Gaussian 09 GINC-KIMIK2031 CBGUSER 000292087 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 279.0765999999998 0 1 AuxInfo=1/0/N:14,8,9,6,7,16,12,18,13,17,5,10,4,19,15,11,2,1,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:31ClClO1C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;;s3s4;s10;s11s12;s5;s1s10;s10;s15;s16;s2s17s18;s6;s7;s8;s9;s12;s13;s14;s14;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4674.inp" -scrdir="/scratch/" chk=000292087.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000292087 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 16 12 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 15.9949146 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 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 0 0 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 4 4 5 5 5 6 6 7 7 8 9 10 10 10 11 12 12 13 14 14 14 15 16 16 17 17 18 18 15 19 11 6 7 11 8 9 14 8 20 9 21 22 23 12 15 16 13 13 24 25 26 27 28 17 18 29 19 30 19 31 1.7204 1.7217 1.2156 1.4027 1.405 1.4904 1.4059 1.4051 1.4927 1.3944 1.0911 1.394 1.094 1.0881 1.0883 1.4711 1.4059 1.4058 1.4916 1.3378 1.1001 1.0899 1.0987 1.0985 1.1013 1.3958 1.3966 1.0921 1.397 1.0917 1.3979 1.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 8 8 9 4 4 8 4 4 9 5 5 6 5 5 7 12 12 15 3 3 4 10 10 13 11 11 12 5 5 5 26 26 27 1 1 10 10 10 18 15 15 19 16 16 19 2 2 17 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 7 11 11 9 14 14 8 20 20 9 21 21 6 22 22 7 23 23 15 16 16 4 13 13 13 24 24 12 25 25 26 27 28 27 28 28 10 17 17 18 29 29 19 30 30 19 31 31 17 18 18 119.4947 122.0468 118.4421 119.4979 120.2318 120.264 120.2418 120.2 119.5545 120.3783 119.1683 120.4529 120.2654 119.933 119.8013 120.1129 120.0685 119.8174 120.4605 121.1568 118.3754 121.7461 121.4668 116.7778 123.3814 115.3808 121.2375 121.3127 115.771 122.9122 112.4548 112.5334 110.5899 106.9298 106.9773 107.0279 119.2591 118.642 122.0965 120.7579 119.441 119.7988 117.7369 121.085 121.1781 119.0051 120.5261 120.4688 118.8569 119.1158 122.0274 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 11 11 6 6 11 11 6 6 7 7 9 9 14 14 8 8 14 14 8 8 8 9 9 9 4 4 20 20 4 4 21 21 15 15 16 16 12 12 16 16 12 12 15 15 3 3 4 4 10 10 24 24 1 1 10 10 10 10 29 29 15 15 30 30 16 16 31 31 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 14 14 14 14 14 14 8 8 8 8 9 9 9 9 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 8 20 8 20 9 21 9 21 3 13 3 13 6 22 6 22 7 23 7 23 26 27 28 26 27 28 5 22 5 22 5 23 5 23 13 24 13 24 1 17 1 17 18 29 18 29 12 25 12 25 11 25 11 25 19 30 19 30 19 31 19 31 2 18 2 18 2 17 2 17 0.722 -178.5831 179.2248 -0.0802 -1.1148 178.6248 -179.6716 0.068 -155.1843 25.9103 23.3338 -155.5716 -0.5309 179.2697 -179.6205 0.1802 0.1398 -179.4621 179.229 -0.3729 -150.5117 -29.674 89.9655 30.4058 151.2435 -89.117 0.0974 -179.7035 179.4069 -0.394 0.6848 -179.7122 -179.0514 0.5515 -131.9733 47.8247 49.0302 -131.1718 1.3107 -179.2585 -179.6654 -0.2345 178.9703 -0.4771 -0.0466 -179.494 34.4629 -144.823 -146.6285 34.0857 -179.192 0.0419 1.0214 -179.7446 179.7598 -0.342 0.3255 -179.7762 0.2211 -179.7292 179.6665 -0.2838 179.8682 -0.1422 -0.0299 179.9597 179.8639 -0.1257 -0.1858 179.8246 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 186 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= 10731 NPrTT= 53734 LenC2= 8700 LenP2D= 27428. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.82D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.00345 0.00457 0.00587 0.01548 0.01694 0.01731 0.01932 0.01956 0.02004 0.02030 0.02058 0.02068 0.02075 0.02089 0.02095 0.02107 0.02117 0.02124 0.02127 0.02131 0.02166 0.02204 0.02325 0.02712 0.04499 0.07136 0.07314 0.14086 0.15145 0.15864 0.15915 0.15959 0.15991 0.16004 0.16008 0.16026 0.16057 0.16085 0.16203 0.17365 0.20953 0.21934 0.22095 0.22440 0.22791 0.23615 0.24006 0.24220 0.24859 0.24931 0.25060 0.26160 0.26902 0.29497 0.32380 0.33282 0.33402 0.33511 0.33577 0.33826 0.33889 0.34030 0.34371 0.34608 0.34622 0.34718 0.34773 0.34953 0.35019 0.35266 0.37202 0.40339 0.41466 0.41828 0.42104 0.44053 0.44903 0.45160 0.45707 0.46008 0.46427 0.46553 0.49205 0.54306 0.57827 0.88228 RFO step: Lambda=-1.73360650D-07. 1 2 3 0.00202971 0.00000358 0.00000000 0.00000297 0.00000005 0.00000005 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 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 3.44525 3.43152 2.41208 2.68679 2.68815 2.83915 2.68138 2.68725 2.86613 2.66457 2.06840 2.65556 2.06935 2.07227 2.07238 2.77116 2.69573 2.70111 2.81689 2.58794 2.07485 2.06798 2.08652 2.08595 2.09324 2.66019 2.65468 2.06773 2.65813 2.06385 2.66629 2.06581 2.06253 2.16614 2.05448 2.05937 2.11248 2.11121 2.10614 2.11125 2.06573 2.11084 2.05432 2.11801 2.11494 2.08217 2.08608 2.11253 2.08217 2.08849 2.12225 2.13809 2.02284 2.09540 2.10380 2.08398 2.21469 2.04468 2.02382 2.09870 2.06848 2.11600 1.94664 1.94868 1.93381 1.88859 1.87000 1.87262 2.10589 2.02869 2.14860 2.14014 2.07493 2.06810 2.06160 2.10726 2.11432 2.06936 2.11101 2.10282 2.07482 2.08454 2.12383 -0.00115 3.12823 -3.13326 -0.00388 0.00287 -3.13350 3.13560 -0.00078 3.08712 -0.05785 -0.04502 3.09319 0.00781 -3.13136 -3.11697 0.02705 -0.00608 3.13394 3.11871 -0.02445 -2.58406 -0.46869 1.61754 0.57484 2.69022 -1.50674 -0.00428 3.13488 -3.13398 0.00518 0.00080 -3.13922 3.13698 -0.00303 3.09157 -0.04855 -0.05456 3.08850 -0.00470 3.13986 3.14115 0.00252 -3.13949 -0.00330 -0.00219 3.13400 -0.02642 3.11219 3.11857 -0.02601 3.13320 -0.00532 -0.00984 3.13482 -3.13993 0.00104 -0.00119 3.13979 0.00056 3.13983 -3.13565 0.00363 -3.14142 -0.00063 0.00080 3.14159 -3.14147 0.00093 0.00243 -3.13836 0.00000 -0.00003 0.00006 -0.00001 0.00001 0.00003 0.00000 0.00004 0.00004 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00005 -0.00002 0.00000 0.00005 0.00000 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00004 0.00000 0.00001 -0.00004 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00003 -0.00003 -0.00001 0.00002 0.00003 -0.00004 -0.00004 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00002 0.00001 -0.00003 0.00002 -0.00002 0.00000 0.00006 -0.00004 -0.00002 0.00001 0.00000 0.00000 0.00003 0.00001 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 0.00003 0.00003 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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0.00001 0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00012 0.00012 0.00013 0.00012 0.00012 0.00012 -0.00002 0.00000 -0.00004 -0.00002 -0.00001 -0.00003 0.00006 0.00004 0.00075 0.00061 0.00076 0.00062 0.00005 0.00004 0.00005 0.00003 -0.00004 0.00001 -0.00003 0.00002 0.00046 