Gaussian 09 GINC-KIMIK2031 CBGUSER 000226731 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 210.1219999999999 0 1 AuxInfo=1/0/N:16,15,10,14,13,9,6,8,7,12,11,5,4,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:31OOO1O1NC3C3C3C3CC3C3CCCCHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s5s8;s6;s1s3s7;s2s4s8;s1;s2;s13;s14;s5;s9;s10;s10;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30747.inp" -scrdir="/scratch/" chk=000226731.chk nprocshared=4 mem=7500MB #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 000226731 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 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 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 1 2 2 3 4 5 5 5 6 6 6 7 8 8 9 10 10 10 13 13 13 14 14 14 15 15 15 16 16 16 11 13 12 14 11 12 7 9 17 7 8 10 11 9 12 18 19 20 21 15 22 23 16 24 25 26 27 28 29 30 31 1.383 1.4321 1.3808 1.4322 1.2464 1.2436 1.3704 1.3705 1.011 1.3774 1.4169 1.4781 1.4297 1.3772 1.4349 1.0816 1.0937 1.0946 1.0928 1.5138 1.0955 1.0955 1.5138 1.0955 1.0955 1.0935 1.095 1.0951 1.0935 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 11 12 7 7 9 7 7 8 5 5 6 6 6 9 5 5 8 6 6 6 19 19 20 1 1 3 2 2 4 1 1 1 15 15 22 2 2 2 16 16 24 13 13 13 26 26 27 14 14 14 29 29 30 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 14 9 17 17 8 10 10 6 11 11 9 12 12 8 18 18 19 20 21 20 21 21 3 7 7 4 8 8 15 22 23 22 23 23 16 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 117.3107 117.1162 109.574 125.3471 125.0788 107.3676 126.3738 126.2587 107.8411 123.3738 128.7852 107.3763 128.3647 124.259 107.841 120.0226 132.1364 112.005 110.3538 112.3406 108.3428 105.3121 108.2561 121.2626 114.3862 124.3513 121.6545 114.191 124.1545 109.0109 109.3487 109.3524 109.8379 109.841 109.4339 109.0049 109.3641 109.363 109.8328 109.8225 109.4377 110.9573 110.5995 110.5991 108.8554 108.8542 106.8614 110.9565 110.602 110.5957 108.859 108.8494 106.8646 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 11 11 11 14 14 12 12 12 9 9 17 17 7 7 17 17 8 8 10 10 7 7 10 10 7 7 7 8 8 8 5 5 6 6 6 6 12 12 6 6 9 9 1 1 1 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 13 13 13 12 12 14 14 14 7 7 7 7 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 3 7 15 22 23 4 8 16 24 25 6 11 6 11 8 18 8 18 5 11 5 11 9 12 9 12 19 20 21 19 20 21 1 3 1 3 5 18 5 18 2 4 2 4 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 -0.001 179.9907 -179.9966 -59.9032 59.9042 0.001 179.9876 179.9967 -59.9106 59.9171 -0.0092 179.9973 179.9977 0.0042 0.0127 179.9961 -179.9942 -0.0107 0.0022 179.9952 179.9658 -0.0411 0.0055 -179.9629 -179.9582 0.0734 -33.3759 87.4182 -151.6714 146.5811 -92.6248 28.2856 0.0016 179.993 -179.9905 0.0009 -0.011 -179.9917 179.959 -0.0217 179.9795 -0.0343 0.016 -179.9978 179.9987 -59.0925 59.0916 60.2076 -178.8836 -60.6994 -60.204 60.7048 178.889 179.9944 -59.0911 59.0964 60.1913 -178.8942 -60.7067 -60.21 60.7044 178.8919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 186 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= 8001 NPrTT= 40851 LenC2= 6882 LenP2D= 22355. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 8.28D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00580 0.00583 0.00891 0.01266 0.01567 0.01660 0.01681 0.01895 0.01914 0.01926 0.01950 0.02079 0.02264 0.02523 0.03258 0.04076 0.04950 0.05424 0.05469 0.05541 0.05594 0.05669 0.05814 0.05826 0.06097 0.07169 0.07895 0.10668 0.11299 0.13566 0.13592 0.13619 0.15676 0.15895 0.15999 0.16000 0.16000 0.16004 0.16007 0.16078 0.16135 0.16699 0.20496 0.21925 0.22347 0.23341 0.24327 0.24731 0.24920 0.25009 0.25027 0.25083 0.25439 0.25800 0.27289 0.30341 0.30963 0.31799 0.34065 0.34186 0.34188 0.34192 0.34234 0.34241 0.34243 0.34257 0.34376 0.34413 0.34420 0.34475 0.34737 0.35765 0.35977 0.40181 0.40589 0.41137 0.41487 0.44307 0.45786 0.46338 0.47429 0.48362 0.50314 0.51954 0.84485 0.85217 RFO step: Lambda=-1.54318288D-07. 1 2 3 0.00177976 0.00000261 0.00000000 0.00000245 0.00000078 0.00000078 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 A51 A52 A53 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 2.68048 2.81850 2.66140 2.81962 2.37492 2.37856 2.66476 2.58892 1.92755 2.66973 2.73265 2.84106 2.75636 2.67278 2.77152 2.05345 2.07955 2.08793 2.08785 2.88257 2.08817 2.08838 2.88286 2.08877 2.08870 2.08855 2.08578 2.08574 2.08888 2.08556 2.08557 2.01700 2.01561 1.91851 2.13238 2.23230 1.85025 2.21332 2.21962 1.88663 2.10835 2.28821 1.88759 2.20273 2.19286 1.88180 2.15111 2.25027 1.93345 1.93098 1.93095 1.91117 1.91145 1.84372 2.14007 1.91708 2.22604 2.13652 1.94252 2.20414 1.86780 1.89117 1.89043 1.96369 1.96295 1.88541 1.86395 1.89328 1.89350 1.96337 1.96366 1.88393 1.91441 1.93833 1.93818 1.88814 1.88829 1.89507 1.91641 1.93652 1.93648 1.89016 1.89012 1.89287 0.00009 3.14127 -3.12789 -1.00625 1.03495 0.00100 3.14158 3.13752 -1.02544 1.01682 0.00063 -3.14134 -3.14113 0.00010 -0.00081 3.14147 3.14096 0.00005 -0.00019 -3.14136 3.14126 0.00009 -0.00029 -3.14142 3.14144 0.00032 -0.00171 2.12116 -2.12491 3.13971 -1.02061 1.01651 0.00025 3.14141 3.14138 -0.00065 0.00068 3.14153 -3.14138 -0.00053 -3.14054 -0.00001 0.00160 -3.14106 -3.14019 -1.05397 1.05668 1.06773 -3.12924 -1.01858 -1.06626 1.01996 3.13061 3.14075 -1.05355 1.05194 1.06555 -3.12876 -1.02326 -1.06679 1.02209 3.12759 -0.00002 -0.00002 0.00008 -0.00007 