Gaussian 09 GINC-KIMIK2030 CBGUSER 000096467 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 202.1445999999999 0 1 AuxInfo=1/0/N:16,14,15,11,12,7,5,8,9,10,4,6,13,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,16.1/rA:29OO1NC3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s4;s3;s4;s6s7;s5;s6;s10;s10;s1s2s9;s11;s12;s14s15;s5;s5;s3;s7;s8;s9;s9;s11;s12;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24583.inp" -scrdir="/scratch/" chk=000096467.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000096467 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R30 1 1 2 3 3 3 4 4 5 5 5 6 6 7 7 8 9 9 9 10 10 11 11 12 12 14 14 15 15 16 13 29 13 4 6 19 5 7 9 17 18 8 10 8 20 21 13 22 23 11 12 14 24 15 25 16 26 16 27 28 1.3558 0.981 1.2243 1.3704 1.3706 1.0111 1.4746 1.3775 1.5401 1.0984 1.0984 1.3773 1.4427 1.4169 1.0813 1.0817 1.5097 1.0957 1.0959 1.3949 1.3948 1.395 1.0872 1.3949 1.0871 1.3948 1.0861 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 4 4 6 3 3 5 4 4 4 9 9 17 3 3 8 4 4 8 6 6 7 5 5 5 13 13 22 6 6 11 10 10 14 10 10 15 1 1 2 11 11 16 12 12 16 14 14 15 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 29 6 19 19 5 7 7 9 17 18 17 18 18 8 10 10 8 20 20 7 21 21 13 22 23 22 23 23 11 12 12 14 24 24 15 25 25 2 9 9 16 26 26 16 27 27 15 28 28 111.932 109.577 124.6216 125.7965 121.3564 107.8363 130.8073 114.2982 109.6757 108.8068 109.2078 109.0201 105.456 107.8399 122.0482 130.1119 107.3714 125.8174 126.8111 107.3754 126.4459 126.1779 111.467 109.9916 109.7907 108.3021 108.4341 108.7929 120.0388 119.9636 119.9976 119.9985 121.5589 118.4411 120.0053 121.9024 118.0869 123.281 112.8958 123.8092 119.9961 120.0133 119.9906 119.9948 120.0269 119.978 120.0078 119.998 119.9942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 29 29 6 6 19 19 4 4 19 19 3 3 3 7 7 7 3 3 5 5 4 4 4 17 17 17 18 18 18 3 3 10 10 3 3 8 8 4 4 20 20 5 5 22 22 23 23 6 6 12 12 6 6 11 11 10 10 24 24 10 10 25 25 11 11 26 26 12 12 27 27 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 4 4 4 4 6 6 6 6 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 10 10 10 10 8 8 8 8 13 13 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 2 9 5 7 5 7 8 10 8 10 9 17 18 9 17 18 8 20 8 20 13 22 23 13 22 23 13 22 23 7 21 7 21 11 12 11 12 6 21 6 21 1 2 1 2 1 2 14 24 14 24 15 25 15 25 16 26 16 26 16 27 16 27 15 28 15 28 14 28 14 28 0.493 179.1757 179.9071 -0.0342 -0.8652 179.1935 0.041 179.9944 -179.1755 0.7779 -89.9969 33.0136 147.8963 89.9293 -147.0602 -32.1775 0.0141 179.8927 -179.9197 -0.0411 -178.7803 -58.6389 61.0463 57.9562 178.0976 -62.2172 -56.7902 63.3512 -176.9636 -0.0314 -179.7065 -179.9797 0.3451 -149.9516 30.1101 29.9905 -149.9479 0.0107 179.687 -179.8664 -0.1901 -177.4777 1.1969 61.3904 -119.935 -56.5085 122.1661 -179.9438 0.5218 -0.0054 -179.5398 179.9489 0.8071 0.0105 -179.1313 0.0 -179.9094 179.5488 -0.3606 -0.0101 -179.8179 179.1641 -0.6437 0.0003 179.9789 179.9098 -0.1117 0.0047 -179.9739 179.8126 -0.166 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 174 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= 38601 LenC2= 6532 LenP2D= 21753. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 9.26D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00199 0.00249 0.00521 0.00914 0.01766 0.01954 0.01984 0.02075 0.02127 0.02156 0.02157 0.02157 0.02157 0.02159 0.02165 0.02173 0.02199 0.02274 0.02985 0.03624 0.04102 0.04571 0.04673 0.05070 0.05480 0.09359 0.09573 0.12896 0.13190 0.14042 0.15874 0.15953 0.15992 0.15999 0.16000 0.16010 0.16108 0.16408 0.21685 0.21988 0.22004 0.22212 0.22863 0.23329 0.23865 0.24879 0.24951 0.25038 0.26069 0.28095 0.28883 0.31660 0.33859 0.33936 0.34155 0.34171 0.35146 0.35215 0.35265 0.35272 0.35467 0.35799 0.35908 0.36091 0.39149 0.39653 0.42147 0.42407 0.43992 0.45333 0.46014 0.46488 0.46497 0.47312 0.48798 0.49434 0.50721 0.52053 0.57367 1.04330 RFO step: Lambda=-6.88656416D-08. 1 2 3 0.00182282 0.00000218 0.00000000 0.00000194 0.00000037 0.00000037 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 2.65407 1.88224 2.36300 2.64320 2.65559 1.92518 2.84410 2.65614 2.93061 2.09263 2.08506 2.66405 2.77243 2.70931 2.05851 2.05765 2.86493 2.09023 2.09201 2.69325 2.69425 2.66187 2.07001 2.66624 2.07418 2.67553 2.07102 2.67203 2.07110 2.06981 1.90588 1.93358 2.17346 2.17111 2.13293 1.86313 2.28682 1.96678 1.94234 1.90351 1.90198 1.89970 1.84516 1.85496 2.14305 2.28517 1.88531 2.18477 2.21310 1.88773 2.18997 2.20507 1.96311 1.93062 1.94484 1.89337 1.88687 1.84002 2.09846 2.12760 2.05712 2.11225 2.08175 2.08902 2.11255 2.09920 2.07090 2.12813 1.93699 2.21806 2.10312 2.08697 2.09304 2.10146 2.08764 2.09402 2.07979 2.10204 2.10136 0.00340 -3.13878 3.12841 0.01036 -0.11703 3.04810 -0.00856 3.13516 -3.04647 0.09725 -1.40672 0.73586 2.76481 1.70499 -2.43561 -0.40666 -0.00794 3.13298 -3.12313 0.01779 3.13110 -1.03186 1.00901 0.96608 3.08631 -1.15601 -1.03826 1.08197 3.12284 0.00337 -3.10879 -3.14060 0.03042 -2.84401 0.29768 0.30029 -2.84120 0.00286 3.11469 -3.13805 -0.02621 3.12030 -0.02193 0.97897 -2.16325 -1.00812 2.13284 -3.14005 0.02142 0.00145 -3.12027 -3.13312 0.04375 