0.00030 0.00029 0.00013 -0.00007 0.00010 0.00007 0.00024 -0.00002 -0.00003 -0.00001 -0.00002 0.00001 0.00004 -0.00004 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00010 0.00017 0.00000 0.00015 -0.00004 0.00013 0.00000 0.00008 0.00007 0.00000 -0.00004 0.00004 -0.00001 0.00001 0.00003 0.00025 0.00004 -0.00008 0.00011 -0.00003 -0.00005 0.00005 0.00003 0.00002 0.00000 -0.00004 0.00009 0.00002 0.00002 0.00003 0.00000 0.00000 0.00008 -0.00012 0.00004 0.00003 -0.00007 0.00004 -0.00008 -0.00015 0.00023 -0.00004 0.00001 0.00003 0.00002 -0.00016 0.00014 -0.00001 -0.00002 0.00003 0.00006 -0.00005 -0.00001 0.00001 -0.00031 0.00030 -0.00001 -0.00001 0.00002 -0.00011 0.00013 -0.00002 0.00001 -0.00012 0.00005 0.00007 -0.00003 0.00002 -0.00016 0.00014 0.00002 -0.00001 0.00015 -0.00014 0.00003 -0.00002 -0.00001 0.00004 -0.00004 0.00000 0.00007 -0.00001 -0.00006 -0.00005 -0.00056 0.00035 -0.00016 0.00017 0.00012 -0.00020 -0.00025 -0.00342 -0.00371 -0.00302 -0.00331 0.00013 0.00017 0.00010 0.00014 -0.00001 -0.00007 0.00002 -0.00005 0.00590 0.00591 0.00589 0.00587 0.00588 0.00586 -0.00011 -0.00014 0.00039 0.00035 -0.00015 -0.00008 -0.00010 -0.00003 0.00120 0.00163 0.00187 0.00230 0.00007 0.00023 -0.00056 -0.00040 -0.00008 0.00008 0.00055 0.00072 -0.00189 -0.00180 -0.00160 -0.00151 0.00116 0.00107 0.00073 0.00064 0.00015 0.00018 0.00000 0.00003 -0.00029 0.00006 -0.00045 -0.00010 -0.00001 0.00029 -0.00003 0.00026 0.00015 -0.00015 -0.00020 -0.00050 0.00011 0.00019 0.00000 0.00016 -0.00005 0.00013 0.00001 0.00008 0.00009 0.00000 -0.00004 0.00005 -0.00001 0.00002 0.00003 0.00027 0.00001 -0.00010 0.00012 -0.00004 -0.00004 0.00006 0.00003 0.00002 0.00000 -0.00004 0.00011 0.00002 0.00003 0.00004 0.00000 0.00000 0.00009 -0.00014 0.00005 0.00003 -0.00006 0.00004 -0.00008 -0.00017 0.00025 -0.00004 0.00002 0.00003 0.00002 -0.00017 0.00014 -0.00001 -0.00003 0.00004 0.00006 -0.00008 0.00002 0.00004 -0.00034 0.00030 -0.00006 0.00000 0.00007 -0.00012 0.00015 -0.00002 0.00001 -0.00012 0.00005 0.00007 -0.00003 0.00002 -0.00022 0.00020 0.00001 -0.00003 0.00013 -0.00010 0.00002 -0.00002 -0.00001 0.00003 -0.00004 0.00001 0.00007 -0.00001 -0.00006 -0.00005 -0.00054 0.00028 -0.00021 0.00019 0.00007 -0.00012 -0.00024 -0.00347 -0.00359 -0.00314 -0.00326 0.00016 0.00018 0.00013 0.00015 -0.00002 -0.00007 0.00001 -0.00004 0.00603 0.00604 0.00602 0.00599 0.00601 0.00599 -0.00012 -0.00014 0.00035 0.00034 -0.00015 -0.00011 -0.00004 0.00001 0.00195 0.00224 0.00263 0.00292 0.00012 0.00026 -0.00052 -0.00037 -0.00012 0.00009 0.00052 0.00074 -0.00143 -0.00150 -0.00131 -0.00138 0.00109 0.00117 0.00080 0.00087 0.00013 0.00015 -0.00001 0.00001 -0.00028 0.00010 -0.00050 -0.00012 -0.00002 0.00028 -0.00004 0.00026 0.00016 -0.00014 -0.00021 -0.00052 3.44536 3.43171 2.41208 2.68695 2.68810 2.83928 2.68138 2.68733 2.86621 2.66457 2.06836 2.65560 2.06934 2.07228 2.07241 2.77143 2.69575 2.70101 2.81701 2.58790 2.07481 2.06804 2.08655 2.08597 2.09324 2.66015 2.65479 2.06775 2.65816 2.06388 2.66630 2.06580 2.06262 2.16600 2.05453 2.05940 2.11242 2.11125 2.10606 2.11108 2.06598 2.11080 2.05433 2.11804 2.11496 2.08200 2.08622 2.11252 2.08214 2.08853 2.12231 2.13802 2.02285 2.09544 2.10346 2.08428 2.21462 2.04468 2.02388 2.09858 2.06862 2.11598 1.94665 1.94856 1.93386 1.88866 1.86998 1.87264 2.10568 2.02889 2.14861 2.14011 2.07507 2.06799 2.06163 2.10725 2.11431 2.06939 2.11097 2.10283 2.07488 2.08453 2.12377 -0.00121 3.12769 -3.13298 -0.00409 0.00306 -3.13343 3.13547 -0.00102 3.08365 -0.06144 -0.04817 3.08993 0.00797 -3.13118 -3.11684 0.02719 -0.00610 3.13388 3.11872 -0.02449 -2.57804 -0.46265 1.62356 0.58084 2.69622 -1.50075 -0.00441 3.13474 -3.13362 0.00552 0.00064 -3.13933 3.13695 -0.00302 3.09352 -0.04631 -0.05194 3.09142 -0.00458 3.14012 3.14063 0.00215 -3.13961 -0.00320 -0.00167 3.13473 -0.02785 3.11068 3.11726 -0.02739 3.13429 -0.00415 -0.00905 3.13569 -3.13980 0.00119 -0.00120 3.13980 0.00028 3.13993 -3.13614 0.00351 -3.14144 -0.00035 0.00075 -3.14134 -3.14131 0.00079 0.00222 -3.13887 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000019 0.008283 0.002029 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.860208e-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 4 4 5 5 5 6 6 7 7 8 9 10 10 10 11 12 12 13 14 14 14 15 16 16 17 17 18 18 15 19 11 6 7 11 8 9 14 8 20 9 21 22 23 12 15 16 13 13 24 25 26 27 28 17 18 29 19 30 19 31 1.8231 1.8159 1.2764 1.4218 1.4225 1.5024 1.4189 1.422 1.5167 1.41 1.0946 1.4053 1.0951 1.0966 1.0967 1.4664 1.4265 1.4294 1.4906 1.3695 1.098 1.0943 1.1041 1.1038 1.1077 1.4077 1.4048 1.0942 1.4066 1.0921 1.4109 1.0932 -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 = 0.0001|-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 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 6 6 7 8 8 9 4 4 8 4 4 9 5 5 6 5 5 7 12 12 15 3 3 4 10 10 13 11 11 12 5 5 5 26 26 27 1 1 10 10 10 18 15 15 19 16 16 19 2 2 17 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 7 11 11 9 14 14 8 20 20 9 21 21 6 22 22 7 23 23 15 16 16 4 13 13 13 24 24 12 25 25 26 27 28 27 28 28 10 17 17 18 29 29 19 30 30 19 31 31 17 18 18 118.1742 124.1108 117.7129 117.9931 121.0364 120.9634 120.6731 120.9659 118.3574 120.9423 117.7037 121.3533 121.1769 119.2995 119.5235 121.039 119.2994 119.6616 121.5959 122.5037 115.8999 120.0578 120.5388 119.4031 126.8921 117.1518 115.9561 120.2468 118.5149 121.2381 111.5343 111.6513 110.7993 108.208 107.1434 107.2934 120.6589 116.2351 123.1058 122.6211 118.885 118.4932 118.1212 120.7373 121.1414 118.5654 120.9518 120.4826 118.8783 119.4353 121.6864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 7 7 11 11 6 6 11 11 6 6 7 7 9 9 14 14 8 8 14 14 8 8 8 9 9 9 4 4 20 20 4 4 21 21 15 15 16 16 12 12 16 16 12 12 15 15 3 3 4 4 10 10 24 24 1 1 10 10 10 10 29 29 15 15 30 30 16 16 31 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 14 14 14 14 14 14 8 8 8 8 9 9 9 9 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 8 20 8 20 9 21 9 21 3 13 3 13 6 22 6 22 7 23 7 23 26 27 28 26 27 28 5 22 5 22 5 23 5 23 13 24 13 24 1 17 1 17 18 29 18 29 12 25 12 25 11 25 11 25 19 30 19 30 19 31 19 31 2 18 2 18 2 17 2 -0.0661 179.2343 -179.5227 -0.2222 0.1647 -179.5364 179.6564 -0.0446 176.8792 -3.3144 -2.5797 177.2267 0.4474 -179.4137 -178.5891 1.5497 -0.3481 179.5617 178.6892 -1.401 -148.0559 -26.854 92.6782 32.9362 154.1381 -86.3297 -0.2454 179.6154 -179.5638 0.2971 0.0457 -179.8638 179.7358 -0.1737 177.1339 -2.7819 -3.1262 176.9579 -0.2695 179.9006 179.9744 0.1445 -179.8793 -0.189 -0.1255 179.5647 -1.5137 178.3152 178.6808 -1.4902 179.5193 -0.3049 -0.564 179.6118 -179.9048 0.0597 -0.068 179.8966 0.032 