0.00004 0.00000 0.00007 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00005 0.00000 0.00000 0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -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 -0.00001 -0.00002 0.00001 -0.00002 -0.00003 -0.00002 -0.00003 0.00003 0.00001 0.00001 0.00002 -0.00003 -0.00002 -0.00001 0.00000 0.00004 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00002 -0.00003 0.00000 -0.00002 0.00001 -0.00003 0.00003 -0.00004 0.00002 -0.00001 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 0.00001 0.00001 0.00000 -0.00008 -0.00005 -0.00004 -0.00005 -0.00002 0.00000 -0.00005 -0.00003 0.00000 -0.00001 0.00002 0.00007 0.00003 -0.00009 -0.00002 0.00000 -0.00007 -0.00006 0.00003 -0.00002 0.00002 0.00002 -0.00003 0.00002 0.00001 0.00002 -0.00003 -0.00004 0.00002 -0.00003 -0.00003 -0.00005 -0.00003 0.00005 -0.00012 0.00007 -0.00003 0.00009 -0.00006 -0.00002 -0.00008 0.00010 0.00003 -0.00014 0.00011 -0.00003 0.00011 -0.00008 -0.00009 -0.00001 -0.00007 0.00045 -0.00002 -0.00026 -0.00001 -0.00007 0.00008 0.00005 -0.00002 -0.00004 0.00003 0.00001 -0.00002 0.00007 0.00003 -0.00013 0.00000 -0.00003 -0.00001 0.00009 0.00008 -0.00012 -0.00007 -0.00001 -0.00003 -0.00003 -0.00002 0.00015 -0.00008 -0.00001 -0.00002 -0.00002 -0.00002 0.00014 -0.00024 0.00043 0.00042 0.00054 0.00038 -0.00034 0.00070 -0.00016 -0.00007 -0.00024 -0.00016 0.00012 -0.00012 0.00016 0.00018 0.00013 0.00014 0.00009 0.00007 -0.00023 -0.00010 -0.00040 0.00003 0.00011 0.00021 0.00029 0.00548 0.00599 0.00562 0.00527 0.00578 0.00541 -0.00046 0.00024 -0.00012 0.00059 -0.00013 -0.00008 -0.00022 -0.00016 -0.00043 0.00065 -0.00034 0.00075 0.00004 -0.00004 0.00012 -0.00004 -0.00012 0.00005 0.00005 -0.00003 0.00014 -0.00004 -0.00012 0.00005 -0.00005 -0.00013 0.00003 -0.00001 -0.00009 0.00007 -0.00011 -0.00014 0.00029 -0.00039 0.00008 -0.00005 0.00017 -0.00003 0.00002 0.00001 -0.00006 -0.00006 0.00005 0.00016 -0.00003 0.00000 0.00005 0.00011 0.00001 0.00003 0.00002 0.00000 0.00010 0.00002 0.00005 -0.00001 0.00005 0.00005 -0.00001 0.00005 0.00005 0.00015 0.00005 -0.00005 0.00001 0.00004 0.00001 -0.00010 0.00008 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00007 -0.00008 0.00008 0.00003 0.00005 -0.00035 0.00015 0.00004 0.00005 0.00009 -0.00014 -0.00007 -0.00005 0.00012 0.00002 -0.00002 0.00015 -0.00015 -0.00001 0.00002 0.00011 0.00023 0.00017 -0.00018 -0.00024 -0.00006 0.00002 0.00001 0.00008 0.00003 0.00000 -0.00014 0.00005 0.00002 0.00003 0.00002 0.00002 -0.00015 -0.00014 -0.00002 -0.00270 -0.00288 -0.00278 -0.00034 -0.00002 0.00120 0.00118 0.00133 -0.00094 -0.00046 -0.00058 -0.00010 0.00103 0.00051 0.00064 0.00012 0.00046 -0.00009 0.00041 -0.00014 0.00016 -0.00039 0.00021 -0.00034 -0.00170 -0.00207 -0.00197 -0.00176 -0.00213 -0.00203 -0.00074 -0.00061 -0.00014 -0.00001 -0.00073 -0.00017 -0.00018 0.00038 -0.00006 0.00027 -0.00071 -0.00037 -0.00024 -0.00018 -0.00030 -0.00014 -0.00008 -0.00020 -0.00005 0.00001 -0.00010 0.00023 0.00030 0.00015 -0.00001 0.00006 -0.00009 0.00038 0.00045 0.00030 -0.00019 -0.00019 0.00026 -0.00043 0.00006 -0.00005 0.00012 -0.00006 0.00002 0.00000 -0.00004 0.00001 0.00007 0.00008 -0.00005 0.00000 -0.00001 0.00004 0.00004 0.00000 0.00004 0.00002 0.00007 0.00004 0.00006 0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 0.00010 0.00002 0.00000 -0.00011 0.00011 -0.00002 0.00000 0.00002 0.00000 -0.00010 0.00010 0.00004 -0.00013 0.00008 -0.00002 0.00018 -0.00016 -0.00001 0.00002 -0.00002 0.00010 0.00013 -0.00022 0.00004 0.00002 -0.00006 -0.00001 -0.00007 0.00008 0.00005 -0.00001 0.00013 -0.00008 0.00002 -0.00010 0.00011 0.00020 0.00016 -0.00009 -0.00016 -0.00018 -0.00005 0.00000 0.00006 0.00000 -0.00002 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00038 0.00041 -0.00227 -0.00234 -0.00240 -0.00068 0.00068 0.00104 0.00111 0.00108 -0.00110 -0.00035 -0.00069 0.00006 0.00122 0.00064 0.00078 0.00020 0.00053 -0.00033 0.00031 -0.00055 0.00019 -0.00028 0.00042 -0.00005 0.00378 0.00391 0.00365 0.00352 0.00365 0.00338 -0.00120 -0.00037 -0.00026 0.00058 -0.00086 -0.00025 -0.00040 0.00022 -0.00050 0.00093 -0.00105 0.00038 -0.00020 -0.00023 -0.00017 -0.00017 -0.00020 -0.00015 0.00001 -0.00002 0.00003 0.00019 0.00018 0.00020 -0.00006 -0.00008 -0.00006 0.00037 0.00035 0.00037 2.68029 2.81830 2.66166 2.81919 2.37498 2.37851 2.66489 2.58887 1.92756 2.66973 2.73261 2.84107 2.75644 2.67285 2.77147 2.05345 2.07954 2.08797 2.08789 2.88258 2.08822 2.08840 2.88293 2.08881 2.08877 2.08856 2.08579 2.08576 2.08889 2.08558 2.08559 2.01711 2.01563 1.91851 2.13227 2.23241 1.85023 2.21331 2.21964 1.88663 2.10825 2.28831 1.88764 2.20260 2.19295 1.88177 2.15130 2.25012 1.93344 1.93100 1.93093 1.91127 1.91157 1.84351 2.14011 1.91710 2.22598 2.13650 1.94246 2.20422 1.86786 1.89115 1.89056 1.96361 1.96297 1.88530 1.86406 1.89347 1.89366 1.96328 1.96350 1.88375 1.91436 1.93833 1.93824 1.88814 1.88827 1.89508 1.91638 1.93653 1.93649 1.89016 1.89013 1.89287 -0.00029 -3.14151 -3.13017 -1.00860 1.03255 0.00033 -3.14092 3.13856 -1.02433 1.01791 -0.00048 3.14150 3.14137 0.00016 0.00041 -3.14107 -3.14145 0.00025 0.00034 3.14150 3.14157 -0.00046 -0.00010 3.14149 -3.14133 0.00026 0.00207 2.12507 -2.12126 -3.13996 -1.01696 1.01990 -0.00095 3.14104 3.14112 -0.00007 -0.00019 3.14129 3.14141 -0.00030 -3.14104 0.00092 0.00055 -3.14068 -3.14039 -1.05420 