0.00857 -3.09774 -0.00985 -3.14005 3.11178 -0.01842 -0.01028 -3.13943 3.09660 -0.03256 0.00819 -3.13500 3.13835 -0.00484 0.00177 -3.13822 3.13088 -0.00912 -0.00013 0.00002 0.00014 0.00006 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 0.00001 0.00001 0.00004 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00002 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 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 -0.00001 0.00003 0.00016 0.00003 0.00002 0.00000 -0.00003 0.00003 0.00003 0.00000 -0.00004 0.00008 0.00010 0.00001 0.00000 0.00013 0.00000 -0.00003 -0.00002 0.00002 0.00004 0.00001 0.00002 0.00000 0.00001 0.00001 0.00003 0.00001 0.00001 0.00008 -0.00002 -0.00011 -0.00010 0.00002 -0.00003 -0.00001 -0.00009 0.00010 0.00000 -0.00002 0.00001 0.00000 0.00004 -0.00003 0.00000 0.00002 0.00004 -0.00006 -0.00001 0.00006 -0.00006 -0.00010 -0.00003 0.00008 -0.00008 0.00001 0.00012 0.00003 -0.00007 0.00004 -0.00003 0.00000 0.00002 -0.00002 -0.00009 0.00010 0.00016 -0.00013 -0.00003 0.00001 -0.00003 0.00002 -0.00001 -0.00002 0.00003 0.00001 -0.00002 0.00001 0.00010 0.00018 -0.00029 0.00017 -0.00269 -0.00224 -0.00017 -0.00002 0.00223 0.00237 0.00117 0.00115 0.00122 0.00059 0.00057 0.00064 -0.00010 -0.00041 0.00041 0.00009 0.00048 0.00029 0.00048 0.00042 0.00024 0.00042 0.00043 0.00024 0.00043 0.00011 0.00035 -0.00006 0.00018 0.00072 0.00071 0.00090 0.00090 -0.00001 -0.00025 0.00032 0.00008 0.00096 0.00104 0.00112 0.00120 0.00101 0.00109 0.00001 0.00001 0.00001 0.00001 0.00001 0.00011 0.00001 0.00010 -0.00002 0.00002 -0.00002 0.00001 -0.00001 0.00004 -0.00011 -0.00006 0.00001 -0.00002 -0.00003 -0.00005 0.00000 0.00003 -0.00004 -0.00002 -0.00012 0.00004 0.00008 0.00003 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00006 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00020 -0.00007 0.00005 -0.00001 -0.00004 0.00003 0.00002 0.00003 0.00001 -0.00004 0.00002 -0.00002 0.00000 0.00006 -0.00007 0.00001 0.00001 0.00001 -0.00002 -0.00003 0.00000 0.00004 0.00008 -0.00006 0.00006 -0.00001 0.00003 -0.00011 0.00000 -0.00003 0.00003 -0.00001 -0.00004 0.00006 -0.00002 -0.00007 0.00009 -0.00014 0.00020 -0.00005 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00005 0.00011 0.00018 0.00012 -0.00005 -0.00010 -0.00011 0.00001 0.00011 0.00023 0.00088 0.00093 0.00091 0.00095 0.00100 0.00098 -0.00009 -0.00006 -0.00015 -0.00012 0.00031 0.00031 0.00017 0.00026 0.00026 0.00012 0.00026 0.00027 0.00013 0.00005 0.00009 -0.00008 -0.00005 0.00037 0.00032 0.00052 0.00047 0.00002 -0.00001 0.00000 -0.00004 0.00060 0.00066 0.00063 0.00069 0.00075 0.00081 -0.00001 0.00001 0.00003 0.00005 0.00004 0.00010 -0.00001 0.00005 -0.00004 -0.00001 -0.00006 -0.00004 -0.00001 0.00000 -0.00007 -0.00006 0.00002 0.00004 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00028 0.00003 0.00011 0.00019 0.00005 0.00004 0.00001 -0.00001 0.00002 0.00003 -0.00001 -0.00003 0.00005 0.00008 0.00002 0.00002 0.00019 0.00002 -0.00002 -0.00001 0.00004 0.00004 0.00002 0.00000 0.00001 0.00001 0.00002 0.00004 0.00001 0.00001 0.00027 -0.00009 -0.00006 -0.00011 -0.00002 0.00000 0.00001 -0.00006 0.00012 -0.00004 -0.00001 -0.00001 0.00000 0.00010 -0.00010 0.00000 0.00004 0.00004 -0.00008 -0.00004 0.00006 -0.00002 -0.00002 -0.00009 0.00014 -0.00009 0.00004 0.00001 0.00003 -0.00009 0.00006 -0.00004 -0.00004 0.00008 -0.00004 -0.00016 0.00019 0.00002 0.00007 -0.00009 0.00000 -0.00003 0.00003 -0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00000 0.00015 0.00028 -0.00011 0.00029 -0.00274 -0.00234 -0.00028 -0.00002 0.00234 0.00261 0.00205 0.00208 0.00213 0.00154 0.00157 0.00162 -0.00018 -0.00048 0.00027 -0.00003 0.00079 0.00060 0.00065 0.00068 0.00050 0.00055 0.00069 0.00051 0.00055 0.00016 0.00043 -0.00014 0.00014 0.00109 0.00104 0.00143 0.00137 0.00002 -0.00026 0.00031 0.00004 0.00156 0.00170 0.00175 0.00189 0.00176 0.00189 -0.00001 0.00002 0.00004 0.00007 0.00005 0.00021 0.00000 0.00015 -0.00006 0.00001 -0.00009 -0.00002 -0.00002 0.00004 -0.00018 -0.00012 0.00003 0.00002 -0.00003 -0.00004 0.00001 0.00002 -0.00005 -0.00004 2.65379 1.88227 2.36311 2.64339 2.65564 1.92522 2.84411 2.65612 2.93064 2.09266 2.08505 2.66402 2.77249 2.70939 2.05853 2.05767 2.86512 2.09026 2.09199 2.69324 2.69428 2.66190 2.07003 2.66625 2.07419 2.67554 2.07104 2.67207 2.07112 2.06982 1.90615 1.93349 2.17340 2.17100 2.13291 1.86313 2.28684 1.96672 1.94246 1.90347 1.90197 1.89968 1.84517 1.85506 2.14295 2.28517 1.88535 2.18481 2.21303 1.88769 2.19003 2.20505 1.96309 1.93053 1.94498 1.89329 1.88690 1.84003 2.09848 2.12751 2.05719 2.11221 2.08171 2.08910 2.11252 2.09904 2.07110 2.12815 1.93706 2.21798 2.10312 2.08694 2.09306 2.10146 2.08763 2.09404 2.07981 2.10203 2.10135 0.00355 -3.13850 3.12831 0.01065 -0.11977 3.04576 -0.00885 3.13515 -3.04413 0.09986 -1.40468 0.73794 2.76694 1.70653 -2.43404 -0.40504 -0.00813 3.13250 -3.12287 0.01776 3.13188 -1.03126 1.00966 0.96676 3.08680 -1.15546 -1.03757 1.08247 3.12339 0.00353 -3.10836 -3.14074 0.03056 -2.84293 0.29872 0.30172 -2.83982 0.00287 3.11443 -3.13774 -0.02617 3.12186 -0.02023 0.98072 -2.16137 -1.00636 2.13474 -3.14006 0.02144 0.00149 -3.12020 -3.13307 0.04395 0.00857 -3.09759 -0.00991 -3.14005 3.11170 -0.01844 -0.01030 -3.13939 3.09642 -0.03268 0.00823 -3.13498 3.13832 -0.00488 0.00178 -3.13820 3.13083 -0.00915 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000139 0.000018 0.006978 0.001823 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.197354e-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 1 1 2 3 3 3 4 4 5 5 5 6 6 7 7 8 9 9 9 10 10 11 11 12 12 14 14 15 15 16 13 29 13 4 6 19 5 7 9 17 18 8 10 8 20 21 13 22 23 11 12 14 24 15 25 16 26 16 27 28 1.4045 0.996 1.2504 1.3987 1.4053 1.0188 1.505 1.4056 1.5508 1.1074 1.1034 1.4098 1.4671 1.4337 1.0893 1.0889 1.5161 1.1061 1.107 1.4252 1.4257 1.4086 1.0954 1.4109 1.0976 1.4158 1.0959 1.414 1.096 1.0953 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 4 4 6 3 3 5 4 4 4 9 9 17 3 3 8 4 4 8 6 6 7 5 5 5 13 13 22 6 6 11 10 10 14 10 10 15 1 1 2 11 11 16 12 12 16 14 14 15 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 29 6 19 19 5 7 7 9 17 18 17 18 18 8 10 10 8 20 20 7 21 21 13 22 23 22 23 23 11 12 12 14 24 24 15 25 25 2 9 9 16 26 26 16 27 27 15 28 28 109.199 110.7862 124.5299 124.3953 122.2079 106.7497 131.0254 112.688 111.2879 109.0629 108.9753 108.8445 105.7201 106.2815 122.7878 130.9305 108.0204 125.178 126.8016 108.159 125.4759 126.3413 112.4776 110.6162 111.4311 108.4824 108.1094 105.4252 120.2327 121.9028 117.8646 121.0231 119.2753 119.6918 121.0404 120.2754 118.6541 121.933 110.9812 127.0857 120.4999 119.5746 119.9223 120.4049 119.613 119.9783 119.1629 120.4382 120.3988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 29 29 6 6 19 19 4 4 19 19 3 3 3 7 7 7 3 3 5 5 4 4 4 17 17 17 18 18 18 3 3 10 10 3 3 8 8 4 4 20 20 5 5 22 22 23 23 6 6 12 12 6 6 11 11 10 10 24 24 10 10 25 25 11 11 26 26 12 12 27 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 13 13 4 4 4 4 6 6 6 6 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 10 10 10 10 8 8 8 8 13 13 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 2 9 5 7 5 7 8 10 8 10 9 17 18 9 17 18 8 20 8 20 13 22 23 13 22 23 13 22 23 7 21 7 21 11 12 11 12 6 21 6 21 1 2 1 2 1 2 14 24 14 24 15 25 15 25 16 26 16 26 16 27 16 27 15 28 15 28 14 28 14 0.1949 -179.8391 179.2449 0.5937 -6.7053 174.6434 -0.4907 179.6316 -174.5501 5.5722 -80.5994 42.1616 158.4119 97.6886 -139.5504 -23.3001 -0.455 179.5064 -178.9423 1.0191 179.3985 -59.1212 57.8122 55.352 176.8323 -66.2343 -59.4881 61.9922 178.9255 0.193 -178.1208 -179.9431 1.7431 -162.9499 17.056 17.2054 -162.7886 0.1636 178.4589 -179.7971 -1.5018 178.7799 -1.2563 56.0909 -123.9453 -57.761 122.2029 -179.9114 1.2274 0.0829 -178.7783 -179.5148 2.5066 0.4911 -177.4875 -0.5646 -179.9117 178.2919 -1.0552 -0.5887 -179.876 177.4219 -1.8653 0.4694 -179.622 179.8142 -0.2772 0.1017 -179.807 179.3863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.1445999999999 AuxInfo=1/0/N:16,14,15,11,12,7,5,8,9,10,4,6,13,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,16.1/rA:29OO1NC3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s4;s3;s4;s6s7;s5;s6;s10;s10;s1s2s9;s11;s12;s14s15;s5;s5;s3;s7;s8;s9;s9;s11;s12;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.271331 0.000000 5.657008 5.119579 0.000000 4.917662 4.255302 1.370375 0.000000 3.735683 2.785937 2.480993 1.474581 0.000000 6.813708 6.379468 1.370559 2.239422 3.639957 0.000000 5.804876 5.243727 2.220766 1.377492 2.593598 2.251625 0.000000 6.911576 6.464418 2.220775 2.251756 3.705876 1.377257 1.416861 0.000000 2.389565 2.415607 3.361550 2.532870 1.540137 4.482045 3.479252 4.555908 0.000000 7.925714 7.574406 2.461333 3.613235 4.923014 1.442678 3.671771 2.557040 5.686875 0.000000 9.218014 8.766274 3.669192 4.659411 6.045093 2.458029 4.410021 3.087878 6.921677 1.394922 0.000000 7.899700 7.740806 2.932280 4.251901 5.334370 2.456996 4.642502 3.732782 5.875099 1.394802 2.415942 0.000000 1.355793 1.224335 4.684777 3.852596 2.520524 5.896168 4.815012 5.982385 1.509695 7.077511 8.324146 7.183946 0.000000 10.330302 9.943446 4.838221 5.948850 7.284934 3.736154 5.786799 4.464097 8.102806 2.416127 1.395003 2.789741 9.487354 0.000000 9.173174 9.052226 4.306157 5.635289 6.706817 3.735423 5.965811 4.932187 7.229209 2.416031 2.789781 1.394916 8.504471 2.415975 0.000000 10.310191 10.070594 5.093814 6.356891 7.568826 4.232416 6.446418 5.227073 8.235839 2.789739 2.415974 2.415936 9.566843 1.394779 1.394840 0.000000 3.996529 2.712918 2.636304 2.114602 1.098396 3.940065 3.391131 4.300225 2.166011 5.044302 6.194472 5.293014 2.743272 7.339563 6.596385 7.512488 0.000000 4.010961 2.680911 3.312439 2.103574 1.098353 4.304165 2.789231 4.086696 2.163561 5.661611 6.647041 6.237775 2.731200 7.947916 7.608853 8.367945 1.748106 0.000000 5.581766 5.045162 1.011069 2.115322 2.745609 2.126438 3.192969 3.197541 3.492363 2.757080 4.051908 2.768810 4.653635 5.029841 4.067784 5.036117 2.532358 3.698189 0.000000 5.877626 5.303909 3.265399 2.193129 2.983525 3.298998 1.081252 2.238854 3.735963 4.688805 5.301792 5.700748 4.921360 6.689437 7.009804 7.433730 3.913601 2.815427 4.202744 0.000000 7.836726 7.445047 3.268300 3.297054 4.720746 