Gaussian 09 GINC-KIMIK2120 CBGUSER 000158646 EM64L-G09RevD.01 2-Sep-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 220.0156609999999 0 1 AuxInfo=1/0/N:11,9,10,7,8,6,1,2,5,4,3/E:(2,3)(4,5)(7,8)/CRV:10.4,11.1/rA:23ClClS1P4NCCCCCCHHHHHHHHHHHH/rB:;;s1s2s3;s4;s5;s6;s6;s7;s8;s9s10;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28038.inp" -scrdir="/scratch/" chk=000158646.chk nprocshared=8 mem=21GB #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 000158646 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 32 31 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 30.9737634 14.0030740 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 1 2 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 (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 1 2 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 4 4 4 5 6 23 7 8 12 9 13 14 10 15 16 11 17 18 11 19 20 21 22 2.0179 2.0172 1.945 1.6521 1.443 1.0198 1.5308 1.5306 1.0972 1.5265 1.0973 1.0868 1.5265 1.0971 1.0982 1.526 1.096 1.0972 1.5262 1.097 1.0958 1.0958 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 2 2 3 4 4 6 5 5 5 7 7 8 6 6 6 9 9 13 6 6 6 10 10 15 7 7 7 11 11 17 8 8 8 11 11 19 9 9 9 10 10 21 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 2 3 5 3 5 5 6 23 23 7 8 12 8 12 12 9 13 14 13 14 14 10 15 16 15 16 16 11 17 18 17 18 18 11 19 20 19 20 20 10 21 22 21 22 22 100.1788 107.7128 107.3689 108.4362 109.7013 121.3517 119.776 116.247 109.4407 110.7292 110.5138 108.9825 111.3433 108.269 106.8724 111.6012 110.7382 111.8763 109.5221 104.9312 107.9515 111.6316 110.1675 110.1021 109.1795 108.886 106.7403 111.6296 109.7208 109.4949 109.6278 109.3441 106.9065 111.6563 109.4214 109.6619 109.4186 109.6452 106.9198 111.6248 109.6736 109.3979 109.6703 109.4049 106.9543 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 2 3 3 4 4 4 23 23 23 5 5 5 8 8 8 12 12 12 5 5 5 7 7 7 12 12 12 6 6 6 13 13 13 14 14 14 6 6 6 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 8 8 8 19 19 19 20 20 20 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 6 23 6 23 6 23 7 8 12 7 8 12 9 13 14 9 13 14 9 13 14 10 15 16 10 15 16 10 15 16 11 17 18 11 17 18 11 17 18 11 19 20 11 19 20 11 19 20 10 21 22 10 21 22 10 21 22 9 21 22 9 21 22 9 21 22 -175.6775 -40.4707 -67.6978 67.5089 60.0002 -164.793 75.6165 -160.5283 -43.372 -62.3076 61.5476 178.7039 177.7837 55.4918 -64.9834 54.4057 -67.8862 171.6386 -62.7975 174.9106 54.4353 -177.8501 60.673 -56.79 -54.3494 -175.8263 66.7108 63.6988 -57.778 -175.241 -54.532 -176.2679 66.6916 68.4559 -53.2801 -170.3205 -175.887 62.377 -54.6634 54.4175 -66.8675 176.1528 176.465 55.1799 -61.7997 -67.3476 171.3673 54.3877 54.4402 176.1944 -66.7911 176.2299 -62.0159 54.9986 -66.8709 54.8833 171.8978 -54.3818 -176.1378 66.8455 66.9049 -54.8512 -171.8679 -176.1267 62.1172 -54.8995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 138 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 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 25914 LenC2= 5058 LenP2D= 15736. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.53D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00206 0.00507 0.00588 0.00599 0.00703 0.01684 0.01953 0.01995 0.03793 0.03994 0.04015 0.04253 0.04854 0.04897 0.04918 0.05555 0.05590 0.05662 0.06076 0.06604 0.07984 0.08064 0.08114 0.08174 0.08316 0.08347 0.08504 0.10043 0.10879 0.12066 0.12068 0.13724 0.15108 0.15410 0.16337 0.17020 0.19656 0.21377 0.22104 0.24015 0.25506 0.28026 0.28125 0.28394 0.29615 0.29968 0.30911 0.31088 0.33684 0.33938 0.33988 0.34001 0.34008 0.34015 0.34027 0.34103 0.34143 0.34159 0.34530 0.35256 0.40366 0.42183 0.44319 RFO step: Lambda=-9.44128568D-08. 1 2 0.00105870 0.00000070 0.00000072 0.00000050 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 D65 D66 4.30285 4.35418 3.85840 3.21948 2.81325 1.93891 2.92890 2.92381 2.09447 2.92530 2.09576 2.09092 2.92692 2.08919 2.09940 2.92336 2.09045 2.09660 2.92405 2.09583 2.09091 2.09104 2.09680 1.69921 2.08941 1.72457 1.99565 1.86814 2.03874 2.16797 2.03138 2.04752 1.96806 1.89039 1.86293 1.94280 1.90016 1.89671 1.92976 1.90097 1.91739 1.91631 1.92788 1.87042 1.92874 1.91405 1.90432 1.93288 1.90538 1.87752 1.94410 1.91257 1.90706 1.92757 1.90886 1.86176 1.94818 1.90456 1.90903 1.90840 1.92830 1.86328 1.93984 1.92247 1.90717 1.92004 1.90801 1.86469 2.77975 -0.65665 -1.74856 1.09822 0.51400 -2.92240 1.39734 -2.72782 -0.68837 -1.44695 0.71107 2.75053 3.11786 1.01074 -1.03301 0.98914 -1.11798 3.12145 -1.10129 3.07477 1.03101 3.12547 0.98979 -1.06257 -0.98458 -3.12026 1.11057 1.10791 -1.02777 -3.08014 -0.97503 -3.11323 1.13587 1.12293 -1.01526 -3.04935 -3.10117 1.04382 -0.99027 0.96962 -1.14167 3.10903 3.09423 0.98294 -1.04955 -1.12489 3.04701 1.01452 0.96287 3.09549 -1.14431 3.09242 -1.05816 0.98523 -1.14697 0.98564 3.02902 -0.96117 -3.09519 1.14552 1.14787 -0.98614 -3.02861 -3.08951 1.05965 -0.98282 -0.00004 0.00009 -0.00017 0.00001 0.00005 0.00001 -0.00002 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00002 -0.00003 0.00000 0.00004 -0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00033 0.00010 -0.00034 -0.00002 0.00007 0.00007 0.00005 -0.00003 0.00000 0.00001 -0.00005 -0.00001 -0.00006 0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00011 -0.00023 0.00006 0.00016 -0.00015 0.00004 0.00017 -0.00008 -0.00048 0.00014 -0.00011 -0.00011 0.00005 -0.00004 0.00006 -0.00002 0.00007 0.00002 -0.00003 -0.00004 0.00000 0.00007 0.00002 -0.00001 -0.00002 -0.00003 -0.00004 0.00002 -0.00007 -0.00005 0.00004 0.00004 0.00002 0.00002 0.00000 -0.00009 0.00000 0.00006 0.00001 0.00002 -0.00006 0.00003 -0.00002 0.00003 0.00000 0.00038 -0.00124 0.00048 -0.00113 0.00060 -0.00102 -0.00149 -0.00140 -0.00144 0.00009 0.00017 0.00013 -0.00011 -0.00010 -0.00016 -0.00010 -0.00010 -0.00016 -0.00019 -0.00019 -0.00024 0.00001 -0.00003 0.00001 0.00014 0.00010 0.00015 0.00017 0.00013 0.00017 0.00002 0.00001 0.00005 0.00008 0.00007 0.00011 0.00004 0.00002 0.00006 -0.00015 -0.00016 -0.00012 -0.00008 -0.00010 -0.00006 -0.00017 -0.00018 -0.00014 0.00001 -0.00004 -0.00006 -0.00004 -0.00009 -0.00011 0.00004 -0.00001 -0.00004 0.00007 0.00014 0.00014 0.00008 0.00015 0.00015 0.00013 0.00020 0.00020 -0.00017 0.00026 -0.00028 0.00005 0.00012 -0.00002 -0.00014 -0.00009 0.00006 0.00004 0.00003 0.00001 0.00005 -0.00001 0.00000 -0.00005 -0.00001 0.00000 -0.00005 0.00000 0.00000 0.00002 0.00000 0.00006 -0.00008 -0.00005 0.00011 0.00000 -0.00003 -0.00007 -0.00011 0.00012 -0.00004 -0.00011 0.00018 0.00002 0.00002 -0.00006 0.00001 0.00001 -0.00009 0.00007 0.00005 -0.00006 -0.00001 -0.00006 0.00003 0.00006 0.00002 -0.00003 0.00000 0.00001 0.00008 -0.00008 -0.00002 0.00000 0.00000 0.00006 0.00006 -0.00003 -0.00008 0.00000 -0.00003 0.00004 -0.00001 -0.00001 0.00001 0.00000 -0.00014 -0.00035 -0.00010 -0.00031 0.00002 -0.00019 -0.00050 -0.00058 -0.00062 -0.00025 -0.00033 -0.00037 -0.00017 -0.00027 -0.00016 -0.00001 -0.00012 0.00000 0.00004 -0.00006 0.00005 0.00012 0.00010 0.00015 0.00001 -0.00001 0.00004 0.00000 -0.00002 0.00004 0.00000 0.00009 0.00003 0.00006 0.00015 0.00010 0.00006 0.00015 0.00010 0.00001 0.00002 -0.00005 -0.00004 -0.00003 -0.00010 -0.00002 -0.00002 -0.00009 0.00002 0.00002 0.00003 -0.00002 -0.00003 -0.00001 -0.00007 -0.00008 -0.00006 -0.00003 -0.00006 -0.00006 0.00001 -0.00001 -0.00001 -0.00005 -0.00007 -0.00007 0.00016 0.00035 -0.00062 0.00002 0.00018 0.00005 -0.00009 -0.00011 0.00005 0.00005 -0.00002 0.00000 -0.00001 0.00000 0.00004 -0.00006 0.00000 -0.00001 -0.00005 -0.00001 -0.00001 0.00001 -0.00001 0.00017 -0.00031 0.00001 0.00027 -0.00015 0.00000 0.00010 -0.00019 -0.00036 0.00010 -0.00022 0.00007 0.00008 -0.00002 0.00000 -0.00001 0.00008 -0.00007 0.00005 0.00001 -0.00006 0.00006 -0.00005 0.00002 0.00004 -0.00001 -0.00007 0.00002 -0.00006 0.00003 -0.00003 0.00002 0.00002 0.00002 0.00005 -0.00003 -0.00003 -0.00003 0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00004 0.00000 0.00024 -0.00159 0.00039 -0.00145 0.00063 -0.00121 -0.00199 -0.00198 -0.00206 -0.00017 -0.00016 -0.00024 -0.00028 -0.00038 -0.00032 -0.00012 -0.00022 -0.00016 -0.00015 -0.00025 -0.00019 0.00013 0.00007 0.00017 0.00015 0.00009 0.00019 0.00017 0.00011 0.00021 0.00002 0.00009 0.00008 0.00014 0.00022 0.00020 0.00011 0.00018 0.00016 -0.00013 -0.00014 -0.00017 -0.00012 -0.00013 -0.00016 -0.00019 -0.00020 -0.00023 0.00003 -0.00002 -0.00003 -0.00006 -0.00011 -0.00012 -0.00004 -0.00009 -0.00010 0.00004 0.00009 0.00008 0.00010 0.00014 0.00014 0.00008 0.00012 0.00012 4.30301 4.35453 3.85778 3.21950 2.81343 1.93896 2.92881 2.92370 2.09453 2.92534 2.09574 2.09091 2.92690 2.08918 2.09943 2.92330 2.09045 2.09659 2.92400 2.09582 2.09091 2.09105 2.09679 1.69938 2.08910 1.72458 1.99592 1.86798 2.03875 2.16808 2.03118 2.04716 1.96816 1.89016 1.86299 1.94288 1.90014 1.89671 1.92975 1.90105 1.91732 1.91636 1.92789 1.87036 1.92880 1.91401 1.90435 1.93293 1.90537 1.87744 1.94412 1.91251 1.90709 1.92754 1.90888 1.86179 1.94821 1.90462 1.90900 1.90837 1.92827 1.86330 1.93983 1.92246 1.90719 1.92001 1.90805 1.86469 2.77999 -0.65825 -1.74818 1.09677 0.51463 -2.92361 1.39535 -2.72980 -0.69042 -1.44711 0.71091 2.75029 3.11759 1.01036 -1.03333 0.98902 -1.11820 3.12129 -1.10144 3.07451 1.03082 3.12560 0.98986 -1.06241 -0.98443 -3.12017 1.11075 1.10807 -1.02767 -3.07993 -0.97501 -3.11313 1.13595 1.12308 -1.01505 -3.04915 -3.10107 1.04399 -0.99011 0.96949 -1.14180 3.10886 3.09411 0.98282 -1.04971 -1.12508 3.04682 1.01429 0.96291 3.09546 -1.14434 3.09236 -1.05827 0.98511 -1.14701 0.98555 3.02893 -0.96113 -3.09511 1.14561 1.14797 -0.98600 -3.02847 -3.08943 1.05978 -0.98269 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000173 