Gaussian 09 GINC-KIMIK2072 CBGUSER 000185018 EM64L-G09RevD.01 9-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 216.17619999999988 0 1 AuxInfo=1/0/N:10,11,12,15,9,13,14,8,7,5,6,4,2,3,1/E:(1,2,3)/CRV:5.3,6.3,7.3,10.2,11.2,13.1,14.1,15.3/rA:29S3O1O1NN2N2NCC3CCCC3C3CHHHHHHHHHHHHHH/rB:;s1;;;s5;s4;;s5s8;s8;s8;s8;s2s4s9;s1s4s6;s1;s10;s10;s10;s11;s11;s11;s12;s12;s12;s7;s7;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21293.inp" -scrdir="/scratch/" chk=000185018.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000185018 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 32 16 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 4 4 4 5 5 6 7 7 8 8 8 8 9 10 10 10 11 11 11 12 12 12 15 15 15 3 14 15 13 7 13 14 6 9 14 25 26 9 10 11 12 13 16 17 18 19 20 21 22 23 24 27 28 29 1.4797 1.8285 1.7955 1.2133 1.4191 1.4582 1.3857 1.331 1.3252 1.3354 1.035 1.0432 1.5396 1.5376 1.5375 1.5355 1.484 1.0946 1.0955 1.0991 1.0992 1.0947 1.0954 1.0974 1.0971 1.0941 1.0968 1.0968 1.1013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 7 7 13 6 5 4 4 25 9 9 9 10 10 11 5 5 8 8 8 8 16 16 17 8 8 8 19 19 20 8 8 8 22 22 23 2 2 4 1 1 4 1 1 1 27 27 28 1 1 1 4 4 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 14 15 15 13 14 14 9 14 25 26 26 10 11 12 11 12 12 8 13 13 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 4 9 9 4 6 6 27 28 29 28 29 29 104.7367 108.7235 96.2663 120.877 118.5869 119.8718 121.9526 120.9291 109.0917 110.0488 107.5054 107.9769 107.9065 110.7172 110.6653 109.7708 109.7736 120.2662 122.4861 117.2467 111.7921 110.9679 111.6991 107.357 107.8902 106.893 111.696 111.7785 110.9897 107.8726 106.9168 107.3459 111.6962 111.7221 111.2404 106.4382 107.7344 107.7634 117.2837 130.3248 112.3913 122.796 114.6571 122.3272 110.8611 110.5922 113.4418 107.9883 107.376 106.3197 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3 3 15 15 3 3 3 14 14 14 13 13 14 14 7 7 14 14 7 7 13 13 9 6 6 5 5 10 10 11 11 12 12 9 9 9 11 11 11 12 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 5 5 8 8 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 14 14 14 14 15 15 15 15 15 15 7 7 7 7 13 13 13 13 14 14 14 14 6 9 9 14 14 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 4 6 4 6 27 28 29 27 28 29 25 26 25 26 2 9 2 9 1 6 1 6 14 8 13 1 4 5 13 5 13 5 13 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 2 4 2 4 28.2619 -146.463 -83.0102 102.2649 -170.9664 69.283 -50.0637 -63.0623 177.1871 57.8404 7.8715 125.5913 178.5187 -63.7615 -10.9707 169.1719 178.5014 -1.356 15.369 -170.3057 -173.8873 0.438 -2.3293 -179.1197 1.2521 176.222 1.4695 -120.1949 59.4523 120.1518 -60.201 -0.0012 179.6459 58.7039 178.5243 -62.3045 176.5991 -63.5804 55.5907 -62.0826 57.7379 176.909 62.1971 -58.777 -178.5891 -55.7413 -176.7154 63.4725 -177.0578 61.9681 -57.844 59.4618 -59.6389 179.8841 178.5782 59.4775 -60.9995 -59.5694 -178.6701 60.8529 -179.2632 0.5706 1.0981 -179.0681 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 174 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 29 29 29 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= 7503 NPrTT= 37484 LenC2= 6829 LenP2D= 22446. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.27D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00270 0.00277 0.00296 0.00425 0.00585 0.00650 0.01088 0.01116 0.01401 0.01776 0.01930 0.02166 0.02469 0.04281 0.04785 0.05363 0.05391 0.05421 0.05434 0.05658 0.05686 0.05770 0.05915 0.06303 0.07699 0.07923 0.09887 0.12073 0.13412 0.14423 0.15085 0.15850 0.15950 0.15961 0.16000 0.16000 0.16000 0.16001 0.16005 0.16008 0.16028 0.16068 0.16387 0.17078 0.17875 0.23331 0.24370 0.24691 0.24974 0.25054 0.25538 0.26022 0.27827 0.28518 0.28720 0.28833 0.29967 0.33474 0.33593 0.33921 0.33985 0.34008 0.34036 0.34085 0.34092 0.34197 0.34241 0.34287 0.34326 0.34779 0.36251 0.36935 0.39419 0.42123 0.42566 0.50346 0.54885 0.56692 0.59576 0.64430 0.96486 RFO step: Lambda=-2.15236889D-06. 1 2 3 0.00205775 0.00000218 0.00000000 0.00000191 0.00000133 0.00000133 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 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 D63 D64 3.19400 3.64633 3.64013 2.39899 2.64281 2.74528 2.59435 2.65915 2.56242 2.51108 1.94517 1.99341 2.90153 2.94914 2.94885 2.92569 2.77991 2.08920 2.08890 2.08324 2.08340 2.08907 2.08905 2.08487 2.08484 2.08955 2.07853 2.07792 2.07801 1.82216 1.81871 1.66300 2.03845 2.15306 2.08978 2.09068 2.06585 1.90448 1.95050 2.13546 1.90312 1.90160 1.93272 1.91400 1.90593 1.90642 2.04857 2.15776 2.07686 1.93476 1.90196 1.94669 1.88429 1.90267 1.89194 1.94653 1.93527 1.90238 1.90218 1.89148 1.88446 1.94714 1.94720 1.89951 1.87166 1.89870 1.89852 2.04455 2.26702 1.97144 2.06862 2.02196 2.18968 1.87930 1.83942 1.87476 1.95251 1.96464 1.94574 0.42204 -2.64192 -1.43065 1.78858 -3.00243 1.19415 -0.88236 -1.14673 3.04985 0.97334 0.19594 2.61199 -3.01206 -0.59601 -0.08087 3.04240 3.12460 -0.03532 0.17327 -3.05412 -3.03659 0.01921 -0.04740 -3.11289 0.02931 3.08164 0.02381 -2.09739 1.04361 2.09727 -1.04491 0.00012 3.14113 1.06702 3.13841 -1.05668 -3.13533 -1.06395 1.02414 -1.04692 1.02446 3.11256 1.05593 -1.06738 -3.13955 -1.02583 3.13404 1.06187 -3.11394 1.04592 -1.02624 1.04626 -1.04678 3.14142 -3.14110 