1.05651 1.06756 -3.12944 -1.01873 -1.06625 1.01994 3.13065 3.14094 -1.05337 1.05214 1.06548 -3.12883 -1.02332 -1.06643 1.02244 3.12796 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000017 0.006943 0.001780 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.072329e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 4 5 5 5 6 6 6 7 8 8 9 10 10 10 13 13 13 14 14 14 15 15 15 16 16 16 11 13 12 14 11 12 7 9 17 7 8 10 11 9 12 18 19 20 21 15 22 23 16 24 25 26 27 28 29 30 31 1.4184 1.4915 1.4084 1.4921 1.2568 1.2587 1.4101 1.37 1.02 1.4128 1.4461 1.5034 1.4586 1.4144 1.4666 1.0866 1.1005 1.1049 1.1048 1.5254 1.105 1.1051 1.5255 1.1053 1.1053 1.1052 1.1037 1.1037 1.1054 1.1036 1.1036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 11 12 7 7 9 7 7 8 5 5 6 6 6 9 5 5 8 6 6 6 19 19 20 1 1 3 2 2 4 1 1 1 15 15 22 2 2 2 16 16 24 13 13 13 26 26 27 14 14 14 29 29 30 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 14 9 17 17 8 10 10 6 11 11 9 12 12 8 18 18 19 20 21 20 21 21 3 7 7 4 8 8 15 22 23 22 23 23 16 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 115.5658 115.4858 109.9224 122.1764 127.9012 106.0114 126.8138 127.1748 108.096 120.7994 131.1046 108.1511 126.207 125.6418 107.8191 123.2496 128.9312 110.7787 110.6373 110.6355 109.5021 109.5178 105.6376 122.6169 109.8406 127.5425 122.4134 111.2984 126.2881 107.0171 108.3558 108.3136 112.511 112.4687 108.0259 106.7965 108.4768 108.4895 112.4931 112.5096 107.9411 109.6877 111.0581 111.0497 108.1825 108.1912 108.5794 109.8023 110.9545 110.9521 108.2983 108.2961 108.4534 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 11 11 11 14 14 12 12 12 9 9 17 17 7 7 17 17 8 8 10 10 7 7 10 10 7 7 7 8 8 8 5 5 6 6 6 6 12 12 6 6 9 9 1 1 1 22 22 22 23 23 23 2 2 2 24 24 24 25 25 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 11 11 13 13 13 12 12 14 14 14 7 7 7 7 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 3 7 15 22 23 4 8 16 24 25 6 11 6 11 8 18 8 18 5 11 5 11 9 12 9 12 19 20 21 19 20 21 1 3 1 3 5 18 5 18 2 4 2 4 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 0.005 -180.0184 -179.215 -57.6541 59.2982 0.0574 -180.0007 179.7666 -58.7533 58.2597 0.0358 180.0147 180.0268 0.0057 -0.0462 -180.0068 -180.0365 0.0028 -0.0108 180.0133 179.9811 0.0052 -0.0168 180.01 -180.0086 0.0181 -0.0981 121.5332 -121.7482 -180.1079 -58.4766 58.242 0.0144 179.9896 179.9878 -0.037 0.0388 179.9965 180.0122 -0.0301 -179.9397 -0.0005 0.0917 -179.9692 -179.9196 -60.3882 60.5433 61.1765 -179.292 -58.3605 -61.092 58.4395 179.371 179.9518 -60.3641 60.2719 61.0513 -179.2646 -58.6286 -61.1227 58.5614 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.1219999999999 AuxInfo=1/0/N:16,15,10,14,13,9,6,8,7,12,11,5,4,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:31OOO1O1NC3C3C3C3CC3C3CCCCHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s5s8;s6;s1s3s7;s2s4s8;s1;s2;s13;s14;s5;s9;s10;s10;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.771400 0.000000 2.292518 6.700740 0.000000 6.679623 2.292521 5.833802 0.000000 2.757037 4.122221 3.613644 4.582908 0.000000 3.693844 3.730309 2.996189 3.013697 2.220820 0.000000 2.364259 4.569475 2.368295 4.318206 1.370438 1.377412 0.000000 4.559848 2.364237 4.340770 2.368417 2.220756 1.416940 2.251701 0.000000 4.109448 2.778723 4.604398 3.627225 1.370528 2.251695 2.239408 1.377246 0.000000 4.508734 4.538638 3.003505 3.023076 3.656893 1.478100 2.548900 2.582607 3.685727 0.000000 1.383034 5.993297 1.246440 5.542541 2.465332 2.531507 1.429720 3.654214 3.608398 3.150488 0.000000 5.987219 1.380826 5.560503 1.243620 3.603984 2.567230 3.652894 1.434940 2.486137 3.182452 5.017205 0.000000 1.432082 8.177966 2.694911 7.935722 4.189079 4.922130 3.680717 5.922217 5.539820 5.480639 2.404396 7.333457 0.000000 8.175715 1.432166 7.951173 2.694929 5.551582 4.954993 5.926492 3.680793 4.210863 5.506644 7.334992 2.400108 9.571108 0.000000 2.398907 9.006644 4.184894 9.071540 4.888581 6.092720 4.753350 6.896951 6.253558 6.838863 3.691665 8.331622 1.513784 10.431906 0.000000 9.013573 2.398915 9.093980 4.184926 6.279642 6.129222 6.912397 4.753323 4.910787 6.867023 8.342026 3.688230 10.439632 1.513822 11.139117 0.000000 2.526851 4.883369 4.007140 5.563094 1.010966 3.195810 2.122078 3.194682 2.119662 4.590008 2.766564 4.531386 3.891654 6.312355 4.294952 6.876926 0.000000 4.846348 2.687683 5.618737 4.171782 2.128756 3.319962 3.253243 2.250659 1.081606 4.725850 4.553098 2.935880 6.270356 4.043793 6.789176 4.411923 2.495094 0.000000 4.276038 5.479126 2.431687 3.989100 4.046418 2.142985 2.774120 3.420285 4.350352 1.093697 2.912836 4.145875 5.037746 6.469943 6.469780 7.815917 4.871209 5.416360 0.000000 4.847525 4.939523 3.243620 3.344359 4.152977 2.123303 3.056139 3.120736 4.195956 1.094602 3.515738 3.610334 5.731534 5.832392 7.106351 7.204678 5.050699 5.208192 1.774210 0.000000 5.477704 4.269013 4.002086 2.399113 4.330226 2.146390 3.401654 2.784658 4.067455 1.092810 4.141948 2.904258 6.477859 5.020295 7.820387 6.457760 5.308949 5.014596 1.738291 1.772522 0.000000 2.071372 8.513227 2.667332 8.107043 4.670674 5.134634 4.010721 6.225102 5.972033 5.518610 2.684691 7.596090 1.095510 9.875988 2.148779 10.807845 4.479615 6.756787 5.089084 5.564870 6.572363 0.000000 2.071372 8.513726 2.667366 8.107530 4.670841 5.134839 4.010854 6.225349 5.972213 5.518564 2.684727 7.596546 1.095451 9.876563 