Gaussian 09 GINC-KIMIK2076 CBGUSER 000178838 EM64L-G09RevD.01 13-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 293.6426999999998 0 1 AuxInfo=1/0/N:17,16,14,15,12,13,11,10,18,19,1,8,7,9,6,3,4,5,2/E:(3,4)(5,6)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.1,16.1,17.1/rA:31ClSO1O1OO1NNN2C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;s2;s2;;;;s2;s7;s2;s7;s10;s10;s11s12;s11s13;s5;s16;s1s9;s5s6s18;s12;s13;s14;s15;s7;s8;s8;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2486.inp" -scrdir="/scratch/" chk=000178838.chk nprocshared=4 mem=3GB #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 000178838 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 32 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 2 2 5 5 6 7 7 7 8 8 9 10 10 11 11 12 12 13 13 14 15 16 16 16 17 17 17 18 18 3 4 8 10 16 19 19 9 11 24 25 26 18 12 13 14 15 14 20 15 21 22 23 17 27 28 29 30 31 19 1.7048 1.4562 1.4563 1.7086 1.746 1.4303 1.3461 1.2149 1.3462 1.4023 1.0139 1.0274 1.0274 1.2921 1.3948 1.3948 1.3988 1.3989 1.395 1.0863 1.3948 1.0864 1.0873 1.0869 1.4902 1.096 1.096 1.0938 1.0953 1.0952 1.4897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 3 3 3 4 4 8 16 9 9 11 2 2 25 7 2 2 12 7 7 14 10 10 14 10 10 15 11 11 12 11 11 13 5 5 5 17 17 27 16 16 16 29 29 30 1 1 9 5 5 6 2 2 2 2 2 2 5 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 4 8 10 8 10 10 19 11 24 24 25 26 26 18 12 13 13 14 15 15 14 20 20 15 21 21 12 22 22 13 23 23 17 27 28 27 28 28 29 30 31 30 31 31 9 19 19 6 18 18 119.7739 108.8252 108.3911 108.7147 108.5203 100.9846 115.02 120.9841 120.4293 118.5865 117.6499 117.6531 113.8616 115.7001 120.0134 119.9872 119.9994 120.2764 120.278 119.4456 120.0059 121.2425 118.7503 120.0023 121.2212 118.7753 120.2686 120.4998 119.2315 120.2782 121.7141 118.0076 109.507 109.255 109.2579 109.932 109.9308 108.9396 111.231 110.8769 110.8787 108.5545 108.5501 106.5947 127.2719 114.5304 118.1968 130.3937 108.0784 121.5278 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 10 10 3 3 4 4 8 8 19 19 19 16 16 11 24 9 9 24 24 7 7 2 2 13 13 2 2 12 12 7 7 15 15 7 7 14 14 10 10 20 20 10 10 21 21 5 5 5 27 27 27 28 28 28 1 1 9 9 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 7 7 7 7 7 7 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 16 18 18 18 18 8 8 8 8 8 8 10 10 10 10 10 10 16 16 16 19 19 9 9 11 11 11 11 18 18 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 25 26 25 26 25 26 12 13 12 13 12 13 17 27 28 6 18 18 18 14 15 14 15 1 19 14 20 14 20 15 21 15 21 12 22 12 22 13 23 13 23 11 22 11 22 11 23 11 23 29 30 31 29 30 31 29 30 31 5 6 5 6 -5.0398 137.1532 -137.0623 5.1307 108.8969 -108.9102 24.2577 -155.7477 155.8072 -24.1983 -90.0057 89.9889 179.9966 -59.5498 59.5427 0.0077 -179.8576 -179.9952 0.0998 -179.9286 0.0885 -0.0219 179.9952 0.2214 179.8636 179.987 0.4072 -0.0076 -179.5874 -179.9859 -0.3955 0.0086 179.5991 -179.9824 -0.0811 0.0006 179.9019 179.9834 0.0832 0.0004 -179.8998 0.003 -179.8995 179.5932 -0.3093 -0.005 179.8988 -179.6054 0.2984 179.9931 -59.1072 59.0978 59.9528 -179.1475 -60.9425 -59.9637 60.936 179.141 -90.4411 89.6792 89.8719 -90.0078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 53734 LenC2= 8335 LenP2D= 25850. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.34D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00303 0.00771 0.00926 0.01087 0.01228 0.01634 0.01752 0.01782 0.01961 0.01985 0.02103 0.02129 0.02137 0.02147 0.02154 0.02158 0.02182 0.02312 0.02611 0.02867 0.05399 0.05653 0.05733 0.05888 0.06038 0.06309 0.10375 0.10652 0.11340 0.12484 0.13453 0.13580 0.15417 0.15946 0.15994 0.15998 0.16000 0.16001 0.16039 0.16044 0.16152 0.17254 0.18972 0.20300 0.21991 0.22007 0.22113 0.23208 0.24287 0.24505 0.24971 0.25073 0.25102 0.25893 0.26269 0.27449 0.28279 0.30709 0.33341 0.33762 0.34097 0.34147 0.34210 0.34242 0.34364 0.35012 0.35157 0.35222 0.35238 0.35464 0.39756 0.42159 0.42302 0.43176 0.43544 0.45252 0.45386 0.45947 0.46238 0.46504 0.47289 0.52736 0.55679 0.58987 0.77465 0.93168 0.98825 RFO step: Lambda=-4.46535728D-08. 1 2 0.00096395 0.00000057 0.00000044 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 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 3.52010 3.07963 3.07841 3.48496 3.53988 2.83449 2.62829 2.36695 2.55202 2.66628 1.94883 1.95397 1.95390 2.45480 2.65348 2.65594 2.68405 2.68433 2.65971 2.06791 2.65805 2.06831 2.07133 2.06465 2.87969 2.08811 2.08803 2.08848 2.08470 2.08464 2.81455 2.16086 1.85154 1.87665 1.85679 1.87857 1.80977 2.00629 2.10431 2.07915 2.09972 1.87976 1.88252 1.97399 2.13719 2.06240 2.06800 2.15251 2.06578 2.10825 2.10912 2.06105 2.10218 2.11963 2.06791 2.09991 2.11508 2.09121 2.10141 2.09056 2.08450 2.08186 2.11682 1.85906 1.88741 1.88783 1.96827 1.96887 1.88916 1.91285 1.93720 1.93716 1.89108 1.89092 1.89341 2.12451 1.99526 