Gaussian 09 GINC-KIMIK2034 CBGUSER 000097717 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 273.71749999999986 0 1 AuxInfo=1/0/N:11,6,13,14,15,16,10,12,17,7,8,9,1,5,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:27ClSS1O1NCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s2;s4s5s7;s2s3s5;s7;s6;s10;s12;s12;s13;s14;s1s15s16;s6;s6;s10;s11;s11;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15195.inp" -scrdir="/scratch/" chk=000097717.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000097717 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 35 32 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 5 5 5 6 6 6 7 7 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 7 9 9 8 6 8 9 11 18 19 8 10 12 20 21 22 23 13 14 15 24 16 25 17 26 17 27 1.7208 1.7152 1.762 1.6711 1.2239 1.4605 1.3957 1.39 1.5193 1.0937 1.0962 1.4817 1.334 1.4748 1.0879 1.0953 1.0942 1.0944 1.3848 1.3849 1.3949 1.0869 1.395 1.0867 1.3949 1.087 1.3948 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 6 6 8 5 5 5 11 11 18 2 2 8 4 4 5 2 2 3 7 7 12 6 6 6 21 21 22 10 10 13 12 12 15 12 12 16 13 13 17 14 14 17 1 1 15 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 8 9 9 11 18 19 18 19 19 8 10 10 5 7 7 3 5 5 12 20 20 21 22 23 22 23 23 13 14 14 15 24 24 16 25 25 17 26 26 17 27 27 15 16 16 93.1777 121.3971 121.3998 117.2031 111.1833 111.0673 108.2881 110.415 108.6684 107.0763 111.1542 125.4878 123.358 127.52 123.1745 109.3054 122.3623 109.1594 128.4782 125.8823 120.2521 113.8656 110.9793 111.6667 110.2693 107.5826 108.0856 108.1223 119.2781 119.2693 121.4526 119.2721 121.3952 119.3327 119.2711 121.4072 119.3218 120.0066 119.1919 120.8015 120.0032 119.191 120.8057 120.0051 120.0004 119.9944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 7 7 8 8 8 9 9 9 6 6 9 9 6 6 8 8 5 5 5 18 18 18 19 19 19 2 2 10 10 2 2 8 8 7 7 20 20 10 10 14 14 10 10 13 13 12 12 24 24 12 12 25 25 13 13 26 26 14 14 27 27 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 7 7 9 9 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 8 10 3 5 11 18 19 11 18 19 4 7 4 7 2 3 2 3 21 22 23 21 22 23 21 22 23 4 5 4 5 12 20 12 20 13 14 13 14 15 24 15 24 16 25 16 25 17 26 17 26 17 27 17 27 1 16 1 16 1 15 1 15 -0.0064 -179.9378 179.8955 -0.0635 90.0068 -146.6141 -29.3091 -89.9914 33.3876 150.6926 -0.2321 179.8709 179.7663 -0.1308 -179.8758 0.1685 0.1259 -179.8299 -59.0298 61.0003 -178.7678 177.2188 -62.751 57.4809 60.0588 -179.911 -59.6791 -179.8281 0.0743 0.105 -179.9925 -0.082 -179.9581 179.9946 0.1185 -91.0818 88.9531 88.8012 -91.164 -179.9634 -0.0007 0.001 179.9637 179.9618 0.027 -0.0025 -179.9374 0.0012 -179.9995 -179.9624 0.0369 0.002 -179.9952 179.9383 -0.059 -179.991 -0.0016 0.0097 179.9991 179.9894 0.0 -0.0134 179.9972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 162 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 27 27 27 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= 9045 NPrTT= 44340 LenC2= 7553 LenP2D= 23711. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 7.70D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00390 0.00484 0.00579 0.01202 0.01288 0.01650 0.01874 0.01912 0.02039 0.02113 0.02146 0.02160 0.02163 0.02169 0.02227 0.02229 0.02422 0.02856 0.03801 0.04544 0.04727 0.05504 0.05616 0.05830 0.09647 0.12848 0.13959 0.15781 0.15942 0.15989 0.16006 0.16014 0.16046 0.16221 0.16488 0.21883 0.21948 0.22344 0.23433 0.23483 0.24513 0.24848 0.24933 0.25013 0.25200 0.25295 0.26275 0.29107 0.30440 0.31595 0.33055 0.34166 0.34207 0.34268 0.34353 0.34579 0.34697 0.35129 0.35160 0.35167 0.35201 0.35861 0.38938 0.40269 0.40986 0.42493 0.43071 0.44163 0.45521 0.46360 0.46947 0.48330 0.50445 0.61645 0.91602 RFO step: Lambda=-1.91084382D-07. 1 2 3 0.00215746 0.00000208 0.00000000 0.00000120 0.00000026 0.00000026 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 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 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 3.43412 3.44377 3.49375 3.17770 2.38224 2.80899 2.70319 2.62295 2.91110 2.08430 2.08471 2.81000 2.59422 2.75669 2.08075 2.08495 2.08504 2.08725 2.70103 2.70001 2.65818 2.07147 2.66014 2.06676 2.66458 2.06617 2.66549 2.06656 1.59396 2.08247 2.13518 2.06504 1.95103 1.87050 1.85387 1.93603 1.93339 1.91625 1.92244 2.25623 2.10451 2.14106 2.20570 1.93642 2.14144 1.90687 2.23486 2.29469 1.96752 2.02097 1.93562 1.93584 1.91014 1.90553 1.88719 1.88826 2.04951 2.17666 2.05701 2.12396 2.08058 2.07865 2.11296 2.10993 2.06029 2.06924 2.11043 2.10352 2.07936 2.10472 2.09910 2.08036 2.07898 2.12384 -0.00444 3.13396 -3.13840 -0.00080 1.58769 -2.57069 -0.52303 -1.51971 0.60508 2.65274 0.02684 -3.11877 3.13562 -0.00998 3.11415 -0.03170 0.00642 -3.13943 -1.05550 1.06499 -3.13611 3.14108 -1.02161 1.06047 1.00837 3.12886 -1.07225 -3.13724 0.00854 0.00722 -3.13018 0.00423 -3.13729 -3.14085 0.00082 -3.12728 0.01569 0.01423 -3.12598 -3.14063 0.00123 -0.00032 3.14153 3.13958 -0.00055 -0.00062 -3.14075 0.00106 -3.14058 -3.14079 0.00075 0.00079 -3.14057 3.14096 -0.00040 3.14053 -0.00089 -0.00101 3.14075 -3.14145 -0.00002 -0.00008 3.14134 -0.00001 -0.00003 0.00002 -0.00001 -0.00002 -0.00003 0.00002 -0.00004 -0.00003 0.00001 0.00000 0.00002 0.00004 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00004 0.00006 0.00000 -0.00001 -0.00002 -0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00004 -0.00004 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00010 -0.00007 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00013 -0.00007 -0.00006 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00004 0.00009 -0.00005 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00003 -0.00001 0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00009 -0.00013 -0.00007 0.00000 -0.00003 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 -0.00002 -0.00003 0.00003 0.00004 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00004 -0.00001 -0.00001 0.00000 -0.00001 0.00006 -0.00001 0.00001 0.00000 -0.00003 0.00013 -0.00002 0.00002 -0.00006 -0.00003 -0.00004 0.00004 0.00000 0.00002 -0.00004 0.00002 -0.00004 -0.00004 0.00008 0.00021 -0.00007 -0.00015 0.00003 -0.00001 0.00003 -0.00003 -0.00001 -0.00002 -0.00013 0.00016 -0.00002 0.00002 -0.00003 0.00000 0.00000 0.00007 -0.00007 0.00001 -0.00002 0.00001 0.00003 -0.00001 -0.00002 0.00003 0.00001 -0.00004 -0.00014 0.00003 0.00008 0.00001 -0.00029 -0.00020 -0.00018 -0.00008 0.00001 0.00003 0.00017 -0.00004 -0.00003 -0.00024 -0.00008 -0.00015 0.00013 0.00006 0.00017 0.00015 0.00014 0.00002 -0.00001 -0.00001 0.00008 0.00006 0.00006 0.00001 0.00023 -0.00014 0.00008 -0.00014 -0.00016 0.00004 0.00003 -0.00080 -0.00107 -0.00079 -0.00106 -0.00023 -0.00014 0.00002 0.00011 0.00022 0.00011 -0.00005 -0.00016 0.00006 -0.00003 -0.00003 -0.00012 -0.00001 0.00000 0.00010 0.00011 -0.00008 -0.00012 0.00001 -0.00003 0.00006 0.00010 0.00005 0.00009 0.00026 0.00012 0.00043 -0.00005 0.00003 -0.00006 0.00013 -0.00004 -0.00008 0.00005 0.00006 0.00007 0.00002 -0.00017 0.00006 0.00008 0.00003 0.00002 0.00011 0.00008 -0.00004 0.00001 -0.00004 0.00002 -0.00001 0.00003 -0.00006 0.00003 -0.00002 0.00008 -0.00015 0.00009 0.00005 -0.00023 -0.00010 0.00003 0.00015 0.00008 0.00003 0.00030 -0.00032 -0.00010 0.00011 0.00000 0.00013 -0.00008 -0.00005 0.00026 -0.00022 -0.00004 -0.00010 0.00008 -0.00020 0.00008 0.00004 0.00010 -0.00005 0.00012 -0.00007 0.00004 0.00003 -0.00007 0.00005 0.00004 -0.00009 -0.00007 0.00010 -0.00003 -0.00007 -0.00001 0.00008 -0.00011 -0.00002 0.00013 0.00101 0.00034 -0.00010 -0.00049 0.00287 0.00279 0.00273 0.00220 0.00212 0.00205 -0.00076 0.00034 -0.00012 0.00099 0.00047 0.00006 -0.00020 -0.00061 -0.00012 -0.00003 0.00002 0.00011 0.00020 0.00025 -0.00011 -0.00002 0.00002 -0.00013 -0.00129 0.00047 -0.00069 0.00034 0.00074 -0.00039 0.00001 -0.00255 -0.00148 -0.00296 -0.00189 0.00078 0.00074 -0.00021 -0.00025 -0.00112 -0.00075 -0.00005 0.00032 0.00022 0.00022 0.00025 0.00026 0.00031 0.00013 -0.00006 -0.00023 -0.00029 0.00005 -0.00029 0.00004 0.00003 -0.00031 0.00020 -0.00014 0.00017 -0.00001 0.00036 -0.00005 0.00000 -0.00007 0.00011 -0.00007 -0.00009 0.00004 0.00004 0.00004 0.00005 -0.00013 0.00004 0.00006 0.00001 0.00001 0.00009 0.00008 -0.00005 0.00000 -0.00003 -0.00002 -0.00002 0.00002 -0.00006 0.00002 0.00003 0.00006 -0.00014 0.00009 0.00002 -0.00010 -0.00012 0.00005 0.00008 0.00005 -0.00001 0.00034 -0.00033 -0.00008 0.00006 0.00002 0.00009 -0.00012 0.00003 0.00048 -0.00029 -0.00019 -0.00007 0.00008 -0.00017 0.00005 0.00003 0.00009 -0.00018 0.00028 -0.00010 0.00006 0.00001 -0.00007 0.00005 0.00010 -0.00015 -0.00006 0.00008 -0.00002 -0.00004 -0.00001 0.00006 -0.00008 -0.00001 0.00009 0.00087 0.00037 -0.00002 -0.00048 0.00258 0.00259 0.00254 0.00212 0.00213 0.00208 -0.00059 0.00030 -0.00015 0.00074 0.00039 -0.00009 -0.00007 -0.00055 0.00005 0.00012 0.00016 0.00013 0.00020 0.00024 -0.00003 0.00004 0.00008 -0.00012 -0.00106 0.00033 -0.00061 0.00020 0.00058 -0.00035 0.00004 -0.00335 -0.00255 -0.00374 -0.00295 0.00055 0.00060 -0.00019 -0.00014 -0.00090 -0.00064 -0.00010 0.00016 0.00028 0.00019 0.00022 0.00014 0.00030 0.00013 0.00004 -0.00013 -0.00037 -0.00007 -0.00029 0.00001 0.00008 -0.00022 0.00025 -0.00005 3.43428 3.44376 3.49411 3.17765 2.38225 2.80892 2.70330 2.62287 2.91101 2.08434 2.08476 2.81004 2.59427 2.75656 2.08079 2.08501 2.08505 2.08726 2.70113 2.70009 2.65813 2.07147 2.66011 2.06674 2.66456 2.06619 2.66543 2.06658 1.59400 2.08254 2.13504 2.06513 1.95105 1.87040 1.85375 1.93608 1.93347 1.91630 1.92242 2.25657 2.10419 2.14098 2.20577 1.93644 2.14153 1.90675 2.23489 2.29517 1.96723 2.02079 1.93554 1.93592 1.90996 1.90559 1.88722 1.88835 2.04933 2.17694 2.05691 2.12402 2.08058 2.07858 2.11301 2.11004 2.06014 2.06917 2.11051 2.10350 2.07931 2.10471 2.09916 2.08028 2.07897 2.12393 -0.00357 3.13433 -3.13843 -0.00127 1.59028 -2.56810 -0.52049 -1.51760 0.60721 2.65482 0.02624 -3.11846 3.13547 -0.00924 3.11454 -0.03180 0.00635 -3.13999 -1.05545 1.06511 -3.13595 3.14121 -1.02141 1.06071 1.00834 3.12890 -1.07216 -3.13736 0.00749 0.00755 -3.13078 0.00443 -3.13671 -3.14119 0.00086 -3.13063 0.01314 0.01049 -3.12892 -3.14008 0.00183 -0.00052 3.14140 3.13868 -0.00118 -0.00072 -3.14059 0.00134 -3.14039 -3.14057 0.00088 0.00109 -3.14044 3.14101 -0.00052 3.14016 -0.00096 -0.00130 3.14077 -3.14136 -0.00024 0.00017 3.14129 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000025 0.006930 0.002157 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.059258e-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 1 2 2 3 4 5 5 5 6 6 6 7 7 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 7 9 9 8 6 8 9 11 18 19 8 10 12 20 21 22 23 13 14 15 24 16 25 17 26 17 27 1.8173 1.8224 1.8488 1.6816 1.2606 1.4865 1.4305 1.388 1.5405 1.103 1.1032 1.487 1.3728 1.4588 1.1011 1.1033 1.1034 1.1045 1.4293 1.4288 1.4066 1.0962 1.4077 1.0937 1.41 1.0934 1.4105 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 7 6 6 8 5 5 5 11 11 18 2 2 8 4 4 5 2 2 3 7 7 12 6 6 6 21 21 22 10 10 13 12 12 15 12 12 16 13 13 17 14 14 17 1 1 15 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 8 9 9 11 18 19 18 19 19 8 10 10 5 7 7 3 5 5 12 20 20 21 22 23 22 23 23 13 14 14 15 24 24 16 25 25 17 26 26 17 27 27 15 16 16 91.3273 119.317 122.3368 118.3182 111.7856 107.1718 106.2189 110.9266 110.7752 109.7928 110.1475 129.2725 120.5797 122.6735 126.3775 110.9486 122.6956 109.2558 128.0481 131.4763 112.7305 115.7933 110.9026 110.9157 109.4427 109.1791 108.128 108.1894 117.4283 124.7136 117.858 121.694 119.2083 119.0977 121.0638 120.8902 118.046 118.5585 120.9189 120.5226 119.1385 120.5917 120.2698 119.1959 119.1169 121.6872 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 7 7 8 8 8 9 9 9 6 6 9 9 6 6 8 8 5 5 5 18 18 18 19 19 19 2 2 10 10 2 2 8 8 7 7 20 20 10 10 14 14 10 10 13 13 12 12 24 24 12 12 25 25 13 13 26 26 14 14 27 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 7 7 9 9 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 8 10 3 5 11 18 19 11 18 19 4 7 4 7 2 3 2 3 21 22 23 21 22 23 21 22 23 4 5 4 5 12 20 12 20 13 14 13 14 15 24 15 24 16 25 16 25 17 26 17 26 17 27 17 27 1 16 1 16 1 15 1 -0.2543 179.5627 -179.8172 -0.0457 90.9681 -147.2899 -29.9677 -87.0732 34.6688 151.991 1.5376 -178.6921 179.6577 -0.572 178.4278 -1.8164 0.3678 -179.8764 -60.4759 61.0197 -179.6861 179.9707 -58.5337 60.7605 57.7751 179.2706 -61.4352 -179.7506 0.4896 0.4139 -179.3459 0.2423 -179.7534 -179.9572 0.0471 -179.1801 0.8991 0.8155 -179.1053 -179.945 0.0703 -0.0185 179.9967 179.8849 -0.0313 -0.0356 -179.9518 0.0609 -179.9421 -179.9543 0.0427 0.0455 -179.9414 179.964 -0.0229 179.9391 -0.0511 -0.0579 179.9519 -179.9916 -0.0013 -0.0047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 273.71749999999986 AuxInfo=1/0/N:11,6,13,14,15,16,10,12,17,7,8,9,1,5,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:27ClSS1O1NCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s2;s4s5s7;s2s3s5;s7;s6;s10;s12;s12;s13;s14;s1s15s16;s6;s6;s10;s11;s11;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.764931 0.000000 9.556936 3.008185 0.000000 8.851309 3.815863 5.090657 0.000000 9.047051 2.577625 2.759546 2.350865 0.000000 10.502232 3.990229 3.191261 2.915011 1.460457 0.000000 6.833389 1.715184 4.163028 2.382898 2.347491 3.741573 0.000000 8.290012 2.640388 3.988870 1.223932 1.395655 2.490894 1.481722 0.000000 8.526216 1.761971 1.671086 3.546787 1.389976 2.486012 2.526153 2.377719 0.000000 5.965096 2.716270 5.456209 2.886386 3.616133 4.933753 1.334031 2.479707 3.845892 0.000000 11.142147 4.746496 3.774610 3.565604 2.458577 1.519251 4.506593 3.303778 3.299479 5.630145 0.000000 4.490320 3.200504 6.193810 4.361081 4.842992 6.242422 2.502173 3.872513 4.741424 1.474776 6.923163 0.000000 3.999954 3.821461 6.743212 5.181279 5.589409 6.979207 3.359224 4.692718 5.393364 2.467819 7.863336 1.384789 0.000000 3.999895 3.788256 6.707247 5.180752 5.570862 6.963792 3.344713 4.682986 5.364122 2.467805 7.400709 1.384902 2.415984 0.000000 2.703220 4.817608 7.713486 6.545689 6.852200 8.272755 4.627767 6.023533 6.500681 3.746863 9.114803 2.398385 1.394871 2.789677 0.000000 2.703072 4.791413 7.682161 6.545366 6.837181 8.259855 4.617346 6.016054 6.476541 3.746951 8.718952 2.398547 2.789756 1.394960 2.415880 0.000000 1.720756 5.233276 8.140716 7.130573 7.396380 8.842940 5.141475 6.585555 6.977709 4.244340 9.496046 2.769564 2.416093 2.416040 1.394899 1.394797 0.000000 11.005328 4.335944 2.820302 3.879255 2.116009 1.093711 4.421848 3.339348 2.659357 5.677754 2.159521 6.898182 7.506212 7.665467 8.761104 8.898019 9.390097 0.000000 10.825086 4.613382 4.183230 2.582559 2.083144 1.096249 4.012561 2.597847 3.322463 5.039593 2.139181 6.439381 7.113114 7.275050 8.466905 8.603489 9.132441 1.761282 0.000000 6.481704 3.706790 6.244522 2.626739 4.050968 5.185658 2.103686 2.713272 4.584254 1.087898 5.826999 2.157950 3.019570 3.035907 4.277036 4.288671 4.788650 6.030850 5.084073 0.000000 10.853483 4.860352 4.510305 3.128744 2.723294 2.167770 4.315215 3.112897 3.719310 5.263698 1.095261 6.584567 7.634870 6.973395 8.887467 8.326232 9.192698 3.073735 2.486399 5.319883 0.000000 11.022444 4.589227 3.279695 4.264761 2.748268 2.175490 4.692882 3.753174 3.135299 5.872105 1.094154 7.026267 8.002129 7.362808 9.165739 8.613349 9.438741 2.538101 3.065350 6.227453 1.766574 