0.000020 0.005988 0.001059 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.124260e-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 1 2 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 4 4 4 5 6 23 7 8 12 9 13 14 10 15 16 11 17 18 11 19 20 21 22 2.277 2.3041 2.0418 1.7037 1.4887 1.026 1.5499 1.5472 1.1083 1.548 1.109 1.1065 1.5489 1.1056 1.111 1.547 1.1062 1.1095 1.5473 1.1091 1.1065 1.1065 1.1096 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 2 2 3 4 4 6 5 5 5 7 7 8 6 6 6 9 9 13 6 6 6 10 10 15 7 7 7 11 11 17 8 8 8 11 11 19 9 9 9 10 10 21 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 2 3 5 3 5 5 6 23 23 7 8 12 8 12 12 9 13 14 13 14 14 10 15 16 15 16 16 11 17 18 17 18 18 11 19 20 19 20 20 10 21 22 21 22 22 97.3577 119.7144 98.8108 114.3426 107.0364 116.8113 124.2158 116.3892 117.3142 112.7616 108.3111 106.7379 111.3141 108.8713 108.6733 110.5671 108.9173 109.8585 109.7965 110.4595 107.1671 110.5087 109.6671 109.1097 110.7461 109.1705 107.5737 111.3888 109.5822 109.2664 110.4415 109.3694 106.6712 111.6228 109.1235 109.3794 109.3433 110.4833 106.7581 111.1445 110.1494 109.2729 110.0104 109.3208 106.8391 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 2 2 3 3 4 4 4 23 23 23 5 5 5 8 8 8 12 12 12 5 5 5 7 7 7 12 12 12 6 6 6 13 13 13 14 14 14 6 6 6 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 8 8 8 19 19 19 20 20 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 6 23 6 23 6 23 7 8 12 7 8 12 9 13 14 9 13 14 9 13 14 10 15 16 10 15 16 10 15 16 11 17 18 11 17 18 11 17 18 11 19 20 11 19 20 11 19 20 10 21 22 10 21 22 10 21 22 9 21 22 9 21 22 9 21 159.2681 -37.6234 -100.1852 62.9233 29.4501 -167.4413 80.0618 -156.2928 -39.4405 -82.9039 40.7415 157.5938 178.6405 57.911 -59.1874 56.6736 -64.0558 178.8458 -63.0995 176.1711 59.0727 179.0762 56.7108 -60.8808 -56.4121 -178.7776 63.6308 63.4783 -58.8871 -176.4788 -55.8651 -178.3747 65.0805 64.3393 -58.1704 -174.7151 -177.6842 59.8062 -56.7385 55.5551 -65.4126 178.134 177.2861 56.3184 -60.1349 -64.4513 174.581 58.1276 55.1686 177.3583 -65.5644 177.1824 -60.6279 56.4494 -65.7167 56.473 173.5503 -55.0712 -177.3415 65.6336 65.7684 -56.5019 -173.5268 -177.016 60.7137 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.0156609999999 AuxInfo=1/0/N:11,9,10,7,8,6,1,2,5,4,3/E:(2,3)(4,5)(7,8)/CRV:10.4,11.1/rA:23ClClS1P4NCCCCCCHHHHHHHHHHHH/rB:;;s1s2s3;s4;s5;s6;s6;s7;s8;s9s10;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.095152 0.000000 3.200503 3.214637 0.000000 2.017914 2.017241 1.944997 0.000000 2.965112 3.007615 3.139463 1.652110 0.000000 4.349264 3.558819 3.698157 2.679484 1.443018 0.000000 4.972613 3.252916 4.504217 3.309986 2.447363 1.530849 0.000000 5.352216 5.024501 4.919703 3.978264 2.443963 1.530581 2.528188 0.000000 6.462570 4.555914 5.562438 4.695486 3.800338 2.528697 1.526504 2.951828 0.000000 6.758846 5.950108 5.904403 5.188101 3.798368 2.528910 2.951782 1.526479 2.524724 0.000000 7.172797 5.770569 6.435995 5.537132 4.279754 2.954828 2.525070 2.525632 1.525951 1.526173 0.000000 4.672561 3.766963 3.190624 2.799323 2.077575 1.097248 2.144892 2.126384 2.772350 2.759035 3.315565 0.000000 4.982288 3.453033 5.186916 3.668052 2.685325 2.176514 1.097306 2.849014 2.157266 3.399062 2.834539 3.064579 0.000000 4.781525 2.478484 4.116462 3.050212 2.770003 2.182735 1.086763 3.479744 2.089535 3.909004 3.420278 2.465283 1.766417 0.000000 5.369717 5.551609 4.829855 4.150542 2.711749 2.168916 3.479047 1.097108 3.939270 2.152712 3.467403 2.443520 3.852074 4.317637 0.000000 5.393399 5.260588 5.581582 4.325249 2.681279 2.168874 2.830355 1.098160 3.379417 2.149721 2.816936 3.046548 2.712989 3.847984 1.761718 0.000000 7.052178 4.828820 6.319477 5.363043 4.597334 3.474502 2.158820 3.938521 1.095994 3.469292 2.157150 3.778081 2.445273 2.428776 4.972036 4.186490 0.000000 6.734675 4.728790 5.291541 4.813446 4.145467 2.822027 2.156862 3.375856 1.097231 2.818204 2.154450 2.618777 3.058296 2.374170 4.183238 4.063648 1.761974 0.000000 7.035572 6.152738 5.670162 5.321724 4.143741 2.822664 3.377263 2.155717 2.819515 1.096984 2.155413 2.604477 4.080825 4.145320 2.447413 3.053382 3.816855 2.670519 0.000000 7.508134 6.942803 6.825897 6.084891 4.593359 3.473866 3.937521 2.157919 3.469181 1.095820 2.157438 3.761037 4.206977 4.944164 2.493157 2.441557 4.291395 3.815831 1.761786 0.000000 8.213992 6.663218 7.245314 6.507370 5.317363 3.940587 3.469810 3.470173 2.157572 2.157726 1.095777 4.115317 3.828752 4.229317 4.288167 3.812924 2.500385 2.451004 2.451996 2.501373 0.000000 7.285174 6.004785 7.017928 5.855783 4.492123 3.379352 2.818484 2.819699 2.154900 2.155184 1.096912 4.010422 2.687397 3.781082 3.814693 2.668009 2.451800 3.056545 3.057202 2.451682 1.762088 0.000000 3.030727 3.295504 4.028812 2.293397 1.019803 2.025311 2.664073 2.653879 