179.8992 -179.6595 0.2077 -179.99 -0.0359 0.0456 -180.0003 -179.993 0.0532 0.1391 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 279.0765999999998 AuxInfo=1/0/N:14,8,9,6,7,16,12,18,13,17,5,10,4,19,15,11,2,1,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:31ClClO1C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;;s3s4;s10;s11s12;s5;s1s10;s10;s15;s16;s2s17s18;s6;s7;s8;s9;s12;s13;s14;s14;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.367955 0.000000 5.293294 8.833905 0.000000 5.940184 9.232147 2.367587 0.000000 8.224214 11.387509 5.026200 2.809472 0.000000 5.902028 9.021666 3.602007 1.402653 2.428423 0.000000 7.206308 10.559044 2.843389 1.404974 2.425454 2.425263 0.000000 7.132683 10.170279 4.767549 2.425289 1.405934 1.394423 2.796787 0.000000 8.248104 11.556067 4.224787 2.428585 1.405086 2.800668 1.393989 2.428233 0.000000 2.701989 4.515093 4.342444 4.961855 7.466026 5.091080 6.243245 6.430945 7.377555 0.000000 4.981718 8.291116 1.215551 1.490443 4.299346 2.531289 2.487975 3.804772 3.777167 3.847570 0.000000 3.001750 5.986018 2.896097 3.713103 6.377568 4.098661 4.927644 5.489688 6.134666 1.471094 2.467522 0.000000 4.088029 6.827114 2.365428 2.539566 5.171049 2.964392 3.783246 4.342072 4.938033 2.473771 1.491578 1.337815 0.000000 9.549545 12.638174 6.490267 4.302113 1.492662 3.794903 3.792903 2.513556 2.513233 8.871134 5.791898 7.834119 6.629245 0.000000 1.720408 3.975700 5.327088 5.923015 8.311545 5.892524 7.247127 7.182204 8.331565 1.405909 4.879258 2.497527 3.612905 9.671884 0.000000 3.998999 3.989157 5.065048 5.562109 7.964496 5.680179 6.782650 6.956087 7.881450 1.405792 4.522036 2.506056 3.089369 9.335147 2.414829 0.000000 2.685198 2.690230 6.665717 7.181755 9.470708 7.042957 8.527570 8.276899 9.573579 2.451603 6.183881 3.791608 4.830185 10.786539 1.395829 2.816205 0.000000 4.508806 2.694566 6.450212 6.880344 9.163214 6.861958 8.129114 8.078175 9.178281 2.436139 5.897610 3.787774 4.440415 10.482121 2.788413 1.396574 2.444797 0.000000 3.972769 1.721703 7.117938 7.570858 9.832861 7.445459 8.890632 8.658057 9.928664 2.793396 6.585635 4.264327 5.134797 11.136912 2.390582 2.407894 1.396964 1.397934 0.000000 5.111929 8.088810 3.918331 2.167422 3.414163 1.091129 3.417201 2.153123 3.891717 4.372537 2.761000 3.601722 2.646839 4.665345 5.048515 4.998211 6.125134 6.080708 6.554694 0.000000 7.506768 10.895231 2.555528 2.160794 3.420452 3.412517 1.094002 3.890636 2.164695 6.492929 2.671745 5.110521 4.088072 4.675996 7.546074 7.015818 8.854755 8.398778 9.204302 4.316097 0.000000 7.391287 10.224856 5.712963 3.409769 2.165028 2.153267 3.884856 1.088109 3.415334 6.819567 4.681932 6.052280 4.984945 2.722608 7.444608 7.318972 8.430771 8.318448 8.809828 2.473420 4.978649 0.000000 9.226190 12.571129 4.893463 3.413082 2.165885 3.888977 2.153222 3.416586 1.088319 8.349820 4.640610 7.066754 5.887597 2.724893 9.332822 8.828475 10.592565 10.144289 10.934516 4.980009 2.489631 4.317781 0.000000 2.813011 6.521602 2.705363 4.059007 6.780696 4.625021 5.133735 6.002203 6.404386 2.182154 2.704251 1.100130 2.127561 8.249458 2.808923 3.337407 4.155561 4.525181 4.828479 4.244930 5.163906 6.632165 7.269008 0.000000 4.677311 6.655317 3.234444 2.742996 5.007501 2.825464 3.989433 4.085351 4.961579 2.757296 2.196882 2.135916 1.089899 6.390689 3.940558 2.969319 4.965765 4.220341 5.050145 2.410979 4.452062 4.608657 5.942429 3.113828 0.000000 10.388640 13.371450 6.885944 4.832377 2.165204 4.558803 4.062986 3.394045 2.691676 9.548972 6.291617 8.469822 7.218227 1.098737 10.443379 9.934140 11.573441 11.110577 11.857369 5.503290 4.777122 3.718256 2.497812 8.874864 6.971719 0.000000 9.768368 12.529051 7.139055 4.831947 2.165979 4.061963 4.559353 2.689919 3.396315 9.039308 6.304508 8.142638 6.935897 1.098497 9.803608 9.421625 10.823074 10.474639 11.112263 4.759419 5.515951 2.491452 3.723769 8.667883 6.548657 1.765461 0.000000 9.745347 13.180331 6.876586 4.797524 2.144117 4.287309 4.279218 3.038751 3.032412 9.358657 6.257373 8.281005 7.161047 1.101336 10.051897 9.953298 11.197229 11.108103 11.665059 5.112763 5.114639 3.148689 3.141584 8.593075 7.038976 1.768285 1.768670 0.000000 4.864324 4.852866 4.757094 5.217302 7.587224 5.463021 6.319013 6.700993 7.413728 2.162926 4.221482 2.721196 2.910741 8.952756 3.406407 1.092118 3.908309 2.158490 3.399955 4.942337 6.494341 7.149001 8.303878 3.607520 2.637973 9.452284 9.061409 9.653956 0.000000 2.842901 2.851433 7.483003 7.990968 10.205254 7.784338 9.346426 8.976408 10.362494 3.441666 7.029669 4.668012 5.740118 11.486568 2.171127 3.907935 1.091732 3.435114 2.173128 6.829726 9.695599 9.062619 11.391417 4.891414 5.921895 12.324116 11.506637 11.825833 5.000039 0.000000 5.599564 2.845244 7.149314 7.516099 9.705263 7.501858 8.704757 8.659321 9.718515 3.426225 6.588469 4.669112 5.160657 10.986075 3.879178 2.165139 3.429258 1.090804 2.165757 6.767723 8.957995 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 0.74382 1.22404 0.97458 1.00931 1.09095 0.92272 1.80152 1.80048 1.78690 0.22692 0.22740 0.22800 0.91338 0.89563 0.72867 0.89791 0.90981 0.59760 0.74381 1.22404 0.97436 1.00993 1.08844 0.92468 1.78685 1.79855 1.80356 0.22809 0.22768 0.22681 0.72701 0.86983 0.93881 0.60234 0.87381 0.94675 1.13245 0.85922 0.97377 0.84413 1.34525 1.08973 0.96760 0.44076 0.18890 0.33915 1.17432 0.81386 0.75394 0.43776 0.91450 0.90673 0.80790 -0.10415 -0.18699 0.16516 1.17442 0.81400 0.76327 0.36454 0.91428 0.90467 0.76333 -0.14287 -0.16354 0.14344 1.17437 0.81394 0.75372 0.55265 0.94596 0.90355 0.77547 0.15910 0.07293 0.20917 1.17438 0.81397 0.75489 0.54939 0.91897 0.93624 0.76368 0.04541 0.19627 0.22090 1.17435 0.81402 0.75111 0.53966 0.91661 0.92297 0.79263 0.03902 0.22065 0.23531 1.17436 0.81401 0.75095 0.54856 0.93875 0.90395 0.78921 0.19114 0.06378 0.22521 1.17430 0.81387 0.75463 0.38237 0.89792 0.82029 0.90876 -0.08860 0.13097 -0.29641 1.17451 0.81373 0.79047 0.34496 0.94559 0.87980 0.69267 0.08642 0.05905 0.17553 1.17440 0.81393 0.75791 0.53742 0.91073 0.88517 0.81186 0.00517 0.14300 0.21767 1.17437 0.81392 0.75710 0.51122 0.91436 0.89931 0.81509 0.03603 0.19160 0.21192 1.17416 0.81430 0.72450 0.72454 0.89944 0.92137 0.93087 0.17501 0.22047 0.23602 1.17435 0.81381 0.74667 0.68148 0.92432 0.85078 0.82707 0.12827 0.21945 -0.02375 1.17438 0.81398 0.75531 0.54263 0.90271 0.78729 0.93073 0.12586 0.19634 0.13482 1.17432 0.81401 0.74906 0.50819 0.89407 0.81562 0.93044 0.07822 0.16475 0.08611 1.17434 0.81406 0.75153 0.50664 0.89496 0.81070 0.92869 0.03933 0.20340 0.10698 1.17438 0.81398 0.75559 0.60740 0.80880 0.82823 0.96122 -0.00705 0.18702 0.00724 0.51832 0.22545 0.51258 0.21699 