.517353 16.517257 16.516273 16.516490 16.527472 16.563559 16.530029 16.557326 16.537320 16.539180 16.536776 16.556054 16.559095 16.550947 16.529590 16.571985 16.509047 16.509822 34.812984 34.829708 34.893413 34.894286 34.898160 34.920118 57.408123 57.405832 57.394639 57.406421 57.406515 57.407484 57.407489 57.395650 57.395445 57.397187 57.397274 57.384147 57.383970 80.071283 80.073500 105.844277 561.830538 561.867194 561.989348 561.989466 562.000341 562.048411 3.431734379607D+03 PT4648.800S Mon May 1 21:37:16 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 Cl Cl Cl Cl Cl Cl O N N C C C C C C C C C C C C C H H H H H H 0.040966 0.043782 0.039226 0.041673 0.024024 0.024757 -0.197871 -0.511323 -0.513250 0.691857 0.704728 0.249508 -0.294164 -0.296607 -0.298550 -0.302476 -0.214401 -0.213563 -0.211218 -0.210241 -0.158319 -0.161461 0.301158 0.301735 0.280568 0.280883 0.279127 0.279451 0.00000 -100.72409 -18.75872 -14.06181 -14.06177 -10.05603 -10.00249 -10.00249 -9.99930 -9.99929 -9.99849 -9.99848 -9.99635 -9.99633 -9.95262 -9.95262 -9.95023 -9.95021 -9.21605 -9.21603 -9.20313 -9.20313 -9.20302 -9.20300 -7.04189 -7.04187 -7.02921 -7.02920 -7.02916 -7.02916 -7.02808 -7.02805 -7.02768 -7.02765 -7.01502 -7.01502 -7.01489 -7.01488 -7.01466 -7.01465 -7.01437 -7.01435 -0.99102 -0.90191 -0.89415 -0.84971 -0.83919 -0.81851 -0.81840 -0.81048 -0.80565 -0.76278 -0.76133 -0.71246 -0.69919 -0.69916 -0.68506 -0.61479 -0.58956 -0.58576 -0.57112 -0.55466 -0.53605 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74385 1.22399 0.97505 1.00946 1.09379 0.93090 1.79716 1.78779 1.80223 0.22745 0.22852 0.22738 0.85524 0.73264 0.91634 0.83027 0.67157 0.94792 0.74385 1.22399 0.97505 1.00947 1.09379 0.93090 1.79713 1.78782 1.80223 0.22746 0.22851 0.22738 0.85486 0.73298 0.91635 0.82979 0.67212 0.94795 0.74384 1.22400 0.97484 1.01000 1.09065 0.93268 1.80128 1.79000 1.79599 0.22730 0.22837 0.22807 0.90582 0.76032 0.83471 0.92160 0.71912 0.84370 0.74384 1.22400 0.97484 1.01000 1.09063 0.93276 1.80130 1.78999 1.79598 0.22730 0.22837 0.22807 0.90603 0.76021 0.83456 0.92203 0.71916 0.84354 0.74384 1.22401 0.97473 1.01018 1.09151 0.92755 1.78404 1.80332 1.79999 0.22872 0.22721 0.22776 0.68585 0.93121 0.88569 0.60032 0.96535 0.91530 0.74384 1.22401 0.97473 1.01018 1.09151 0.92755 1.78404 1.80332 1.79999 0.22872 0.22721 0.22776 0.68584 0.93119 0.88572 0.60026 0.96537 0.91533 1.13253 0.85913 0.97840 0.85434 1.29566 1.05335 1.02939 0.39818 0.37639 0.20494 1.15910 0.83118 0.81574 0.75261 0.93780 1.18383 1.00771 0.12217 0.47223 0.21866 1.15910 0.83118 0.81577 0.75292 0.93765 1.18363 1.00781 0.12229 0.47199 0.21897 1.17430 0.81404 0.75797 0.25529 0.83685 0.89561 0.85989 -0.07853 -0.31444 0.05781 1.17430 0.81404 0.75798 0.25533 0.83698 0.89551 0.85981 -0.07923 -0.31361 0.05747 1.17450 0.81435 0.79163 0.16747 0.83569 0.78429 0.86104 0.13509 0.15401 0.05609 1.17445 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Cl Cl O N N C C C C C C C C C C C C C H H H H H H -0.001566 -0.001640 -0.032306 -0.032609 -0.026583 -0.026582 -0.182313 -0.501039 -0.501294 0.741222 0.741419 0.225850 -0.239330 -0.239515 -0.290016 -0.290085 -0.231386 -0.231184 -0.232926 -0.233021 -0.095360 -0.095427 0.316895 0.316718 0.285205 0.285189 0.285838 0.285847 0.00000 -7.59441641e-04 4.17703123e-04 1.38900165e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0019 0.0011 3.5305 3.5305 -165.5591 -165.8680 -166.4310 1.4652 -0.0021 0.0221 0.3936 0.0847 -0.4783 1.4652 -0.0021 0.0221 0.1276 -0.1272 10.5378 0.0063 0.0465 6.1330 0.0228 -0.0185 -7.9046 17.9018 -15933.4557 -2389.4523 -1140.8889 -262.5312 0.1048 -364.5158 -0.6345 -0.3648 -0.5647 -2845.3668 -2815.9254 -585.7452 -0.2953 -0.1146 -161.0038 0 -3442.6888046 4.224E-9 9.127E-5 0.292631,0.062972,-0.3556029,1.0893658,-0.0015725,0.016399 C01 [X(C13H6Cl6N2O1)] -0.0007594 0.0004177 1.3890016 @ -0.000063765 0.000092130 0.000007716 0.000000803 -0.000030353 -0.000000634 0.000017357 -0.000053275 0.000037871 0.000016471 0.000016507 0.000002478 -0.000048530 -0.000011628 -0.000012083 0.000055506 0.000009852 -0.000015913 0.000033143 0.000064239 0.000301092 -0.000130524 0.000026516 -0.000111258 0.000027936 0.000197918 -0.000121435 0.000036808 -0.000055542 0.000110596 0.000050817 0.000092594 0.000071096 0.000082869 -0.000342290 -0.000128932 -0.000044293 -0.000164141 0.000003967 0.000037364 0.000163050 0.000048019 0.000086526 0.000243720 -0.000072442 -0.000156657 -0.000178636 -0.000045888 0.000023249 0.000070727 -0.000045081 -0.000045113 -0.000080992 -0.000051684 -0.000066957 -0.000039965 -0.000012185 0.000091736 0.000019115 -0.000027379 0.000148549 -0.000039776 0.000086255 -0.000158869 0.000069668 0.000105527 -0.000024806 0.000018863 -0.000077083 0.000029415 -0.000088862 -0.000052591 -0.000005011 -0.000041127 0.000014638 0.000007335 0.000040913 0.000014309 0.000018473 0.000016995 -0.000014367 -0.000019834 -0.000016220 -0.000014607 412.86989999999986 AuxInfo=1/0/N:17,19,18,20,21,22,13,15,14,16,10,11,12,5,6,1,3,2,4,8,9,7/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(14,15)(16,17,18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,22.1/rA:28ClClClClClClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;s8;s9;s7s8s9;s1s10;s2s11;s3s10;s4s11;s13;s14;s15;s16;s5s17s19;s6s18s20;s8;s9;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000030208 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H6Cl6N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 412.86989999999986 0 1 AuxInfo=1/0/N:17,19,18,20,21,22,13,15,14,16,10,11,12,5,6,1,3,2,4,8,9,7/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(14,15)(16,17,18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,22.1/rA:28ClClClClClClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;s8;s9;s7s8s9;s1s10;s2s11;s3s10;s4s11;s13;s14;s15;s16;s5s17s19;s6s18s20;s8;s9;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24320.inp" -scrdir="/scratch/" chk=000030208-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 000030208 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 35 35 35 35 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 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 3 3 3 3 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000341 0.000101 0.015519 0.004663 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.214454e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2504.0693176420 280 624 280 104 104 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 28 28 28 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 0 412.86989999999986 AuxInfo=1/0/N:17,19,18,20,21,22,13,15,14,16,10,11,12,5,6,1,3,2,4,8,9,7/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(14,15)(16,17,18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,22.1/rA:28ClClClClClClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;s8;s9;s7s8s9;s1s10;s2s11;s3s10;s4s11;s13;s14;s15;s16;s5s17s19;s6s18s20;s8;s9;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.278281 