2.199275 2.233118 1.081662 5.520346 2.958538 3.033823 4.241718 6.948981 4.346984 5.261579 5.304222 5.356280 4.995663 4.213405 2.703235 0.000000 2.658626 3.098356 3.774899 2.790012 2.174072 4.652658 3.322214 4.450702 1.095742 5.921226 7.077535 6.236780 2.125742 8.304190 7.600294 8.531913 3.074392 2.518848 4.130323 3.347317 5.285268 0.000000 2.624851 3.111390 3.195235 2.804971 2.171623 4.323161 3.859209 4.662667 1.095892 5.334689 6.658280 5.284722 2.127554 7.725030 6.578046 7.690454 2.511295 3.070676 3.114816 4.335101 5.645807 1.781940 0.000000 9.489377 8.919606 3.987678 4.719895 6.148863 2.705411 4.197935 2.856354 7.129976 2.171434 1.087162 3.411400 8.532490 2.138346 3.876634 3.390418 6.395503 6.589219 4.558757 4.941470 2.521743 7.193443 7.024733 0.000000 7.048075 7.027059 2.692001 3.980299 4.839475 2.709686 4.630598 4.007978 5.186646 2.174820 3.413503 1.087084 6.420040 3.876326 2.134340 3.387780 4.741760 5.839351 2.275056 5.686221 4.701817 5.631826 4.471185 4.330869 0.000000 11.321555 10.873979 5.777807 6.807185 8.176897 4.610153 6.507332 5.145335 9.054803 3.400431 2.154368 3.875822 10.448425 1.086081 3.400108 2.153925 8.254683 8.764818 6.030858 7.330150 4.843806 9.212890 8.731983 2.456084 4.962366 0.000000 9.383074 9.389028 4.973607 6.315351 7.244792 4.609213 6.788715 5.856049 7.626994 3.400374 3.875830 2.154411 8.816331 3.399985 1.086052 2.153821 7.052647 8.213123 4.562479 7.844355 6.251652 8.059866 6.860804 4.962659 2.450290 4.296725 0.000000 11.288836 11.080390 6.156298 7.434358 8.623500 5.318530 7.529666 6.294708 9.265785 3.875853 3.400241 3.400170 10.576625 2.154032 2.154046 1.086114 8.527263 9.434775 6.040476 8.510270 6.315834 9.575616 8.677448 4.283039 4.279392 2.480690 2.480468 0.000000 0.980954 2.396740 6.501897 5.748355 4.464197 7.702085 6.656129 7.805787 3.259908 8.813803 10.108418 8.765547 1.947806 11.217345 10.024062 11.179298 4.600083 4.613389 6.374573 6.682023 8.740370 3.563776 3.533089 10.375107 7.893932 12.211219 10.199998 12.149001 0.000000 1.4857837 0.1920726 0.1769644 -9.91884 -9.91830 -9.91192 -9.90690 -9.90162 -9.90095 -9.89990 -9.89754 -9.89712 -9.87800 -9.87770 -1.04281 -0.95559 -0.91245 -0.78746 -0.74220 -0.71255 -0.70473 -0.67895 -0.66220 -0.61150 -0.56278 -0.55431 -0.54219 -0.53770 -0.51222 -0.48345 -0.45825 -0.44643 -0.42947 -0.41976 -0.40877 -0.40222 -0.38981 -0.38454 -0.38096 -0.37483 -0.36409 -0.35143 -0.34558 -0.33701 -0.32826 -0.32159 -0.31080 -0.30333 -0.30011 -0.28638 -0.24141 -0.23686 -0.22835 -0.21640 -0.17003 -0.04546 -0.04284 -0.03498 0.01866 0.03877 0.05200 0.05401 0.08775 0.10369 0.11045 0.11794 0.12952 0.13173 0.13739 0.14370 0.14983 0.15314 0.16960 0.17380 0.17523 0.18014 0.18864 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0.84410 0.10003 0.15331 0.25120 1.17423 0.81415 0.73210 0.61101 0.85509 0.92813 0.91534 0.10587 0.19709 0.14735 1.17428 0.81379 0.75738 0.41215 0.92918 0.93332 0.78316 -0.12968 -0.22490 0.20542 1.17433 0.81398 0.75143 0.54307 0.92273 0.94590 0.77109 0.04806 0.20577 0.23474 1.17431 0.81399 0.74836 0.52994 0.93463 0.92571 0.78483 0.17810 0.08353 0.25467 1.17460 0.81400 0.81100 0.19884 0.89113 0.74239 0.82550 0.12927 0.15159 0.08810 1.17438 0.81409 0.75530 0.51155 0.93987 0.92961 0.75458 0.10919 0.01176 0.24329 1.17438 0.81409 0.75513 0.51367 0.92312 0.94477 0.75639 -0.03110 0.15875 0.24012 1.17437 0.81414 0.75468 0.50812 0.93788 0.92262 0.76836 0.12244 0.00561 0.24111 0.51458 0.25787 0.51236 0.23006 0.49818 0.18939 0.51817 0.22769 0.51795 0.23046 0.50988 0.22153 0.51180 0.23802 0.51990 0.23340 0.52260 0.25545 0.52092 0.24825 0.52131 0.24944 0.52054 0.24657 0.47762 0.14310 0.3492 -1.7868 0.6618 1.9371 -83.2549 -84.5766 -102.0792 -4.4781 7.6721 2.5081 6.7153 5.3937 -12.1090 -4.4781 7.6721 2.5081 16.6210 -4.8431 -3.3755 -0.7265 -31.9394 42.9415 -9.0096 3.9055 3.4783 3.1661 -5481.5781 -802.6690 -257.4490 -293.5133 309.9730 1.6588 14.7463 -7.7862 1.1848 -1054.7710 -1315.9333 -198.0631 -8.5976 -12.0268 7.8349 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 0 202.1445999999999 AuxInfo=1/0/N:16,14,15,11,12,7,5,8,9,10,4,6,13,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,16.1/rA:29OO1NC3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s4;s3;s4;s6s7;s5;s6;s10;s10;s1s2s9;s11;s12;s14s15;s5;s5;s3;s7;s8;s9;s9;s11;s12;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322493 0.000000 5.620935 5.241041 0.000000 4.950781 4.390184 1.398721 0.000000 3.788455 2.896043 2.542747 1.505031 0.000000 6.817731 6.551729 1.405278 2.307885 3.739169 0.000000 5.903266 5.434417 2.250601 1.405567 2.649119 2.302766 0.000000 6.965000 6.650409 2.252343 2.297374 3.780468 1.409756 1.433703 0.000000 2.407442 2.479582 3.318106 2.543752 1.550814 4.500511 3.568348 4.615189 0.000000 7.901632 7.747425 2.521934 3.704869 5.045846 1.467109 3.747540 2.617220 5.698879 0.000000 9.217834 9.024322 3.790876 4.796808 6.229004 2.507835 4.494731 3.131551 6.967428 1.425205 0.000000 7.894360 7.883071 3.002738 4.372993 5.471041 2.529026 4.780392 3.866268 5.916630 1.425734 2.441995 0.000000 1.404472 1.250444 4.679459 3.889735 2.549749 5.943568 4.921290 6.063951 1.516054 