0.51941 0.23977 0.51918 0.23870 0.50732 0.21008 0.51646 0.21200 0.51189 0.25791 0.51221 0.25845 0.50811 0.25001 0.51482 0.22183 0.50857 0.21203 0.51263 0.22710 1.6142 3.1870 -0.9229 3.6898 -110.6348 -129.8061 -120.8928 7.9386 0.2971 0.7830 9.8097 -9.3615 -0.4482 7.9386 0.2971 0.7830 324.5989 7.1284 -47.8657 66.7912 5.5693 -13.0919 33.1606 -5.4759 -6.1370 9.9568 -11101.3187 -1176.6874 -926.2774 264.9379 47.3070 212.9283 56.1571 212.5772 48.2673 -2099.8508 -2034.9696 -345.3850 65.3794 59.9093 15.1174 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 0 279.0765999999998 AuxInfo=1/0/N:14,8,9,6,7,16,12,18,13,17,5,10,4,19,15,11,2,1,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:31ClClO1C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;;s3s4;s10;s11s12;s5;s1s10;s10;s15;s16;s2s17s18;s6;s7;s8;s9;s12;s13;s14;s14;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.516133 0.000000 4.920522 8.953844 0.000000 6.734724 9.573264 2.409884 0.000000 9.599871 11.979582 5.094616 2.869906 0.000000 7.497448 9.516437 3.720418 1.421786 2.464345 0.000000 7.627491 10.907827 2.808020 1.422506 2.461237 2.440259 0.000000 8.899146 10.774169 4.869928 2.460705 1.418924 1.410028 2.813042 0.000000 9.005081 12.015154 4.213035 2.460475 1.422032 2.816769 1.405259 2.435086 0.000000 2.830410 4.666096 4.293145 5.120694 7.802090 5.429181 6.360610 6.819643 7.577487 0.000000 5.246103 8.491247 1.276417 1.502413 4.370710 2.583517 2.503704 3.864882 3.809822 3.880461 0.000000 3.140766 6.132454 2.830447 3.837199 6.636319 4.403164 4.983607 5.812768 6.259953 1.466433 2.480737 0.000000 4.491316 7.048605 2.405162 2.584232 5.305022 3.034847 3.863255 4.444521 5.042893 2.537131 1.490634 1.369477 0.000000 11.115467 13.325195 6.576801 4.386410 1.516688 3.855990 3.852164 2.555938 2.557694 9.264630 5.886994 8.135372 6.792372 0.000000 1.823148 4.086986 5.127096 6.355836 9.118398 6.793907 7.499918 8.195420 8.784921 1.426521 4.996794 2.525348 3.814598 10.601423 0.000000 4.126683 4.095938 5.257204 5.501905 7.898221 5.439712 6.866389 6.736960 7.928583 1.429364 4.546220 2.538931 3.059247 9.273241 2.420607 0.000000 2.752193 2.782654 6.519725 7.604439 10.288828 7.895239 8.810310 9.270825 10.056505 2.492036 6.310292 3.831430 5.024818 11.742898 1.407712 2.821759 0.000000 4.633454 2.793998 6.619620 6.889986 9.202240 6.740523 8.264336 7.984079 9.301029 2.486254 5.949039 3.834660 4.463321 10.534928 2.811553 1.404799 2.460550 0.000000 4.067670 1.815881 7.139351 7.810091 10.302853 7.848139 9.123324 9.154418 10.263236 2.850219 6.687375 4.316598 5.260313 11.689940 2.413887 2.420689 1.406621 1.410942 0.000000 7.162333 8.619446 4.105458 2.195667 3.440854 1.094552 3.444481 2.156922 3.910883 4.815616 2.843956 4.030701 2.715790 4.712267 6.226207 4.600586 7.207025 5.830645 7.014903 0.000000 7.342448 11.128976 2.424899 2.161258 3.460133 3.422873 1.095054 3.907873 2.185235 6.485741 2.654877 5.038082 4.139270 4.741186 7.476931 7.196004 8.844171 8.599803 9.319000 4.340731 0.000000 9.569994 10.914072 5.843360 3.449502 2.176875 2.171315 3.909610 1.096596 3.431171 7.285533 4.751204 6.442535 5.087121 2.759146 8.695879 6.993736 9.663190 8.134358 9.391909 2.470311 5.004380 0.000000 9.746177 13.021014 4.849742 3.449797 2.179716 3.913410 2.168571 3.430729 1.096656 8.517133 4.672121 7.151380 6.000588 2.760702 9.668474 8.948418 10.975629 10.332301 11.251807 5.007517 2.517805 4.340229 0.000000 2.630254 6.697218 2.432177 4.112355 6.981493 4.966149 5.021663 6.347330 6.387478 2.196696 2.618230 1.097963 2.096955 8.497975 2.725810 3.498999 4.131600 4.681299 4.909792 4.796109 4.835949 7.098755 7.163700 0.000000 5.248503 6.895263 3.366128 2.772657 5.111512 2.667902 4.182660 4.022891 5.149560 2.827273 2.230922 2.151143 1.094329 6.520712 4.238224 2.800911 5.252466 4.154100 5.192711 1.996232 4.700318 4.462741 6.192222 3.089011 0.000000 11.592503 14.110621 6.900426 4.906364 2.179183 4.605501 4.116382 3.419576 2.735163 9.923497 6.370057 8.718973 7.414168 1.104137 11.214796 10.039726 12.407694 11.334904 12.439439 5.535213 4.840159 3.737166 2.540190 8.976784 7.256548 0.000000 11.534951 13.353758 7.212336 4.907717 2.180411 4.106317 4.616625 2.712358 3.441376 9.511530 6.395452 8.489351 7.127956 1.103836 10.883293 9.377659 11.950653 10.570417 11.786409 4.779845 5.580346 2.495420 3.770528 8.957262 6.713002 1.788640 0.000000 11.562108 13.705655 7.025921 4.878869 2.172664 4.362320 4.326807 3.105818 3.061995 9.690365 6.351807 8.577005 7.241086 1.107695 11.032209 9.670638 12.161399 10.916311 12.086110 5.185086 5.166508 3.231898 3.154340 8.943486 6.954988 1.779642 1.781117 0.000000 5.006567 4.947401 5.130008 4.899611 7.068353 4.613343 6.308059 5.835839 7.245167 2.179758 4.201845 2.760019 2.751062 8.385419 3.418345 1.094197 3.915863 2.153442 3.407527 3.686428 6.783528 6.003732 8.301437 3.842317 2.129403 9.201585 8.431589 8.767651 0.000000 2.858041 2.922816 7.245447 8.528441 11.266103 8.902676 9.677163 10.290511 10.962429 3.476756 7.174609 4.703345 5.970945 12.736534 2.178528 3.913894 1.092141 3.452211 2.181808 8.252884 9.626859 10.716379 11.845606 4.815204 6.284091 13.369786 12.973002 13.159872 5.008003 0.000000 5.726350 2.928537 7.414335 7.387940 9.469753 7.036845 8.795374 8.173045 9.722730 3.475620 6.616839 4.716611 5.131414 10.717110 3.904711 2.179028 3.448026 1.093177 2.179600 6.041065 9.238280 8.177975 10.785327 5.643509 4.615942 11.574259 10.655801 11.072259 2.489150 4.352470 0.000000 0.6973011 0.1006536 0.0880531 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= 214 214 214 214 214 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 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 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= 10731 NPrTT= 53734 LenC2= 8524 LenP2D= 26829. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.93D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 211 211 211 211 211 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1610.76879608862 -1610.81632464478 -0.047528556157 -1611.01031292111 -0.193988276336 -1608.64327853066 2.367034390456 -1610.83737357060 -2.194095039943 -1611.10464477784 -0.267271207237 -1611.11839728722 -0.013752509383 -1611.12120783639 -0.002810549165 -1611.12150548373 -0.000297647340 -1611.12152133457 -0.000015850844 -1611.12152367626 -0.000002341687 -1611.12164070802 -0.000117031759 -1611.12164106320 -0.000000355184 -1611.12164094559 0.000000117612 -1611.12164116124 -0.000000215648 -1611.12164116845 -0.000000007215 -1611.12164116894 -0.000000000484 -1611.12164116897 -0.000000000031 -1611.12164116899 -0.000000000021 -1611.12164117 19 1.606162975894e+03 -6.674322686805e+03 2.016771373074e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 939524096 MDV= 586481130 LenX= 586481130 LenY= 586427789 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.35090999e-01 1.25385772e+00 -3.63094143e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 17 17 8 6 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 0.013967823 -0.013490600 0.043341259 -0.041429218 0.020134553 -0.003535585 0.003544454 -0.080239917 0.002444214 -0.004554677 -0.005795898 -0.002299768 0.004953773 0.005533774 -0.000673130 -0.009132162 0.005949991 0.001424564 0.003307420 -0.010902282 -0.002810795 -0.000036664 0.003237267 0.001814202 0.001276789 -0.003959268 -0.001139077 0.008925248 -0.004882028 -0.000941980 -0.003757723 0.067410077 -0.002736429 -0.022761547 -0.008490009 0.007266647 0.020093635 0.003869757 -0.008626503 0.010921678 0.006943689 0.000638592 -0.013163716 0.007327801 -0.025963185 0.002732985 0.002554739 -0.006798059 -0.002414606 0.000152062 0.003991118 0.000344415 0.002088707 -0.009366383 0.021492791 -0.010427893 0.001887063 -0.003165441 0.000812281 0.000779182 -0.001692836 -0.000978786 -0.000245997 0.000733019 0.005184157 0.001660389 0.004947852 -0.001071017 -0.001756941 0.006040693 0.001626339 0.000662302 -0.003383377 0.006345806 0.000764215 0.002178813 -0.002404032 -0.002295502 -0.001809743 0.003660899 0.000531141 0.002563254 -0.000015586 0.003696223 0.001092748 -0.001168117 -0.000917279 -0.000387159 0.000338614 0.000671035 -0.001428523 0.000654921 -0.001465536 0.080239917 0.014332557 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1611.14378401380 -1611.14488231251 -0.001098298704 -1611.14488538211 -0.000003069599 -1611.14488491690 0.000000465207 -1611.14508608558 -0.000201168677 -1611.14508595764 0.000000127940 -1611.14508604760 -0.000000089961 -1611.14508648326 -0.000000435659 -1611.14508653455 -0.000000051292 -1611.14508653621 -0.000000001662 -1611.14508653636 -0.000000000146 -1611.14508653636 0.000000000000 -1611.14508653637 -0.000000000018 -1611.14508654 13 1.605020946856e+03 -6.600189352496e+03 1.980331881717e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 939524096 MDV= 586481130 LenX= 586481130 LenY= 586427789 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= 26565 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.722283 -100.719950 -18.745833 -9.992867 -9.992824 -9.987283 -9.955008 -9.946223 -9.944106 -9.942708 -9.932760 -9.932469 -9.923719 -9.923367 -9.922431 -9.916690 -9.914126 -9.912951 -9.903521 -9.201253 -9.198933 -7.027103 -7.024789 -7.013340 -7.012776 -7.010973 -7.010476 -0.939457 -0.843694 -0.808552 -0.791622 -0.773732 -0.740859 -0.719167 -0.701339 -0.687903 -0.681474 -0.643162 -0.601740 -0.581352 -0.559667 -0.556272 -0.532662 -0.498904 -0.484992 -0.465400 -0.448944 -0.434752 -0.427303 -0.420785 -0.409983 -0.407462 -0.386908 -0.385104 -0.383606 -0.382981 -0.377989 -0.363394 -0.355472 -0.355162 -0.345620 -0.333022 -0.329450 -0.319494 -0.316091 -0.303102 -0.302533 -0.288118 -0.281404 -0.271770 -0.248363 -0.238986 -0.228221 -0.221240 -0.203380 -0.123272 -0.074625 -0.068722 -0.048766 -0.048307 -0.023723 -0.008953 0.024372 0.063654 0.081556 0.088235 0.092997 0.103821 0.105780 0.124770 0.129050 0.133261 0.141854 0.144693 0.151340 0.157212 0.163410 0.167279 0.172776 0.182970 0.196961 0.202702 0.214283 0.226737 0.234652 0.237805 0.242175 0.255760 0.261689 0.263796 0.265737 0.268779 0.280191 0.290570 0.302042 0.305958 0.315473 0.318048 0.320317 0.325347 0.330815 0.333250 0.338747 0.346225 0.350506 0.358245 0.365288 0.371269 0.375959 0.379779 0.385090 0.386215 0.391070 0.396045 0.397059 0.403745 0.406291 0.418638 0.423596 0.429549 0.442992 0.465364 0.469031 0.476674 0.487155 0.497089 0.501775 0.512314 0.519025 0.531498 0.543962 0.551226 0.578913 0.595822 0.600148 0.620750 0.625958 0.642826 0.659160 0.666277 0.669485 0.676887 0.694323 0.719308 0.722577 0.745141 0.748487 0.752200 0.779637 0.797193 0.838571 0.839215 0.851048 0.885059 0.906288 0.919903 0.927647 0.932520 0.961070 0.963807 0.986053 1.002675 1.010485 1.035599 1.039692 1.062042 1.071311 1.077236 1.098262 1.108097 1.145665 1.157069 1.205140 1.217604 1.233348 1.263412 1.272821 1.324495 1.374252 1.398010 1.449893 1.517969 1.675276 5.853656 5.866287 5.885035 5.889698 5.899265 5.922859 8.778947 8.850441 22.232718 22.370663 22.470885 22.490082 22.543720 22.546983 22.562683 22.584700 22.630852 22.641266 22.672654 22.696149 22.705619 22.737789 22.770827 22.780187 41.553212 217.676972 217.761745 137.016874 137.016825 29.117370 15.956384 15.955479 15.955612 15.954286 15.953526 15.954201 15.954426 15.956505 15.953462 15.953592 15.954267 15.952904 15.954541 15.954487 15.954184 15.955925 21.398153 21.398183 20.479002 20.479075 20.497561 20.497848 20.497612 20.497666 2.590163 1.818662 2.514110 1.503989 2.319087 1.865054 1.602106 1.929543 1.673155 1.872884 1.546755 1.670551 1.583032 1.505440 1.721773 1.468682 1.315840 1.262086 1.434517 1.427695 1.669126 1.339577 1.417111 1.569374 1.446957 1.058169 0.975731 1.445765 1.283961 1.716372 1.229597 1.868818 1.450864 1.442475 1.598230 1.576575 1.565946 1.238843 1.468166 1.675960 2.388889 2.407504 1.764576 1.629278 1.147065 1.382776 1.603524 2.354171 1.628789 1.490216 1.576318 1.377884 2.709069 1.603675 2.774506 1.747222 1.239954 1.801590 1.158860 1.100152 1.503836 1.585558 1.456856 1.270099 1.322411 1.401650 1.290896 1.260228 1.362720 0.956242 1.305573 1.083085 1.293730 1.039583 1.499511 1.330158 1.358798 1.566587 1.492674 1.316100 1.243792 1.352833 1.312485 1.471560 1.439643 1.450633 1.358693 1.420299 1.699147 1.376290 1.908981 1.733584 1.287609 1.387703 1.603217 1.768056 1.481049 2.150625 2.071977 1.887591 2.173995 1.937850 1.664428 1.873252 1.734603 1.790983 1.888083 1.800995 2.302965 1.570545 2.268516 1.533527 1.992138 2.307873 1.539938 2.180376 1.706805 2.407470 1.690054 2.559020 2.188029 1.705786 2.478474 2.480974 2.635334 2.539274 2.896855 3.054861 3.042129 2.908516 2.470831 2.644224 3.168130 2.563220 2.254478 3.174070 2.405956 2.382800 2.470984 2.734897 2.620998 2.661090 2.784068 2.404248 2.510144 2.701939 3.104656 2.811911 2.943552 2.922217 3.015167 2.950301 3.007886 2.918130 2.918563 3.005765 2.993946 2.875835 2.882025 2.711756 2.689319 3.517150 3.050289 2.927366 3.191681 2.898260 2.862237 2.803739 2.662576 2.762987 2.780989 2.952373 2.963144 2.907001 2.895596 5.149284 16.518639 16.516528 16.535087 16.564684 16.571143 16.514508 34.848604 34.896742 57.411051 57.408420 57.406973 57.413015 57.406260 57.405315 57.407801 57.404760 57.395383 57.389764 57.397384 57.389768 57.396867 57.392520 57.389531 57.381956 105.844466 561.905277 561.996871 1.605020946856D+03 PT7198.700S 2018-04-10T11:06:00.