1.04905 -1.04593 -1.04801 -3.14104 1.04716 3.13212 0.01178 -0.00885 -3.12919 0.00028 -0.00020 -0.00016 0.00022 0.00013 0.00020 -0.00004 -0.00041 0.00014 0.00035 0.00007 -0.00044 -0.00012 -0.00001 -0.00001 0.00012 -0.00019 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00003 -0.00012 -0.00002 0.00025 0.00008 -0.00013 0.00005 0.00012 0.00001 -0.00007 -0.00008 0.00006 -0.00002 -0.00007 0.00007 0.00000 -0.00001 0.00003 0.00024 -0.00001 -0.00023 0.00001 -0.00001 -0.00004 0.00000 0.00001 0.00004 -0.00003 0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00010 -0.00006 -0.00004 -0.00005 0.00019 -0.00014 0.00007 0.00000 0.00006 -0.00007 -0.00005 0.00000 -0.00002 -0.00001 -0.00006 -0.00004 0.00001 0.00005 0.00002 -0.00005 0.00000 -0.00003 0.00003 -0.00004 0.00002 -0.00005 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00003 -0.00001 -0.00002 -0.00001 0.00003 0.00004 0.00000 0.00001 0.00005 0.00005 0.00007 -0.00004 -0.00004 -0.00003 -0.00002 -0.00002 0.00000 -0.00005 -0.00004 -0.00004 0.00001 0.00003 0.00002 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00003 -0.00004 -0.00004 -0.00003 -0.00002 0.00000 0.00006 0.00001 -0.00003 -0.00003 0.00000 0.00001 -0.00004 -0.00001 0.00000 -0.00002 -0.00003 0.00000 -0.00003 -0.00002 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 -0.00001 -0.00003 -0.00001 -0.00002 -0.00002 -0.00003 0.00004 0.00004 0.00011 -0.00009 -0.00005 -0.00001 0.00007 0.00002 0.00003 -0.00009 0.00004 -0.00007 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00003 0.00003 0.00002 0.00004 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 0.00003 0.00005 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 0.00006 -0.00001 -0.00002 -0.00002 -0.00003 -0.00004 0.00006 0.00007 -0.00003 -0.00003 0.00009 0.00007 0.00003 -0.00004 -0.00006 -0.00007 0.00004 -0.00003 -0.00001 -0.00008 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00041 0.00032 0.00009 0.00000 -0.00071 -0.00012 -0.00040 0.00020 0.00015 0.00023 -0.00017 -0.00010 0.00024 0.00017 -0.00014 -0.00006 -0.00013 0.00093 0.00121 0.00091 0.00120 0.00094 0.00123 -0.00007 -0.00006 -0.00006 -0.00012 -0.00010 -0.00010 -0.00008 -0.00007 -0.00006 0.00002 0.00004 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00000 -0.00004 -0.00006 -0.00003 -0.00004 -0.00002 0.00001 0.00000 0.00002 0.00004 0.00004 0.00060 -0.00008 0.00029 -0.00039 0.00053 -0.00133 -0.00105 0.00019 0.00021 0.00070 0.00021 -0.00101 0.00024 0.00080 0.00019 -0.00100 -0.00037 0.00000 0.00003 0.00036 -0.00060 -0.00003 0.00001 -0.00001 0.00002 -0.00003 -0.00003 -0.00004 -0.00003 -0.00005 0.00008 0.00006 -0.00011 -0.00022 0.00017 0.00133 -0.00016 -0.00024 0.00030 0.00051 0.00016 -0.00055 -0.00068 0.00049 -0.00036 -0.00050 0.00058 -0.00028 0.00024 0.00031 0.00076 -0.00017 -0.00059 0.00002 0.00000 -0.00028 -0.00005 -0.00009 0.00042 -0.00017 0.00000 0.00009 -0.00014 0.00029 -0.00005 0.00000 -0.00003 -0.00006 -0.00002 0.00007 0.00005 0.00008 0.00000 -0.00009 0.00040 0.00027 -0.00070 0.00047 0.00001 0.00056 -0.00077 -0.00023 0.00006 -0.00198 -0.00164 -0.00251 -0.00218 -0.00080 -0.00015 -0.00049 -0.00061 0.00004 -0.00030 -0.00011 -0.00062 -0.00170 -0.00221 -0.00016 -0.00057 0.00139 0.00098 0.00197 0.00165 0.00032 0.00000 0.00037 0.00041 0.00071 -0.00105 -0.00075 -0.00006 -0.00035 0.00079 0.00050 0.00037 0.00008 0.00159 0.00154 0.00189 0.00060 0.00054 0.00089 0.00096 0.00090 0.00125 -0.00112 -0.00081 -0.00081 -0.00021 0.00009 0.00010 -0.00053 -0.00023 -0.00022 -0.00028 -0.00024 -0.00024 -0.00021 -0.00016 -0.00017 -0.00022 -0.00017 -0.00017 -0.00182 -0.00135 -0.00152 -0.00105 0.00050 -0.00137 -0.00109 0.00017 0.00021 0.00075 0.00022 -0.00104 0.00020 0.00080 0.00020 -0.00104 -0.00038 0.00000 0.00001 0.00033 -0.00060 -0.00005 -0.00002 -0.00004 0.00000 -0.00006 -0.00006 -0.00005 -0.00004 -0.00008 0.00007 0.00003 -0.00012 -0.00025 0.00021 0.00137 -0.00004 -0.00032 0.00025 0.00051 0.00024 -0.00053 -0.00066 0.00039 -0.00032 -0.00057 0.00057 -0.00025 0.00024 0.00033 0.00076 -0.00020 -0.00056 0.00004 0.00004 -0.00028 -0.00007 -0.00011 0.00040 -0.00019 0.00002 0.00014 -0.00017 0.00026 -0.00005 0.00000 -0.00005 0.00000 -0.00003 0.00005 0.00003 0.00006 -0.00003 -0.00002 0.00047 0.00024 -0.00073 0.00056 0.00008 0.00059 -0.00081 -0.00029 -0.00001 -0.00194 -0.00167 -0.00253 -0.00226 -0.00078 -0.00016 -0.00048 -0.00061 0.00002 -0.00030 0.00030 -0.00030 -0.00161 -0.00221 -0.00087 -0.00068 0.00100 0.00118 0.00212 0.00188 0.00015 -0.00010 0.00061 0.00058 0.00058 -0.00111 -0.00088 0.00086 0.00087 0.00170 0.00170 0.00131 0.00131 0.00152 0.00148 0.00183 0.00048 0.00044 0.00080 0.00087 0.00084 0.00119 -0.00110 -0.00077 -0.00080 -0.00021 0.00011 0.00008 -0.00055 -0.00023 -0.00026 -0.00034 -0.00027 -0.00028 -0.00023 -0.00016 -0.00017 -0.00020 -0.00013 -0.00013 -0.00122 -0.00143 -0.00122 -0.00143 3.19450 3.64496 3.63904 2.39915 2.64302 2.74603 2.59457 2.65811 2.56263 2.51189 1.94537 1.99237 2.90114 2.94913 2.94886 2.92602 2.77931 2.08915 2.08888 2.08320 2.08340 2.08901 2.08899 2.08482 2.08480 2.08947 2.07860 2.07796 2.07789 1.82191 1.81893 1.66437 2.03841 2.15274 2.09003 2.09119 2.06608 1.90395 1.94984 2.13585 1.90280 1.90103 1.93329 1.91374 1.90617 1.90675 2.04933 2.15756 2.07630 