2.148773 10.808445 4.479742 6.756996 4.888788 5.885040 6.440576 1.788500 0.000000 8.507390 2.071595 8.118276 2.667621 5.978104 5.164190 6.223692 4.011064 4.691610 5.541784 7.593265 2.680390 9.873000 1.095455 10.797736 2.148706 6.782906 4.634973 6.417413 5.984576 4.880168 10.219825 10.062711 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0.38464 1.13248 0.85920 0.97137 0.85845 1.29487 1.07795 1.01966 0.42316 0.23572 0.38464 1.15913 0.83109 0.83592 0.69728 1.00816 1.01127 1.11681 0.10561 0.14319 0.43594 1.17432 0.81379 0.75718 0.39064 0.89989 0.94353 0.76972 -0.04234 -0.08755 0.18154 1.17415 0.81389 0.75266 0.34157 0.93882 0.82154 0.90776 0.01237 -0.03421 0.23129 1.17415 0.81386 0.74898 0.39872 0.91527 0.91307 0.86673 -0.03709 -0.14755 0.25151 1.17433 0.81404 0.75730 0.51894 0.81658 0.98823 0.80285 0.07645 0.15722 0.21813 1.17409 0.81432 0.72316 0.70951 0.97351 0.86638 0.93481 0.21580 0.15572 0.23543 1.17448 0.81383 0.79911 0.17134 0.90271 0.83089 0.76680 0.09128 0.08500 0.17039 1.17451 0.81373 0.80079 0.20854 0.90761 0.83095 0.75276 0.07047 0.10130 0.16660 1.17433 0.81425 0.74980 0.56965 0.68870 0.93983 0.98834 0.00838 0.07946 0.20018 1.17433 0.81425 0.74977 0.56645 0.69405 0.93795 0.98631 0.01070 0.08350 0.19933 1.17419 0.81433 0.72690 0.67107 0.91646 0.88369 0.93704 0.19218 0.14336 0.22610 1.17419 0.81433 0.72705 0.67083 0.91477 0.88469 0.93718 0.18823 0.14447 0.22938 0.49054 0.17109 0.51261 0.20713 0.50904 0.23338 0.50994 0.25194 0.50904 0.22482 0.51752 0.25561 0.51758 0.25569 0.51793 0.25877 0.51790 0.25856 0.51157 0.26948 0.51301 0.26065 0.51297 0.26074 0.51194 0.27228 0.51295 0.26017 0.51294 0.26020 -0.8166 5.1338 -0.0048 5.1983 -75.5193 -96.2028 -93.5881 -1.6879 0.0092 -0.0767 12.9174 -7.7661 -5.1513 -1.6879 0.0092 -0.0767 -6.2662 18.7068 -0.8471 -3.3019 50.3330 0.6438 -0.3911 -6.0948 0.4012 -0.0281 -5382.2540 -974.7984 -122.1183 -10.0034 -0.0082 -7.4864 -1.4472 0.0136 2.3332 -1333.4245 -1068.7090 -180.0457 -2.2115 0.0678 -0.3801 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 0 210.1219999999999 AuxInfo=1/0/N:16,15,10,14,13,9,6,8,7,12,11,5,4,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:31OOO1O1NC3C3C3C3CC3C3CCCCHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s5s8;s6;s1s3s7;s2s4s8;s1;s2;s13;s14;s5;s9;s10;s10;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.732793 0.000000 2.348017 6.868717 0.000000 6.758527 2.338399 6.080414 0.000000 2.664907 4.147650 3.681796 4.677547 0.000000 3.739565 3.763985 3.153942 3.069539 2.285158 0.000000 2.354559 4.610451 2.437409 4.404459 1.410133 1.412760 0.000000 4.543913 2.373807 4.495961 2.433182 2.250170 1.446053 2.283409 0.000000 4.025574 2.807076 4.713730 3.728082 1.370000 2.316423 2.276387 1.414372 0.000000 4.635963 4.597255 3.228507 3.079717 3.747462 1.503423 2.607991 2.641716 3.778087 0.000000 1.418449 6.067422 1.256753 5.682809 2.494460 2.613987 1.458605 3.724418 3.652475 3.274246 0.000000 6.005317 1.408353 5.751430 1.258678 3.668443 2.597618 3.709409 1.466626 2.562999 3.220872 5.115651 0.000000 1.491483 8.212720 2.754491 8.107274 4.155009 5.043573 3.731447 5.983717 5.517044 5.696397 2.462210 7.432996 0.000000 8.202804 1.492078 8.186649 2.739848 5.637212 5.036238 6.024304 3.746278 4.299043 5.600457 7.470609 2.453190 9.675636 0.000000 2.425488 8.930644 4.248304 9.161374 4.783386 6.163258 4.767857 6.877554 6.134452 7.014763 3.741644 8.343903 1.525392 10.420577 0.000000 8.970888 2.422629 9.280436 4.233431 6.315796 6.186609 6.973780 4.785598 4.947288 6.948283 8.431436 3.729429 10.462158 1.525546 11.027269 0.000000 2.334761 4.949484 3.984598 5.678069 1.020015 3.254196 2.135611 3.245074 2.152721 4.668113 2.728127 4.625697 3.737311 6.438628 4.072979 6.958305 0.000000 4.780658 2.664480 5.738893 4.225857 2.165675 3.378815 3.313195 2.261146 1.086638 4.805624 4.619845 2.972107 6.253053 4.075907 6.664311 4.392664 2.594468 0.000000 4.293473 5.637869 2.443494 4.175343 4.090950 2.155257 2.742272 3.523734 4.450541 1.100451 2.875030 4.286776 5.119721 6.690552 6.543510 8.015566 4.876245 5.525664 0.000000 5.368489 4.587648 3.962595 2.842949 4.343877 2.156842 3.328045 2.967334 4.199984 1.104884 4.037319 3.217694 6.422732 5.426865 7.727852 6.825575 5.284905 5.153048 1.800993 0.000000 5.370366 4.584497 3.965334 2.839615 4.344161 2.156788 3.329115 2.965887 4.199426 1.104842 4.039322 3.215002 6.425145 5.423314 7.734583 6.823433 5.285370 5.152185 1.801132 1.760551 0.000000 2.117455 8.562306 2.678908 8.282591 4.640587 5.243264 4.042945 6.289221 5.959776 5.719373 2.703993 7.700373 1.105014 9.996292 2.199673 10.852036 4.337950 6.753279 5.042632 6.308261 6.553455 0.000000 2.116990 8.564310 2.700846 8.291838 4.639352 5.252964 4.049658 6.294244 5.959403 5.734785 2.715491 7.706297 1.105122 9.999152 2.199233 10.852457 4.331535 6.749740 5.060912 6.568443 6.324698 1.788331 0.000000 8.532268 2.119764 8.342667 2.680591 6.053159 5.222109 6.303659 4.060148 4.771222 5.607578 7.715173 2.706866 9.979870 1.105328 10.797078 2.199829 6.897005 4.664302 6.695392 5.512979 5.215319 10.339077 10.187349 0.000000 8.531409 2.119901 8.340168 2.674733 6.052754 5.219404 6.301962 4.058147 4.770803 5.603645 7.713433 2.703431 9.978858 1.105293 10.793519 2.200006 6.897296 4.665062 6.692122 5.214845 5.504188 10.183349 10.343114 1.787761 0.000000 3.396119 10.011380 4.881513 10.153886 5.864498 7.119270 5.749442 