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl Cl O C 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 0.020373 0.004622 -0.180967 0.316974 0.464465 -0.360860 -0.374103 -0.406315 -0.399918 0.501900 0.037251 -0.257253 -0.324939 -0.820681 -0.342451 -0.364036 -0.214796 -0.230633 -0.136790 0.256229 0.270430 0.240822 0.242111 0.282605 0.271532 0.230196 0.229332 0.241874 0.263357 0.279399 0.260268 0.00000 -9.98728 -9.95501 -9.94622 -9.94411 -9.94271 -9.93276 -9.93247 -9.92372 -9.92337 -9.92243 -9.91669 -9.91413 -9.91295 -9.90352 -9.20125 -9.19893 -7.02710 -7.02479 -7.01334 -7.01278 -7.01097 -7.01048 -0.93946 -0.84369 -0.80855 -0.79162 -0.77373 -0.74086 -0.71917 -0.70134 -0.68790 -0.68147 -0.64316 -0.60174 -0.58135 -0.55967 -0.55627 -0.53266 -0.49890 -0.48499 -0.46540 -0.44894 -0.43475 -0.42730 -0.42079 -0.40998 -0.40746 -0.38691 -0.38510 -0.38361 -0.38298 -0.37799 -0.36339 -0.35547 -0.35516 -0.34562 -0.33302 -0.32945 -0.31949 -0.31609 -0.30310 -0.30253 -0.28812 -0.28140 -0.27177 -0.24836 -0.23899 -0.22822 -0.22124 -0.20338 -0.12327 -0.07463 -0.06872 -0.04877 -0.04831 -0.02372 -0.00895 0.02437 0.06365 0.08156 0.08824 0.09300 0.10382 0.10578 0.12477 0.12905 0.13326 0.14185 0.14469 0.15134 0.15721 0.16341 0.16728 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 1.22400 0.97491 1.00970 1.09243 0.92905 1.80350 1.78315 1.80065 0.22697 0.22885 0.22781 0.93560 0.67374 0.89301 0.95445 0.58976 0.93453 0.74384 1.22401 0.97473 1.01017 1.09083 0.92800 1.78485 1.80052 1.80202 0.22859 0.22738 0.22777 0.69674 0.89610 0.90962 0.61306 0.90912 0.96371 1.13254 0.85916 0.97495 0.86874 1.34200 1.03770 0.98300 0.46726 0.23422 0.34278 1.17437 0.81384 0.75276 0.47311 0.90828 0.89132 0.80331 -0.10257 -0.16796 0.15611 1.17446 0.81402 0.76245 0.39433 0.90832 0.88790 0.76041 -0.13368 -0.13977 0.13348 1.17439 0.81396 0.75321 0.55632 0.93849 0.89289 0.77501 0.12651 0.08855 0.21263 1.17440 0.81398 0.75538 0.56163 0.91494 0.92673 0.76202 0.03494 0.19435 0.21134 1.17439 0.81402 0.74965 0.55789 0.91107 0.90657 0.79646 0.04775 0.20787 0.24314 1.17439 0.81403 0.75044 0.56503 0.93730 0.89128 0.78505 0.17122 0.07460 0.21783 1.17434 0.81388 0.75467 0.41467 0.91159 0.89629 0.80158 -0.20528 -0.32679 0.16392 1.17459 0.81373 0.78657 0.37357 0.93458 0.83575 0.70893 0.04802 0.06630 0.16892 1.17441 0.81387 0.75711 0.57057 0.91158 0.94973 0.73541 -0.03932 0.18335 0.19944 1.17437 0.81388 0.75189 0.55288 0.91500 0.91435 0.78553 0.02543 0.11486 0.24367 1.17419 0.81432 0.72348 0.73204 0.88448 0.92365 0.92576 0.16689 0.22884 0.23230 1.17450 0.81380 0.74315 0.73751 0.95282 0.75918 0.81347 0.09073 -0.00947 0.23527 1.17438 0.81398 0.75373 0.56286 0.93751 0.90539 0.76598 0.13448 0.09329 0.22161 1.17434 0.81402 0.75090 0.52795 0.93160 0.90200 0.79574 0.10086 0.03165 0.19580 1.17436 0.81406 0.75165 0.52936 0.89936 0.93439 0.78845 -0.04164 0.16250 0.22361 1.17451 0.81397 0.75212 0.64821 0.78932 0.91558 0.82594 -0.03952 -0.00285 0.22624 0.51924 0.26722 0.50938 0.21086 0.51599 0.25129 0.51546 0.24922 0.50424 0.20356 0.51955 0.27720 0.50909 0.26054 0.50991 0.26222 0.50552 0.25350 0.51586 0.24885 0.50676 0.20808 0.51057 0.22795 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 O C 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 -0.025966 -0.031056 -0.242351 0.297435 0.438081 -0.331969 -0.349707 -0.408793 -0.381175 0.601115 0.089036 -0.256149 -0.291846 -0.805934 -0.310969 -0.363219 -0.224861 -0.236092 -0.103520 0.213537 0.279758 0.232726 0.235319 0.292196 0.203251 0.230371 0.227868 0.240984 0.235283 0.285164 0.261482 0.00000 7.89076986e-01 1.68834323e+00 -5.70702701e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0056 4.2913 -1.4506 4.9540 -108.4183 -124.6995 -128.9288 6.4596 -1.8969 -1.8540 12.2639 -4.0173 -8.2466 6.4596 -1.8969 -1.8540 394.4885 84.5812 2.8109 74.6994 17.2640 3.0865 71.7116 20.8692 -13.6795 -4.5044 -12393.0120 -1701.4007 -340.8747 -28.3471 -4.4307 -289.7769 248.7689 64.0722 271.0439 -2379.0566 -2316.0214 -339.4376 26.3644 12.6985 -91.2086 0 -1611.1450865 4.249E-9 3.192E-5 9.1178899,-2.9867589,-6.131131,4.8025314,-1.4102674,-1.3783739 C01 [X(C16H12Cl2O1)] 0.789077 1.6883432 -0.5707027 @ 0.000000102 -0.000004334 -0.000002979 0.000024722 -0.000006837 0.000007146 -0.000022342 -0.000062346 0.000012688 0.000038610 0.000015997 -0.000006959 0.000001784 0.000030949 -0.000032449 -0.000019320 0.000007776 -0.000000348 0.000029863 -0.000024288 0.000006070 0.000005874 -0.000049552 -0.000020147 -0.000039000 -0.000007178 0.000048275 0.000043520 0.000022030 -0.000010233 -0.000010595 0.000028127 -0.000041558 -0.000083384 -0.000003634 0.000019887 0.000049206 0.000017011 0.000043080 0.000050490 0.000046518 -0.000004638 -0.000061643 -0.000071615 0.000028984 -0.000006190 -0.000041803 -0.000017323 0.000093812 0.000057871 -0.000039979 0.000040685 0.000018053 0.000019218 -0.000136359 -0.000009138 0.000007644 -0.000028299 -0.000000653 -0.000003129 -0.000012472 0.000012148 -0.000011871 0.000007334 0.000012341 0.000001999 0.000014639 -0.000000372 -0.000004284 0.000035323 -0.000001409 -0.000015857 0.000002087 0.000036736 -0.000007093 -0.000010742 -0.000002653 -0.000018791 -0.000021099 0.000024924 0.000022991 0.000009135 -0.000029388 0.000005073 0.000014744 0.000003259 0.000000677 -0.000008451 -0.000019803 0.000008562 -0.000002034 0.000001264 0.000005345 279.0765999999998 AuxInfo=1/0/N:14,8,9,6,7,16,12,18,13,17,5,10,4,19,15,11,2,1,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:31ClClO1C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;;s3s4;s10;s11s12;s5;s1s10;s10;s15;s16;s2s17s18;s6;s7;s8;s9;s12;s13;s14;s14;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000292087 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C16H12Cl2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 279.0765999999998 0 1 AuxInfo=1/0/N:14,8,9,6,7,16,12,18,13,17,5,10,4,19,15,11,2,1,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:31ClClO1C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;;s3s4;s10;s11s12;s5;s1s10;s10;s15;s16;s2s17s18;s6;s7;s8;s9;s12;s13;s14;s14;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19524.inp" -scrdir="/scratch/" chk=000292087-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000292087 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 16 12 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 15.9949146 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 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 0 0 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| 0.000181 0.000044 0.135855 0.031062 