0.000000 12.221632 5.784684 4.499057 4.333999 3.404397 2.158204 5.529630 4.242474 4.250747 6.633608 1.094401 7.964242 8.874521 8.472048 10.150109 9.800278 10.567413 2.484177 2.472921 6.754678 1.772434 1.771950 0.000000 4.850816 3.954028 6.672776 4.995388 5.435253 6.743860 3.416114 4.563825 5.329352 2.696173 7.791538 2.160324 1.086858 3.405395 2.147619 3.876559 3.396470 7.198714 6.771076 3.128727 7.641791 8.029891 8.743528 0.000000 4.850521 3.896981 6.608218 4.994594 5.401518 6.715710 3.390884 4.546220 5.276831 2.696259 6.936315 2.160439 3.405333 1.086726 3.876348 2.147473 3.396216 7.492552 7.071713 3.156802 6.415492 6.852471 7.999820 4.311033 0.000000 2.866561 5.549189 8.320663 7.289996 7.564376 8.957458 5.433183 6.778906 7.183484 4.612405 9.906747 3.379862 2.146234 3.876613 1.087014 3.406312 2.163378 9.369166 9.110686 5.094669 9.739772 9.983804 10.918116 2.457478 4.963312 0.000000 2.866427 5.508504 8.268717 7.289385 7.540000 8.936101 5.417259 6.766955 7.144392 4.612456 9.248612 3.380014 3.876683 2.146297 3.406348 1.087005 2.163323 9.596726 9.336283 5.112014 8.809725 9.063052 10.331578 4.963515 2.457302 4.313747 0.000000 0.8890439 0.1422299 0.1300043 -10.03883 -10.02117 -9.97219 -9.96119 -9.95186 -9.94130 -9.93585 -9.92752 -9.92749 -9.92705 -9.92702 -9.89672 -9.19737 -7.74193 -7.67170 -7.02271 -7.00927 -7.00862 -5.76389 -5.75871 -5.75208 -5.69482 -5.68911 -5.68176 -1.01284 -0.94013 -0.84441 -0.82298 -0.79547 -0.75165 -0.72479 -0.70858 -0.70433 -0.66704 -0.62162 -0.60203 -0.58266 -0.57636 -0.53971 -0.52141 -0.48636 -0.46595 -0.45018 -0.44404 -0.44275 -0.42553 -0.41569 -0.40289 -0.40239 -0.39157 -0.37573 -0.37323 -0.36198 -0.35502 -0.34848 -0.34225 -0.34017 -0.33353 -0.31915 -0.30714 -0.30700 -0.28077 -0.25407 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.71622 -88.13643 -88.06941 -18.77766 -14.08736 -10.03883 -10.02117 -9.97219 -9.96119 -9.95186 -9.94130 -9.93585 -9.92752 -9.92749 -9.92705 -9.92702 -9.89672 -9.19737 -7.74193 -7.67170 -7.02271 -7.00927 -7.00862 -5.76389 -5.75871 -5.75208 -5.69482 -5.68911 -5.68176 -1.01284 -0.94013 -0.84441 -0.82298 -0.79547 -0.75165 -0.72479 -0.70858 -0.70433 -0.66704 -0.62162 -0.60203 -0.58266 -0.57636 -0.53971 -0.52141 -0.48636 -0.46595 -0.45018 -0.44404 -0.44275 -0.42553 -0.41569 -0.40289 -0.40239 -0.39157 -0.37573 -0.37323 -0.36198 -0.35502 -0.34848 -0.34225 -0.34017 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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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74381 1.22405 0.97433 1.00994 1.08817 0.92294 1.78533 1.80001 1.80365 0.22816 0.22764 0.22682 0.70825 0.88762 0.93979 0.56911 0.90748 0.94854 0.74107 1.22729 0.97863 1.00540 1.09201 0.87777 1.79385 1.79535 1.80811 0.21042 0.21030 0.20860 0.65635 0.67468 0.83281 0.34231 0.34733 0.82700 0.74105 1.22734 0.97783 1.00844 1.07743 0.85551 1.80470 1.79466 1.79652 0.21025 0.21220 0.21234 0.77604 0.64352 0.65644 0.72109 0.43297 0.70838 1.13247 0.85919 0.97562 0.84177 1.31027 1.06536 1.02127 0.42273 0.20118 0.35691 1.15920 0.83096 0.83188 0.67812 0.99622 0.97718 1.12337 0.13270 -0.05997 0.40899 1.17425 0.81427 0.73691 0.61505 0.74638 0.98572 0.93319 0.05660 0.17615 0.11273 1.17427 0.81383 0.75377 0.56188 0.95027 0.87651 0.84688 0.08891 -0.15582 0.30832 1.17442 0.81398 0.79356 0.09977 0.90087 0.87502 0.76608 0.11540 0.01591 0.15057 1.17448 0.81413 0.78009 0.63542 0.89343 0.89989 0.77370 0.20030 0.09856 0.29512 1.17433 0.81392 0.74946 0.57016 0.92328 0.96381 0.73624 0.04524 0.14778 0.19049 1.17419 0.81438 0.72766 0.66693 0.92294 0.94225 0.86861 0.19891 0.22972 0.12254 1.17428 0.81389 0.75486 0.39369 0.89880 0.80754 0.93737 -0.07661 0.15962 -0.18090 1.17435 0.81400 0.75334 0.53103 0.90505 0.78677 0.94511 0.07182 0.21035 0.17261 1.17435 0.81400 0.75340 0.53063 0.90826 0.78677 0.94180 0.08903 0.21260 0.15371 1.17435 0.81405 0.75392 0.50183 0.91156 0.79006 0.93084 0.05148 0.20006 0.06084 1.17435 0.81405 0.75390 0.50174 0.90724 0.78965 0.93560 0.02684 0.19822 0.08769 1.17436 0.81399 0.75296 0.61472 0.80505 0.83136 0.96792 -0.02972 0.21305 0.03402 0.51134 0.23357 0.51280 0.23828 0.50993 0.20156 0.51294 0.24782 0.51200 0.24447 0.51234 0.25785 0.51710 0.22520 0.51716 0.22508 0.51546 0.22571 0.51546 0.22574 0.3269 1.6608 0.1086 1.6962 -118.6812 -135.4619 -112.2603 1.8147 1.0089 0.2819 3.4532 -13.3274 9.8742 1.8147 1.0089 0.2819 117.8631 111.2629 -3.0152 -30.5259 57.7263 -5.4160 -17.3589 37.5149 1.3295 0.1186 -8565.8196 -1386.2656 -424.2098 198.0230 24.1865 114.6697 -8.7506 6.1539 -10.8864 -1795.0238 -1426.9025 -298.9486 -2.2216 11.1874 42.9810 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 0 273.71749999999986 AuxInfo=1/0/N:11,6,13,14,15,16,10,12,17,7,8,9,1,5,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:27ClSS1O1NCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s2;s4s5s7;s2s3s5;s7;s6;s10;s12;s12;s13;s14;s1s15s16;s6;s6;s10;s11;s11;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.408138 0.000000 10.453204 3.099110 0.000000 9.010028 3.952617 5.117360 0.000000 9.496330 2.652777 2.762473 2.362718 0.000000 10.930650 