1.93480 1.90200 1.94641 1.88422 1.90256 1.89234 1.94634 1.93530 1.90252 1.90201 1.89174 1.88441 1.94714 1.94716 1.89951 1.87162 1.89875 1.89855 2.04461 2.26698 1.97141 2.06910 2.02220 2.18895 1.87986 1.83950 1.87534 1.95170 1.96435 1.94573 0.42010 -2.64359 -1.43317 1.78632 -3.00321 1.19400 -0.88284 -1.14733 3.04987 0.97304 0.19623 2.61169 -3.01368 -0.59822 -0.08173 3.04172 3.12559 -0.03414 0.17540 -3.05224 -3.03644 0.01911 -0.04679 -3.11231 0.02989 3.08053 0.02293 -2.09653 1.04448 2.09897 -1.04321 0.00143 -3.14074 1.06855 3.13989 -1.05485 -3.13485 -1.06351 1.02494 -1.04604 1.02530 3.11375 1.05484 -1.06815 -3.14035 -1.02604 3.13415 1.06195 -3.11450 1.04570 -1.02650 1.04592 -1.04705 3.14114 -3.14132 1.04890 -1.04610 -1.04821 -3.14117 1.04702 3.13090 0.01035 -0.01007 -3.13062 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000440 0.000093 0.008107 0.002057 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.298755e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 4 4 4 5 5 6 7 7 8 8 8 8 9 10 10 10 11 11 11 12 12 12 15 15 15 3 14 15 13 7 13 14 6 9 14 25 26 9 10 11 12 13 16 17 18 19 20 21 22 23 24 27 28 29 1.6902 1.9296 1.9263 1.2695 1.3985 1.4527 1.3729 1.4072 1.356 1.3288 1.0293 1.0549 1.5354 1.5606 1.5605 1.5482 1.4711 1.1056 1.1054 1.1024 1.1025 1.1055 1.1055 1.1033 1.1032 1.1057 1.0999 1.0996 1.0996 -DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 7 7 13 6 5 4 4 25 9 9 9 10 10 11 5 5 8 8 8 8 16 16 17 8 8 8 19 19 20 8 8 8 22 22 23 2 2 4 1 1 4 1 1 1 27 27 28 1 1 1 4 4 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 14 15 15 13 14 14 9 14 25 26 26 10 11 12 11 12 12 8 13 13 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 4 9 9 4 6 6 27 28 29 28 29 29 104.4019 104.2046 95.2828 116.7948 123.3614 119.7353 119.7872 118.3643 109.1187 111.7554 122.3529 109.0406 108.9535 110.7368 109.6639 109.2018 109.2298 117.3743 123.6303 118.9954 110.8535 108.9743 111.5374 107.962 109.015 108.3999 111.5278 110.8829 108.9985 108.9866 108.374 107.9718 111.5627 111.5665 108.8338 107.2379 108.7872 108.7769 117.1441 129.8906 112.9551 118.5234 115.8496 125.4592 107.6759 105.3909 107.4156 111.8707 112.5654 111.4825 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 3 3 15 15 3 3 3 14 14 14 13 13 14 14 7 7 14 14 7 7 13 13 9 6 6 5 5 10 10 11 11 12 12 9 9 9 11 11 11 12 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 5 5 8 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 14 14 14 14 15 15 15 15 15 15 7 7 7 7 13 13 13 13 14 14 14 14 6 9 9 14 14 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 4 6 4 6 27 28 29 27 28 29 25 26 25 26 2 9 2 9 1 6 1 6 14 8 13 1 4 5 13 5 13 5 13 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 2 4 2 24.181 -151.3707 -81.9701 102.4781 -172.0265 68.4198 -50.5557 -65.7026 174.7437 55.7681 11.2263 149.6559 -172.5785 -34.1489 -4.6333 174.3168 179.0262 -2.0236 9.9277 -174.9881 -173.9837 1.1005 -2.716 -178.3557 1.6796 176.565 1.3641 -120.1718 59.7947 120.1646 -59.869 0.0069 -180.0267 61.136 179.8174 -60.5435 -179.6413 -60.9599 58.6792 -59.984 58.6974 178.3365 60.5005 -61.1566 -179.8828 -58.7757 179.5671 60.8409 -178.4159 59.927 -58.7992 59.9461 -59.976 179.9903 -179.9716 60.1064 -59.9273 -60.0465 -179.9686 59.9977 179.4573 0.6749 -0.5069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 216.17619999999988 AuxInfo=1/0/N:10,11,12,15,9,13,14,8,7,5,6,4,2,3,1/E:(1,2,3)/CRV:5.3,6.3,7.3,10.2,11.2,13.1,14.1,15.3/rA:29S3O1O1NN2N2NCC3CCCC3C3CHHHHHHHHHHHHHH/rB:;s1;;;s5;s4;;s5s8;s8;s8;s8;s2s4s9;s1s4s6;s1;s10;s10;s10;s11;s11;s11;s12;s12;s12;s7;s7;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.111574 0.000000 1.479727 5.117785 0.000000 2.829924 2.284880 3.033689 0.000000 3.948861 3.613666 4.868182 2.760863 0.000000 2.676630 4.038843 3.747705 2.383818 1.331036 0.000000 3.091187 2.754966 2.763116 1.419077 4.165827 3.649671 0.000000 6.073566 3.006973 6.665679 3.861754 2.486587 3.730695 5.068818 0.000000 4.537078 2.450411 5.160753 2.444842 1.325192 2.322657 3.771087 1.539589 0.000000 6.766461 3.080409 7.344119 4.350742 3.510859 4.628748 5.312457 1.537568 2.489109 0.000000 6.716525 3.077658 7.034826 4.366354 3.509430 4.617639 5.437576 1.537462 2.487910 2.529115 0.000000 6.704636 4.507665 7.511202 4.969420 2.766142 4.088902 6.294226 1.535546 2.529996 2.513817 2.513774 0.000000 4.177515 1.213307 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3.593939 6.800214 4.465344 3.465664 4.466143 5.597676 2.193427 2.734508 3.493526 1.094720 2.794218 3.354874 4.883003 7.553642 4.351751 3.830122 3.769363 1.773457 0.000000 7.795495 3.959870 8.129876 5.430178 4.423623 5.610959 6.465515 2.184081 3.458795 2.813255 1.095401 2.749557 4.055541 6.030051 8.559097 3.830068 2.655535 3.138497 1.763169 1.764468 0.000000 6.534052 4.930875 7.338166 5.102726 2.703259 3.923399 6.487751 2.192719 2.792984 3.484414 2.774314 1.097372 4.202171 4.944248 7.339847 3.800800 3.773435 4.351750 3.803708 2.606261 3.095283 0.000000 6.571272 4.932567 7.547204 5.094586 2.706021 3.934039 6.416373 2.192868 2.794679 2.773883 3.484353 1.097143 4.200137 4.942896 6.945161 2.607178 3.092776 3.804013 4.351765 3.800215 3.773891 1.757655 0.000000 7.786485 5.159932 8.554420 5.930243 3.856584 5.181783 7.205246 2.184544 