4.058467 4.051606 4.404502 2.928015 2.468610 3.112890 3.037214 2.454732 4.729156 4.630961 4.624690 4.717678 5.492571 4.362528 0.000000 1.1414305 0.3506825 0.3335291 -9.95736 -9.90730 -9.90048 -9.90026 -9.89790 -9.89522 -9.20825 -9.20205 -7.66583 -7.03333 -7.02639 -7.02002 -7.01966 -7.01412 -7.01376 -6.49249 -5.69165 -5.67845 -5.67746 -4.70867 -4.70797 -4.70630 -0.91956 -0.84357 -0.78945 -0.76858 -0.70232 -0.69303 -0.68137 -0.58491 -0.57047 -0.55843 -0.51842 -0.48589 -0.46609 -0.43602 -0.42703 -0.41139 -0.40497 -0.38575 -0.37104 -0.36620 -0.35259 -0.32879 -0.32403 -0.31800 -0.30895 -0.30686 -0.29390 -0.29199 -0.28902 -0.27584 -0.24593 -0.22380 -0.21572 -0.08263 -0.05181 -0.01039 0.03156 0.06110 0.07929 0.08995 0.09786 0.10464 0.11860 0.12324 0.14283 0.16714 0.17601 0.17715 0.18206 0.18636 0.19854 0.19949 0.20269 0.21428 0.21731 0.23828 0.27891 0.28745 0.29320 0.29992 0.30597 0.32183 0.34453 0.35535 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.72560 -100.71860 -88.06156 -76.51123 -14.04660 -9.95736 -9.90730 -9.90048 -9.90026 -9.89790 -9.89522 -9.20825 -9.20205 -7.66583 -7.03333 -7.02639 -7.02002 -7.01966 -7.01412 -7.01376 -6.49249 -5.69165 -5.67845 -5.67746 -4.70867 -4.70797 -4.70630 -0.91956 -0.84357 -0.78945 -0.76858 -0.70232 -0.69303 -0.68137 -0.58491 -0.57047 -0.55843 -0.51842 -0.48589 -0.46609 -0.43602 -0.42703 -0.41139 -0.40497 -0.38575 -0.37104 -0.36620 -0.35259 -0.32879 -0.32403 -0.31800 -0.30895 -0.30686 -0.29390 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H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 N 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74387 1.22396 0.97459 1.01174 1.08610 0.92241 1.79049 1.80076 1.79724 0.22787 0.22742 0.22740 0.77211 0.89887 0.85693 0.74225 0.92103 0.83065 0.74386 1.22397 0.97464 1.01135 1.08167 0.92560 1.80163 1.78587 1.80146 0.22722 0.22814 0.22725 0.91063 0.71362 0.90909 0.94650 0.61842 0.93372 0.74111 1.22726 0.97817 1.00943 1.07648 0.92292 1.80203 1.80514 1.78853 0.21090 0.21026 0.21281 0.73787 0.77914 0.57654 0.79806 0.83738 0.35120 0.74229 1.22723 0.95425 1.02535 1.00323 0.64610 1.83135 1.82977 1.83471 0.16375 0.16331 0.16070 0.59280 0.58616 0.66537 0.47832 0.47253 0.47687 1.15923 0.83099 0.81691 0.83944 0.94459 1.18420 0.98471 0.12032 0.46830 0.20746 1.17431 0.81410 0.73311 0.53475 0.78286 0.90053 0.93029 -0.05107 0.02127 0.20931 1.17423 0.81418 0.72372 0.59704 0.90310 0.88332 0.90694 0.12782 0.09722 0.19720 1.17425 0.81417 0.72481 0.61392 0.86965 0.90209 0.90978 0.06779 0.17172 0.18151 1.17424 0.81424 0.72352 0.61277 0.86171 0.90664 0.91242 0.06419 0.15194 0.19346 1.17425 0.81425 0.72425 0.60811 0.87745 0.88976 0.91373 0.11176 0.09697 0.19593 1.17425 0.81427 0.72427 0.60448 0.90166 0.86432 0.91467 0.14243 0.05480 0.19795 0.51755 0.21236 0.51742 0.28063 0.51981 0.24419 0.51642 0.24671 0.51750 0.29449 0.51877 0.26904 0.51800 0.27394 0.51794 0.27500 0.51892 0.26810 0.51950 0.27022 0.51855 0.28534 0.49142 0.17372 4.8020 -0.0676 2.3579 5.3501 -106.0600 -99.3718 -96.8366 -0.6622 -4.3267 -1.2402 -5.3039 1.3843 3.9195 -0.6622 -4.3267 -1.2402 252.4024 -14.9824 24.9739 80.8364 -4.9071 12.7070 80.3272 -6.2402 5.3160 1.4353 -3756.6672 -751.5845 -558.1375 -1.3139 -47.4773 8.6729 -9.4266 -32.8797 -12.6231 -747.9592 -726.0157 -223.9576 -8.1496 -7.0118 3.1319 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.0156609999999 AuxInfo=1/0/N:11,9,10,7,8,6,5,4,3;1;2/E:(2,3)(4,5);;/CRV:8.2,9.1;;/rA:23Cl0Cl0S1P2NCCCCCCHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s6;s7;s8;s9s10;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.440549 0.000000 3.736618 3.654613 0.000000 2.276972 2.304133 2.041775 0.000000 3.045569 3.242176 3.195208 1.703674 0.000000 4.484335 4.203530 3.593459 2.823314 1.488707 0.000000 5.455012 4.108600 4.278851 3.551431 2.530588 1.549905 0.000000 5.215912 5.512471 4.908466 4.066095 2.461188 1.547216 2.557217 0.000000 6.881694 5.575083 5.260957 4.938267 3.884643 2.546418 1.548000 2.989579 0.000000 6.695049 6.675631 5.786195 5.320795 3.839691 2.544012 2.985181 1.548857 2.552316 0.000000 7.390975 6.628167 6.234017 5.747420 4.359691 2.982046 2.556585 2.561150 1.546978 1.547340 0.000000 4.713719 4.578918 2.994519 2.907216 2.096442 1.108348 2.177586 2.172649 2.799711 2.797015 3.362399 0.000000 5.542718 4.073442 5.043741 3.914559 2.762674 2.178690 1.109029 2.822249 2.188407 3.389623 2.837425 3.088662 0.000000 5.360150 3.462172 3.778425 3.249448 2.786158 2.188968 1.106466 3.514385 2.194989 3.989661 3.518276 2.505767 1.782861 0.000000 4.937610 5.911652 4.908502 4.148837 2.676558 2.183457 3.512530 1.105550 3.991799 2.198708 3.523129 2.495678 3.824802 4.348920 0.000000 5.308906 5.528227 5.609182 4.407102 2.704328 2.180261 2.821772 1.110952 3.391225 2.182490 2.835110 3.088443 2.632434 3.826742 1.788332 0.000000 7.629902 5.876381 