7.916106 7.222776 7.854398 4.597167 9.382172 2.164308 11.499055 1.105211 12.127356 5.176288 7.768699 7.278543 8.564044 8.570431 2.546911 2.545806 11.858552 11.855277 0.000000 2.684332 8.782582 4.684594 9.178113 4.698627 6.267869 4.873612 6.846932 5.995896 7.228056 4.031348 8.295705 2.180594 10.268316 1.103746 10.791656 3.907257 6.427452 6.851129 8.027457 7.836700 3.115300 2.549249 10.601841 10.747343 1.789148 0.000000 2.685488 8.782027 4.672449 9.171000 4.701154 6.260851 4.869127 6.843597 5.997637 7.216774 4.024390 8.291512 2.180475 10.266940 1.103727 10.792689 3.915710 6.432596 6.838395 7.816501 8.023849 2.549206 3.114949 10.749431 10.594723 1.789232 1.792420 0.000000 10.043853 3.395244 10.257902 4.869565 7.397045 7.129612 7.997751 5.767376 6.027095 7.764766 9.456197 4.588296 11.533948 2.166042 12.124461 1.105387 8.058209 5.497430 8.852390 7.568511 7.565937 11.905709 11.906580 2.547983 2.548662 13.223249 11.891052 11.891639 0.000000 8.841313 2.678762 9.310562 4.659980 6.196214 6.300669 6.963205 4.886316 4.861723 7.174922 8.401321 4.010995 10.324463 2.179341 10.804770 1.103633 6.757394 4.202282 8.209442 6.995792 7.216155 10.671221 10.819542 3.114511 2.549211 11.905584 10.614588 10.464483 1.790509 0.000000 8.841053 2.677958 9.311864 4.662976 6.195523 6.302063 6.963753 4.887105 4.861070 7.177308 8.401916 4.012678 10.324349 2.179312 10.807186 1.103636 6.755959 4.200303 8.211377 7.220558 6.997326 10.819124 10.669402 2.549360 3.114596 11.907707 10.465823 10.620210 1.790487 1.790837 0.000000 1.3186732 0.2049142 0.1783587 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= 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 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= 8001 NPrTT= 40851 LenC2= 6874 LenP2D= 22226. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 9.42D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 31 MxSgA2= 31. 1 Closed 1 0 1 -782.468203706090 -782.315795282607 0.152408423483 -782.698282584339 -0.382487301732 -782.702679624595 -0.004397040256 -782.792648517780 -0.089968893185 -782.858626928542 -0.065978410762 -782.859651119945 -0.001024191404 -782.859882812626 -0.000231692681 -782.859912938037 -0.000030125411 -782.859920198333 -0.000007260295 -782.859865194451 0.000055003882 -782.859864575102 0.000000619349 -782.859865528948 -0.000000953846 -782.859865508339 0.000000020608 -782.859865564142 -0.000000055803 -782.859865565267 -0.000000001125 -782.859865565379 -0.000000000112 -782.859865565396 -0.000000000017 -782.859865565413 -0.000000000017 -782.859865565 19 7.803189057915e+02 -4.001970570830e+03 1.353208042569e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 983040000 MDV= 818281224 LenX= 818281224 LenY= 818244683 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.21257421e-01 2.01978898e+00 -1.86886365e-03 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 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.022655716 0.028443120 0.000151048 -0.020181011 0.024811634 0.000043834 -0.009240109 -0.021240043 -0.000176455 0.012423978 -0.024337188 -0.000061888 0.009193991 0.028525958 -0.000127465 0.011093668 -0.029279037 0.002860419 -0.016094374 0.002571940 -0.000362079 0.007811160 0.003721172 -0.000547893 -0.012692668 0.035105247 -0.000087221 -0.000318339 -0.014321285 0.009141286 -0.006371547 -0.010818014 0.000135646 0.003279470 -0.008815545 0.000152698 -0.025013354 -0.004360594 -0.000015791 0.024442963 -0.004727401 0.000003527 0.006509685 0.007822086 -0.000055544 -0.006266573 0.007892949 0.000046366 -0.007057141 0.003829273 -0.000039488 0.006045704 0.000796907 0.000002132 -0.009110896 0.000421868 -0.002601690 -0.000613277 -0.005387108 -0.005665465 0.009127513 0.001599674 -0.002826745 -0.000906418 -0.007518264 -0.003222580 -0.000940209 -0.007506544 0.003236310 0.001200456 -0.007618616 0.003339209 0.001167965 -0.007649154 -0.003350387 -0.006023692 -0.002081714 -0.000004741 -0.000431982 0.003106444 0.006155333 -0.000445822 0.003067253 -0.006092944 0.006181729 -0.002185453 -0.000011282 0.000284795 0.003067900 -0.006029759 0.000288620 0.003062535 0.006011611 0.035105247 0.010445871 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -782.876382907654 -782.876502235701 -0.000119328047 -782.876634831924 -0.000132596223 -782.876631239094 0.000003592831 -782.876635407017 -0.000004167924 -782.876635448163 -0.000000041145 -782.876635509608 -0.000000061445 -782.876635513446 -0.000000003838 -782.876635513601 -0.000000000156 -782.876635513607 -0.000000000006 -782.876635513602 0.000000000005 -782.876635514 11 7.792082558102e+02 -3.967477736799e+03 1.336735856695e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 983040000 MDV= 818281224 LenX= 818281224 LenY= 818244683 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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|30 H 1S|2S|31 H 1S|2S 1.13239 0.85932 0.94558 0.90679 1.00048 1.14338 1.27176 0.21911 0.35829 0.48608 1.13241 0.85927 0.94906 0.90711 0.99298 1.15359 1.26564 0.19653 0.36156 0.47597 1.13253 0.85916 0.97512 0.86239 1.26185 1.07938 1.03451 0.40002 0.25401 0.38834 1.13253 0.85916 0.97391 0.86471 1.27746 1.07459 1.02408 0.41456 0.24825 0.38983 1.15917 0.83109 0.83477 0.71889 1.00415 0.99941 1.10950 0.10616 0.16692 0.43576 1.17441 0.81385 0.75543 0.43861 0.88581 0.92764 0.75533 -0.04423 -0.09533 0.19264 1.17425 0.81397 0.74923 0.40182 