3.490555 2.777620 2.776421 1.094094 4.745393 6.056265 8.339498 3.166755 2.560707 3.778467 3.778278 3.163508 2.560603 1.769944 1.770086 0.000000 4.118666 2.291028 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6.483904 5.062437 6.618326 7.343690 7.321416 4.385648 2.879236 1.101333 6.232651 7.699844 6.354125 7.108322 7.502871 8.361736 7.511718 7.029013 8.330132 3.606462 3.077442 1.771247 1.759206 0.000000 1.1948397 0.3159370 0.2811248 -14.05030 -14.04929 -10.03774 -10.01304 -9.97024 -9.93139 -9.92835 -9.88052 -9.87967 -9.87379 -7.83362 -5.85439 -5.85182 -5.84366 -1.03287 -1.01069 -0.98641 -0.95150 -0.81853 -0.79025 -0.75448 -0.73015 -0.65564 -0.64462 -0.62225 -0.61633 -0.59804 -0.54483 -0.53896 -0.49883 -0.48483 -0.47172 -0.45134 -0.42305 -0.42104 -0.41439 -0.40318 -0.39396 -0.38770 -0.38253 -0.37262 -0.35804 -0.34736 -0.33825 -0.33268 -0.32114 -0.31338 -0.30060 -0.29581 -0.28680 -0.26824 -0.26297 -0.24108 -0.22352 -0.21308 -0.19646 -0.11361 -0.07521 -0.03528 0.00893 0.02083 0.03506 0.04575 0.07957 0.09638 0.10220 0.11139 0.11711 0.12565 0.12809 0.13069 0.14691 0.15078 0.15246 0.15495 0.16231 0.16928 0.17813 0.18428 0.19395 0.20758 0.21061 0.22131 0.23152 0.23462 0.24072 0.24740 0.25325 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 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0.88988 0.92497 0.20574 0.16149 0.22821 1.17422 0.81422 0.72690 0.70128 0.91507 0.88661 0.91938 0.20406 0.16672 0.21218 1.17445 0.81390 0.78789 0.17915 0.81375 0.88343 0.83128 0.01954 0.12471 0.13249 1.17439 0.81402 0.77177 0.49070 0.91365 0.82506 0.83183 0.03046 0.21391 0.18298 1.17414 0.81427 0.72383 0.80019 0.94043 0.94359 0.88466 0.23322 0.20267 0.15307 0.51504 0.26313 0.51379 0.26383 0.51065 0.22795 0.51058 0.22756 0.51483 0.26164 0.51383 0.26476 0.51209 0.25865 0.51233 0.26011 0.51521 0.27662 0.48692 0.18634 0.47340 0.16671 0.50121 0.22176 0.50403 0.21398 0.49748 0.19490 0.8294 0.3747 2.2474 2.4247 -90.2562 -100.9458 -104.8755 6.3175 6.3277 2.2177 8.4363 -2.2533 -6.1830 6.3175 6.3277 2.2177 -48.8510 19.2328 156.4538 -11.7184 59.7082 65.2923 -28.1333 8.9695 65.5710 -20.3217 -3720.6497 -754.3713 -784.2723 367.9493 314.6686 162.0873 55.2721 289.3917 66.2715 -835.6640 -831.7890 -289.5256 -39.4406 129.9278 84.0996 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 0 216.17619999999988 AuxInfo=1/0/N:10,11,12,15,9,13,14,8,7,5,6,4,2,3,1/E:(1,2,3)/CRV:5.3,6.3,7.3,10.2,11.2,13.1,14.1,15.3/rA:29S3O1O1NN2N2NCC3CCCC3C3CHHHHHHHHHHHHHH/rB:;s1;;;s5;s4;;s5s8;s8;s8;s8;s2s4s9;s1s4s6;s1;s10;s10;s10;s11;s11;s11;s12;s12;s12;s7;s7;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.169238 0.000000 1.690194 5.110917 0.000000 2.852697 2.324830 3.092780 0.000000 4.110832 3.693413 5.152277 2.796464 0.000000 2.779349 4.134333 4.015928 2.401482 1.407160 0.000000 3.117911 2.666735 2.686696 1.398516 4.191695 3.679563 0.000000 6.170645 3.051897 6.807431 3.863265 2.472002 3.781884 5.012354 0.000000 4.638129 2.484146 5.318418 2.437507 1.355975 2.390513 3.717229 1.535422 0.000000 6.901631 3.143850 7.490857 4.404032 3.539809 4.725549 5.320711 1.560617 2.521212 0.000000 6.837643 3.150509 7.176496 4.412007 3.538398 4.704847 5.386722 1.560466 2.519723 2.551380 0.000000 6.812357 4.564016 7.706356 4.965300 2.718040 4.116827 6.250554 1.548211 2.537295 2.534130 2.534447 0.000000 4.219979 1.269489 4.491398 1.452737 2.492427 2.869972 2.428588 2.590623 1.471066 3.086504 3.085316 3.911455 0.000000 1.929555 3.570684 2.863960 1.372871 2.349992 1.328807 2.439730 4.247052 2.712645 5.000848 4.992715 4.973263 2.444107 0.000000 1.926273 5.597598 2.857469 3.481234 4.828916 3.649173 3.471697 6.734627 5.263735 7.076873 7.665572 7.407669 4.773505 2.849236 0.000000 6.772737 3.691130 7.539305 4.521619 3.501875 4.593756 5.459998 2.210468 2.784547 1.105559 3.522748 2.786037 3.428467 4.943933 6.702610 0.000000 7.974770 4.025535 8.553464 5.469167 4.431516 5.704883 6.364463 2.186146 3.477744 1.105396 2.781980 2.746527 4.104904 6.061079 8.174751 1.788270 0.000000 6.816556 2.440007 7.184837 4.117463 4.005211 4.999970 4.784520 2.216751 2.788657 1.102403 2.801147 3.508515 2.785871 4.981792 6.928427 1.797706 1.790666 0.000000 6.749083 2.447981 6.848648 4.124854 4.002937 4.978793 4.857961 2.216561 2.786374 2.801770 1.102489 3.508759 2.783425 4.972115 7.538296 3.825100 3.138888 2.599684 0.000000 6.661685 3.701972 6.995537 4.536376 3.500443 4.558309 5.571538 2.210654 2.783312 3.522938 1.105487 2.786400 3.427909 4.931175 7.737055 4.385174 3.794375 3.825066 1.797399 0.000000 7.919645 4.029678 8.279152 5.475358 4.431177 5.688389 6.419225 2.186389 3.476922 2.781342 1.105477 2.748193 4.103583 6.054595 8.690009 3.794264 2.553774 3.136526 1.790509 1.788388 0.000000 6.641795 4.988597 7.555714 5.093198 2.655970 3.941880 6.432844 2.206731 2.806364 3.512142 2.793430 1.103265 4.207348 4.917886 7.481885 3.807482 3.768135 4.382736 3.819586 2.589916 3.110092 0.000000 6.686672 4.985246 7.764283 5.087556 2.656340 3.958056 6.393681 2.206765 2.806651 2.793512 3.512346 1.103248 4.207331 4.922652 7.065480 2.589907 3.108752 3.819881 4.382776 3.807674 3.769804 1.776442 0.000000 7.897865 5.189976 8.736289 5.921283 3.817835 5.219884 7.145811 2.173687 3.487049 2.751445 2.752494 1.105740 