4.099517 3.220475 2.848724 1.486454 0.000000 7.132566 1.822363 4.279557 2.454367 2.403823 3.800376 0.000000 8.532233 2.720090 4.037678 1.260630 1.430467 2.517548 1.486989 0.000000 9.210201 1.848811 1.681569 3.589160 1.388005 2.518591 2.625870 2.420021 0.000000 6.105414 2.893589 5.632503 2.937824 3.689431 4.984228 1.372803 2.484500 3.993738 0.000000 11.564440 4.851728 3.790203 3.536648 2.506460 1.540487 4.577942 3.357384 3.330725 5.693804 0.000000 4.649004 3.506974 6.542208 4.387938 4.985459 6.357461 2.581729 3.900466 5.017793 1.458778 7.041961 0.000000 4.096056 4.924101 7.923855 5.105060 6.157192 7.434019 3.799468 4.918731 6.354520 2.468184 8.080386 1.429325 0.000000 4.100976 3.328233 6.411826 5.415209 5.453929 6.919234 3.185047 4.661454 5.110502 2.557996 7.603066 1.428783 2.448052 0.000000 2.791142 5.895016 8.975730 6.506359 7.434405 8.762187 5.038444 6.259520 7.486924 3.778336 9.399235 2.476743 1.406649 2.836774 0.000000 2.790434 4.633718 7.663606 6.752135 6.857904 8.325940 4.586871 6.056090 6.455888 3.833955 8.988389 2.469538 2.823630 1.407688 2.463169 0.000000 1.817256 5.754042 8.841551 7.198837 7.714340 9.134514 5.334153 6.719150 7.509072 4.288398 9.783168 2.831753 2.421411 2.429976 1.410034 1.410519 0.000000 11.509991 4.404082 2.800731 3.810964 2.096226 1.102964 4.461618 3.345246 2.641704 5.722889 2.191660 7.029873 8.180148 7.449428 9.468691 8.840072 9.740752 0.000000 11.066157 4.686708 4.210503 2.440025 2.083890 1.103183 4.006899 2.571695 3.335778 5.001900 2.189909 6.434352 7.362263 7.179264 8.734570 8.578846 9.253753 1.804878 0.000000 6.612860 3.821050 6.274247 2.505751 3.965082 5.039918 2.065216 2.568413 4.594447 1.101087 5.702595 2.176755 2.611104 3.501665 4.017268 4.646067 4.830574 5.886554 4.841816 0.000000 11.152595 4.959614 4.532519 3.121424 2.782911 2.191614 4.374956 3.172488 3.755938 5.306130 1.103306 6.650725 7.568718 7.337228 8.894296 8.695521 9.376155 3.109222 2.529829 5.187671 0.000000 11.583014 4.686344 3.265383 4.272627 2.787360 2.191816 4.786430 3.819194 3.151406 5.981379 1.103354 7.218798 8.356501 7.592404 9.606082 8.943779 9.847103 2.536962 3.108196 6.165065 1.798476 0.000000 12.627693 5.899274 4.520349 4.283498 3.451945 2.173894 5.601160 4.293648 4.287746 6.687710 1.104525 8.069257 9.062342 8.675079 10.404873 10.066290 10.837215 2.529332 2.531558 6.607433 1.787622 1.788354 0.000000 4.954407 5.445330 8.289184 4.775798 6.221644 7.358941 4.024270 4.865964 6.649411 2.657792 7.976499 2.184882 1.096173 3.443140 2.163317 3.919799 3.414038 8.179634 7.142741 2.323163 7.383346 8.380753 8.889621 0.000000 4.941082 2.524264 5.514911 5.380896 4.949431 6.435419 2.959229 4.425189 4.369710 2.833021 7.123348 2.200468 3.451909 1.093683 3.930113 2.150691 3.410782 6.855902 6.835447 3.909748 6.985781 6.997042 8.204146 4.365439 0.000000 2.923714 6.943527 10.006772 7.194328 8.336777 9.609245 5.968249 7.092162 8.482985 4.648448 10.225030 3.469223 2.180513 3.930107 1.093372 3.451442 2.179368 10.355871 9.500990 4.690774 9.658495 10.490294 11.199956 2.501598 5.023345 0.000000 2.917784 4.980142 7.851628 7.587050 7.416949 8.901999 5.289785 6.776710 6.828786 4.730974 9.554313 3.462116 3.917146 2.178155 3.449811 1.093575 2.177278 9.327330 9.250975 5.625896 9.336985 9.403428 10.643442 5.013301 2.478570 4.348522 0.000000 0.9241679 0.1299214 0.1154689 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= 196 196 196 196 196 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 9045 NPrTT= 44340 LenC2= 7448 LenP2D= 23309. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 7.18D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 195 195 195 195 195 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1848.03808722796 -1847.38860261319 0.649484614778 -1848.06760586250 -0.679003249315 -1848.31677091286 -0.249165050358 -1848.35874518218 -0.041974269318 -1848.39480531627 -0.036060134094 -1848.39704036951 -0.002235053242 -1848.39787331849 -0.000832948973 -1848.39798881534 -0.000115496850 -1848.39800100615 -0.000012190810 -1848.39800361770 -0.000002611553 -1848.39795322101 0.000050396693 -1848.39795293298 0.000000288024 -1848.39795324088 -0.000000307900 -1848.39795363792 -0.000000397039 -1848.39795369637 -0.000000058446 -1848.39795369737 -0.000000000998 -1848.39795369776 -0.000000000397 -1848.39795369775 0.000000000015 -1848.39795369775 -0.000000000004 -1848.39795370 20 1.843432325840e+03 -7.252327577916e+03 2.116168399055e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754155. IVT= 158560 IEndB= 158560 NGot= 939524096 MDV= 674739022 LenX= 674739022 LenY= 674692785 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.28596636e-01 6.53419727e-01 4.27230626e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 17 16 16 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.042602541 -0.015712021 0.002125442 -0.030704158 -0.054681296 0.003045221 0.008260410 -0.006337600 -0.000413000 0.021326409 0.047086042 -0.002455101 0.015532904 -0.010185219 -0.006920307 0.010298698 0.009762496 -0.001486703 0.010385358 0.024080136 -0.000721922 -0.023627183 -0.021839969 0.002044198 0.013888594 -0.002332086 