7.114900 8.413014 7.224095 0.000000 10.323923 10.204529 4.974516 6.101406 7.484384 3.804660 5.890231 4.533628 8.155193 2.466712 1.408599 2.818043 9.577746 0.000000 9.166594 9.212701 4.405556 5.776272 6.868287 3.821064 6.113488 5.071660 7.282005 2.469397 2.819861 1.410915 8.555805 2.440280 0.000000 10.312663 10.299302 5.233320 6.523912 7.770579 4.328741 6.591138 5.351903 8.303423 2.861735 2.452164 2.451402 9.652259 1.415827 1.413975 0.000000 4.067845 2.775276 2.773280 2.168305 1.107373 4.094383 3.444025 4.398912 2.179018 5.239447 6.471126 5.483758 2.755659 7.639230 6.823402 7.801535 0.000000 4.073327 2.842978 3.405919 2.137116 1.103367 4.425213 2.820219 4.156027 2.174358 5.816822 6.875997 6.400243 2.784198 8.193833 7.800289 8.609341 1.762322 0.000000 5.539685 5.148909 1.018763 2.147031 2.814677 2.151779 3.230440 3.232363 3.439733 2.804656 4.178687 2.796749 4.635425 5.173803 4.139907 5.168888 2.695470 3.808502 0.000000 6.040471 5.518018 3.302569 2.219556 3.031011 3.357178 1.089317 2.261248 3.878343 4.771589 5.383205 5.853656 5.076343 6.789401 7.170712 7.583019 3.932129 2.810032 4.248266 0.000000 7.899925 7.644664 3.305949 3.349430 4.801120 2.225931 2.256397 1.088862 5.595226 3.011176 3.031102 4.382639 7.045030 4.378867 5.405964 5.414872 5.456547 5.066289 4.253414 2.731607 0.000000 2.626824 3.183155 3.710481 2.806908 2.199197 4.649202 3.436060 4.510421 1.106103 5.898921 7.067019 6.259962 2.141283 8.294624 7.623988 8.550252 3.102415 2.534082 4.057216 3.551034 5.364647 0.000000 2.634131 3.170941 3.106425 2.809971 2.210239 4.294899 3.938354 4.698236 1.107043 5.286273 6.630361 5.274000 2.137131 7.702447 6.576099 7.690830 2.578715 3.106130 3.008657 4.473225 5.695849 1.760794 0.000000 9.477391 9.191508 4.091363 4.830235 6.316519 2.717651 4.229548 2.822954 7.156976 2.181274 1.095400 3.436872 8.617503 2.170860 3.915048 3.441228 6.660623 6.808536 4.679356 4.963382 2.398989 7.157266 6.976061 0.000000 7.035453 7.100934 2.712335 4.074518 4.934857 2.770876 4.771863 4.151271 5.215928 2.194397 3.445224 1.097610 6.426819 3.914848 2.163477 3.435038 4.866549 5.951878 2.213708 5.850653 4.865362 5.663421 4.464199 4.356951 0.000000 11.315119 11.165936 5.925698 6.964232 8.389609 4.676713 6.597313 5.193383 9.109992 3.454340 2.170040 3.913963 10.551761 1.095938 3.435554 2.180289 8.578306 9.029295 6.196495 7.409908 4.837025 9.194989 8.708231 2.492158 5.010753 0.000000 9.370217 9.506713 5.060385 6.450924 7.391504 4.699481 6.948122 6.012786 7.677952 3.457092 3.915811 2.172571 8.849144 3.436249 1.095981 2.179260 7.252309 8.385616 4.610499 8.022356 6.423773 8.091687 6.866714 5.011019 2.479026 4.345543 0.000000 11.291758 11.315415 6.306352 7.611312 8.836415 5.424020 7.683038 6.427877 9.340495 3.957029 3.445234 3.444869 10.667215 2.185288 2.183197 1.095295 8.830887 9.688786 6.186028 8.667750 6.434763 9.597457 8.685236 4.345638 4.337015 2.517405 2.515862 0.000000 0.996039 2.396451 6.487905 5.790412 4.513845 7.728121 6.760953 7.873904 3.275142 8.815347 10.144106 8.775062 1.970963 11.247039 10.034200 11.208952 4.660166 4.676933 6.354843 6.843806 8.818465 3.544125 3.548810 10.404469 7.885222 12.246392 10.195729 12.179088 0.000000 1.3689141 0.1880870 0.1719622 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= 180 180 180 180 180 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 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= 38601 LenC2= 6499 LenP2D= 21562. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 9.28D-04 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= 180 180 180 180 180 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -707.138149478637 -707.157273303824 -0.019123825187 -707.364252212196 -0.206978908373 -706.626303203522 0.737949008674 -707.396429142946 -0.770125939424 -707.469026578685 -0.072597435739 -707.470450806203 -0.001424227518 -707.470539928029 -0.000089121825 -707.470563435043 -0.000023507014 -707.470641498547 -0.000078063504 -707.470641623281 -0.000000124733 -707.470641788702 -0.000000165422 -707.470641865784 -0.000000077082 -707.470641883624 -0.000000017840 -707.470641884786 -0.000000001162 -707.470641884823 -0.000000000037 -707.470641884847 -0.000000000024 -707.470641885 17 7.051136865315e+02 -3.601532458740e+03 1.212992532270e+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= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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. 