4.743705 6.037670 8.461795 3.115588 2.499820 3.760746 3.761993 3.116560 2.502416 1.796001 1.795872 0.000000 4.126510 2.142540 3.547195 1.989564 4.635679 4.390610 1.029340 4.941790 3.873820 5.108454 5.114384 6.328644 2.422405 3.267346 4.452015 5.393561 6.077595 4.404809 4.410745 5.404536 6.081684 6.592986 6.589114 7.115048 0.000000 2.627837 3.617079 1.740506 2.040143 4.714981 3.941264 1.054868 5.832172 4.454599 6.285867 6.143208 6.981420 3.287754 2.624795 3.231482 6.416971 7.332872 5.800817 5.641615 6.176425 7.210363 7.033329 7.119691 7.924734 1.826034 0.000000 2.491378 5.880386 3.786776 3.835443 4.542569 3.431398 4.140693 6.547631 5.151581 6.857299 7.649027 7.032480 4.941506 3.012675 1.099911 6.346460 7.925479 6.855227 7.660081 7.748293 8.620631 7.132371 6.546773 8.080840 5.090413 4.089647 0.000000 2.458441 6.558769 3.076167 4.441753 5.870018 4.624529 4.231015 7.819161 6.334589 8.167236 8.708009 8.482945 5.792553 3.822563 1.099589 7.789010 9.266614 7.986979 8.547897 8.739382 9.747158 8.516087 8.133425 9.545024 5.194588 3.786702 1.822080 0.000000 2.487505 4.942251 2.954794 3.084338 4.878600 3.901241 2.797390 6.446049 5.030831 6.608155 7.334458 7.303731 4.309751 2.905879 1.099636 6.268142 7.707551 6.315309 7.084015 7.530876 8.339123 7.505819 7.019455 8.306059 3.679477 2.739516 1.829553 1.817668 0.000000 1.1586114 0.3061844 0.2727271 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= 182 182 182 182 182 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7503 NPrTT= 37484 LenC2= 6802 LenP2D= 22290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.35D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 181 181 181 181 181 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1079.07728578518 -1079.02364503222 0.053640752961 -1079.02078665630 0.002858375914 -1077.07795916779 1.942827488516 -1077.07792348065 0.000035687134 -1077.03456962470 0.043353855954 -1076.17955719557 0.855012429130 -1069.11648294410 7.063074251470 -1079.25355913270 -10.137076188604 -1078.62838339619 0.625175736518 -1079.53393134559 -0.905547949406 -1079.60088079273 -0.066949447141 -1079.62186621959 -0.020985426861 -1079.62919411899 -0.007327899392 -1079.63015564666 -0.000961527674 -1079.63021349337 -0.000057846712 -1079.63021558251 -0.000002089139 -1079.63021769361 -0.000002111098 -1079.63021804493 -0.000000351318 -1079.63021807306 -0.000000028137 -1079.63021807612 -0.000000003052 -1079.63021807619 -0.000000000068 -1079.63021807623 -0.000000000044 -1079.63021807622 0.000000000005 -1079.63021808 24 1.076785084407e+03 -4.916161197342e+03 1.569914581067e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 402653184 MDV= 251296421 LenX= 251296421 LenY= 251261384 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.26320686e-01 1.47406428e-01 8.84186243e-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 16 8 8 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.029851082 0.144034762 -0.039007196 -0.028784302 -0.052113581 0.047197527 0.046763028 -0.173700674 -0.003033410 0.015152677 0.016855566 -0.010118823 -0.039723602 0.021735834 -0.001234546 0.046681679 -0.000691639 -0.016157993 -0.005212795 -0.024431279 0.000611721 0.007561988 0.003798816 -0.005119123 -0.009549401 -0.017157075 0.014526242 -0.000522402 -0.004509295 0.009851920 -0.002728916 -0.010371438 0.001378584 0.003987121 0.004655474 -0.004455346 0.028536858 0.039714180 -0.040967488 -0.039891165 0.007105448 0.014155584 0.019577164 0.021111345 0.047374653 0.003550442 0.006578263 0.001113301 -0.007046337 0.001306004 -0.001229808 0.001157380 -0.002272269 0.000759292 0.001360173 -0.001740231 0.001404546 0.001374201 0.000547499 -0.007251590 -0.006449908 0.003145980 0.001441906 0.001388945 -0.001056106 -0.004208584 0.002923810 0.003210498 0.001728015 -0.007274076 -0.002278601 0.003516593 -0.006609120 0.007793499 0.004179091 0.007295692 0.011898382 -0.001997687 -0.002509079 0.003391076 -0.004202342 0.003266405 -0.001068462 -0.006983089 -0.004425377 -0.005491975 -0.003271954 0.173700674 0.029909061 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1079.68505271915 -1079.68512719977 -0.000074480615 -1079.68507665530 0.000050544472 -1079.68513271607 -0.000056060778 -1079.68513551731 -0.000002801236 -1079.68513566231 -0.000000144998 -1079.68513569374 -0.000000031427 -1079.68513569542 -0.000000001680 -1079.68513569559 -0.000000000172 -1079.68513569565 -0.000000000057 -1079.68513569567 -0.000000000020 -1079.68513570 11 1.075504782877e+03 -4.872273851704e+03 1.548813169506e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 402653184 MDV= 251296421 LenX= 251296421 LenY= 251261384 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= 17391 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74123 1.22704 0.98168 1.00272 1.14600 0.79568 1.79262 1.79461 1.80172 0.21112 0.20972 0.20969 0.62999 0.66580 0.74814 0.39264 0.28943 0.63932 1.13252 0.85916 0.97154 0.87503 1.25429 1.07213 1.04757 0.43482 0.30019 0.32591 1.13283 0.85904 0.97035 1.02547 1.19658 0.79404 1.27259 0.53246 0.28326 0.55505 1.15934 0.83082 0.84499 0.70016 0.99238 1.00791 1.03863 0.10266 0.17259 0.24374 1.16012 0.82981 0.91699 0.83785 0.86481 1.03633 0.90304 0.01534 0.25945 0.22086 1.15999 0.83002 0.90457 