0.000032913 -0.019207979 0.019693701 -0.000019355 0.001875227 -0.000015295 0.009162660 0.030345019 0.005411910 -0.001277786 -0.009444601 -0.002796033 -0.014760039 -0.008017430 -0.002812658 0.015433794 -0.006267921 -0.001735890 -0.013704646 -0.004940769 -0.001454960 0.014359817 0.027344563 0.009997487 -0.001431098 -0.003083290 -0.008006987 -0.002667511 -0.003592232 0.005319210 -0.003742942 0.009330198 0.007497215 -0.000669412 -0.001801514 0.005387010 0.002210582 0.000084445 -0.006311555 0.002076322 0.006155176 0.001287306 -0.000440292 0.003318204 0.000999498 -0.003771330 0.003739544 0.001112330 0.003475951 -0.004462358 -0.001744295 -0.003312643 -0.004132775 -0.001668476 0.003827187 0.054681296 0.013866157 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1848.43217035809 -1848.43220593064 -0.000035572549 -1848.43220311380 0.000002816840 -1848.43220633904 -0.000003225234 -1848.43220640184 -0.000000062803 -1848.43220642189 -0.000000020053 -1848.43220642397 -0.000000002080 -1848.43220642403 -0.000000000061 -1848.43220642409 -0.000000000057 -1848.43220642407 0.000000000018 -1848.43220642 10 1.842142115085e+03 -7.174230190904e+03 2.077852963723e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754155. IVT= 158560 IEndB= 158560 NGot= 939524096 MDV= 674739022 LenX= 674739022 LenY= 674692785 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74384 1.22401 0.97470 1.01022 1.09023 0.92795 1.78252 1.80261 1.80229 0.22879 0.22739 0.22761 0.66691 0.92072 0.91465 0.56972 0.95807 0.96201 0.74111 1.22722 0.97952 1.00527 1.09523 0.88594 1.79190 1.79842 1.80370 0.21117 0.21049 0.20981 0.62288 0.70407 0.76956 0.39552 0.57303 0.73097 0.74106 1.22733 0.97795 1.00844 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1.17437 0.81406 0.75199 0.54177 0.93444 0.86566 0.82013 0.07240 0.09446 0.15189 1.17438 0.81405 0.75312 0.53433 0.91092 0.87879 0.82748 -0.01419 0.15615 0.19133 1.17452 0.81396 0.75345 0.64958 0.76327 0.90269 0.85974 -0.04181 0.08061 0.15753 0.50842 0.24628 0.50872 0.24138 0.50597 0.22838 0.50914 0.25241 0.50808 0.25265 0.50816 0.26514 0.51396 0.24261 0.51482 0.23969 0.51082 0.22703 0.51050 0.22797 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 Cl S S O N C C C C C C C C C C C C H H H H H H H H H H -0.034241 0.244173 0.126712 -0.224155 -0.087513 -0.330092 -0.281123 0.307349 -0.516769 -0.242383 -0.654649 0.498346 -0.381537 -0.340913 -0.221184 -0.226358 -0.113548 0.245300 0.249908 0.265652 0.238453 0.239269 0.226704 0.243429 0.245492 0.262150 0.261530 0.00000 -1.95847824e-01 5.78251764e-01 -2.86224375e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4978 1.4698 -0.7275 1.7139 -118.9309 -125.6000 -124.0919 2.2612 -0.2067 1.1885 3.9433 -2.7257 -1.2176 2.2612 -0.2067 1.1885 105.5264 114.5060 -103.9414 -42.0616 68.9732 -53.7512 -14.6105 37.8747 -39.8654 37.8949 -9575.9379 -1234.0341 -669.9784 362.6610 -296.7429 327.7264 329.6849 -298.0245 326.7276 -1828.5921 -1731.9725 -316.1191 105.8454 -102.3716 108.3269 0 -1848.4322064 4.788E-9 3.246E-5 2.9317829,-2.0264945,-0.9052884,1.6811507,-0.1536591,0.8835945 C01 [X(C12H10Cl1N1O1S2)] -0.1958478 0.5782518 -0.2862244 @ 0.000007866 0.000003562 -0.000000810 0.000020867 0.000013323 -0.000060603 -0.000004733 0.000003628 -0.000011874 -0.000000189 0.000009251 0.000042626 -0.000002070 0.000033429 0.000028041 -0.000011029 -0.000012008 0.000052957 -0.000006418 0.000008979 0.000122706 -0.000013166 -0.000047677 -0.000133731 0.000063943 0.000022281 0.000009991 -0.000042068 -0.000006432 0.000020431 0.000010097 -0.000036306 0.000000955 0.000101640 0.000005908 -0.000048305 -0.000027365 0.000043087 0.000029796 -0.000058702 -0.000056718 -0.000020347 -0.000002490 -0.000005254 -0.000014458 0.000016189 0.000017392 0.000019753 -0.000000330 -0.000011491 -0.000008717 0.000009842 -0.000006693 -0.000025218 -0.000006993 0.000013700 0.000009137 0.000008955 -0.000013410 -0.000038050 -0.000008520 0.000006689 0.000002654 -0.000002260 0.000005940 -0.000005590 -0.000006043 -0.000004859 -0.000005823 -0.000005261 0.000002475 0.000012895 -0.000032335 0.000021972 0.000017481 -0.000006749 -0.000005166 0.000011415 -0.000002677 -0.000005601 -0.000007313 273.71749999999986 AuxInfo=1/0/N:11,6,13,14,15,16,10,12,17,7,8,9,1,5,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:27ClSS1O1NCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s2;s4s5s7;s2s3s5;s7;s6;s10;s12;s12;s13;s14;s1s15s16;s6;s6;s10;s11;s11;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000097717 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C12H10ClNOS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 273.71749999999986 0 1 AuxInfo=1/0/N:11,6,13,14,15,16,10,12,17,7,8,9,1,5,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:27ClSS1O1NCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s2;s4s5s7;s2s3s5;s7;s6;s10;s12;s12;s13;s14;s1s15s16;s6;s6;s10;s11;s11;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16146.inp" -scrdir="/scratch/" chk=000097717-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000097717 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 35 32 