0.91983 0.79575 0.89957 -0.01826 -0.05581 0.24975 1.17424 0.81395 0.74425 0.45748 0.89463 0.89375 0.85947 -0.05638 -0.15057 0.26149 1.17437 0.81412 0.75785 0.51991 0.81759 0.97725 0.79301 0.07997 0.15321 0.21820 1.17415 0.81433 0.72259 0.72654 0.96371 0.85282 0.93119 0.22507 0.15373 0.22219 1.17457 0.81384 0.79715 0.22309 0.89454 0.81527 0.75213 0.08122 0.08608 0.17294 1.17460 0.81375 0.79893 0.26248 0.89567 0.81830 0.73937 0.06988 0.08651 0.17484 1.17444 0.81423 0.75043 0.59558 0.65901 0.93475 0.97994 0.02409 0.07805 0.19904 1.17444 0.81422 0.75006 0.59489 0.66614 0.93123 0.97748 0.02595 0.08299 0.19910 1.17422 0.81436 0.72587 0.68235 0.91472 0.87166 0.93351 0.19939 0.13396 0.22695 1.17422 0.81436 0.72607 0.68157 0.91109 0.87433 0.93366 0.19239 0.13789 0.23072 0.48339 0.17054 0.50888 0.20616 0.50618 0.22906 0.50509 0.25241 0.50510 0.25234 0.51288 0.25667 0.51302 0.25714 0.51311 0.26001 0.51307 0.25989 0.50711 0.27652 0.50901 0.26411 0.50899 0.26394 0.50750 0.28064 0.50901 0.26342 0.50901 0.26342 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 O O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.323189 -0.294140 -0.247304 -0.259082 -0.365818 0.195840 0.069896 0.107684 -0.305462 -0.786306 0.189163 0.165670 -0.209564 -0.216492 -0.676989 -0.676280 0.346065 0.284961 0.264760 0.242501 0.242558 0.230447 0.229846 0.226882 0.227031 0.216370 0.226882 0.227075 0.211860 0.227569 0.227566 0.00000 -3.33263638e-01 1.99940149e+00 4.74989142e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8471 5.0820 0.0121 5.1521 -74.4010 -96.2109 -94.3483 -2.5085 -0.0844 0.0181 13.9191 -7.8908 -6.0283 -2.5085 -0.0844 0.0181 -5.5888 24.6760 -0.3364 -1.6301 63.4897 0.0639 1.3756 -3.1617 -0.0206 -0.3259 -5369.8271 -1078.3194 -124.0207 -23.1246 8.2562 -8.6538 0.0858 12.2231 -0.2350 -1351.6270 -1076.6957 -196.1959 -0.0959 4.6259 -2.2878 0 -782.8766355 4.633E-9 3.567E-5 10.348495,-5.866635,-4.4818601,-1.8650218,-0.0627354,0.0134843 C01 [X(C11H15N1O4)] -0.3332636 1.9994015 0.0047499 @ -0.000001594 -0.000000952 -0.000031330 0.000108940 0.000064812 -0.000060903 -0.000006136 -0.000045855 0.000019104 0.000002800 -0.000001096 -0.000043114 0.000019562 0.000056863 -0.000062670 0.000021782 -0.000023459 0.000006563 -0.000013542 -0.000064318 0.000060815 0.000003975 -0.000027211 -0.000100344 -0.000015268 0.000053501 0.000095302 0.000000617 0.000043521 -0.000014779 -0.000024722 0.000052235 -0.000021823 -0.000043401 -0.000090081 0.000131654 0.000029022 -0.000013792 0.000048040 -0.000112174 -0.000009664 0.000014558 -0.000011236 -0.000009208 0.000005085 0.000026525 -0.000003482 0.000001532 0.000001533 0.000005245 -0.000019795 0.000001123 0.000003631 -0.000000257 -0.000011024 -0.000014459 0.000000984 0.000002617 -0.000001003 -0.000004006 0.000004563 -0.000010280 0.000013904 -0.000003130 0.000012085 -0.000018443 -0.000003621 -0.000010831 -0.000009308 0.000008127 -0.000006181 0.000001091 0.000016686 0.000003678 -0.000009602 0.000000519 -0.000002804 -0.000002826 0.000006648 0.000008468 0.000005605 0.000004961 0.000011711 -0.000005449 -0.000002564 -0.000003920 -0.000001051 -0.000006459 0.000012158 -0.000005557 -0.000005130 0.000010685 0.000007021 210.1219999999999 AuxInfo=1/0/N:16,15,10,14,13,9,6,8,7,12,11,5,4,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:31OOO1O1NC3C3C3C3CC3C3CCCCHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s5s8;s6;s1s3s7;s2s4s8;s1;s2;s13;s14;s5;s9;s10;s10;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000226731 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H15NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1219999999999 0 1 AuxInfo=1/0/N:16,15,10,14,13,9,6,8,7,12,11,5,4,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:31OOO1O1NC3C3C3C3CC3C3CCCCHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s5s8;s6;s1s3s7;s2s4s8;s1;s2;s13;s14;s5;s9;s10;s10;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21202.inp" -scrdir="/scratch/" chk=000226731-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 000226731 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 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 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| 0.000131 0.000036 0.028420 0.008745 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.475883e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1068.6570260129 190 444 190 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 210.1219999999999 AuxInfo=1/0/N:16,15,10,14,13,9,6,8,7,12,11,5,4,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:31OOO1O1NC3C3C3C3CC3C3CCCCHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s5s8;s6;s1s3s7;s2s4s8;s1;s2;s13;s14;s5;s9;s10;s10;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.732794 0.000000 2.348016 6.868716 0.000000 6.758527 2.338400 6.080413 0.000000 2.664907 4.147651 3.681796 4.677547 0.000000 3.739565 3.763985 3.153942 3.069538 2.285158 0.000000 2.354560 4.610451 2.437409 4.404458 1.410132 1.412760 0.000000 4.543913 2.373807 4.495961 2.433181 2.250170 1.446053 2.283409 0.000000 4.025574 2.807077 4.713729 3.728082 1.370000 2.316423 2.276387 1.414373 0.000000 4.635962 4.597256 3.228506 3.079717 3.747462 1.503424 2.607991 2.641716 3.778087 0.000000 1.418448 6.067423 1.256753 5.682809 2.494459 2.613987 1.458606 3.724418 3.652475 3.274246 0.000000 6.005318 1.408354 5.751430 1.258678 3.668444 