1.37397583e-01 -7.02966347e-01 2.60366283e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003951701 -0.012865848 0.028853497 0.021389585 0.007944093 -0.039549914 0.005125767 -0.014252226 -0.002610489 0.019552051 -0.004596548 -0.003150839 0.011914974 0.001785261 -0.006772952 -0.022196424 -0.006092325 -0.000352107 0.003775176 0.018691582 0.007902316 -0.002713350 0.022311039 0.007095874 -0.000347582 0.000857471 -0.002137427 0.014400372 0.007123517 0.001062920 -0.014581161 0.010629758 0.000033923 -0.002437870 -0.017263925 -0.001512393 -0.028681750 0.005500806 0.008338665 -0.005898492 0.007442048 0.000176825 0.000607481 -0.010228516 -0.000208126 -0.014073032 -0.007559410 -0.000454310 0.002292103 -0.003847882 -0.004859232 0.003546921 0.001647513 -0.001052081 -0.001447361 -0.005186183 -0.003800630 0.003591087 0.003987401 0.000844912 -0.003932727 0.001991617 0.002332217 -0.001723648 0.000801644 0.007280638 -0.002142508 -0.004240901 0.006737478 0.004447015 0.004911013 -0.000903912 0.006750988 -0.001385128 0.002265916 -0.005342603 0.003794988 -0.000852296 -0.000585182 -0.006704057 0.000641461 -0.005982561 -0.002988535 -0.000257905 0.010741034 -0.002208265 -0.005092031 0.039549914 0.009814569 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -707.484179424090 -707.484241830059 -0.000062405969 -707.484241894224 -0.000000064165 -707.484242007119 -0.000000112895 -707.484242188402 -0.000000181283 -707.484242197399 -0.000000008997 -707.484242197806 -0.000000000407 -707.484242197869 -0.000000000063 -707.484242197869 0.000000000000 -707.484242198 9 7.039878586975e+02 -3.567667517744e+03 1.196697359722e+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= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 1.13238 0.85936 0.95538 0.88947 1.06597 1.20013 1.17545 0.28014 0.44424 0.41105 1.13255 0.85916 0.97819 0.85418 1.21486 1.08208 1.07648 0.37668 0.39053 0.26693 1.15916 0.83108 0.82761 0.75337 0.98605 1.01302 1.11363 0.15539 0.23381 0.41719 1.17436 0.81415 0.75514 0.32528 0.85174 0.86109 0.85409 -0.14106 -0.05913 0.17618 1.17422 0.81422 0.71871 0.67548 0.87656 0.92390 0.88903 0.12192 0.23266 0.13238 1.17431 0.81404 0.75588 0.32604 0.84301 0.89207 0.85856 -0.09713 -0.02796 0.18729 1.17433 0.81418 0.74416 0.54247 0.89901 0.90910 0.82672 0.09914 0.16927 0.25545 1.17431 0.81418 0.74497 0.52768 0.90553 0.89987 0.82929 0.09272 0.13641 0.26059 1.17426 0.81417 0.72989 0.62689 0.85084 0.91947 0.91284 0.10576 0.18569 0.14824 1.17435 0.81386 0.75387 0.45967 0.91085 0.91906 0.77523 -0.13729 -0.23153 0.21654 1.17437 0.81402 0.75045 0.56134 0.91115 0.93789 0.76608 0.04179 0.18660 0.24611 1.17436 0.81405 0.74759 0.54244 0.92613 0.91105 0.78021 0.16049 0.06907 0.26773 1.17472 0.81397 0.81266 0.23718 0.88510 0.72760 0.79773 0.12829 0.15800 0.07517 1.17442 0.81412 0.75454 0.52744 0.93244 0.92053 0.75062 0.10630 0.00681 0.24784 1.17442 0.81413 0.75461 0.52845 0.91255 0.93810 0.75229 -0.03035 0.15162 0.24540 1.17441 0.81418 0.75416 0.52606 0.92992 0.91217 0.76260 0.11515 0.01129 0.24957 0.50948 0.25870 0.51022 0.23626 0.49555 0.19675 0.51427 0.23591 0.51483 0.24479 0.50460 0.22353 0.50632 0.24116 0.51697 0.25173 0.51884 0.27985 0.51628 0.25941 0.51654 0.26024 0.51586 0.25522 0.47287 0.15011 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 O O N C C C C C C C C C C C C C H H H H H H H H H H H H H -0.413563 -0.231630 -0.490316 0.388169 -0.559079 0.273899 -0.433828 -0.385549 -0.468055 0.345384 -0.389810 -0.393131 0.189571 -0.235042 -0.241213 -0.249523 0.231825 0.253522 0.307696 0.249817 0.240375 0.271877 0.252513 0.231298 0.201311 0.224307 0.223224 0.228922 0.377028 0.00000 4.14186445e-02 -5.79900085e-01 2.75944968e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1053 -1.4740 0.7014 1.6357 -86.6754 -84.4881 -102.6486 -3.2275 6.9188 2.9738 4.5953 6.7826 -11.3779 -3.2275 6.9188 2.9738 -18.3356 -2.0364 -5.0927 -1.4451 -26.0517 55.2323 -4.8082 3.8014 2.8706 -4.3719 -5840.1019 -865.6104 -258.8340 -249.9871 335.1996 6.2707 29.0051 -10.1610 11.3214 -1084.7992 -1333.5450 -217.5836 -21.1788 -3.9197 7.6354 0 -707.4842422 3.676E-9 3.903E-5 3.4164981,5.042704,-8.4592021,-2.3995469,5.1439332,2.2109382 C01 [X(C13H13N1O2)] 0.0414186 -0.5799001 0.275945 @ -0.000061375 0.000065588 -0.000122001 0.000063481 0.000031601 -0.000121140 -0.000025697 -0.000072175 0.000048110 0.000042897 0.000048906 -0.000004820 0.000010995 -0.000003219 -0.000008759 0.000002317 0.000017236 -0.000007208 0.000003178 -0.000001509 -0.000012094 -0.000017578 0.000012896 0.000002952 -0.000047927 0.000009444 -0.000018520 0.000006265 0.000007075 0.000013590 -0.000018263 0.000006628 0.000001947 -0.000017197 -0.000038512 -0.000006861 0.000017772 -0.000106873 0.000235181 0.000000724 -0.000008486 0.000002313 0.000010347 0.000004584 -0.000001437 -0.000011495 0.000002900 0.000000454 0.000001960 -0.000002157 -0.000004200 0.000003783 -0.000000662 0.000003898 -0.000005839 0.000003213 -0.000042055 -0.000000804 0.000008680 0.000006267 -0.000000303 0.000007016 0.000001655 -0.000002053 0.000006119 0.000006159 0.000003822 -0.000000290 0.000015097 0.000009601 0.000007126 0.000000055 0.000014040 0.000007635 0.000001972 -0.000003449 0.000007300 0.000000464 0.000002701 -0.000007143 -0.000000371 -0.000005054 -0.000002527 0.000000298 0.000023150 -0.000010394 0.000009056 202.1445999999999 AuxInfo=1/0/N:16,14,15,11,12,7,5,8,9,10,4,6,13,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,16.1/rA:29OO1NC3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s4;s3;s4;s6s7;s5;s6;s10;s10;s1s2s9;s11;s12;s14s15;s5;s5;s3;s7;s8;s9;s9;s11;s12;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000096467 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C13H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1445999999999 0 1 