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000166 0.000045 0.086026 0.032077 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.984583e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1405.8028779506 214 484 214 73 73 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 27 27 27 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 0 273.71749999999986 AuxInfo=1/0/N:11,6,13,14,15,16,10,12,17,7,8,9,1,5,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:27ClSS1O1NCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s2;s4s5s7;s2s3s5;s7;s6;s10;s12;s12;s13;s14;s1s15s16;s6;s6;s10;s11;s11;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.408138 0.000000 10.453203 3.099110 0.000000 9.010029 3.952617 5.117360 0.000000 9.496330 2.652778 2.762473 2.362718 0.000000 10.930649 4.099517 3.220475 2.848724 1.486454 0.000000 7.132565 1.822364 4.279557 2.454368 2.403824 3.800376 0.000000 8.532233 2.720090 4.037679 1.260630 1.430467 2.517548 1.486990 0.000000 9.210201 1.848811 1.681569 3.589160 1.388004 2.518591 2.625870 2.420021 0.000000 6.105413 2.893588 5.632503 2.937824 3.689431 4.984227 1.372803 2.484499 3.993737 0.000000 11.564439 4.851728 3.790204 3.536648 2.506460 1.540488 4.577943 3.357384 3.330725 5.693804 0.000000 4.649003 3.506975 6.542208 4.387939 4.985459 6.357461 2.581729 3.900465 5.017793 1.458778 7.041962 0.000000 4.096055 4.924101 7.923856 5.105061 6.157193 7.434019 3.799468 4.918731 6.354520 2.468184 8.080386 1.429325 0.000000 4.100976 3.328233 6.411826 5.415210 5.453929 6.919234 3.185047 4.661454 5.110501 2.557996 7.603066 1.428784 2.448052 0.000000 2.791142 5.895017 8.975730 6.506359 7.434406 8.762187 5.038443 6.259520 7.486924 3.778337 9.399235 2.476743 1.406649 2.836775 0.000000 2.790434 4.633718 7.663606 6.752135 6.857904 8.325940 4.586871 6.056090 6.455888 3.833955 8.988389 2.469538 2.823630 1.407688 2.463170 0.000000 1.817256 5.754042 8.841551 7.198837 7.714340 9.134513 5.334153 6.719150 7.509072 4.288398 9.783168 2.831753 2.421411 2.429976 1.410034 1.410519 0.000000 11.509990 4.404082 2.800731 3.810964 2.096226 1.102964 4.461618 3.345246 2.641704 5.722888 2.191660 7.029873 8.180148 7.449428 9.468691 8.840072 9.740752 0.000000 11.066157 4.686709 4.210503 2.440025 2.083890 1.103183 4.006900 2.571695 3.335778 5.001900 2.189909 6.434353 7.362264 7.179265 8.734570 8.578847 9.253754 1.804878 0.000000 6.612860 3.821049 6.274246 2.505751 3.965082 5.039917 2.065215 2.568412 4.594446 1.101087 5.702595 2.176754 2.611104 3.501665 4.017268 4.646067 4.830574 5.886553 4.841817 0.000000 11.152595 4.959614 4.532519 3.121424 2.782910 2.191614 4.374956 3.172488 3.755937 5.306130 1.103305 6.650726 7.568719 7.337229 8.894297 8.695521 9.376156 3.109221 2.529829 5.187671 0.000000 11.583014 4.686344 3.265384 4.272627 2.787360 2.191816 4.786430 3.819194 3.151406 5.981379 1.103353 7.218798 8.356502 7.592405 9.606082 8.943779 9.847103 2.536962 3.108196 6.165065 1.798476 0.000000 12.627693 5.899274 4.520350 4.283499 3.451945 2.173895 5.601161 4.293648 4.287746 6.687710 1.104525 8.069257 9.062343 8.675079 10.404873 10.066290 10.837215 2.529332 2.531558 6.607433 1.787621 1.788354 0.000000 4.954406 5.445330 8.289184 4.775799 6.221644 7.358941 4.024270 4.865964 6.649411 2.657793 7.976499 2.184881 1.096172 3.443139 2.163316 3.919799 3.414037 8.179634 7.142741 2.323163 7.383347 8.380753 8.889621 0.000000 4.941082 2.524263 5.514910 5.380897 4.949432 6.435419 2.959230 4.425189 4.369709 2.833021 7.123348 2.200469 3.451910 1.093684 3.930114 2.150691 3.410782 6.855902 6.835447 3.909748 6.985782 6.997042 8.204146 4.365439 0.000000 2.923714 6.943527 10.006772 7.194329 8.336778 9.609245 5.968248 7.092162 8.482985 4.648449 10.225030 3.469223 2.180513 3.930107 1.093371 3.451442 2.179367 10.355871 9.500990 4.690774 9.658495 10.490294 11.199956 2.501597 5.023345 0.000000 2.917784 4.980141 7.851627 7.587051 7.416950 8.901999 5.289785 6.776710 6.828786 4.730974 9.554313 3.462116 3.917147 2.178155 3.449812 1.093576 2.177279 9.327330 9.250976 5.625896 9.336986 9.403428 10.643442 5.013301 2.478570 4.348522 0.000000 C12H10ClNOS2 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 0 273.71749999999986 AuxInfo=1/0/N:11,6,13,14,15,16,10,12,17,7,8,9,1,5,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:27ClSS1O1NCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s2;s4s5s7;s2s3s5;s7;s6;s10;s12;s12;s13;s14;s1s15s16;s6;s6;s10;s11;s11;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9241677 0.1299214 0.1154689 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= 9045 NPrTT= 44340 LenC2= 7448 LenP2D= 23309. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 7.18D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 195 195 195 195 195 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1848.08964984547 -1847.36012933270 0.729520512770 -1848.00860095369 -0.648471620995 -1848.35160973575 -0.343008782060 -1848.37739933087 -0.025789595115 -1848.42841411705 -0.051014786182 -1848.43072223800 -0.002308120953 -1848.43196086013 -0.001238622127 -1848.43206673453 -0.000105874394 -1848.43209091797 -0.000024183448 -1848.43218593389 -0.000095015915 -1848.43218512082 0.000000813065 -1848.43218615145 -0.000001030628 -1848.43218639221 -0.000000240759 -1848.43218642581 -0.000000033599 -1848.43218643191 -0.000000006096 -1848.43218643244 -0.000000000535 -1848.43218643251 -0.000000000071 -1848.43218643246 0.000000000054 -1848.43218643 19 1.842142248564e+03 -7.174230505524e+03 2.077853192578e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754503. IVT= 158908 IEndB= 158908 NGot= 939524096 MDV= 674738674 LenX= 674738674 LenY= 674692437 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= 23005 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269603889. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.23D-14 1.19D-09 XBig12= 1.88D+03 3.92D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.23D-14 1.19D-09 XBig12= 3.04D+02 3.71D+00. 81 vectors produced by pass 2 Test12= 1.23D-14 1.19D-09 XBig12= 2.34D+00 1.63D-01. 81 vectors produced by pass 3 Test12= 1.23D-14 1.19D-09 XBig12= 3.00D-03 5.63D-03. 70 vectors produced by pass 4 Test12= 1.23D-14 1.19D-09 XBig12= 9.14D-07 6.83D-05. 18 vectors produced by pass 5 Test12= 1.23D-14 1.19D-09 XBig12= 1.08D-10 1.33D-06. 2 vectors produced by pass 6 Test12= 1.23D-14 1.19D-09 XBig12= 1.61D-14 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 414 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 417.586 -26.259 195.668 -4.070 -4.305 77.653 855.970 -116.147 503.901 -16.668 -18.262 116.223 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1534.100S 2017-06-21T21:58:50.000+02:00 -100.72077 -88.14026 -88.07203 -18.77651 -14.08705 -10.03984 -10.02582 -9.99057 -9.97183 -9.95386 -9.95305 -9.95060 -9.94232 -9.94225 -9.94189 -9.94167 -9.90025 -9.19976 -7.74164 -7.67385 -7.02552 -7.01194 -7.01130 -5.76405 -5.75966 -5.75180 -5.69706 -5.69113 -5.68414 -0.99132 -0.92047 -0.83256 -0.79997 -0.78119 -0.74344 -0.71899 -0.71356 -0.69817 -0.66897 -0.61716 -0.59976 -0.58788 -0.57604 -0.53913 -0.50390 -0.48411 -0.46225 -0.44796 -0.44138 -0.43148 -0.42147 -0.41180 -0.40444 -0.40052 -0.38805 -0.37828 -0.36723 -0.35919 -0.35664 -0.34466 -0.33862 -0.33660 -0.33246 -0.32808 -0.31951 -0.29391 -0.28493 -0.26205 -0.25621 -0.24951 -0.23883 -0.21357 -0.20848 -0.13325 -0.07996 -0.07063 -0.04260 -0.04141 -0.02759 0.00601 0.01584 0.06180 0.07735 0.08543 0.08979 0.09647 0.09782 0.10950 0.13053 0.13317 0.14236 0.14337 0.14972 0.15470 0.16116 0.18357 0.18933 0.19128 0.20913 0.21971 0.22569 0.22777 0.24184 0.24424 0.24699 0.25562 0.27537 0.27926 0.29010 0.29897 0.30032 0.30334 0.31411 0.31928 0.33069 0.33314 0.33982 0.34350 0.35161 0.35304 0.36282 0.36887 0.37766 0.38688 0.38784 0.40118 0.40266 0.41388 0.43091 0.43833 0.45240 0.45743 0.47552 0.48117 0.48616 0.49921 0.51437 0.52725 0.54519 0.56182 0.57154 0.57716 0.58854 0.60106 0.60741 0.62351 0.65118 0.65731 0.67354 0.67689 0.68787 0.73083 0.74460 0.75779 0.76397 0.77350 0.79909 0.81652 0.84089 0.86938 0.87658 0.89041 0.92400 0.93583 0.94907 0.97060 0.98745 1.01073 1.02837 1.03761 1.05563 1.07566 1.08051 1.08816 1.10537 1.11756 1.16187 1.17846 1.25902 1.27459 1.31377 1.38371 1.42183 1.45849 1.66566 5.07448 5.10905 5.11489 5.14860 5.17600 5.28748 5.85743 5.88997 5.89228 7.38200 7.52149 8.79316 22.25079 22.38775 22.41647 22.48959 22.50743 22.53780 22.55416 22.61139 22.62817 22.67485 22.74202 22.75724 31.45890 41.52462 191.62312 191.79796 217.69514 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 Cl S S O N C C C C C C C C C C C C H H H H H H H H H H -0.034205 0.244138 0.126656 -0.224182 -0.087592 -0.330052 -0.281231 0.307481 -0.516598 -0.242349 -0.654672 0.498403 -0.381536 -0.340977 -0.221136 -0.226370 -0.113611 0.245289 0.249895 0.265623 0.238450 0.239268 0.226712 0.243424 0.245507 0.262132 0.261533 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 Cl S S O N C C C C C C C C C C C C -0.034205 0.244138 0.126656 -0.224182 -0.087592 0.165132 -0.281231 0.307481 -0.516598 0.023274 0.049758 0.498403 -0.138112 -0.095470 0.040996 0.035163 -0.113611 0.00000 -2.51544534e-01 6.21843854e-01 6.81422893e-02 4.17586480e+02 -2.62586474e+01 1.95668192e+02 -4.06982942e+00 -4.30468342e+00 7.76532903e+01 -11.5708 -3.4628 -0.0015 -0.0013 -0.0012 4.7288 28.1086 34.6007 49.0678 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 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 28.0585 34.4869 48.9383 65.8326 75.7991 87.1093 155.8934 176.7757 177.5189 198.7263 213.4403 259.8926 308.8721 317.7291 334.1627 377.3484 397.3896 403.5906 409.2678 447.8111 487.3068 523.7611 524.5798 559.1262 609.4918 627.4613 662.8749 701.7499 709.8508 727.1377 785.6155 806.2790 817.5909 828.9887 878.4021 933.9380 954.9980 965.2534 970.9313 987.3707 995.8713 1074.3602 1083.4784 1101.5555 1120.5584 1132.8852 1196.9042 1219.7621 1254.5476 1294.6626 1301.0842 1321.4661 1343.6891 1375.4427 1382.9822 1388.3118 1407.4081 1451.2532 1470.9816 1479.3086 1481.3495 1565.7973 1589.7787 1605.8109 1624.6453 2996.0628 3030.0075 3088.5865 3091.1172 3096.0319 3112.4043 3137.4841 3155.8291 3174.7089 3178.0978 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