0.000000 5.588641 5.298035 0.000000 5.306738 5.589004 7.612975 0.000000 5.525684 9.107294 5.548928 10.421007 0.000000 9.114590 5.525440 10.414292 5.549093 13.640514 0.000000 3.180137 3.183274 4.741820 4.741909 6.820217 6.822215 0.000000 3.121454 4.175450 3.037012 4.861709 6.069309 8.269587 2.368743 0.000000 4.177188 3.122502 4.859867 3.036592 8.269645 6.069468 2.369215 2.325573 0.000000 2.804300 5.112334 2.793733 6.058794 4.655821 9.437399 2.913003 1.413782 3.668832 0.000000 5.116048 2.804599 6.054651 2.793837 9.436923 4.656066 2.913755 3.668461 1.413708 4.941956 0.000000 3.222270 3.224710 4.120175 4.119855 6.955046 6.956128 1.251266 1.418454 1.418847 2.487983 2.488391 0.000000 1.808176 6.017090 4.096949 6.344273 4.091138 9.878136 3.229180 2.492869 4.407387 1.422344 5.567850 3.168352 0.000000 6.019734 1.808227 6.337601 4.097042 9.874705 4.091233 3.230968 4.406245 2.493192 5.566198 1.422412 3.169537 6.267992 0.000000 4.095420 5.641620 1.823144 7.303906 4.079942 10.457411 4.008858 2.466435 4.727079 1.422078 5.993097 3.620749 2.412988 6.442380 0.000000 5.648666 4.095485 7.300932 1.823445 10.460226 4.079839 4.009700 4.727854 2.466295 5.995128 1.422139 3.621104 6.446806 2.412846 7.155200 0.000000 2.758304 7.131148 4.626392 7.713030 2.785136 11.145819 4.402268 3.784364 5.793170 2.479879 6.929887 4.506144 1.407849 7.539956 2.803296 7.825629 0.000000 7.135334 2.758129 7.705772 4.626426 11.142876 2.785152 4.404351 5.792309 3.784606 6.928724 2.479985 4.507382 7.540906 1.407884 7.821296 2.803030 8.791566 0.000000 4.627734 6.829694 2.778106 8.532928 2.783522 11.684617 5.031277 3.771551 6.049992 2.489410 7.290691 4.851628 2.823568 7.701877 1.404356 8.434904 2.461267 9.052346 0.000000 6.837539 4.627762 8.528783 2.778257 11.687222 2.783533 5.032616 6.050595 3.771517 7.292505 2.489636 4.852259 7.706494 2.823626 8.434259 1.404290 9.056869 2.461187 9.702380 0.000000 4.067897 7.464761 4.082207 8.684231 1.814775 11.967090 5.156517 4.254607 6.468300 2.841114 7.664640 5.176977 2.418705 8.154257 2.405276 8.697957 1.406811 9.455942 1.407977 9.948751 0.000000 7.471289 4.067800 8.678262 4.082394 11.967050 1.814741 5.158384 6.468259 4.254801 7.665093 2.841394 5.178026 8.157334 2.418821 8.695436 2.405179 9.458497 1.406778 9.946462 1.408008 10.257601 0.000000 4.036781 4.263652 2.632142 5.000996 6.572240 8.459604 3.191324 1.024476 2.481837 2.080215 3.844328 2.087990 3.331181 4.570625 2.668565 4.900416 4.524110 5.968776 4.051246 6.229094 4.782737 6.653481 0.000000 4.264134 4.039149 5.003379 2.628559 8.461745 6.571206 3.190698 2.483715 1.024566 3.846536 2.079607 2.087905 4.572400 3.331686 4.902700 2.666529 5.970650 4.524041 6.231423 4.049421 6.655563 4.781835 2.421057 0.000000 2.873927 7.910370 5.718582 8.126882 2.928800 11.588812 4.994681 4.664841 6.492663 3.464132 7.548325 5.230264 2.174280 8.191788 3.895518 8.328574 1.092297 9.373351 3.452072 9.512748 2.182578 9.955983 5.466627 6.660810 0.000000 7.913717 2.873460 8.118246 5.718612 11.583889 2.928844 4.996985 6.491340 4.665103 7.546189 3.464181 5.231635 8.191663 2.174229 8.322863 3.895250 9.371963 1.092298 9.506499 3.452008 9.951745 2.182533 6.659067 5.466910 9.969145 0.000000 5.718967 7.413564 2.906339 9.465637 2.930591 12.484503 5.946448 4.643523 6.890294 3.474118 8.121666 5.745936 3.915512 8.445601 2.177554 9.317457 3.453676 9.793666 1.092003 10.573873 2.186386 10.757104 4.763035 7.068815 4.359393 10.181475 0.000000 7.422745 5.718974 9.462118 2.906435 12.488906 