2.16341 2.17246 1.93714 2.17358 0.10957 2.24554 -2.22050 -0.08453 2.08404 -2.06318 0.36323 -2.75379 2.72728 -0.38974 -1.59302 1.57314 3.13286 -1.03031 1.01191 -0.00004 3.14145 3.13898 0.00100 -3.13790 -0.00642 0.00004 3.13152 -0.00073 3.14133 -3.12422 -0.00942 -0.00848 3.10632 3.12474 0.00886 0.00908 -3.10680 -3.14074 0.00450 0.01098 -3.12697 -3.14159 -0.00316 -0.01036 3.12807 -0.00168 3.13629 -3.11620 0.02177 0.00052 -3.13784 3.11617 -0.02219 3.14024 -1.05479 1.05231 1.07256 -3.12247 -1.01537 -1.07441 1.01375 3.12085 -3.14120 0.00028 -0.00005 3.14144 -0.00005 0.00005 0.00005 -0.00003 -0.00005 -0.00001 -0.00002 0.00005 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 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 -0.00002 0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 -0.00001 0.00001 -0.00028 0.00011 0.00010 -0.00030 0.00005 0.00000 -0.00005 -0.00004 0.00002 0.00001 0.00000 0.00000 0.00000 0.00006 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00003 0.00002 0.00001 0.00001 -0.00008 -0.00004 0.00010 0.00003 -0.00001 0.00003 -0.00002 0.00016 0.00012 0.00011 -0.00005 0.00002 -0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00004 -0.00006 0.00003 -0.00002 0.00002 0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00003 0.00009 0.00006 -0.00015 0.00005 -0.00002 -0.00003 -0.00046 -0.00016 -0.00044 -0.00015 -0.00041 -0.00011 0.00015 0.00013 0.00015 0.00014 0.00009 0.00008 0.00050 0.00055 0.00056 0.00034 0.00037 0.00002 -0.00005 0.00017 0.00021 0.00024 0.00028 0.00003 -0.00014 -0.00006 -0.00008 -0.00004 -0.00006 0.00008 0.00004 0.00007 0.00002 0.00008 0.00007 0.00004 0.00003 -0.00006 -0.00008 -0.00002 -0.00004 -0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00004 0.00015 0.00015 0.00014 0.00009 0.00010 0.00008 0.00006 0.00006 0.00005 0.00058 0.00061 0.00074 0.00077 -0.00024 0.00006 0.00006 -0.00017 -0.00013 -0.00002 -0.00002 0.00006 0.00001 -0.00001 0.00001 -0.00007 -0.00007 0.00001 0.00001 0.00003 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00007 0.00004 0.00008 -0.00005 -0.00008 0.00000 0.00000 -0.00005 -0.00002 0.00007 -0.00005 0.00021 0.00015 0.00010 -0.00010 0.00002 0.00001 -0.00004 0.00000 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00003 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00002 0.00002 0.00005 -0.00001 -0.00002 -0.00005 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00004 0.00003 -0.00009 0.00014 -0.00005 -0.00073 -0.00041 -0.00078 -0.00046 -0.00076 -0.00043 0.00001 0.00006 0.00003 0.00008 -0.00006 -0.00001 0.00094 0.00094 0.00092 -0.00058 -0.00050 0.00019 0.00012 -0.00002 -0.00010 0.00005 -0.00002 -0.00011 0.00024 0.00009 0.00007 0.00004 0.00002 -0.00013 -0.00006 -0.00008 -0.00001 -0.00009 -0.00001 -0.00002 0.00007 0.00006 0.00007 -0.00002 -0.00001 0.00001 -0.00008 0.00003 -0.00005 0.00006 0.00005 0.00000 -0.00001 0.00013 0.00014 0.00014 0.00011 0.00012 0.00011 0.00020 0.00020 0.00020 -0.00051 -0.00043 -0.00084 -0.00075 -0.00052 0.00017 0.00016 -0.00047 -0.00009 -0.00002 -0.00007 0.00002 0.00004 0.00000 0.00000 -0.00007 -0.00007 0.00007 0.00001 0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00010 0.00006 0.00009 -0.00004 -0.00016 -0.00004 0.00010 -0.00002 -0.00003 0.00010 -0.00007 0.00037 0.00026 0.00021 -0.00015 0.00005 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00002 -0.00003 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00006 -0.00001 0.00002 -0.00004 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00010 0.00001 -0.00012 -0.00004 0.00012 -0.00008 -0.00119 -0.00057 -0.00122 -0.00060 -0.00116 -0.00054 0.00016 0.00019 0.00018 0.00021 0.00003 0.00006 0.00144 0.00149 0.00148 -0.00025 -0.00013 0.00021 0.00007 0.00015 0.00012 0.00030 0.00026 -0.00008 0.00010 0.00003 -0.00001 0.00000 -0.00005 -0.00004 -0.00002 -0.00001 0.00001 -0.00001 0.00006 0.00002 0.00010 0.00000 -0.00002 -0.00004 -0.00005 0.00000 -0.00008 0.00004 -0.00004 0.00003 0.00005 0.00001 0.00003 0.00029 0.00029 0.00028 0.00021 0.00021 0.00019 0.00026 0.00026 0.00024 0.00006 0.00018 -0.00010 0.00002 3.51957 3.07980 3.07857 3.48449 3.53979 2.83447 2.62821 2.36697 2.55206 2.66627 1.94883 1.95390 1.95383 2.45487 2.65349 2.65597 2.68406 2.68433 2.65972 2.06791 2.65805 2.06831 2.07134 2.06466 2.87970 2.08810 2.08805 2.08849 2.08470 2.08466 2.81465 2.16093 1.85163 1.87661 1.85663 1.87853 1.80988 2.00627 2.10427 2.07926 2.09965 1.88013 1.88278 1.97419 2.13704 2.06245 2.06798 2.15248 2.06578 2.10825 2.10911 2.06106 2.10220 2.11960 2.06793 2.09988 2.11508 2.09121 2.10143 2.09054 2.08449 2.08188 2.11681 1.85907 1.88746 1.88782 1.96829 1.96883 1.88913 1.91285 1.93720 1.93717 1.89108 1.89092 1.89339 2.12461 1.99527 2.16330 2.17242 1.93726 2.17351 0.10838 2.24497 -2.22172 -0.08514 2.08288 -2.06372 0.36339 -2.75360 2.72745 -0.38953 -1.59299 1.57321 3.13430 -1.02882 1.01339 -0.00028 3.14132 3.13919 0.00106 -3.13775 -0.00631 0.00034 3.13178 -0.00081 3.14143 -3.12419 -0.00943 -0.00848 3.10628 3.12470 0.00883 0.00907 -3.10679 -3.14075 0.00457 0.01100 -3.12687 -3.14159 -0.00318 -0.01040 3.12801 -0.00168 3.13621 -3.11616 0.02173 0.00055 -3.13779 3.11618 -0.02216 3.14053 -1.05450 1.05258 1.07277 -3.12226 -1.01518 -1.07415 1.01401 3.12109 -3.14114 0.00046 -0.00015 3.14145 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000012 0.004155 0.000964 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.057960e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 2 2 5 5 6 7 7 7 8 8 9 10 10 11 11 12 12 13 13 14 15 16 16 16 17 17 17 18 18 3 4 8 10 16 19 19 9 11 24 25 26 18 12 13 14 15 14 20 15 21 22 23 17 27 28 29 30 31 19 1.8628 1.6297 1.629 1.8442 1.8732 1.4999 1.3908 1.2525 1.3505 1.4109 1.0313 1.034 1.034 1.299 1.4042 1.4055 1.4203 1.4205 1.4075 1.0943 1.4066 1.0945 1.0961 1.0926 1.5239 1.105 1.1049 1.1052 1.1032 1.1031 1.4894 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 3 3 3 4 4 8 16 9 9 11 2 2 25 7 2 2 12 7 7 14 10 10 14 10 10 15 11 11 12 11 11 13 5 5 5 17 17 27 16 16 16 29 29 30 1 1 9 5 5 6 2 2 2 2 2 2 5 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 4 8 10 8 10 10 19 11 24 24 25 26 26 18 12 13 13 14 15 15 14 20 20 15 21 21 12 22 22 13 23 23 17 27 28 27 28 28 29 30 31 30 31 31 9 19 19 6 18 18 123.8084 106.0854 107.5241 106.386 107.6339 103.6923 114.952 120.5679 119.1267 120.305 107.7024 107.8602 113.1011 122.4517 118.167 118.4875 123.3295 118.3602 120.7937 120.8435 118.0895 120.4461 121.4461 118.4823 120.3159 121.1849 119.8175 120.402 119.7801 119.433 119.2819 121.2849 106.5163 108.1404 108.1646 112.7737 112.8079 108.2408 109.5982 110.9931 110.9913 108.351 108.3419 108.4846 121.7255 114.32 123.9545 124.4727 110.9902 124.5371 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 10 10 3 3 4 4 8 8 19 19 19 16 16 11 24 9 9 24 24 7 7 2 2 13 13 2 2 12 12 7 7 15 15 7 7 14 14 10 10 20 20 10 10 21 21 5 5 5 27 27 27 28 28 28 1 1 9 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 7 7 7 7 7 7 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 16 18 18 18 8 8 8 8 8 8 10 10 10 10 10 10 16 16 16 19 19 9 9 11 11 11 11 18 18 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 25 26 25 26 25 26 12 13 12 13 12 13 17 27 28 6 18 18 18 14 15 14 15 1 19 14 20 14 20 15 21 15 21 12 22 12 22 13 23 13 23 11 22 11 22 11 23 11 23 29 30 31 29 30 31 29 30 31 5 6 5 6.2781 128.66 -127.2253 -4.8434 119.4067 -118.2114 20.8115 -157.7804 156.2614 -22.3305 -91.2736 90.1345 179.4996 -59.0326 57.9779 -0.0021 179.9919 179.8505 0.0572 -179.7885 -0.3681 0.0024 179.4228 -0.042 179.9849 -179.0047 -0.5395 -0.4859 177.9793 179.0347 0.5075 0.5204 -178.0067 -179.9509 0.258 0.6291 -179.1621 -179.9996 -0.181 -0.5937 179.2249 -0.0961 179.6963 -178.5452 1.2473 0.0298 -179.7851 178.5435 -1.2713 179.9226 -60.4351 60.2929 61.4532 -178.9045 -58.1766 -61.5589 58.0834 178.8113 -179.9777 0.0162 -0.0028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 293.6426999999998 AuxInfo=1/0/N:17,16,14,15,12,13,11,10,18,19,1,8,7,9,6,3,4,5,2/E:(3,4)(5,6)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.1,16.1,17.1/rA:31ClSO1O1OO1NNN2C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;s2;s2;;;;s2;s7;s2;s7;s10;s10;s11s12;s11s13;s5;s16;s1s9;s5s6s18;s12;s13;s14;s15;s7;s8;s8;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.838309 0.000000 9.344934 1.456217 0.000000 9.457521 1.456295 2.519431 0.000000 3.303419 9.439993 10.230371 9.563810 0.000000 3.388815 9.576573 10.509289 9.815743 2.325428 0.000000 2.911898 5.945955 6.553032 6.555535 4.210367 4.345482 0.000000 9.314243 1.708558 2.577872 2.576170 10.107332 9.852240 6.491629 0.000000 2.691459 6.738447 7.519183 7.124528 3.044314 3.138854 1.346215 7.255914 0.000000 7.094632 1.746009 2.602592 2.604741 7.798628 7.936895 4.199947 2.665440 5.027209 0.000000 4.304767 4.543609 5.190564 5.193058 5.309583 5.448801 1.402347 5.149789 2.392198 2.797600 0.000000 6.434891 2.725897 2.958596 3.854195 7.683120 7.840054 3.704968 3.455608 4.814747 1.394841 2.422753 0.000000 6.587288 2.725511 3.852017 2.960780 6.806482 6.921422 3.704986 3.455078 4.195873 1.394801 2.422824 2.415893 0.000000 5.053631 4.024172 4.335819 4.990861 6.538458 6.696969 2.429230 4.648876 3.663749 2.416134 1.398793 1.394988 2.789846 0.000000 5.246447 4.023724 4.988278 4.337973 5.481768 5.593691 2.429342 4.648301 2.801218 2.415916 1.398900 2.789670 1.394827 2.416077 0.000000 4.565190 10.575540 11.441214 10.570421 1.430297 2.763335 5.583691 11.223554 4.347153 8.990173 6.620465 8.989593 7.897990 7.896659 6.627442 0.000000 5.471463 11.127517 11.919822 11.024643 2.385314 4.227738 6.407074 11.955786 5.281095 9.601218 7.362022 9.622171 8.534082 8.581167 7.340377 1.490154 0.000000 1.704785 7.992861 8.712151 