2.597618 3.709409 1.466626 2.562999 3.220872 5.115652 0.000000 1.491483 8.212721 2.754492 8.107275 4.155009 5.043574 3.731448 5.983717 5.517044 5.696397 2.462210 7.432997 0.000000 8.202804 1.492077 8.186648 2.739849 5.637212 5.036238 6.024304 3.746278 4.299043 5.600457 7.470609 2.453190 9.675636 0.000000 2.425488 8.930644 4.248304 9.161374 4.783386 6.163258 4.767857 6.877555 6.134452 7.014763 3.741644 8.343903 1.525392 10.420577 0.000000 8.970887 2.422628 9.280435 4.233431 6.315796 6.186608 6.973779 4.785598 4.947288 6.948282 8.431435 3.729428 10.462158 1.525546 11.027269 0.000000 2.334762 4.949484 3.984598 5.678069 1.020015 3.254195 2.135611 3.245074 2.152720 4.668112 2.728127 4.625697 3.737312 6.438627 4.072979 6.958305 0.000000 4.780659 2.664480 5.738893 4.225857 2.165676 3.378814 3.313195 2.261147 1.086638 4.805624 4.619845 2.972108 6.253053 4.075907 6.664311 4.392663 2.594468 0.000000 4.293472 5.637870 2.443493 4.175343 4.090949 2.155257 2.742272 3.523734 4.450541 1.100451 2.875030 4.286776 5.119721 6.690552 6.543510 8.015565 4.876245 5.525664 0.000000 5.368489 4.587647 3.962595 2.842948 4.343877 2.156842 3.328044 2.967334 4.199984 1.104884 4.037319 3.217694 6.422732 5.426864 7.727853 6.825574 5.284905 5.153048 1.800994 0.000000 5.370366 4.584496 3.965333 2.839615 4.344160 2.156787 3.329114 2.965886 4.199425 1.104842 4.039322 3.215002 6.425145 5.423313 7.734583 6.823432 5.285369 5.152185 1.801133 1.760550 0.000000 2.117454 8.562306 2.678908 8.282591 4.640587 5.243264 4.042945 6.289221 5.959775 5.719372 2.703992 7.700373 1.105015 9.996292 2.199674 10.852036 4.337950 6.753279 5.042631 6.308261 6.553454 0.000000 2.116991 8.564310 2.700846 8.291839 4.639352 5.252965 4.049659 6.294245 5.959403 5.734785 2.715491 7.706298 1.105122 9.999152 2.199234 10.852457 4.331536 6.749741 5.060912 6.568444 6.324698 1.788332 0.000000 8.532268 2.119763 8.342666 2.680591 6.053159 5.222108 6.303658 4.060147 4.771221 5.607578 7.715173 2.706865 9.979870 1.105328 10.797077 2.199828 6.897004 4.664301 6.695392 5.512978 5.215318 10.339077 10.187349 0.000000 8.531409 2.119901 8.340168 2.674734 6.052754 5.219403 6.301962 4.058147 4.770803 5.603645 7.713433 2.703430 9.978858 1.105292 10.793519 2.200005 6.897295 4.665062 6.692122 5.214845 5.504188 10.183349 10.343114 1.787761 0.000000 3.396119 10.011380 4.881513 10.153885 5.864497 7.119269 5.749441 7.916106 7.222775 7.854397 4.597166 9.382172 2.164307 11.499055 1.105210 12.127355 5.176288 7.768698 7.278542 8.564044 8.570430 2.546911 2.545806 11.858551 11.855277 0.000000 2.684332 8.782582 4.684594 9.178113 4.698627 6.267870 4.873612 6.846932 5.995896 7.228056 4.031348 8.295705 2.180593 10.268316 1.103745 10.791656 3.907257 6.427452 6.851128 8.027458 7.836700 3.115300 2.549249 10.601840 10.747343 1.789148 0.000000 2.685488 8.782028 4.672450 9.171000 4.701154 6.260851 4.869127 6.843598 5.997637 7.216774 4.024390 8.291512 2.180474 10.266940 1.103726 10.792689 3.915711 6.432597 6.838395 7.816502 8.023849 2.549207 3.114949 10.749430 10.594724 1.789232 1.792420 0.000000 10.043854 3.395244 10.257902 4.869565 7.397046 7.129611 7.997751 5.767376 6.027095 7.764766 9.456197 4.588295 11.533948 2.166042 12.124460 1.105388 8.058209 5.497430 8.852390 7.568510 7.565936 11.905708 11.906580 2.547983 2.548662 13.223249 11.891052 11.891639 0.000000 8.841313 2.678762 9.310562 4.659981 6.196215 6.300668 6.963205 4.886317 4.861723 7.174922 8.401321 4.010995 10.324464 2.179341 10.804770 1.103632 6.757394 4.202282 8.209442 6.995792 7.216155 10.671221 10.819542 3.114511 2.549211 11.905584 10.614589 10.464483 1.790509 0.000000 8.841053 2.677958 9.311863 4.662977 6.195523 6.302062 6.963753 4.887105 4.861070 7.177308 8.401916 4.012678 10.324349 2.179312 10.807186 1.103636 6.755958 4.200303 8.211377 7.220558 6.997326 10.819124 10.669402 2.549360 3.114596 11.907706 10.465823 10.620210 1.790487 1.790837 0.000000 C11H15NO4 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 0 210.1219999999999 AuxInfo=1/0/N:16,15,10,14,13,9,6,8,7,12,11,5,4,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:31OOO1O1NC3C3C3C3CC3C3CCCCHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s5s8;s6;s1s3s7;s2s4s8;s1;s2;s13;s14;s5;s9;s10;s10;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3186734 0.2049142 0.1783587 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= 8001 NPrTT= 40851 LenC2= 6874 LenP2D= 22226. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 9.42D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 31 MxSgA2= 31. 1 Closed 1 0 1 -782.504572882894 -782.310879532955 0.193693349940 -782.708072328258 -0.397192795303 -782.731823432054 -0.023751103796 -782.857038079322 -0.125214647269 -782.875197781536 -0.018159702214 -782.876302909373 -0.001105127837 -782.876476018181 -0.000173108807 -782.876497154191 -0.000021136011 -782.876500470893 -0.000003316702 -782.876635078750 -0.000134607857 -782.876634723742 0.000000355008 -782.876635332809 -0.000000609067 -782.876635352861 -0.000000020053 -782.876635394521 -0.000000041660 -782.876635395722 -0.000000001201 -782.876635395895 -0.000000000174 -782.876635395910 -0.000000000014 -782.876635395927 -0.000000000018 -782.876635396 19 7.792082617126e+02 -3.967477812332e+03 1.336735889210e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242933. IVT= 129508 IEndB= 129508 NGot= 939524096 MDV= 774765004 LenX= 774765004 LenY= 774728463 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= 18145 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= 939523592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168122653. 