2.930652 5.947641 6.891260 4.643370 8.124318 3.474302 5.746391 8.451411 3.915563 9.317781 2.177530 9.799723 3.453617 10.575130 1.091997 10.760910 2.186425 7.066342 4.760683 10.189514 4.359365 11.475257 0.000000 C13H6Cl6N2O 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 0 412.86989999999986 AuxInfo=1/0/N:17,19,18,20,21,22,13,15,14,16,10,11,12,5,6,1,3,2,4,8,9,7/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(14,15)(16,17,18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,22.1/rA:28ClClClClClClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;s8;s9;s7s8s9;s1s10;s2s11;s3s10;s4s11;s13;s14;s15;s16;s5s17s19;s6s18s20;s8;s9;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3528921 0.0731834 0.0677240 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= 14196 NPrTT= 68370 LenC2= 10645 LenP2D= 31382. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 4.91D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 250 250 250 250 250 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -3442.29995094077 -3441.71394530308 0.586005637691 -3442.34163322774 -0.627687924662 -3442.55094160539 -0.209308377652 -3442.66022191188 -0.109280306487 -3442.68297260456 -0.022750692686 -3442.68780005613 -0.004827451572 -3442.68847887853 -0.000678822396 -3442.68851846328 -0.000039584754 -3442.68853493102 -0.000016467736 -3442.68873346576 -0.000198534744 -3442.68873200439 0.000001461373 -3442.68873413530 -0.000002130905 -3442.68873417385 -0.000000038553 -3442.68873432502 -0.000000151167 -3442.68873432969 -0.000000004672 -3442.68873433037 -0.000000000687 -3442.68873433029 0.000000000084 -3442.68873433 18 3.431734622170e+03 -1.315626525203e+04 3.777772577890e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785188964. IVT= 257614 IEndB= 257614 NGot= 939524096 MDV= 165429013 LenX= 165429013 LenY= 165350172 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= 39340 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784940277. 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.10D-14 1.15D-09 XBig12= 6.31D+02 1.38D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.10D-14 1.15D-09 XBig12= 1.21D+02 2.67D+00. 84 vectors produced by pass 2 Test12= 2.10D-14 1.15D-09 XBig12= 8.33D-01 1.08D-01. 84 vectors produced by pass 3 Test12= 2.10D-14 1.15D-09 XBig12= 1.91D-03 5.17D-03. 83 vectors produced by pass 4 Test12= 2.10D-14 1.15D-09 XBig12= 5.26D-07 6.62D-05. 31 vectors produced by pass 5 Test12= 2.10D-14 1.15D-09 XBig12= 1.16D-10 9.19D-07. 3 vectors produced by pass 6 Test12= 2.10D-14 1.15D-09 XBig12= 3.10D-14 1.73D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 453 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 341.987 17.923 200.409 0.032 0.001 139.089 547.408 49.663 398.360 0.068 -0.001 274.471 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2560.300S Mon May 1 21:48:06 2017 -100.73717 -100.73714 -100.72418 -100.72418 -100.72410 -100.72408 -18.75873 -14.06181 -14.06176 -10.05603 -10.00249 -10.00248 -9.99930 -9.99929 -9.99849 -9.99847 -9.99635 -9.99633 -9.95262 -9.95262 -9.95023 -9.95021 -9.21604 -9.21602 -9.20313 -9.20313 -9.20302 -9.20300 -7.04188 -7.04186 -7.02921 -7.02920 -7.02917 -7.02916 -7.02807 -7.02804 -7.02766 -7.02764 -7.01502 -7.01501 -7.01489 -7.01487 -7.01466 -7.01465 -7.01436 -7.01435 -0.99102 -0.90192 -0.89415 -0.84971 -0.83919 -0.81851 -0.81840 -0.81048 -0.80565 -0.76278 -0.76133 -0.71246 -0.69919 -0.69916 -0.68506 -0.61479 -0.58955 -0.58575 -0.57112 -0.55466 -0.53605 -0.52675 -0.50671 -0.47478 -0.47278 -0.45867 -0.44981 -0.43284 -0.43164 -0.41953 -0.41948 -0.40549 -0.40067 -0.38763 -0.38205 -0.37927 -0.37835 -0.36708 -0.36528 -0.33985 -0.33803 -0.33574 -0.33497 -0.30625 -0.30533 -0.29526 -0.29165 -0.29147 -0.28559 -0.28485 -0.28234 -0.27619 -0.26937 -0.24642 -0.24577 -0.24351 -0.22652 -0.22232 -0.08142 -0.07952 -0.07839 -0.07544 -0.07034 -0.07007 -0.02643 -0.01711 -0.01668 -0.01133 -0.01041 0.03624 0.05643 0.06256 0.07425 0.10738 0.11339 0.12364 0.13391 0.13627 0.13974 0.16041 0.16956 0.17128 0.17622 0.21305 0.22912 0.23251 0.24091 0.24578 0.25195 0.25214 0.25474 0.26775 0.26871 0.29448 0.30531 0.31054 0.31097 0.32045 0.32059 0.32570 0.32666 0.33295 0.33514 0.33833 0.35212 0.35798 0.36450 0.36971 0.37249 0.37804 0.37842 0.38422 0.38601 0.39572 0.40579 0.41930 0.42552 0.43568 0.43646 0.45770 0.46919 0.48102 0.48429 0.49810 0.50005 0.50290 0.51352 0.52771 0.54552 0.54766 0.55836 0.56520 0.57863 0.58240 0.60999 0.61131 0.61340 0.62832 0.63628 0.65143 0.65189 0.65689 0.66980 0.67404 0.68080 0.68344 0.69850 0.72459 0.72857 0.73729 0.73950 0.75132 0.75226 0.75547 0.75641 0.78074 0.79780 0.82135 0.83122 0.84442 0.86211 0.86254 0.88312 0.89403 0.90943 0.93548 0.94648 0.95465 0.97415 0.98329 1.01816 1.02399 1.04527 1.04955 1.08694 1.09219 1.11296 1.14484 1.15662 1.18300 1.21923 1.23864 1.27300 1.34285 1.35152 1.43546 1.47625 1.70694 5.84478 5.84575 5.85695 5.85719 5.87130 5.87422 5.87518 5.87746 5.87928 5.87977 5.88443 5.88736 5.89640 5.89690 5.89707 5.89747 5.91688 5.94010 8.71427 8.74208 8.83235 8.83252 8.84981 8.88762 22.19869 22.26578 22.38627 22.48252 22.48604 22.53533 22.53829 22.61512 22.61719 22.64093 22.64125 22.73981 22.74057 31.46909 31.50258 41.54521 217.60215 217.63477 217.74265 217.74338 217.76129 217.80512 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 Cl Cl Cl Cl Cl Cl O N N C C C C C C C C C C C C C H H H H H H -0.001620 -0.001692 -0.032331 -0.032634 -0.026592 -0.026588 -0.182344 -0.501193 -0.501449 0.741266 0.741474 0.226099 -0.239248 -0.239441 -0.290026 -0.290102 -0.231385 -0.231178 -0.232936 -0.233026 -0.095342 -0.095412 0.316891 0.316713 0.285211 0.285194 0.285842 0.285850 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 20 21 22 Cl Cl Cl Cl Cl Cl O N N C C C C C C C C C C C C C -0.001620 -0.001692 -0.032331 -0.032634 -0.026592 -0.026588 -0.182344 -0.184302 -0.184736 0.741266 0.741474 0.226099 -0.239248 -0.239441 -0.290026 -0.290102 0.053825 0.054015 0.052906 0.052824 -0.095342 -0.095412 0.00000 -6.49921162e-04 1.82996375e-03 1.38900993e+00 3.41986974e+02 1.79225262e+01 2.00409005e+02 3.22020972e-02 5.04831930e-04 1.39088850e+02 -5.4067 -5.2968 -1.8767 -0.0024 0.0016 0.0017 15.2025 18.3819 22.8936 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 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 15.1989 18.3814 22.8934 45.2908 71.3951 89.9836 94.6504 130.2661 135.5636 140.1253 171.0134 174.9962 185.4887 193.5737 198.0720 198.6106 216.8500 266.7671 312.1403 336.0599 336.8045 349.8428 351.2720 371.4300 409.5136 409.5536 463.9957 474.3261 501.5290 502.8355 513.7832 518.4732 541.5878 555.7070 575.1747 655.6352 674.5844 699.1395 711.5570 745.2437 747.5751 756.7496 809.0502 847.1880 853.7615 853.7843 865.8305 865.8496 884.1418 985.6831 1050.7297 1063.9438 1110.0385 1112.5915 1169.7219 1183.7747 1190.0480 1265.0250 1280.9468 1336.9038 1341.4459 1378.9141 1379.0042 1434.0223 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