5.978492 5.636642 4.702058 3.504737 2.183551 3.992343 1.106219 3.514670 2.193674 3.808313 2.508403 2.527761 5.037981 4.214107 0.000000 7.087110 5.884203 4.909707 5.029915 4.203933 2.822498 2.181885 3.405768 1.109472 2.837618 2.182324 2.620589 3.099181 2.504894 4.229979 4.077594 1.777311 0.000000 6.898317 6.982258 5.494790 5.423983 4.161274 2.820955 3.403665 2.180479 2.837569 1.109065 2.182000 2.618556 4.077069 4.230937 2.504561 3.094059 3.848470 2.672655 0.000000 7.338842 7.585775 6.756442 6.201636 4.636941 3.500741 3.986616 2.181866 3.515092 1.106464 2.194710 3.804651 4.210569 5.034614 2.531550 2.497209 4.360902 3.849728 1.778183 0.000000 8.434109 7.623402 7.019886 6.735140 5.408039 3.980581 3.515917 3.518352 2.190172 2.188709 1.106528 4.176273 3.849432 4.359584 4.362234 3.844809 2.540505 2.499135 2.496901 2.540039 0.000000 7.543691 6.700291 6.855781 6.063511 4.573130 3.406685 2.839877 2.846362 2.181153 2.182092 1.109580 4.059023 2.670620 3.848634 3.856577 2.669606 2.501885 3.094357 3.094449 2.502857 1.779583 0.000000 2.987334 3.448287 4.114065 2.347149 1.026027 2.161200 3.016813 2.634499 4.381215 4.126654 4.645570 2.989859 2.871460 3.409783 2.818855 2.461209 5.129889 4.891497 4.654581 4.753466 5.737208 4.627912 0.000000 0.9289167 0.3197610 0.3056382 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= 161 161 161 161 161 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 25914 LenC2= 4976 LenP2D= 15408. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.93D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 161 161 161 161 161 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1948.88866531941 -1948.95894704414 -0.070281724734 -1949.14755823515 -0.188611191007 -1949.21136063075 -0.063802395600 -1949.25499440342 -0.043633772664 -1949.25831507992 -0.003320676506 -1949.25919843439 -0.000883354470 -1949.25926752091 -0.000069086514 -1949.25927335549 -0.000005834587 -1949.25927476094 -0.000001405450 -1949.25929114443 -0.000016383485 -1949.25929138836 -0.000000243937 -1949.25929116679 0.000000221573 -1949.25929151712 -0.000000350324 -1949.25929152508 -0.000000007963 -1949.25929152518 -0.000000000098 -1949.25929152521 -0.000000000034 -1949.25929152527 -0.000000000057 -1949.25929153 18 1.944511189559e+03 -6.821573639452e+03 1.825312542887e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502827. IVT= 103588 IEndB= 103588 NGot= 2818572288 MDV= 2722398110 LenX= 2722398110 LenY= 2722370113 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.88923583e+00 -2.65768899e-02 9.27668218e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 17 16 15 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.049305141 -0.028266421 0.059630519 -0.003738532 0.091141931 0.020536558 -0.001481897 -0.014168551 -0.055410822 0.008766607 -0.032000213 -0.044565087 0.009702905 -0.017489095 0.028060105 0.023575567 0.003884326 -0.013753714 0.010899524 0.007998887 -0.006682722 -0.001428241 -0.007612920 0.000812631 0.007203704 -0.001105816 0.002209038 0.003293084 0.000761682 -0.000531653 0.005436423 0.001689935 -0.001683005 -0.003112075 -0.000105723 -0.007409144 -0.000713928 -0.001070712 0.007992124 -0.010601507 0.003765515 0.000179253 -0.004748837 -0.004537860 -0.000883522 -0.000804941 0.000599627 0.008618138 0.000906438 0.006869093 0.001042677 -0.000859024 0.000681460 -0.007560320 -0.000097380 -0.000822843 -0.007759439 0.004012289 -0.005665803 0.001213685 0.007094078 0.001466151 -0.002028794 0.001435232 0.000357184 0.008002844 -0.005434347 -0.006369833 0.009970651 0.091141931 0.019078543 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1949.32182869829 -1949.32189516676 -0.000066468469 -1949.32188963295 0.000005533811 -1949.32189646670 -0.000006833748 -1949.32230936510 -0.000412898407 -1949.32230948146 -0.000000116355 -1949.32230934333 0.000000138133 -1949.32230979358 -0.000000450258 -1949.32230981829 -0.000000024706 -1949.32230982083 -0.000000002541 -1949.32230982111 -0.000000000277 -1949.32230982116 -0.000000000050 -1949.32230982113 0.000000000026 -1949.32230982 13 1.942979330373e+03 -6.697440712974e+03 1.764434634046e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502827. IVT= 103588 IEndB= 103588 NGot= 2818572288 MDV= 2722398110 LenX= 2722398110 LenY= 2722370113 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= 13861 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.710162 -100.698726 -88.099353 -76.512412 -14.057881 -9.966980 -9.918551 -9.910831 -9.910023 -9.906846 -9.905423 -9.188220 -9.176759 -7.699790 -7.013965 -7.001930 -7.000775 -7.000296 -6.989479 -6.989359 -6.483462 -5.726408 -5.712866 -5.711592 -4.700466 -4.699138 -4.698847 -0.881637 -0.780551 -0.755420 -0.735921 -0.701358 -0.688673 -0.679840 -0.582177 -0.571587 -0.552489 -0.519118 -0.475053 -0.447792 -0.429808 -0.413244 -0.404762 -0.394374 -0.379272 -0.366608 -0.358825 -0.351339 -0.327523 -0.319094 -0.299126 -0.293159 -0.291168 -0.288149 -0.282052 -0.278436 -0.270918 -0.250694 -0.244936 -0.234768 -0.160739 -0.095262 -0.041116 0.000111 0.057147 0.076892 0.084259 0.092912 0.097738 0.107762 0.110096 0.129575 0.151728 0.161579 0.167916 0.172422 0.174962 0.185885 0.191233 0.195491 0.205474 0.213333 0.219919 0.271895 0.284326 0.289048 0.294115 0.298374 0.321411 0.341465 0.347637 0.353914 0.383306 0.395751 0.410895 0.413681 0.434438 0.436614 0.449598 0.460770 0.469808 0.473504 0.484097 0.494936 0.552327 0.553468 0.566411 0.608142 0.615017 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0.11128 0.01190 0.41459 0.06767 -0.10548 -0.23913 0.14637 -1.02236 -0.21581 -0.20211 0.36083 0.29767 -0.07310 0.04057 -2.58795 -0.57648 0.19110 0.67583 0.44060 0.08111 -0.15013 -0.63802 0.41580 0.26246 0.15918 0.22405 0.15424 -0.07068 0.21300 -0.12589 -0.12262 -0.05333 0.03933 0.34002 0.11425 -0.74017 -0.07211 0.02499 0.15236 0.00826 0.01020 -0.08916 -0.04459 -0.05924 -0.00220 0.04821 0.02219 -0.01230 0.04669 0.05624 -0.00322 -0.00341 -0.03463 0.00551 -0.00843 0.04605 0.01325 0.00480 -0.00959 0.00642 0.01436 -0.00076 -0.00164 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 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 N 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 N 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74388 1.22396 0.97468 1.01252 1.08865 0.93101 1.79526 1.79355 1.79717 0.22874 0.22902 0.22868 0.81663 0.79344 0.84071 0.89035 0.83896 0.92245 0.74388 1.22397 0.97461 1.01269 1.08538 0.93393 1.80035 1.78852 1.79718 0.22848 0.22963 0.22879 0.88134 0.72554 0.83959 0.98572 0.75912 0.92704 0.74117 1.22717 0.97936 1.00841 1.09827 0.92040 1.80431 1.80477 1.78323 0.21059 0.21058 0.21380 0.76343 0.76884 0.50037 0.87269 0.87810 0.34370 0.74238 1.22710 0.95648 1.02551 1.01505 0.67490 1.82834 1.82740 1.83107 0.16653 0.16651 0.16310 0.52587 0.51378 0.59503 0.37953 0.50187 0.42155 1.15928 0.83112 0.81224 0.83934 0.91968 1.15117 0.99927 0.18463 0.49951 0.28987 1.17443 0.81411 0.73608 0.54536 0.74753 0.89882 0.91783 -0.03956 0.01885 0.17811 1.17431 0.81422 0.72519 0.62140 0.88436 0.86416 0.90931 0.11189 0.10596 0.17429 1.17430 0.81420 0.72396 0.63567 0.86365 0.89533 0.89857 0.08316 0.17158 0.16981 1.17430 0.81427 0.72308 0.62691 0.85127 0.90233 0.90239 0.06410 0.15395 0.18118 1.17430 0.81427 0.72332 0.62701 0.86286 0.88361 0.90778 0.10227 0.10697 0.19018 1.17430 0.81429 0.72299 0.62544 0.89453 0.85097 0.90937 0.14597 0.05849 0.19439 0.51237 0.23673 0.51160 0.29556 0.51305 0.26271 0.51293 0.25481 0.51202 0.29984 0.51398 0.27508 0.51266 0.28584 0.51276 0.28464 0.51413 0.27637 0.51445 0.27695 0.51297 0.29311 0.48228 0.15649 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 Cl Cl S P N C C C C C C H H H H H H H H H H H H -0.149670 -0.165753 -0.129192 0.437980 -0.686098 0.008442 -0.385085 -0.430244 -0.393764 -0.392562 -0.390725 0.250898 0.192844 0.224245 0.232257 0.188135 0.210938 0.201494 0.202599 0.209508 0.208598 0.193920 0.361237 0.00000 2.22982527e+00 -3.68816378e-01 3.87336729e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.6676 -0.9374 0.9845 5.8284 -109.1323 -99.9618 -96.7435 1.0843 -0.1644 -1.6163 -7.1864 1.9840 5.2023 1.0843 -0.1644 -1.6163 290.1425 -12.1288 12.4329 91.7227 -6.0935 -1.9441 86.3131 -7.0391 1.9441 1.6746 -4089.0778 -860.5281 -671.5518 -4.5026 56.6069 1.5330 14.0215 39.0920 8.3730 -828.9516 -798.9607 -262.9663 -0.1038 18.0514 2.9994 0 -1949.3223098 4.627E-9 3.796E-5 -5.3429091,1.475092,3.8678171,0.8061249,-0.1222306,-1.2016771 C01 [X(C6H12Cl2N1P1S1)] 2.2298253 -0.3688164 0.3873367 @ 0.000018542 0.000043215 -0.000015127 -0.000005695 0.000102661 0.000028653 0.000000666 -0.000041280 0.000171981 -0.000030723 -0.000041180 -0.000171762 -0.000038853 -0.000023623 -0.000007501 0.000074868 0.000037414 0.000025830 -0.000000554 -0.000021059 -0.000015464 -0.000023365 0.000018639 -0.000005804 0.000021014 -0.000025934 -0.000027473 -0.000007259 -0.000006047 0.000011127 -0.000014405 -0.000008823 -0.000001568 0.000003730 -0.000018430 -0.000011791 0.000000721 0.000022347 -0.000019197 0.000002553 -0.000005021 -0.000018011 -0.000014479 0.000003131 0.000029842 -0.000003810 0.000008009 0.000023617 0.000009150 -0.000011709 -0.000023176 0.000006054 -0.000021414 -0.000012315 -0.000002143 -0.000020749 0.000014540 -0.000007681 -0.000005359 0.000021652 0.000003952 -0.000020845 -0.000010072 0.000004528 0.000003182 -0.000011085 0.000003188 0.000032875 0.000023102 220.0156609999999 AuxInfo=1/0/N:11,9,10,7,8,6,5,4,3;1;2/E:(2,3)(4,5);;/CRV:8.2,9.1;;/rA:23Cl0Cl0S1P2NCCCCCCHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s6;s7;s8;s9s10;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2099 CBGUSER 000158646 