0.79756 0.86535 0.99940 0.98520 -0.02964 0.21890 0.28104 1.15932 0.83110 0.84113 0.81133 1.00652 0.97046 1.07872 0.21426 0.24618 0.36843 1.17439 0.81393 0.72775 0.50829 0.81883 0.87771 0.86810 0.05761 -0.04433 -0.02960 1.17448 0.81383 0.77033 0.43581 0.93012 0.81899 0.78959 0.00254 0.17848 0.18083 1.17426 0.81427 0.72366 0.71639 0.92033 0.93458 0.84843 0.21951 0.23892 0.12660 1.17426 0.81428 0.72361 0.71709 0.90110 0.88326 0.91932 0.19767 0.16166 0.22444 1.17426 0.81422 0.72630 0.70716 0.90701 0.88201 0.91502 0.19799 0.16546 0.20906 1.17447 0.81395 0.78428 0.20224 0.80530 0.87408 0.82861 0.01146 0.11601 0.12578 1.17439 0.81417 0.76506 0.47976 0.86652 0.84553 0.83952 0.03831 0.20376 0.19245 1.17431 0.81428 0.72996 0.80893 0.93141 0.92865 0.82310 0.22475 0.19924 0.15551 0.51077 0.27386 0.51015 0.27520 0.50868 0.23023 0.50873 0.23076 0.51060 0.27178 0.51009 0.27580 0.50968 0.26257 0.50983 0.26417 0.51113 0.28883 0.47912 0.18098 0.45105 0.18763 0.50142 0.22286 0.50312 0.21749 0.50021 0.19600 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 S O O N N N N C C C C C C C C H H H H H H H H H H H H H H 0.720839 -0.273152 -0.621657 -0.093222 -0.044614 -0.012403 -0.527454 0.227314 -0.095005 -0.716954 -0.716677 -0.698479 0.263810 -0.219472 -0.790137 0.215369 0.214648 0.261092 0.260516 0.217616 0.214109 0.227755 0.225993 0.200042 0.339904 0.361320 0.275721 0.279388 0.303790 0.00000 5.44333063e-01 4.91515087e-01 7.28067568e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3836 1.2493 1.8506 2.6267 -87.8878 -104.0978 -105.5792 8.4919 5.5655 2.4794 11.3005 -4.9096 -6.3909 8.4919 5.5655 2.4794 -43.9733 30.2228 155.5398 -18.5308 66.1269 65.0075 -27.0509 10.6361 66.5784 -21.1231 -3814.1430 -810.0051 -796.6412 410.5537 318.4501 207.0652 48.7216 292.3164 66.7913 -881.7054 -850.5415 -301.7138 -45.0030 133.0582 91.3925 0 -1079.6851357 6.195E-9 1.75E-4 8.4016361,-3.6501505,-4.7514855,6.3135297,4.1377939,1.8433692 C01 [X(C8H14N4O2S1)] 0.5443331 0.4915151 0.7280676 @ -0.000162852 0.000369482 0.000217906 -0.000136077 -0.000137857 0.000118857 0.000011941 -0.000279908 0.000069754 -0.000064381 0.000072950 -0.000220744 0.000591660 -0.000031076 -0.000130835 -0.000684153 0.000312537 0.000021382 0.000611174 -0.000145722 -0.000146071 0.000107170 -0.000029774 0.000002525 -0.000146949 -0.000138640 0.000108330 -0.000016367 -0.000056620 0.000039896 0.000009688 -0.000030213 0.000036070 -0.000089734 0.000095443 -0.000059608 -0.000205742 0.000241215 -0.000085013 0.000555349 -0.000307978 0.000004342 -0.000095550 -0.000201182 -0.000171533 -0.000008321 -0.000010988 -0.000001474 -0.000000312 0.000021631 -0.000021016 0.000039946 0.000002920 -0.000028271 0.000041089 -0.000009848 -0.000004678 0.000002649 -0.000005809 0.000010806 0.000013391 0.000006211 -0.000018452 0.000003618 0.000009671 0.000014779 -0.000002700 -0.000011491 -0.000007845 0.000013898 -0.000003753 -0.000000971 -0.000091116 -0.000019559 0.000013417 -0.000372088 0.000145635 0.000198269 0.000048931 0.000036589 0.000039638 0.000012676 0.000051653 -0.000002673 0.000013161 0.000054483 0.000003215 216.17619999999988 AuxInfo=1/0/N:10,11,12,15,9,13,14,8,7,5,6,4,2,3,1/E:(1,2,3)/CRV:5.3,6.3,7.3,10.2,11.2,13.1,14.1,15.3/rA:29S3O1O1NN2N2NCC3CCCC3C3CHHHHHHHHHHHHHH/rB:;s1;;;s5;s4;;s5s8;s8;s8;s8;s2s4s9;s1s4s6;s1;s10;s10;s10;s11;s11;s11;s12;s12;s12;s7;s7;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000185018 EM64L-G09RevD.01 9-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C8H14N4O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.17619999999988 0 1 AuxInfo=1/0/N:10,11,12,15,9,13,14,8,7,5,6,4,2,3,1/E:(1,2,3)/CRV:5.3,6.3,7.3,10.2,11.2,13.1,14.1,15.3/rA:29S3O1O1NN2N2NCC3CCCC3C3CHHHHHHHHHHHHHH/rB:;s1;;;s5;s4;;s5s8;s8;s8;s8;s2s4s9;s1s4s6;s1;s10;s10;s10;s11;s11;s11;s12;s12;s12;s7;s7;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21991.inp" -scrdir="/scratch/" chk=000185018-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000185018 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 32 16 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 1 1 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 (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| 0.000778 0.000192 0.025504 0.006564 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.582442e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1168.2707773748 186 428 186 61 61 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 29 29 29 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 0 216.17619999999988 AuxInfo=1/0/N:10,11,12,15,9,13,14,8,7,5,6,4,2,3,1/E:(1,2,3)/CRV:5.3,6.3,7.3,10.2,11.2,13.1,14.1,15.3/rA:29S3O1O1NN2N2NCC3CCCC3C3CHHHHHHHHHHHHHH/rB:;s1;;;s5;s4;;s5s8;s8;s8;s8;s2s4s9;s1s4s6;s1;s10;s10;s10;s11;s11;s11;s12;s12;s12;s7;s7;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.169238 0.000000 1.690195 5.110917 0.000000 2.852697 2.324830 3.092780 0.000000 4.110832 3.693413 5.152277 2.796464 0.000000 2.779348 4.134333 4.015929 2.401482 1.407160 0.000000 3.117912 2.666735 2.686696 1.398516 4.191695 3.679563 0.000000 6.170645 3.051897 6.807431 3.863265 2.472003 3.781883 5.012354 0.000000 4.638129 2.484146 5.318419 2.437507 1.355976 2.390513 3.717230 1.535421 0.000000 6.901631 3.143851 7.490857 