8.410012 2.296886 2.363843 2.233969 8.483066 1.292137 6.265691 3.536889 5.923326 5.484899 4.662328 4.091002 3.630441 4.667253 0.000000 2.689628 9.038907 9.879559 9.283091 1.346127 1.214892 3.610495 9.502981 2.389077 7.362498 4.781160 7.203395 6.394037 6.020642 5.024283 2.342309 3.622665 1.489659 0.000000 7.126050 2.891066 2.609329 4.207871 8.623455 8.788280 4.568223 3.536525 5.765963 2.167386 3.397901 1.086345 3.408551 2.141021 3.875816 9.961128 10.569911 6.802104 8.142311 0.000000 7.371204 2.890084 4.205692 2.610572 7.186974 7.279327 4.568549 3.535380 4.824615 2.167214 3.398232 3.408518 1.086450 3.876104 2.141233 8.140123 8.740572 6.109673 6.827949 4.320492 0.000000 4.789178 4.872866 4.944651 5.944982 6.764941 6.932774 2.671756 5.431708 4.014307 3.396179 2.163919 2.146970 3.877038 1.087264 3.406579 8.172746 8.854852 4.778819 6.231647 2.448474 4.963339 0.000000 5.169066 4.858749 5.932041 4.928614 4.823242 4.902148 2.692617 5.417535 2.504547 3.387071 2.176458 3.876134 2.133273 3.414073 1.086938 5.836424 6.581879 3.751954 4.400081 4.962400 2.428249 4.324640 0.000000 2.445125 6.492510 6.924129 7.243263 4.527213 4.674476 1.013896 7.018261 2.054964 4.768955 2.086915 4.000322 4.506037 2.612106 3.335533 5.941494 6.744555 2.437401 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0.75499 0.52174 0.94293 0.89967 0.78448 0.05205 0.06236 0.19264 1.17436 0.81400 0.75417 0.53549 0.91559 0.92998 0.77980 -0.07844 0.17966 0.19991 1.17428 0.81412 0.74645 0.52991 0.91430 0.91465 0.82689 0.07646 0.17282 0.23497 1.17429 0.81409 0.74993 0.53288 0.94229 0.89695 0.81338 0.09203 0.12009 0.21612 1.17429 0.81426 0.75045 0.56839 0.80609 0.87728 0.95208 0.08222 0.09967 0.09266 1.17415 0.81434 0.72667 0.66974 0.93523 0.92281 0.89244 0.21182 0.19217 0.14156 1.17423 0.81399 0.76603 0.58193 0.91947 0.82300 0.89006 0.12590 0.08001 0.22455 1.17446 0.81394 0.80947 0.13125 0.85268 0.80521 0.85201 0.10331 0.08115 0.06472 0.51354 0.21237 0.51356 0.21105 0.51753 0.24431 0.51293 0.20552 0.49582 0.21266 0.48098 0.16663 0.48083 0.16584 0.51737 0.25281 0.51698 0.24999 0.51074 0.26888 0.51183 0.25414 0.51208 0.25697 -4.3762 -2.1190 0.8728 4.9399 -125.9753 -118.7715 -130.0989 -21.5829 29.1047 6.4406 -1.0267 6.1771 -5.1503 -21.5829 29.1047 6.4406 -244.6802 -3.2547 11.1411 -58.8996 2.2686 91.7370 20.2986 14.9094 0.1488 10.3616 -11504.5992 -1396.0874 -556.5855 -867.1920 939.6112 -305.5194 10.2994 27.8240 -5.6675 -2231.0654 -2130.0068 -310.1665 30.6004 -15.2356 -30.9514 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 293.6426999999998 AuxInfo=1/0/N:17,16,14,15,12,13,11,10,18,19,1,8,7,9,6,3,4,5,2/E:(3,4)(5,6)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.1,16.1,17.1/rA:31ClSO1O1OO1NNN2C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;s2;s2;;;;s2;s7;s2;s7;s10;s10;s11s12;s11s13;s5;s16;s1s9;s5s6s18;s12;s13;s14;s15;s7;s8;s8;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.076840 0.000000 9.617559 1.629667 0.000000 9.754399 1.629025 2.874692 0.000000 4.069958 8.807176 9.907921 8.837869 0.000000 3.040415 10.422294 11.313759 10.691926 2.339938 0.000000 3.035967 6.058583 6.718142 6.735612 4.071242 4.751546 0.000000 9.702055 1.844160 2.778873 2.783820 9.391530 11.010720 6.754032 0.000000 2.775281 6.863259 7.715979 7.292904 2.722137 3.606261 1.350473 7.525192 0.000000 7.206761 1.873222 2.828988 2.830460 7.126818 8.609776 4.185547 2.923237 5.023964 0.000000 4.440620 4.647968 5.363566 5.366772 4.903104 5.994366 1.410932 5.404377 2.398447 2.774865 0.000000 6.576305 2.822032 3.084187 4.079088 7.292576 8.428738 3.721730 3.698310 4.843798 1.404162 2.446696 0.000000 6.737171 2.827677 4.086825 3.100328 5.983549 7.688375 3.737756 3.691581 4.231201 1.405465 2.441297 2.472992 0.000000 5.181275 4.132582 4.470923 5.206743 6.287021 7.182680 2.431448 4.908935 3.675207 2.411161 1.420337 1.407459 2.839919 0.000000 5.386995 4.138701 5.214489 4.484281 4.711400 6.301285 2.461830 4.905444 2.825537 2.416468 1.420485 2.848487 1.406580 2.470612 0.000000 5.261138 10.043877 11.223654 9.920104 1.499948 2.752087 5.571169 10.589703 4.222014 8.446254 6.363768 8.716821 7.220456 7.761737 6.037677 0.000000 6.483724 9.749445 11.059501 9.404582 2.423144 4.241169 6.173681 10.258077 4.888977 8.335206 6.671859 8.845142 6.998816 8.091555 6.023325 1.523868 0.000000 1.862754 8.149408 8.951429 8.585869 2.374184 2.429489 2.322480 8.783448 1.299024 6.299437 3.603660 6.017587 5.529479 4.753902 4.123291 3.755540 4.785964 0.000000 2.823704 9.201621 10.137700 9.445697 1.390829 1.252535 3.714143 9.803735 2.463132 7.407084 4.859927 7.306271 6.448738 6.119975 5.069933 2.438112 3.709319 1.489394 0.000000 7.303843 2.929765 2.617025 4.397739 8.339094 9.363826 4.615818 3.729053 5.819917 2.174021 3.449247 1.094289 3.455587 2.187557 3.942191 9.778637 9.935696 6.936966 8.279388 0.000000 7.559083 