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= 18145 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= 8.13D-15 1.04D-09 XBig12= 3.89D+02 1.41D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.13D-15 1.04D-09 XBig12= 1.92D+02 3.08D+00. 93 vectors produced by pass 2 Test12= 8.13D-15 1.04D-09 XBig12= 9.02D-01 9.75D-02. 93 vectors produced by pass 3 Test12= 8.13D-15 1.04D-09 XBig12= 4.58D-04 2.00D-03. 62 vectors produced by pass 4 Test12= 8.13D-15 1.04D-09 XBig12= 4.64D-08 2.36D-05. 10 vectors produced by pass 5 Test12= 8.13D-15 1.04D-09 XBig12= 8.72D-12 3.31D-07. 2 vectors produced by pass 6 Test12= 8.13D-15 1.04D-09 XBig12= 1.14D-15 2.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 446 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.192 0.515 144.893 0.060 0.077 80.715 345.232 0.343 303.344 0.164 0.351 126.125 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1488S Mon Jan 8 20:03:16 2018 -18.80469 -18.79494 -18.75709 -18.74911 -14.06596 -10.03093 -10.02243 -9.95955 -9.95360 -9.95156 -9.94855 -9.92790 -9.91795 -9.90152 -9.89434 -9.87883 -1.00199 -0.99423 -0.92718 -0.91937 -0.91751 -0.74474 -0.72188 -0.70342 -0.68605 -0.63802 -0.61257 -0.58882 -0.55970 -0.54545 -0.50770 -0.50186 -0.48302 -0.44839 -0.43820 -0.43002 -0.42566 -0.40275 -0.40049 -0.39279 -0.38854 -0.37325 -0.36068 -0.35623 -0.35514 -0.35282 -0.34598 -0.34579 -0.34553 -0.32289 -0.31607 -0.31578 -0.30905 -0.29651 -0.25611 -0.24726 -0.22880 -0.22829 -0.21899 -0.21132 -0.07394 -0.06372 0.03767 0.04068 0.06115 0.06793 0.07116 0.08480 0.09113 0.09997 0.10590 0.11991 0.12178 0.14552 0.14730 0.15688 0.15811 0.15973 0.16461 0.16576 0.17464 0.17785 0.18550 0.18966 0.19031 0.19714 0.19758 0.20459 0.22017 0.23592 0.24203 0.25147 0.25808 0.26495 0.26983 0.27168 0.27762 0.27810 0.28228 0.29061 0.29574 0.29807 0.29811 0.31038 0.32574 0.33728 0.34426 0.35082 0.36840 0.37097 0.39237 0.40451 0.40646 0.41078 0.41276 0.44625 0.45428 0.45916 0.47473 0.47944 0.50348 0.50597 0.50789 0.53414 0.54053 0.54702 0.58070 0.62548 0.66163 0.68969 0.72080 0.73230 0.73486 0.73848 0.78230 0.80701 0.81839 0.82932 0.83811 0.85087 0.86168 0.87167 0.87214 0.89763 0.92019 0.93998 0.95996 0.96775 0.98153 0.99751 1.00505 1.05341 1.05807 1.06359 1.07087 1.07411 1.07562 1.08012 1.09410 1.09855 1.14210 1.16699 1.21643 1.24728 1.25132 1.25953 1.28300 1.31430 1.32950 1.45294 1.68100 1.69846 1.74515 1.75800 22.29087 22.47207 22.48777 22.49821 22.57801 22.58500 22.61381 22.62338 22.65014 22.68850 22.78109 31.46780 41.51594 41.52617 41.55035 41.56601 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 O O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.323188 -0.294140 -0.247304 -0.259082 -0.365817 0.195840 0.069893 0.107691 -0.305465 -0.786308 0.189164 0.165668 -0.209565 -0.216494 -0.676989 -0.676280 0.346065 0.284961 0.264760 0.242501 0.242559 0.230448 0.229846 0.226882 0.227031 0.216369 0.226882 0.227075 0.211860 0.227569 0.227565 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 O O O O N C C C C C C C C C C C -0.323188 -0.294140 -0.247304 -0.259082 -0.019752 0.195840 0.069893 0.107691 -0.020504 -0.036487 0.189164 0.165668 0.250729 0.237420 -0.006662 -0.009286 0.00000 -3.36522869e-01 -1.99886335e+00 -2.49462181e-03 2.27192350e+02 5.15182308e-01 1.44892638e+02 6.04981329e-02 7.71341729e-02 8.07151039e+01 -2.6715 -0.0008 0.0004 0.0005 6.0094 10.3119 34.3032 37.8653 57.4033 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 34.2864 37.8178 57.2259 62.2319 73.1381 86.1471 104.2301 108.0018 114.9089 145.3626 194.7983 232.3632 237.4422 247.1983 265.9236 275.4679 283.9060 291.3568 353.3318 364.6566 450.4112 486.6807 551.1694 601.3056 623.1402 674.7591 698.6486 726.0036 746.3417 769.4852 778.4332 799.8028 800.0772 825.8768 843.1642 845.8062 917.2963 1006.2145 1013.1852 1035.1624 1045.1047 1046.6099 1110.3324 1111.7319 1116.5486 1136.2471 1137.4797 1165.1196 1219.7750 1243.9325 1248.1987 1248.9939 1322.4192 1357.8036 1366.9751 1399.5422 1400.8619 1403.4583 1412.1765 1442.5894 1457.2991 1463.4180 1464.0284 1470.6654 1474.9543 1476.0930 1486.5506 1488.1309 1504.2949 1560.0337 1629.0811 1643.9479 2994.3406 2994.4301 2994.5050 3007.8808 3010.6467 3064.9070 3067.3184 3067.6557 3090.7001 3091.4338 3104.6463 3105.1279 3119.9904 3250.8765 3590.2696 3.6122 3.2024 2.1697 3.9611 4.2275 2.1433 1.4508 2.7780 4.0367 2.7616 5.3883 3.2380 1.3809 1.2747 5.1855 3.6053 3.4871 5.0462 4.4837 3.3094 5.7681 7.2031 3.9288 4.8125 5.0525 5.5102 1.3071 4.9262 4.8604 7.6745 6.5471 1.0993 1.1013 3.5856 1.4989 3.8763 3.3394 2.2548 2.2474 3.1525 1.5085 4.3251 2.0108 2.1962 1.8391 1.4662 1.4683 2.4259 3.5469 2.3896 1.1332 1.1308 3.0318 1.4295 1.7111 1.3358 1.2760 1.3519 2.4304 4.6861 1.1924 1.0407 1.0409 1.0452 1.0611 1.0564 1.1189 1.0753 4.7291 5.5928 10.6459 10.7446 1.0372 1.0360 1.0358 1.0582 1.0582 1.1064 1.0963 1.1059 1.0985 1.0985 1.1029 1.1025 1.1004 1.0994 1.0816 0.0025 0.0027 0.0042 0.0090 0.0133 0.0094 0.0093 0.0191 0.0314 0.0344 0.1205 0.1030 0.0459 0.0459 0.2160 0.1612 0.1656 0.2524 0.3298 0.2593 0.6895 1.0052 0.7032 1.0252 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