4.404032 3.539810 4.725549 5.320711 1.560616 2.521212 0.000000 6.837642 3.150508 7.176496 4.412006 3.538398 4.704847 5.386721 1.560466 2.519722 2.551380 0.000000 6.812356 4.564016 7.706356 4.965299 2.718040 4.116827 6.250554 1.548210 2.537295 2.534129 2.534446 0.000000 4.219979 1.269489 4.491398 1.452737 2.492427 2.869972 2.428588 2.590623 1.471066 3.086504 3.085316 3.911454 0.000000 1.929556 3.570683 2.863960 1.372871 2.349991 1.328806 2.439731 4.247052 2.712645 5.000848 4.992714 4.973263 2.444107 0.000000 1.926273 5.597598 2.857469 3.481234 4.828916 3.649172 3.471697 6.734626 5.263735 7.076872 7.665571 7.407668 4.773504 2.849236 0.000000 6.772737 3.691131 7.539305 4.521620 3.501875 4.593756 5.459999 2.210468 2.784548 1.105560 3.522749 2.786036 3.428468 4.943933 6.702610 0.000000 7.974770 4.025535 8.553464 5.469166 4.431516 5.704883 6.364463 2.186146 3.477744 1.105396 2.781979 2.746526 4.104903 6.061079 8.174750 1.788270 0.000000 6.816556 2.440008 7.184837 4.117463 4.005211 4.999970 4.784520 2.216751 2.788657 1.102403 2.801147 3.508515 2.785871 4.981791 6.928426 1.797706 1.790666 0.000000 6.749082 2.447981 6.848648 4.124853 4.002937 4.978793 4.857961 2.216562 2.786374 2.801770 1.102489 3.508759 2.783424 4.972115 7.538295 3.825100 3.138888 2.599685 0.000000 6.661684 3.701972 6.995537 4.536375 3.500443 4.558309 5.571538 2.210655 2.783312 3.522938 1.105487 2.786400 3.427909 4.931175 7.737054 4.385174 3.794374 3.825066 1.797399 0.000000 7.919645 4.029678 8.279152 5.475358 4.431176 5.688389 6.419225 2.186389 3.476922 2.781341 1.105478 2.748192 4.103582 6.054594 8.690008 3.794264 2.553774 3.136526 1.790510 1.788388 0.000000 6.641794 4.988597 7.555714 5.093197 2.655970 3.941880 6.432844 2.206731 2.806363 3.512142 2.793429 1.103266 4.207347 4.917886 7.481884 3.807482 3.768135 4.382736 3.819586 2.589916 3.110091 0.000000 6.686672 4.985246 7.764284 5.087557 2.656340 3.958057 6.393682 2.206765 2.806651 2.793512 3.512345 1.103248 4.207331 4.922652 7.065480 2.589908 3.108752 3.819881 4.382776 3.807674 3.769804 1.776442 0.000000 7.897865 5.189976 8.736289 5.921282 3.817835 5.219884 7.145811 2.173688 3.487048 2.751444 2.752495 1.105740 4.743704 6.037669 8.461794 3.115587 2.499820 3.760746 3.761994 3.116560 2.502416 1.796002 1.795871 0.000000 4.126510 2.142540 3.547195 1.989564 4.635679 4.390610 1.029340 4.941790 3.873821 5.108454 5.114384 6.328645 2.422406 3.267345 4.452014 5.393562 6.077595 4.404809 4.410745 5.404536 6.081684 6.592986 6.589115 7.115048 0.000000 2.627837 3.617079 1.740506 2.040143 4.714981 3.941264 1.054869 5.832171 4.454599 6.285867 6.143208 6.981419 3.287755 2.624795 3.231481 6.416972 7.332872 5.800817 5.641614 6.176425 7.210363 7.033329 7.119691 7.924733 1.826034 0.000000 2.491379 5.880386 3.786776 3.835444 4.542569 3.431398 4.140694 6.547631 5.151581 6.857300 7.649027 7.032480 4.941507 3.012675 1.099912 6.346461 7.925479 6.855227 7.660081 7.748293 8.620631 7.132371 6.546774 8.080840 5.090413 4.089647 0.000000 2.458441 6.558769 3.076166 4.441753 5.870017 4.624528 4.231015 7.819160 6.334589 8.167236 8.708008 8.482945 5.792553 3.822563 1.099589 7.789010 9.266613 7.986978 8.547897 8.739381 9.747158 8.516086 8.133425 9.545023 5.194588 3.786702 1.822079 0.000000 2.487506 4.942251 2.954794 3.084338 4.878600 3.901240 2.797390 6.446048 5.030832 6.608154 7.334458 7.303731 4.309751 2.905879 1.099636 6.268142 7.707550 6.315308 7.084015 7.530876 8.339123 7.505819 7.019455 8.306058 3.679477 2.739517 1.829553 1.817668 0.000000 C8H14N4O2S 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 0 216.17619999999988 AuxInfo=1/0/N:10,11,12,15,9,13,14,8,7,5,6,4,2,3,1/E:(1,2,3)/CRV:5.3,6.3,7.3,10.2,11.2,13.1,14.1,15.3/rA:29S3O1O1NN2N2NCC3CCCC3C3CHHHHHHHHHHHHHH/rB:;s1;;;s5;s4;;s5s8;s8;s8;s8;s2s4s9;s1s4s6;s1;s10;s10;s10;s11;s11;s11;s12;s12;s12;s7;s7;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1586115 0.3061845 0.2727272 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= 7503 NPrTT= 37484 LenC2= 6802 LenP2D= 22290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.35D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 181 181 181 181 181 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1079.09463252558 -1078.95208031008 0.142552215496 -1077.03591166129 1.916168648789 -1078.83382282259 -1.797911161295 -1079.57385303066 -0.740030208074 -1079.57972863941 -0.005875608746 -1079.67360721147 -0.093878572068 -1079.68290957004 -0.009302358569 -1079.68452203473 -0.001612464685 -1079.68491548604 -0.000393451316 -1079.68498435659 -0.000068870547 -1079.68499329855 -0.000008941958 -1079.68499890189 -0.000005603345 -1079.68511324271 -0.000114340816 -1079.68510481373 0.000008428984 -1079.68511377060 -0.000008956871 -1079.68511400443 -0.000000233832 -1079.68511410426 -0.000000099828 -1079.68511411316 -0.000000008905 -1079.68511411437 -0.000000001212 -1079.68511411444 -0.000000000063 -1079.68511411446 -0.000000000028 -1079.68511411444 0.000000000021 -1079.68511411 23 1.075504909715e+03 -4.872274172592e+03 1.548813371387e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626580. IVT= 124936 IEndB= 124936 NGot= 402653184 MDV= 251296113 LenX= 251296113 LenY= 251261076 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= 17391 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510296. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.47D-15 1.11D-09 XBig12= 5.23D+02 1.25D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.47D-15 1.11D-09 XBig12= 3.82D+02 2.93D+00. 87 vectors produced by pass 2 Test12= 8.47D-15 1.11D-09 XBig12= 1.15D+00 1.11D-01. 87 vectors produced by pass 3 Test12= 8.47D-15 1.11D-09 XBig12= 7.96D-04 3.35D-03. 60 vectors produced by pass 4 Test12= 8.47D-15 1.11D-09 XBig12= 1.58D-07 6.08D-05. 9 vectors produced by pass 5 Test12= 8.47D-15 1.11D-09 XBig12= 1.09D-11 2.67D-07. 3 vectors produced by pass 6 Test12= 8.47D-15 1.11D-09 XBig12= 1.42D-15 5.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 420 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.454 -2.134 141.290 -2.400 -1.846 103.909 399.663 -15.166 377.204 13.792 -2.854 189.065 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1489S Mon Oct 9 11:06:44 2017 -88.23242 -18.77400 -18.76723 -14.14231 -14.05900 -14.05700 -14.05444 -10.03679 -10.02900 -9.97400 -9.95626 -9.93173 -9.88422 -9.88381 -9.87761 -7.82852 -5.84918 -5.84741 -5.84090 -1.02224 -0.96379 -0.94105 -0.91444 -0.81576 -0.78718 -0.74478 -0.72638 -0.65815 -0.64253 -0.61751 -0.61714 -0.60974 -0.54462 -0.53438 -0.49975 -0.47471 -0.45956 -0.45778 -0.42810 -0.41845 -0.41103 -0.40012 -0.39317 -0.39139 -0.37969 -0.36222 -0.35815 -0.34814 -0.33706 -0.32898 -0.31847 -0.31392 -0.29681 -0.29347 -0.28601 -0.26425 -0.25778 -0.23923 -0.22754 -0.21601 -0.21415 -0.11357 -0.08873 -0.07301 -0.05565 -0.04159 0.02892 0.04251 0.07095 0.08624 0.09692 0.11213 0.11610 0.12112 0.12566 0.12737 0.13696 0.14142 0.14623 0.15149 0.16435 0.17175 0.17571 0.17615 0.18695 0.20301 0.20612 0.21028 0.22032 0.22726 0.23491 0.24154 0.24524 0.25399 0.26436 0.28554 0.29085 0.29166 0.30737 0.32228 0.32680 0.33903 0.35320 0.35585 0.35857 0.38034 0.38561 0.39413 0.39938 0.41193 0.42789 0.43791 0.46363 0.47719 0.48745 0.49443 0.50469 0.50702 0.52250 0.53000 0.53351 0.56456 0.58030 0.60437 0.61014 0.62104 0.65372 0.65890 0.68808 0.70505 0.71545 0.75398 0.76823 0.79947 0.80729 0.82691 0.83515 0.85284 0.88517 0.89686 0.92487 0.94433 0.96144 0.96451 0.97998 1.00673 1.03190 1.04292 1.06450 1.06819 1.08721 1.09361 1.12537 1.15155 1.15594 1.16424 1.17364 1.19360 1.21514 1.26239 1.30247 1.34021 1.37215 1.42116 1.44175 1.51232 1.70840 5.04008 5.06819 5.09318 7.41718 22.36333 22.40053 22.51803 22.56530 22.61724 22.63298 22.65676 22.70338 31.37851 31.42009 31.45760 31.52997 41.41185 41.54274 191.66814 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 S O O N N N N C C C C C C C C H H H H H H H H H H H H H H 0.720916 -0.273218 -0.621685 -0.093469 -0.044718 -0.012416 -0.527436 0.227288 -0.094721 -0.716986 -0.716690 -0.698445 0.263922 -0.219402 -0.790193 0.215383 0.214675 0.261094 0.260535 0.217615 0.214106 0.227736 0.225988 0.200034 0.339883 0.361301 0.275727 0.279388 0.303789 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 S O O N N N N C C C C C C C C 0.720916 -0.273218 -0.621685 -0.093469 -0.044718 -0.012416 0.173748 0.227288 -0.094721 -0.025834 -0.024435 -0.044687 0.263922 -0.219402 0.068711 0.00000 -3.82644383e-01 -6.16661744e-02 9.58053006e-01 2.16454120e+02 -2.13421352e+00 1.41290425e+02 -2.40037564e+00 -1.84623516e+00 1.03908549e+02 -14.1244 -5.5232 0.0010 0.0016 0.0023 7.4989 41.5596 48.3193 76.4142 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 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 40.7531 48.1655 76.4073 101.9423 150.7918 161.2269 177.2535 193.2149 205.8244 224.1226 251.5209 258.3861 268.7962 272.9187 301.9068 304.8256 339.3242 348.6133 353.6554 382.2495 421.5132 431.4294 483.6051 542.3980 548.4848 556.4677 570.0798 612.0274 624.0488 641.4286 747.8895 761.5171 791.4163 822.3147 867.9433 914.9397 925.3898 941.6666 955.4164 963.0245 972.7047 980.3091 1024.6229 1025.9580 1124.2192 1181.3942 1199.1643 1219.9963 1250.3387 1299.6500 1313.3220 1352.4975 1371.9890 1378.6087 1406.0565 1409.2689 1415.8965 1434.2384 1452.7579 1462.5236 1468.1166 1479.0221 1481.4038 1481.8506 1503.5391 1549.3518 1618.6489 2980.5075 2981.6912 2983.1459 2989.6906 3018.4174 3073.2631 3076.4173 3087.6609 3097.8196 3101.8399 3104.2877 3163.2514 3164.9652 3474.2495 4.2515 3.7320 4.2671 5.5774 3.9270 3.7558 1.1187 1.3595 3.5838 2.1957 5.4369 1.1709 3.4174 1.2108 5.5544 3.0900 4.6347 4.4343 2.7454 5.5101 3.2617 5.4522 6.2793 3.6340 4.4660 4.6081 1.7201 5.8693 7.0766 6.1805 11.2166 10.0982 2.7737 1.5726 5.4473 4.5058 1.7752 1.6396 1.2011 1.2406 3.7043 1.4173 1.3908 1.4514 3.5988 3.8806 2.8156 2.9915 4.3982 5.0187 1.1350 5.3167 1.1756 1.2365 1.3613 1.9347 1.0702 1.0580 1.0488 1.0514 1.0464 1.1747 2.5524 1.1789 1.0796 1.8700 2.0098 1.0693 1.0350 1.0370 1.0362 1.0256 1.1003 1.0996 1.0993 1.0998 1.0997 1.0994 1.1073 1.1068 1.0836 0.0042 0.0051 0.0147 0.0341 0.0526 0.0575 0.0207 0.0299 0.0895 0.0650 0.2027 0.0461 0.1455 0.0531 0.2983 0.1692 0.3144 0.3175 0.2023 0.4744 0.3414 0.5979 0.8653 0.6299 0.7916 0.8407 0.3294 1.2953 1.6237 1.4982 3.6964 3.4503 1.0236 0.6265 2.4178 2.2223 0.8957 0.8566 0.6459 0.6779 2.0650 0.8025 0.8603 0.9001 2.6798 3.1911 2.3855 2.6234 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