2.936462 4.410979 2.642119 6.248792 8.170921 4.640241 3.714534 4.912058 2.173986 3.443751 3.454663 1.094501 3.933823 2.184197 7.332917 6.882577 6.184688 6.918456 4.342994 0.000000 4.893002 4.993300 5.060767 6.180488 6.723312 7.274043 2.661783 5.703033 4.009860 3.409460 2.189636 2.171366 3.935980 1.096101 3.463340 8.221755 8.721549 4.876006 6.332182 2.522894 5.029820 0.000000 5.249815 5.011162 6.197733 5.095572 3.805022 5.631597 2.689696 5.706599 2.491354 3.420019 2.174772 3.940751 2.183632 3.452251 1.092565 5.045654 4.943774 3.705205 4.379397 5.034516 2.540764 4.354748 0.000000 2.554514 6.624208 7.083303 7.456457 4.689659 4.892771 1.031274 7.300785 2.059875 4.777432 2.126666 4.032422 4.564695 2.630677 3.394435 6.170594 6.941723 2.556950 4.045158 4.753634 5.536437 2.415196 3.716829 0.000000 10.271081 2.372703 2.677405 3.482820 10.259088 11.774836 7.375877 1.033996 8.255827 3.579586 6.042191 4.068631 4.554871 5.340238 5.720262 11.499246 11.226316 9.493242 10.588270 3.817136 4.680859 5.993194 6.591350 7.816034 0.000000 10.332318 2.374785 3.488914 2.686014 9.639289 11.404525 7.370739 1.033959 8.006472 3.571921 6.030323 4.554876 4.050472 5.714460 5.322866 10.740968 10.267475 9.272608 10.181065 4.691025 3.789346 6.581485 5.984656 8.006968 1.725444 0.000000 5.379617 10.659848 11.764479 10.515053 2.122000 2.695260 6.009876 11.344731 4.681334 9.041762 6.882902 9.253773 7.848217 8.252124 6.642233 1.104981 2.201537 4.065878 2.690441 10.296293 7.989644 8.649101 5.684974 6.525190 12.243339 11.526887 0.000000 5.371728 10.675472 11.865152 10.637541 2.122282 2.681193 6.010418 11.075286 4.681750 9.050875 6.887262 9.260597 7.860454 8.256786 6.652786 1.104937 2.201923 4.061663 2.683069 10.307228 8.010868 8.652809 5.700018 6.523693 11.965368 11.234818 1.790587 0.000000 7.386175 10.750752 12.090377 10.325800 3.396091 4.880179 7.263529 11.232566 5.964525 9.389453 7.776730 9.935884 8.035244 9.196259 7.104956 2.161799 1.105174 5.768828 4.567904 11.027791 7.852084 9.823889 6.019536 8.008037 12.214950 11.187622 2.549757 2.550908 0.000000 6.633788 9.256308 10.637369 8.932316 2.677423 4.662005 6.027759 9.594544 4.815926 7.900502 6.399827 8.475766 6.555019 7.800889 5.660484 2.178000 1.103173 4.882931 3.989527 9.566188 6.389976 8.485762 4.590488 6.849016 10.568441 9.559459 3.115235 2.549374 1.790558 0.000000 6.638945 9.236785 10.523404 8.784738 2.676190 4.669471 6.025618 9.902897 4.813995 7.888472 6.393480 8.466657 6.538791 7.794287 5.646460 2.177957 1.103147 4.885124 3.993513 9.552745 6.361924 8.480318 4.570202 6.848880 10.880666 9.899710 2.549413 3.115433 1.790434 1.790419 0.000000 0.5670560 0.1061473 0.0915471 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= 216 216 216 216 216 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 53734 LenC2= 8401 LenP2D= 25837. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.23D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 217 217 217 217 217 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1709.36136597639 -1709.21279054624 0.148575430153 -1709.78157955938 -0.568789013143 -1709.62147673758 0.160102821802 -1709.96491787008 -0.343441132508 -1710.02893393796 -0.064016067877 -1710.03468619344 -0.005752255480 -1710.03566730923 -0.000981115790 -1710.03575466345 -0.000087354219 -1710.03576169608 -0.000007032631 -1710.03576346040 -0.000001764317 -1710.03571781918 0.000045641223 -1710.03571804060 -0.000000221428 -1710.03571777502 0.000000265586 -1710.03571815307 -0.000000378054 -1710.03571816238 -0.000000009302 -1710.03571816309 -0.000000000715 -1710.03571816319 -0.000000000101 -1710.03571816327 -0.000000000082 -1710.03571816 19 1.706287110775e+03 -7.299037779424e+03 2.248424836376e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 402653184 MDV= 49610218 LenX= 49610218 LenY= 49556877 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.72174017e+00 -8.33659388e-01 3.43371864e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 17 16 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.013306136 -0.057649887 -0.023005573 -0.057769840 -0.055669887 0.074855320 0.091122509 -0.087954616 -0.115551958 0.001410210 0.170810843 0.008173774 0.004408231 0.001445751 -0.016768792 -0.029337289 0.007580070 0.047145544 0.033485362 0.000055314 -0.002642955 0.025533993 -0.012864618 0.044925487 -0.003608857 -0.002703473 -0.001862066 -0.039589161 -0.012546084 -0.003455320 -0.015249323 0.001148493 0.002352891 0.002699145 -0.008910687 -0.002802224 -0.003156398 0.005254966 0.004113818 0.003197646 -0.009354722 -0.004562200 0.000977666 0.016449622 0.006976795 -0.026288768 0.017870190 0.013015879 0.002110081 0.004844832 -0.018977171 -0.001763368 0.053397661 0.021084181 0.040161710 -0.021744973 -0.025692954 0.005881527 -0.001026370 -0.002909527 0.003548151 0.005462778 0.000236845 -0.001590787 -0.005656262 -0.002352108 -0.006026780 -0.001316327 0.000087435 -0.002529454 -0.010660950 -0.004375854 -0.003703212 0.000925002 -0.003863530 -0.003545402 0.000476659 -0.004131942 -0.003640849 -0.003944276 0.006139005 0.001089414 0.001195075 0.007767810 -0.004725022 0.003315684 0.002104597 0.003691725 0.005075241 -0.001518472 -0.003486724 -0.003305050 -0.004506734 0.170810843 0.031610870 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1710.12642923569 -1710.12645079770 -0.000021562007 -1710.12644813730 0.000002660397 -1710.12645111762 -0.000002980320 -1710.12645115753 -0.000000039913 -1710.12645117792 -0.000000020386 -1710.12645117948 -0.000000001557 -1710.12645117958 -0.000000000106 -1710.12645117962 -0.000000000035 -1710.12645117960 0.000000000020 -1710.12645118 10 1.703963307174e+03 -7.209745657781e+03 2.205545687443e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 402653184 MDV= 49610218 LenX= 49610218 LenY= 49556877 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 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0.000018850 -0.000014219 -0.000006683 -0.000001623 0.000019341 0.000024371 -0.000042734 -0.000012868 0.000006297 0.000001020 0.000071689 0.000018357 -0.000001797 -0.000000615 -0.000002343 0.000007728 -0.000012023 -0.000004270 -0.000000910 -0.000021450 -0.000006553 0.000000462 -0.000000268 -0.000003809 0.000005277 0.000002223 0.000008078 -0.000005231 0.000009569 -0.000015329 -0.000015987 0.000003994 0.000006983 -0.000003401 0.000038094 -0.000052309 0.000007276 0.000040599 0.000039496 -0.000042738 0.000001790 -0.000000613 0.000002947 0.000002085 0.000000864 -0.000001296 0.000001600 -0.000002470 0.000001114 -0.000002128 0.000000679 0.000000111 0.000007939 -0.000002795 -0.000000888 -0.000026945 0.000006911 0.000007565 0.000004379 -0.000022108 0.000000151 -0.000004730 -0.000004632 0.000002805 -0.000005360 0.000005462 0.000002284 -0.000003321 0.000001450 -0.000001156 0.000002432 -0.000000020 -0.000002540 -0.000000077 0.000000078 -0.000004993 293.6426999999998 AuxInfo=1/0/N:17,16,14,15,12,13,11,10,18,19,1,8,7,9,6,3,4,5,2/E:(3,4)(5,6)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.1,16.1,17.1/rA:31ClSO1O1OO1NNN2C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;s2;s2;;;;s2;s7;s2;s7;s10;s10;s11s12;s11s13;s5;s16;s1s9;s5s6s18;s12;s13;s14;s15;s7;s8;s8;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000178838 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H12ClN3O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 293.6426999999998 0 1 AuxInfo=1/0/N:17,16,14,15,12,13,11,10,18,19,1,8,7,9,6,3,4,5,2/E:(3,4)(5,6)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.1,16.1,17.1/rA:31ClSO1O1OO1NNN2C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;s2;s2;;;;s2;s7;s2;s7;s10;s10;s11s12;s11s13;s5;s16;s1s9;s5s6s18;s12;s13;s14;s15;s7;s8;s8;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25811.inp" -scrdir="/scratch/" chk=000178838-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 000178838 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 32 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000188 0.000055 0.056503 0.021061 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.737795e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1590.1101848613 230 528 230 79 79 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 293.6426999999998 AuxInfo=1/0/N:17,16,14,15,12,13,11,10,18,19,1,8,7,9,6,3,4,5,2/E:(3,4)(5,6)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.1,16.1,17.1/rA:31ClSO1O1OO1NNN2C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;s2;s2;;;;s2;s7;s2;s7;s10;s10;s11s12;s11s13;s5;s16;s1s9;s5s6s18;s12;s13;s14;s15;s7;s8;s8;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.076840 0.000000 9.617559 1.629668 0.000000 9.754399 1.629025 2.874693 0.000000 4.069958 8.807176 9.907922 8.837869 0.000000 3.040416 10.422294 11.313760 10.691926 2.339938 0.000000 3.035966 6.058583 6.718143 6.735612 4.071242 4.751545 0.000000 9.702055 1.844160 2.778873 2.783820 9.391530 11.010720 6.754033 0.000000 2.775281 6.863259 7.715980 7.292904 2.722137 3.606261 1.350473 7.525192 0.000000 7.206761 1.873222 2.828988 2.830460 7.126818 8.609777 4.185548 2.923237 5.023965 0.000000 4.440619 4.647968 5.363566 5.366772 4.903103 5.994365 1.410932 5.404377 2.398447 2.774865 0.000000 6.576304 2.822033 3.084187 4.079088 7.292576 8.428738 3.721731 3.698310 4.843798 1.404162 2.446697 0.000000 6.737171 2.827677 4.086825 3.100328 5.983550 7.688375 3.737756 3.691580 4.231202 1.405464 2.441296 2.472992 0.000000 5.181275 4.132582 4.470924 5.206743 6.287021 7.182680 2.431448 4.908935 3.675207 2.411161 1.420337 1.407459 2.839918 0.000000 5.386995 4.138701 5.214490 4.484281 4.711401 6.301285 2.461830 4.905444 2.825537 2.416468 1.420484 2.848486 1.406581 2.470611 0.000000 5.261138 10.043878 11.223655 9.920105 