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.562613e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1403.6914640365 230 528 230 75 75 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 0 279.0765999999998 AuxInfo=1/0/N:14,8,9,6,7,16,12,18,13,17,5,10,4,19,15,11,2,1,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:31ClClO1C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;;s3s4;s10;s11s12;s5;s1s10;s10;s15;s16;s2s17s18;s6;s7;s8;s9;s12;s13;s14;s14;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.516133 0.000000 4.920521 8.953843 0.000000 6.734724 9.573264 2.409884 0.000000 9.599871 11.979582 5.094616 2.869907 0.000000 7.497448 9.516437 3.720417 1.421786 2.464346 0.000000 7.627491 10.907827 2.808021 1.422507 2.461237 2.440259 0.000000 8.899146 10.774169 4.869928 2.460705 1.418923 1.410029 2.813041 0.000000 9.005080 12.015154 4.213035 2.460475 1.422032 2.816769 1.405259 2.435086 0.000000 2.830410 4.666096 4.293144 5.120694 7.802090 5.429181 6.360610 6.819642 7.577486 0.000000 5.246103 8.491247 1.276417 1.502413 4.370710 2.583517 2.503705 3.864882 3.809822 3.880460 0.000000 3.140766 6.132454 2.830446 3.837198 6.636319 4.403163 4.983607 5.812767 6.259952 1.466433 2.480736 0.000000 4.491315 7.048605 2.405162 2.584232 5.305022 3.034846 3.863256 4.444521 5.042893 2.537131 1.490634 1.369477 0.000000 11.115466 13.325195 6.576801 4.386410 1.516688 3.855990 3.852164 2.555938 2.557694 9.264629 5.886994 8.135371 6.792372 0.000000 1.823148 4.086987 5.127096 6.355836 9.118398 6.793907 7.499918 8.195420 8.784921 1.426522 4.996793 2.525348 3.814598 10.601423 0.000000 4.126683 4.095938 5.257204 5.501905 7.898220 5.439712 6.866389 6.736960 7.928583 1.429365 4.546220 2.538931 3.059247 9.273241 2.420607 0.000000 2.752193 2.782655 6.519724 7.604438 10.288828 7.895238 8.810310 9.270825 10.056504 2.492036 6.310291 3.831430 5.024817 11.742897 1.407712 2.821759 0.000000 4.633454 2.793998 6.619620 6.889985 9.202240 6.740522 8.264336 7.984079 9.301029 2.486254 5.949039 3.834660 4.463321 10.534928 2.811553 1.404799 2.460550 0.000000 4.067670 1.815881 7.139350 7.810091 10.302853 7.848139 9.123324 9.154418 10.263236 2.850219 6.687375 4.316598 5.260312 11.689940 2.413887 2.420689 1.406622 1.410942 0.000000 7.162333 8.619445 4.105458 2.195668 3.440854 1.094552 3.444482 2.156922 3.910884 4.815615 2.843956 4.030701 2.715790 4.712268 6.226208 4.600586 7.207024 5.830645 7.014903 0.000000 7.342448 11.128976 2.424899 2.161258 3.460133 3.422873 1.095054 3.907872 2.185235 6.485741 2.654877 5.038082 4.139271 4.741185 7.476931 7.196004 8.844170 8.599803 9.318999 4.340732 0.000000 9.569994 10.914072 5.843360 3.449503 2.176875 2.171315 3.909610 1.096596 3.431172 7.285533 4.751204 6.442535 5.087121 2.759147 8.695879 6.993736 9.663190 8.134358 9.391909 2.470311 5.004380 0.000000 9.746177 13.021014 4.849743 3.449798 2.179717 3.913410 2.168571 3.430728 1.096656 8.517133 4.672122 7.151380 6.000588 2.760701 9.668474 8.948418 10.975629 10.332301 11.251807 5.007518 2.517805 4.340229 0.000000 2.630253 6.697218 2.432177 4.112355 6.981493 4.966149 5.021664 6.347329 6.387478 2.196697 2.618230 1.097963 2.096955 8.497974 2.725811 3.499000 4.131600 4.681299 4.909792 4.796109 4.835949 7.098755 7.163700 0.000000 5.248502 6.895263 3.366127 2.772657 5.111512 2.667902 4.182660 4.022891 5.149559 2.827273 2.230922 2.151143 1.094328 6.520712 4.238224 2.800911 5.252465 4.154100 5.192711 1.996232 4.700318 4.462741 6.192222 3.089011 0.000000 11.592502 14.110621 6.900426 4.906364 2.179183 4.605501 4.116382 3.419576 2.735163 9.923497 6.370057 8.718973 7.414168 1.104137 11.214796 10.039726 12.407693 11.334904 12.439439 5.535213 4.840159 3.737166 2.540189 8.976783 7.256548 0.000000 11.534950 13.353757 7.212336 4.907717 2.180410 4.106317 4.616624 2.712358 3.441376 9.511529 6.395452 8.489351 7.127956 1.103836 10.883293 9.377659 11.950652 10.570417 11.786408 4.779845 5.580346 2.495419 3.770528 8.957261 6.713002 1.788641 0.000000 11.562108 13.705655 7.025921 4.878870 2.172664 4.362320 4.326807 3.105818 3.061995 9.690365 6.351807 8.577005 7.241086 1.107695 11.032209 9.670638 12.161399 10.916311 12.086110 5.185087 5.166508 3.231898 3.154340 8.943486 6.954988 1.779642 1.781117 0.000000 5.006566 4.947400 5.130008 4.899611 7.068354 4.613343 6.308060 5.835839 7.245168 2.179758 4.201845 2.760019 2.751062 8.385419 3.418345 1.094197 3.915862 2.153442 3.407526 3.686428 6.783528 6.003733 8.301437 3.842317 2.129404 9.201585 8.431589 8.767652 0.000000 2.858041 2.922816 7.245447 8.528441 11.266104 8.902676 9.677164 10.290512 10.962429 3.476757 7.174609 4.703346 5.970945 12.736535 2.178528 3.913895 1.092141 3.452211 2.181808 8.252884 9.626859 10.716380 11.845607 4.815204 6.284092 13.369786 12.973002 13.159873 5.008003 0.000000 5.726350 2.928537 7.414334 7.387940 9.469753 7.036845 8.795375 8.173045 9.722730 3.475620 6.616839 4.716611 5.131413 10.717110 3.904712 2.179028 3.448027 1.093177 2.179599 6.041064 9.238280 8.177975 10.785327 5.643509 4.615942 11.574259 10.655800 11.072259 2.489149 4.352470 0.000000 C16H12Cl2O 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 0 279.0765999999998 AuxInfo=1/0/N:14,8,9,6,7,16,12,18,13,17,5,10,4,19,15,11,2,1,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:31ClClO1C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;;s3s4;s10;s11s12;s5;s1s10;s10;s15;s16;s2s17s18;s6;s7;s8;s9;s12;s13;s14;s14;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6973011 0.1006537 0.0880531 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= 10731 NPrTT= 53734 LenC2= 8524 LenP2D= 26829. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.93D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 211 212 212 212 212 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1610.80829398321 -1610.15835492158 0.649939061629 -1610.66018695598 -0.501832034393 -1611.11960460331 -0.459417647336 -1611.12054142031 -0.000936817001 -1611.14300836242 -0.022466942112 -1611.14478592086 -0.001777558437 -1611.14490394070 -0.000118019837 -1611.14496206568 -0.000058124980 -1611.14496964839 -0.000007582717 -1611.14497460685 -0.000004958456 -1611.14506678376 -0.000092176913 -1611.14506495363 0.000001830133 -1611.14506733764 -0.000002384009 -1611.14506725652 0.000000081116 -1611.14506739797 -0.000000141451 -1611.14506740625 -0.000000008277 -1611.14506740668 -0.000000000425 -1611.14506740671 -0.000000000036 -1611.14506740673 -0.000000000013 -1611.14506741 20 1.605020986870e+03 -6.600189478909e+03 1.980331960596e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206423. IVT= 180448 IEndB= 180448 NGot= 402653184 MDV= 49609842 LenX= 49609842 LenY= 49556501 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= 26565 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= 402652640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359035444. 