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C6H12Cl2NPS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.0156609999999 0 1 AuxInfo=1/0/N:11,9,10,7,8,6,5,4,3;1;2/E:(2,3)(4,5);;/CRV:8.2,9.1;;/rA:23Cl0Cl0S1P2NCCCCCCHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s6;s7;s8;s9s10;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11442.inp" -scrdir="/scratch/" chk=000158646-Freq.chk nprocshared=8 mem=21GB #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 000158646 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 32 31 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 30.9737634 14.0030740 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 1 2 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 (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| 0.000459 0.000128 0.120391 0.032447 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.235744e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1040.7044865889 166 360 166 60 60 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 23 23 23 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 0 220.0156609999999 AuxInfo=1/0/N:11,9,10,7,8,6,5,4,3;1;2/E:(2,3)(4,5);;/CRV:8.2,9.1;;/rA:23Cl0Cl0S1P2NCCCCCCHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s6;s7;s8;s9s10;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.440549 0.000000 3.736618 3.654613 0.000000 2.276971 2.304133 2.041775 0.000000 3.045568 3.242175 3.195208 1.703674 0.000000 4.484334 4.203529 3.593459 2.823314 1.488708 0.000000 5.455011 4.108600 4.278851 3.551431 2.530588 1.549905 0.000000 5.215912 5.512471 4.908466 4.066095 2.461188 1.547217 2.557217 0.000000 6.881694 5.575083 5.260957 4.938267 3.884644 2.546418 1.548000 2.989579 0.000000 6.695049 6.675631 5.786194 5.320795 3.839692 2.544012 2.985181 1.548857 2.552316 0.000000 7.390975 6.628166 6.234017 5.747420 4.359691 2.982046 2.556585 2.561150 1.546977 1.547340 0.000000 4.713719 4.578917 2.994519 2.907217 2.096442 1.108347 2.177586 2.172649 2.799711 2.797015 3.362398 0.000000 5.542717 4.073441 5.043741 3.914558 2.762673 2.178690 1.109029 2.822249 2.188408 3.389623 2.837424 3.088661 0.000000 5.360150 3.462172 3.778424 3.249448 2.786158 2.188968 1.106466 3.514386 2.194990 3.989662 3.518276 2.505767 1.782861 0.000000 4.937609 5.911652 4.908501 4.148837 2.676558 2.183458 3.512529 1.105550 3.991799 2.198708 3.523128 2.495677 3.824801 4.348920 0.000000 5.308905 5.528227 5.609182 4.407102 2.704329 2.180262 2.821773 1.110953 3.391225 2.182491 2.835110 3.088442 2.632434 3.826742 1.788332 0.000000 7.629901 5.876381 5.978492 5.636642 4.702058 3.504737 2.183551 3.992343 1.106219 3.514669 2.193673 3.808313 2.508403 2.527762 5.037980 4.214107 0.000000 7.087110 5.884203 4.909707 5.029916 4.203933 2.822497 2.181885 3.405768 1.109472 2.837618 2.182323 2.620589 3.099180 2.504894 4.229979 4.077594 1.777310 0.000000 6.898316 6.982258 5.494790 5.423984 4.161274 2.820956 3.403665 2.180479 2.837569 1.109065 2.182001 2.618556 4.077069 4.230938 2.504561 3.094060 3.848470 2.672655 0.000000 7.338842 7.585775 6.756442 6.201636 4.636942 3.500742 3.986617 2.181866 3.515092 1.106464 2.194710 3.804651 4.210570 5.034615 2.531550 2.497209 4.360901 3.849728 1.778183 0.000000 8.434108 7.623401 7.019885 6.735140 5.408039 3.980581 3.515916 3.518352 2.190171 2.188708 1.106528 4.176273 3.849432 4.359584 4.362233 3.844809 2.540505 2.499134 2.496900 2.540039 0.000000 7.543690 6.700291 6.855780 6.063511 4.573130 3.406685 2.839877 2.846362 2.181153 2.182092 1.109580 4.059023 2.670620 3.848635 3.856577 2.669606 2.501884 3.094356 3.094449 2.502857 1.779582 0.000000 2.987334 3.448287 4.114065 2.347149 1.026027 2.161200 3.016813 2.634499 4.381215 4.126654 4.645569 2.989859 2.871460 3.409783 2.818855 2.461208 5.129889 4.891497 4.654581 4.753466 5.737207 4.627912 0.000000 C6H12Cl2NPS 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 0 220.0156609999999 AuxInfo=1/0/N:11,9,10,7,8,6,5,4,3;1;2/E:(2,3)(4,5);;/CRV:8.2,9.1;;/rA:23Cl0Cl0S1P2NCCCCCCHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s6;s7;s8;s9s10;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.9289167 0.3197611 0.3056382 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 25914 LenC2= 4976 LenP2D= 15408. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.93D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 161 161 161 161 161 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1948.97993531279 -1948.99833221763 -0.018396904839 -1949.22669822677 -0.228366009143 -1949.27246895277 -0.045770725996 -1949.31332083540 -0.040851882634 -1949.31997305409 -0.006652218686 -1949.32135218340 -0.001379129308 -1949.32190512869 -0.000552945292 -1949.32197667276 -0.000071544069 -1949.32198969458 -0.000013021822 -1949.32199467308 -0.000004978501 -1949.32226245124 -0.000267778159 -1949.32226266741 -0.000000216165 -1949.32226244541 0.000000221994 -1949.32226271331 -0.000000267894 -1949.32226273855 -0.000000025240 -1949.32226273925 -0.000000000704 -1949.32226273937 -0.000000000113 -1949.32226273937 -0.000000000009 -1949.32226273936 0.000000000020 -1949.32226274 20 1.942979524957e+03 -6.697440896347e+03 1.764434622062e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98503099. IVT= 103860 IEndB= 103860 NGot= 2818572288 MDV= 2722397838 LenX= 2722397838 LenY= 2722369841 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= 13861 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 2818571888 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98406189. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.83D-15 1.39D-09 XBig12= 4.50D+02 1.03D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.83D-15 1.39D-09 XBig12= 1.73D+02 2.37D+00. 69 vectors produced by pass 2 Test12= 8.83D-15 1.39D-09 XBig12= 1.41D+00 2.76D-01. 69 vectors produced by pass 3 Test12= 8.83D-15 1.39D-09 XBig12= 2.04D-03 7.00D-03. 40 vectors produced by pass 4 Test12= 8.83D-15 1.39D-09 XBig12= 5.29D-07 6.18D-05. 3 vectors produced by pass 5 Test12= 8.83D-15 1.39D-09 XBig12= 3.79D-11 6.08D-07. 3 vectors produced by pass 6 Test12= 8.83D-15 1.39D-09 XBig12= 6.23D-15 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 322 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.426 -0.972 125.543 -9.104 3.224 133.038 243.947 -3.995 269.084 -51.411 19.917 366.632 (Enter /mnt/data/applications/G09/g09/l716.exe) PT667.800S Sat Sep 2 00:40:42 2017 -100.71017 -100.69872 -88.09936 -76.51242 -14.05789 -9.96697 -9.91855 -9.91082 -9.91002 -9.90684 -9.90541 -9.18823 -9.17675 -7.69980 -7.01397 -7.00192 -7.00078 -7.00030 -6.98947 -6.98935 -6.48347 -5.72642 -5.71287 -5.71160 -4.70047 -4.69914 -4.69885 -0.88164 -0.78055 -0.75541 -0.73592 -0.70136 -0.68868 -0.67984 -0.58218 -0.57159 -0.55249 -0.51912 -0.47504 -0.44779 -0.42980 -0.41324 -0.40476 -0.39438 -0.37927 -0.36661 -0.35882 -0.35135 -0.32752 -0.31909 -0.29913 -0.29316 -0.29117 -0.28814 -0.28205 -0.27843 -0.27092 -0.25069 -0.24494 -0.23477 -0.16074 -0.09527 -0.04112 0.00011 0.05715 0.07691 0.08426 0.09292 0.09774 0.10776 0.11009 0.12958 0.15173 0.16158 0.16791 0.17243 0.17496 0.18589 0.19123 0.19549 0.20547 0.21333 0.21991 0.27189 0.28433 0.28905 0.29411 0.29837 0.32141 0.34149 0.34764 0.35392 0.38332 0.39576 0.41090 0.41369 0.43445 0.43662 0.44960 0.46076 0.46980 0.47350 0.48410 0.49494 0.55232 0.55348 0.56642 0.60813 0.61502 0.64477 0.64687 0.67753 0.69558 0.70278 0.71030 0.71614 0.74728 0.77211 0.79345 0.82492 0.85204 0.85273 0.93842 0.94363 0.96620 0.97950 1.02975 1.04080 1.09179 1.09723 1.12597 1.14492 1.14924 1.17208 1.19611 1.23118 1.36812 1.41466 1.47463 4.52312 4.56387 4.65777 5.09087 5.10423 5.16873 5.83507 5.86730 5.87790 5.88841 5.89632 5.92830 6.18846 7.24458 8.55365 8.57210 22.44102 22.56628 22.57949 22.63602 22.65131 22.66205 31.43604 166.54402 191.43049 217.40801 217.43611 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 Cl Cl S P N C C C C C C H H H H H H H H H H H H -0.149699 -0.165744 -0.129228 0.438069 -0.686107 0.008717 -0.385139 -0.430424 -0.394006 -0.392638 -0.390322 0.250799 0.192829 0.224237 0.232296 0.188172 0.210984 0.201547 0.202586 0.209501 0.208527 0.193806 0.361238 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl S P N C C C C C C -0.149699 -0.165744 -0.129228 0.438069 -0.324869 0.259516 0.031927 -0.009956 0.018525 0.019448 0.012010 0.00000 -2.20460778e+00 -4.53781842e-01 -4.37394018e-01 1.55426092e+02 -9.71620553e-01 1.25542951e+02 -9.10407171e+00 3.22390541e+00 1.33038190e+02 -32.8301 -12.3691 -6.3428 -0.0027 -0.0019 0.0010 14.3372 22.3519 64.4594 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 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1.1944 1.2847 1.4020 1.3660 1.4258 1.4609 1.4097 1.2290 1.0895 1.0900 1.0867 1.0808 1.0954 1.0659 1.0659 1.0650 1.0603 1.0620 1.0820 1.0970 1.0956 1.1018 1.0996 1.1023 1.0762 0.0009 0.0010 0.0139 0.0757 0.0579 0.0653 0.1612 0.2549 0.0496 0.2260 0.1668 0.1156 0.4958 0.6220 0.2368 0.2582 0.5084 0.2553 0.3209 1.6835 0.5354 0.7888 1.0280 1.6470 0.7585 0.7532 0.9509 1.5251 1.1828 0.7898 1.3559 1.4811 1.8146 1.7501 1.2391 1.1669 1.1595 1.1958 1.1632 1.2930 1.4518 1.4312 1.5024 1.5512 1.5170 1.3965 1.3619 1.3731 1.3717 1.3775 1.4085 5.5088 5.5454 5.5535 5.5338 5.5449 5.7326 5.9636 5.9613 6.0162 6.0184 6.0643 7.8113 0.2823 0.3500 1.2063 1.1028 0.5598 2.9338 6.4078 0.5831 0.2508 5.0219 4.4858 4.1753 40.2183 40.9626 4.0212 20.2326 11.5565 151.4269 18.9028 75.6430 0.8829 3.6148 8.0249 47.1409 13.4553 26.8788 1.4918 4.5955 3.1962 5.1524 54.3630 68.3794 0.3005 11.6710 8.2352 7.1173 4.1364 1.9921 11.5864 0.7890 1.0112 3.7273 8.0163 1.0055 0.8354 33.3530 4.2850 7.4807 9.0700 24.1319 1.2532 21.3544 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