1.499948 2.752086 5.571169 10.589703 4.222013 8.446255 6.363768 8.716821 7.220457 7.761737 6.037677 0.000000 6.483725 9.749446 11.059502 9.404583 2.423143 4.241168 6.173681 10.258077 4.888976 8.335206 6.671859 8.845142 6.998817 8.091555 6.023325 1.523868 0.000000 1.862754 8.149408 8.951429 8.585869 2.374185 2.429489 2.322479 8.783448 1.299024 6.299437 3.603659 6.017587 5.529479 4.753901 4.123291 3.755541 4.785964 0.000000 2.823705 9.201621 10.137700 9.445697 1.390829 1.252535 3.714143 9.803735 2.463132 7.407084 4.859927 7.306271 6.448738 6.119975 5.069933 2.438112 3.709319 1.489395 0.000000 7.303843 2.929765 2.617025 4.397739 8.339094 9.363826 4.615818 3.729053 5.819917 2.174021 3.449248 1.094288 3.455586 2.187557 3.942190 9.778637 9.935696 6.936965 8.279388 0.000000 7.559083 2.936462 4.410979 2.642119 6.248792 8.170922 4.640242 3.714533 4.912058 2.173986 3.443751 3.454663 1.094502 3.933823 2.184198 7.332918 6.882578 6.184689 6.918456 4.342994 0.000000 4.893001 4.993301 5.060767 6.180489 6.723313 7.274043 2.661784 5.703034 4.009861 3.409461 2.189637 2.171366 3.935981 1.096101 3.463340 8.221755 8.721549 4.876006 6.332182 2.522895 5.029821 0.000000 5.249815 5.011162 6.197734 5.095572 3.805022 5.631597 2.689696 5.706599 2.491353 3.420019 2.174772 3.940751 2.183632 3.452251 1.092566 5.045655 4.943774 3.705205 4.379397 5.034516 2.540764 4.354748 0.000000 2.554514 6.624208 7.083304 7.456458 4.689659 4.892771 1.031274 7.300785 2.059875 4.777432 2.126666 4.032422 4.564695 2.630678 3.394435 6.170593 6.941723 2.556949 4.045157 4.753634 5.536437 2.415196 3.716829 0.000000 10.271081 2.372703 2.677405 3.482820 10.259088 11.774836 7.375878 1.033996 8.255827 3.579586 6.042192 4.068632 4.554871 5.340238 5.720262 11.499246 11.226316 9.493242 10.588271 3.817137 4.680860 5.993195 6.591351 7.816035 0.000000 10.332318 2.374785 3.488915 2.686014 9.639289 11.404525 7.370739 1.033959 8.006472 3.571920 6.030323 4.554876 4.050471 5.714460 5.322866 10.740969 10.267475 9.272608 10.181065 4.691025 3.789346 6.581485 5.984656 8.006968 1.725444 0.000000 5.379618 10.659849 11.764480 10.515054 2.122001 2.695261 6.009876 11.344732 4.681334 9.041762 6.882902 9.253774 7.848218 8.252124 6.642234 1.104981 2.201537 4.065879 2.690441 10.296293 7.989645 8.649102 5.684974 6.525190 12.243340 11.526887 0.000000 5.371729 10.675473 11.865153 10.637542 2.122282 2.681193 6.010418 11.075287 4.681750 9.050875 6.887262 9.260598 7.860455 8.256786 6.652787 1.104937 2.201922 4.061664 2.683069 10.307228 8.010869 8.652809 5.700018 6.523693 11.965369 11.234819 1.790587 0.000000 7.386175 10.750752 12.090378 10.325800 3.396091 4.880179 7.263529 11.232565 5.964524 9.389453 7.776729 9.935884 8.035244 9.196259 7.104956 2.161799 1.105174 5.768828 4.567904 11.027791 7.852084 9.823889 6.019535 8.008036 12.214950 11.187622 2.549756 2.550907 0.000000 6.633788 9.256308 10.637369 8.932316 2.677422 4.662004 6.027758 9.594544 4.815926 7.900502 6.399827 8.475766 6.555019 7.800889 5.660485 2.178000 1.103173 4.882931 3.989527 9.566187 6.389976 8.485761 4.590488 6.849016 10.568441 9.559459 3.115235 2.549374 1.790558 0.000000 6.638945 9.236785 10.523405 8.784738 2.676189 4.669471 6.025617 9.902897 4.813994 7.888472 6.393479 8.466657 6.538791 7.794286 5.646460 2.177957 1.103147 4.885124 3.993512 9.552745 6.361924 8.480318 4.570202 6.848879 10.880666 9.899710 2.549413 3.115434 1.790434 1.790419 0.000000 C10H12ClN3O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 293.6426999999998 AuxInfo=1/0/N:17,16,14,15,12,13,11,10,18,19,1,8,7,9,6,3,4,5,2/E:(3,4)(5,6)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.1,16.1,17.1/rA:31ClSO1O1OO1NNN2C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;s2;s2;;;;s2;s7;s2;s7;s10;s10;s11s12;s11s13;s5;s16;s1s9;s5s6s18;s12;s13;s14;s15;s7;s8;s8;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5670560 0.1061473 0.0915471 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 53734 LenC2= 8401 LenP2D= 25837. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.23D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 216 216 216 216 216 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1709.43582036885 -1707.01300065000 2.422819718858 -1706.20862775178 0.804372898218 -1707.96636703771 -1.757739285934 -1709.81358196245 -1.847214924741 -1709.76247099230 0.051110970157 -1710.09853233193 -0.336061339637 -1710.11215742028 -0.013625088346 -1710.12443823990 -0.012280819618 -1710.12594338632 -0.001505146425 -1710.12638140674 -0.000438020415 -1710.12642691787 -0.000045511135 -1710.12643360719 -0.000006689318 -1710.12643172507 0.000001882114 -1710.12641609838 0.000015626698 -1710.12643392023 -0.000017821858 -1710.12643458504 -0.000000664806 -1710.12643461238 -0.000000027341 -1710.12643465312 -0.000000040743 -1710.12643466835 -0.000000015228 -1710.12643466877 -0.000000000421 -1710.12643466904 -0.000000000263 -1710.12643466910 -0.000000000060 -1710.12643466906 0.000000000038 -1710.12643467 24 1.703963455098e+03 -7.209745905220e+03 2.205545830592e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206423. IVT= 180448 IEndB= 180448 NGot= 939524096 MDV= 586480754 LenX= 586480754 LenY= 586427413 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359035416. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.24D-14 1.04D-09 XBig12= 1.03D+03 2.63D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.24D-14 1.04D-09 XBig12= 3.93D+02 4.58D+00. 93 vectors produced by pass 2 Test12= 1.24D-14 1.04D-09 XBig12= 1.55D+00 2.50D-01. 93 vectors produced by pass 3 Test12= 1.24D-14 1.04D-09 XBig12= 2.32D-03 5.27D-03. 81 vectors produced by pass 4 Test12= 1.24D-14 1.04D-09 XBig12= 8.75D-07 8.85D-05. 20 vectors produced by pass 5 Test12= 1.24D-14 1.04D-09 XBig12= 8.38D-11 8.24D-07. 3 vectors produced by pass 6 Test12= 1.24D-14 1.04D-09 XBig12= 9.11D-15 1.72D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 476 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 347.149 7.242 195.895 2.853 0.244 98.531 626.530 17.775 427.029 -8.818 -5.184 182.397 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1880.800S 2017-09-13T02:55:16.000+02:00 -100.72932 -88.31644 -18.81951 -18.77665 -18.77394 -18.77381 -14.10867 -14.09387 -14.03744 -10.05346 -10.02029 -9.99419 -9.96899 -9.96799 -9.95091 -9.94903 -9.94825 -9.94009 -9.90426 -9.20778 -7.90717 -7.03311 -7.02012 -7.01984 -5.92682 -5.92574 -5.92423 -1.02495 -0.99993 -0.98763 -0.94667 -0.89167 -0.85426 -0.82503 -0.81227 -0.77628 -0.72906 -0.72030 -0.71201 -0.66136 -0.63350 -0.60993 -0.58079 -0.56788 -0.55180 -0.52461 -0.50774 -0.49154 -0.48394 -0.45552 -0.45183 -0.44690 -0.44203 -0.43298 -0.42994 -0.41575 -0.41153 -0.39801 -0.39347 -0.38748 -0.36864 -0.36324 -0.35998 -0.34735 -0.33294 -0.31667 -0.31647 -0.30009 -0.28826 -0.28579 -0.28036 -0.26887 -0.26636 -0.25983 -0.25080 -0.24887 -0.24500 -0.24196 -0.22079 -0.12045 -0.09094 -0.07753 -0.07305 -0.05571 -0.02319 -0.00893 0.00185 0.00285 0.03602 0.04858 0.05076 0.07301 0.07823 0.08170 0.09689 0.10330 0.11763 0.12408 0.13228 0.13840 0.14909 0.15421 0.16463 0.17670 0.18008 0.18045 0.19095 0.19270 0.21429 0.22249 0.23762 0.24649 0.25537 0.26237 0.27454 0.28132 0.28399 0.28960 0.29804 0.29853 0.30959 0.31102 0.32188 0.32728 0.33635 0.35164 0.35691 0.36724 0.36944 0.37682 0.38321 0.39013 0.39273 0.40556 0.41646 0.42463 0.43258 0.44025 0.45252 0.46206 0.46380 0.47168 0.48429 0.49828 0.52073 0.52936 0.53395 0.53916 0.55206 0.57998 0.58699 0.59168 0.59955 0.61960 0.62435 0.64301 0.66408 0.67642 0.68652 0.68701 0.70450 0.71326 0.72594 0.73701 0.77469 0.78003 0.80108 0.80509 0.82656 0.83205 0.84727 0.86164 0.86817 0.88384 0.89566 0.90486 0.92553 0.92788 0.93409 0.94639 0.96520 0.97530 0.98427 1.01764 1.04453 1.05567 1.06800 1.07151 1.08918 1.10965 1.13061 1.15988 1.23246 1.24035 1.25462 1.32177 1.36986 1.39933 1.42428 1.48916 1.53284 1.64366 1.72344 5.03016 5.04631 5.09032 5.85354 5.88604 5.89970 7.34412 8.76667 22.23869 22.28505 22.47745 22.50161 22.53809 22.56192 22.59287 22.60879 22.67583 22.73979 31.37369 31.41149 31.50282 41.42408 41.43258 41.49282 41.52848 191.58423 217.66224 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl S O O O O N N N C C C C C C C C C C H H H H H H H H H H H H -0.037973 0.948670 -0.541207 -0.538677 -0.254683 -0.221036 -0.411490 -0.716761 0.142992 -0.070955 0.495947 -0.197712 -0.198845 -0.399499 -0.338466 -0.219135 -0.669678 -0.394558 0.394466 0.284912 0.283151 0.241617 0.293819 0.304310 0.335783 0.335215 0.234766 0.234536 0.215182 0.232146 0.233164 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl S O O O O N N N C C C C C C C C C C -0.037973 0.948670 -0.541207 -0.538677 -0.254683 -0.221036 -0.107180 -0.045763 0.142992 -0.070955 0.495947 0.087199 0.084306 -0.157882 -0.044647 0.250167 0.010813 -0.394558 0.394466 0.00000 -4.33367532e-01 2.09253980e-01 1.12460530e+00 3.47148571e+02 7.24157161e+00 1.95894681e+02 2.85258864e+00 2.43754959e-01 9.85308785e+01 -5.1441 -2.0170 -0.0015 0.0019 0.0020 3.3003 16.9944 24.1772 33.7302 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.4843 24.0282 33.7188 38.6568 46.6956 66.0715 93.7775 97.7101 103.7041 120.2316 137.8827 155.8405 182.7364 226.9237 236.0558 239.0140 261.7810 269.0992 296.5926 298.8454 337.2586 359.1537 374.8148 400.3759 414.5552 438.4684 472.7223 481.9438 485.0817 537.7110 591.7755 619.8435 680.7287 682.0534 698.6049 723.9733 735.1694 795.0929 798.1992 804.1234 809.5036 831.4753 845.7563 859.7483 908.3228 965.6492 973.5451 988.2500 991.4067 1025.6851 1054.7796 1070.7503 1107.0509 1112.8379 1130.5085 1133.5781 1176.7875 1205.0926 1248.3859 1287.7746 1306.0837 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