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= 26565 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= 1.21D-14 1.04D-09 XBig12= 1.23D+03 2.72D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.21D-14 1.04D-09 XBig12= 2.03D+02 3.26D+00. 93 vectors produced by pass 2 Test12= 1.21D-14 1.04D-09 XBig12= 1.06D+00 1.26D-01. 93 vectors produced by pass 3 Test12= 1.21D-14 1.04D-09 XBig12= 1.41D-03 3.92D-03. 79 vectors produced by pass 4 Test12= 1.21D-14 1.04D-09 XBig12= 2.75D-07 3.31D-05. 16 vectors produced by pass 5 Test12= 1.21D-14 1.04D-09 XBig12= 3.52D-11 6.16D-07. 2 vectors produced by pass 6 Test12= 1.21D-14 1.04D-09 XBig12= 5.08D-15 9.63D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 469 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 415.671 -6.676 212.803 -1.848 1.208 77.544 708.865 -21.555 478.429 -5.429 5.055 115.566 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1872.900S 2018-04-10T11:13:56.000+02:00 -100.72229 -100.71994 -18.74583 -9.99287 -9.99282 -9.98728 -9.95500 -9.94622 -9.94410 -9.94271 -9.93276 -9.93247 -9.92372 -9.92337 -9.92242 -9.91669 -9.91413 -9.91295 -9.90352 -9.20126 -9.19893 -7.02711 -7.02478 -7.01335 -7.01279 -7.01097 -7.01047 -0.93946 -0.84369 -0.80855 -0.79163 -0.77373 -0.74086 -0.71917 -0.70134 -0.68790 -0.68147 -0.64316 -0.60174 -0.58135 -0.55967 -0.55627 -0.53266 -0.49891 -0.48499 -0.46540 -0.44894 -0.43475 -0.42730 -0.42079 -0.40998 -0.40746 -0.38691 -0.38510 -0.38361 -0.38298 -0.37799 -0.36339 -0.35547 -0.35516 -0.34562 -0.33302 -0.32945 -0.31949 -0.31609 -0.30310 -0.30253 -0.28811 -0.28140 -0.27177 -0.24836 -0.23899 -0.22822 -0.22124 -0.20338 -0.12327 -0.07463 -0.06872 -0.04877 -0.04830 -0.02372 -0.00895 0.02437 0.06365 0.08156 0.08824 0.09300 0.10382 0.10578 0.12477 0.12905 0.13326 0.14185 0.14469 0.15134 0.15721 0.16341 0.16727 0.17275 0.18298 0.19696 0.20270 0.21427 0.22673 0.23466 0.23780 0.24219 0.25576 0.26169 0.26379 0.26574 0.26876 0.28018 0.29058 0.30202 0.30597 0.31548 0.31805 0.32031 0.32536 0.33082 0.33327 0.33874 0.34621 0.35051 0.35824 0.36530 0.37126 0.37595 0.37979 0.38508 0.38625 0.39106 0.39606 0.39707 0.40375 0.40629 0.41865 0.42358 0.42955 0.44300 0.46538 0.46904 0.47669 0.48716 0.49707 0.50179 0.51231 0.51902 0.53151 0.54397 0.55123 0.57890 0.59582 0.60015 0.62075 0.62595 0.64283 0.65918 0.66628 0.66948 0.67687 0.69433 0.71933 0.72258 0.74514 0.74848 0.75221 0.77964 0.79719 0.83856 0.83923 0.85104 0.88506 0.90630 0.91992 0.92765 0.93252 0.96108 0.96381 0.98604 1.00266 1.01048 1.03560 1.03969 1.06203 1.07131 1.07723 1.09822 1.10810 1.14564 1.15701 1.20512 1.21758 1.23333 1.26341 1.27281 1.32447 1.37425 1.39800 1.44989 1.51799 1.67528 5.85369 5.86630 5.88506 5.88972 5.89927 5.92287 8.77895 8.85044 22.23272 22.37066 22.47089 22.49008 22.54372 22.54698 22.56268 22.58470 22.63085 22.64126 22.67265 22.69615 22.70562 22.73779 22.77083 22.78019 41.55322 217.67697 217.76175 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 O C 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 -0.025928 -0.031079 -0.242358 0.297568 0.438108 -0.332033 -0.349757 -0.408855 -0.381150 0.601311 0.089008 -0.256162 -0.291795 -0.805850 -0.311121 -0.363209 -0.224870 -0.236103 -0.103534 0.213530 0.279773 0.232734 0.235295 0.292199 0.203221 0.230347 0.227853 0.240964 0.235251 0.285165 0.261478 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 O C C C C C C C C C C C C C C C C -0.025928 -0.031079 -0.242358 0.297568 0.438108 -0.118503 -0.069984 -0.176121 -0.145855 0.601311 0.089008 0.036037 -0.088574 -0.106687 -0.311121 -0.127958 0.060295 0.025375 -0.103534 0.00000 -8.72951640e-01 -1.74252801e+00 5.35228479e-03 4.15670575e+02 -6.67552322e+00 2.12802923e+02 -1.84834951e+00 1.20788311e+00 7.75442596e+01 -18.5223 -1.5308 0.0008 0.0023 0.0027 3.3323 5.0322 7.7351 21.4881 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 -18.2732 7.4429 21.4111 41.6237 56.7409 79.3740 124.1628 134.9074 159.7188 160.2711 172.2126 209.3987 252.5460 277.6828 343.8353 345.9090 348.9717 370.1643 402.5469 403.4080 444.0646 451.3059 479.2262 540.9507 549.9854 588.3521 634.7000 642.6266 665.3362 695.6450 715.4148 743.8845 778.4204 813.5308 818.6580 832.2824 858.7533 869.4598 878.9497 890.4762 955.8021 959.7784 985.6636 1004.1240 1007.5703 1020.0878 1022.7295 1032.8678 1046.6640 1086.8628 1124.4862 1136.7772 1192.3571 1215.8522 1221.3275 1233.0053 1270.0734 1298.7370 1303.1038 1337.0169 1361.7892 1374.0714 1389.2530 1397.8452 1412.1904 1456.8622 1467.5978 1472.0185 1503.3757 1517.1396 1553.4978 1576.9467 1588.2892 1618.6484 1635.9208 2976.2755 3058.2285 3088.8665 3123.2459 3124.3456 3127.6375 3144.9094 3153.2100 3157.5923 3161.3793 3178.6732 3186.7102 1.0553 5.1615 4.2045 7.1347 8.4660 3.5298 4.7317 4.6431 6.4989 8.3495 4.8075 11.0809 6.2403 3.9400 4.1141 3.4895 6.5139 10.1168 2.7996 8.9593 3.0077 6.0366 2.8748 4.8137 4.4495 6.0888 6.9498 7.2056 3.5244 7.5486 3.3786 2.5658 5.8734 5.9858 1.4033 1.6069 1.3401 1.4155 4.4277 2.0440 1.3665 1.3784 1.4796 1.3649 3.3643 1.2737 2.9594 3.1367 1.5926 2.4900 1.3283 1.5128 1.1751 1.9835 2.7061 1.8365 1.4233 1.3937 2.2283 1.5261 3.4671 4.3541 5.2658 1.2244 3.6198 2.7014 1.1190 1.0591 2.6542 8.2536 7.6412 6.2393 7.0037 6.2095 5.7337 1.0392 1.0942 1.1000 1.0898 1.0882 1.0892 1.0922 1.0890 1.0913 1.0942 1.0967 1.0939 0.0002 0.0002 0.0011 0.0073 0.0161 0.0131 0.0430 0.0498 0.0977 0.1264 0.0840 0.2863 0.2345 0.1790 0.2866 0.2460 0.4674 0.8167 0.2673 0.8590 0.3494 0.7244 0.3890 0.8299 0.7930 1.2418 1.6495 1.7532 0.9192 2.1522 1.0188 0.8365 2.0969 2.3341 0.5541 0.6558 0.5823 0.6305 2.0154 0.9549 0.7355 0.7481 0.8469 0.8108 2.0123 0.7809 1.8238 1.9716 1.0279 1.7330 0.9896 1.1518 0.9843 1.7276 2.3782 1.6450 1.3527 1.3850 2.2293 1.6073 3.7883 4.8435 5.9880 1.4096 4.2532 3.3781 1.4200 1.3521 3.5345 11.1930 10.8651 9.1416 10.4097 9.5854 9.0408 5.4234 6.0298 6.1836 6.2632 6.2584 6.2777 6.3644 6.3796 6.4107 6.4429 6.5285 6.5449 0.6225 0.1072 0.2191 0.1379 2.3421 0.3186 0.2803 0.2977 0.1579 0.5903 0.2402 0.1609 4.2186 3.1901 0.2572 2.0097 0.4611 17.5002 0.1062 24.9268 6.6718 4.5064 17.2254 2.0615 10.6251 14.9565 1.7806 1.1444 2.8518 28.0328 0.6980 10.8683 46.6038 27.7963 70.7403 5.9076 19.4819 19.2973 0.8750 3.0650 0.5510 0.2260 5.9188 1.4186 34.1448 39.1192 19.1496 109.1821 25.5912 60.4176 13.6749 38.3572 126.2698 58.6687 37.9706 48.4743 24.6050 58.8319 180.0271 18.7312 72.7321 36.1305 17.5848 14.4872 10.2724 151.0725 10.2389 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