AuxInfo=1/0/N:16,14,15,11,12,7,5,8,9,10,4,6,13,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,16.1/rA:29OO1NC3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s4;s3;s4;s6s7;s5;s6;s10;s10;s1s2s9;s11;s12;s14s15;s5;s5;s3;s7;s8;s9;s9;s11;s12;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25379.inp" -scrdir="/scratch/" chk=000096467-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 000096467 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000220 0.000040 0.040472 0.007108 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.539961e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 959.4980410606 186 436 186 57 57 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 0 202.1445999999999 AuxInfo=1/0/N:16,14,15,11,12,7,5,8,9,10,4,6,13,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,16.1/rA:29OO1NC3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s4;s3;s4;s6s7;s5;s6;s10;s10;s1s2s9;s11;s12;s14s15;s5;s5;s3;s7;s8;s9;s9;s11;s12;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322493 0.000000 5.620935 5.241041 0.000000 4.950781 4.390184 1.398721 0.000000 3.788454 2.896043 2.542748 1.505032 0.000000 6.817731 6.551729 1.405278 2.307885 3.739170 0.000000 5.903266 5.434417 2.250601 1.405567 2.649120 2.302766 0.000000 6.965000 6.650408 2.252343 2.297373 3.780468 1.409756 1.433702 0.000000 2.407441 2.479582 3.318106 2.543752 1.550814 4.500511 3.568349 4.615189 0.000000 7.901631 7.747425 2.521934 3.704868 5.045846 1.467108 3.747540 2.617220 5.698879 0.000000 9.217834 9.024321 3.790876 4.796807 6.229004 2.507835 4.494730 3.131552 6.967429 1.425205 0.000000 7.894360 7.883071 3.002738 4.372992 5.471041 2.529026 4.780392 3.866268 5.916630 1.425734 2.441994 0.000000 1.404473 1.250443 4.679459 3.889735 2.549748 5.943569 4.921291 6.063951 1.516054 7.114900 8.413014 7.224096 0.000000 10.323922 10.204529 4.974516 6.101405 7.484384 3.804660 5.890231 4.533628 8.155194 2.466712 1.408599 2.818043 9.577747 0.000000 9.166593 9.212701 4.405556 5.776271 6.868287 3.821064 6.113488 5.071660 7.282005 2.469397 2.819861 1.410915 8.555804 2.440281 0.000000 10.312663 10.299302 5.233321 6.523912 7.770580 4.328741 6.591138 5.351904 8.303423 2.861736 2.452165 2.451402 9.652259 1.415828 1.413976 0.000000 4.067845 2.775277 2.773280 2.168305 1.107373 4.094383 3.444025 4.398912 2.179018 5.239446 6.471126 5.483757 2.755659 7.639230 6.823401 7.801535 0.000000 4.073327 2.842978 3.405919 2.137116 1.103367 4.425213 2.820220 4.156027 2.174357 5.816822 6.875997 6.400243 2.784198 8.193833 7.800289 8.609342 1.762323 0.000000 5.539685 5.148908 1.018763 2.147031 2.814677 2.151779 3.230440 3.232363 3.439733 2.804656 4.178688 2.796749 4.635425 5.173804 4.139906 5.168888 2.695470 3.808502 0.000000 6.040471 5.518018 3.302570 2.219557 3.031012 3.357179 1.089317 2.261247 3.878343 4.771589 5.383204 5.853656 5.076343 6.789400 7.170711 7.583019 3.932130 2.810032 4.248267 0.000000 7.899925 7.644664 3.305951 3.349430 4.801121 2.225932 2.256397 1.088863 5.595227 3.011177 3.031102 4.382640 7.045031 4.378867 5.405964 5.414873 5.456548 5.066289 4.253415 2.731607 0.000000 2.626823 3.183154 3.710482 2.806908 2.199197 4.649203 3.436061 4.510422 1.106103 5.898922 7.067019 6.259962 2.141282 8.294624 7.623988 8.550252 3.102416 2.534082 4.057216 3.551035 5.364648 0.000000 2.634130 3.170940 3.106425 2.809972 2.210239 4.294899 3.938354 4.698236 1.107043 5.286273 6.630362 5.274001 2.137131 7.702447 6.576099 7.690831 2.578715 3.106130 3.008658 4.473226 5.695850 1.760793 0.000000 9.477391 9.191508 4.091363 4.830235 6.316520 2.717651 4.229548 2.822955 7.156977 2.181274 1.095400 3.436872 8.617503 2.170860 3.915048 3.441228 6.660623 6.808536 4.679357 4.963381 2.398989 7.157266 6.976062 0.000000 7.035453 7.100934 2.712335 4.074517 4.934858 2.770876 4.771863 4.151272 5.215928 2.194397 3.445224 1.097610 6.426819 3.914849 2.163477 3.435038 4.866549 5.951878 2.213708 5.850653 4.865363 5.663421 4.464199 4.356951 0.000000 11.315118 11.165936 5.925699 6.964232 8.389609 4.676713 6.597313 5.193383 9.109993 3.454340 2.170041 3.913963 10.551761 1.095938 3.435555 2.180289 8.578306 9.029295 6.196496 7.409908 4.837025 9.194990 8.708231 2.492159 5.010753 0.000000 9.370217 9.506714 5.060385 6.450924 7.391504 4.699481 6.948122 6.012787 7.677953 3.457093 3.915811 2.172571 8.849145 3.436249 1.095981 2.179260 7.252308 8.385616 4.610500 8.022356 6.423773 8.091687 6.866715 5.011019 2.479027 4.345543 0.000000 11.291757 11.315414 6.306351 7.611311 8.836415 5.424020 7.683037 6.427877 9.340495 3.957029 3.445234 3.444868 10.667215 2.185288 2.183197 1.095294 8.830886 9.688785 6.186028 8.667749 6.434762 9.597457 8.685236 4.345638 4.337015 2.517404 2.515862 0.000000 0.996039 2.396451 6.487904 5.790412 4.513845 7.728121 6.760953 7.873904 3.275142 8.815346 10.144105 8.775061 1.970963 11.247039 10.034199 11.208952 4.660166 4.676933 6.354842 6.843807 8.818465 3.544125 3.548810 10.404469 7.885221 12.246392 10.195729 12.179088 0.000000 C13H13NO2 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 0 202.1445999999999 AuxInfo=1/0/N:16,14,15,11,12,7,5,8,9,10,4,6,13,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,16.1/rA:29OO1NC3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s4;s3;s4;s6s7;s5;s6;s10;s10;s1s2s9;s11;s12;s14s15;s5;s5;s3;s7;s8;s9;s9;s11;s12;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3689140 0.1880870 0.1719622 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= 38601 LenC2= 6499 LenP2D= 21562. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 9.28D-04 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= 180 180 180 180 180 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -707.171598156005 -707.160113660858 0.011484495148 -707.369835382339 -0.209721721481 -707.102686218296 0.267149164043 -707.455390822875 -0.352704604579 -707.481858143642 -0.026467320767 -707.484228873125 -0.002370729482 -707.484327412943 -0.000098539819 -707.484335094970 -0.000007682027 -707.484337553137 -0.000002458167 -707.484242473177 0.000095079960 -707.484242699567 -0.000000226390 -707.484242645755 0.000000053812 -707.484242786255 -0.000000140500 -707.484242794968 -0.000000008713 -707.484242795513 -0.000000000545 -707.484242795557 -0.000000000044 -707.484242795577 -0.000000000020 -707.484242796 18 7.039878490765e+02 -3.567667466618e+03 1.196697333685e+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= 939524096 MDV= 788167025 LenX= 788167025 LenY= 788131988 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= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510331. 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= 8.17D-15 1.11D-09 XBig12= 5.67D+02 1.86D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.17D-15 1.11D-09 XBig12= 1.07D+02 3.01D+00. 87 vectors produced by pass 2 Test12= 8.17D-15 1.11D-09 XBig12= 4.93D-01 7.88D-02. 87 vectors produced by pass 3 Test12= 8.17D-15 1.11D-09 XBig12= 1.91D-04 1.26D-03. 62 vectors produced by pass 4 Test12= 8.17D-15 1.11D-09 XBig12= 3.37D-08 2.52D-05. 5 vectors produced by pass 5 Test12= 8.17D-15 1.11D-09 XBig12= 2.64D-12 1.70D-07. 3 vectors produced by pass 6 Test12= 8.17D-15 1.11D-09 XBig12= 8.07D-16 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 418 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.585 -20.511 152.130 -6.774 -6.128 85.729 422.018 -48.518 314.335 -22.694 -17.990 156.422 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1433.700S 2017-06-29T08:22:21.000+02:00 -18.81701 -18.77571 -14.04326 -10.04620 -9.93475 -9.93175 -9.92780 -9.92286 -9.91825 -9.90832 -9.90778 -9.90607 -9.90394 -9.90375 -9.88920 -9.88894 -1.02348 -0.94391 -0.89735 -0.77761 -0.74057 -0.70718 -0.69956 -0.67440 -0.65837 -0.60816 -0.55454 -0.55053 -0.53812 -0.53465 -0.50886 -0.48107 -0.45753 -0.44024 -0.43123 -0.41942 -0.40641 -0.39928 -0.38749 -0.38077 -0.37801 -0.37153 -0.36381 -0.34981 -0.34749 -0.34104 -0.32990 -0.32024 -0.31401 -0.30743 -0.29932 -0.28367 -0.24395 -0.23995 -0.22725 -0.21725 -0.17156 -0.05926 -0.05319 -0.03823 0.01049 0.03467 0.04307 0.04676 0.08212 0.10106 0.10790 0.11280 0.12157 0.12703 0.13247 0.13758 0.13990 0.14432 0.14749 0.16235 0.16585 0.17165 0.17835 0.19757 0.20078 0.20529 0.21559 0.22062 0.23046 0.24468 0.25268 0.26255 0.26855 0.27521 0.28152 0.29234 0.30063 0.30753 0.31431 0.32600 0.33165 0.33940 0.34657 0.35734 0.36197 0.36961 0.37332 0.37852 0.38057 0.38634 0.39464 0.40373 0.40555 0.41429 0.41660 0.42991 0.43720 0.44507 0.46086 0.46814 0.47282 0.48085 0.48709 0.49278 0.51676 0.55305 0.56214 0.57872 0.58749 0.59901 0.61076 0.62379 0.62620 0.63911 0.65852 0.66922 0.67874 0.69396 0.70952 0.73955 0.74681 0.78745 0.79787 0.80297 0.82900 0.86325 0.88010 0.89885 0.91481 0.93290 0.94024 0.96277 0.96714 0.98700 0.99883 1.01696 1.03728 1.05201 1.06351 1.10097 1.13600 1.14398 1.17317 1.18458 1.22458 1.27405 1.28728 1.30867 1.39283 1.41017 1.47972 1.48525 1.55586 1.66645 22.30608 22.36575 22.46841 22.50199 22.55367 22.57585 22.60758 22.62856 22.66047 22.68293 22.71053 22.75981 22.78216 31.51065 41.44525 41.51376 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 O O N C C C C C C C C C C C C C H H H H H H H H H H H H H -0.413562 -0.231627 -0.490328 0.388203 -0.559108 0.273889 -0.433838 -0.385564 -0.468057 0.345355 -0.389811 -0.393065 0.189562 -0.235034 -0.241191 -0.249539 0.231829 0.253536 0.307692 0.249816 0.240382 0.271879 0.252523 0.231290 0.201295 0.224301 0.223216 0.228927 0.377030 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 N C C C C C C C C C C C C C -0.036532 -0.231627 -0.182636 0.388203 -0.073742 0.273889 -0.184022 -0.145182 0.056344 0.345355 -0.158521 -0.191771 0.189562 -0.010733 -0.017975 -0.020612 0.00000 -4.99759582e-02 -5.86962247e-01 -2.59082910e-01 2.49585486e+02 -2.05105435e+01 1.52130453e+02 -6.77418025e+00 -6.12845262e+00 8.57286484e+01 -10.0999 -0.0008 -0.0004 -0.0004 1.4457 6.2039 11.7621 23.5472 31.1814 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 10.9248 23.4459 31.1675 69.6724 70.5888 101.8245 126.9039 178.9490 232.5202 303.1185 311.8827 356.8027 402.5643 431.0262 454.4733 501.1537 504.8984 564.6164 576.5211 615.7534 638.8741 639.3894 661.1545 670.0355 695.1910 724.1107 764.2973 768.1509 785.4492 838.0891 854.0297 877.9763 905.1757 920.1130 968.5654 982.6438 985.7257 989.5093 993.0518 1019.6269 1024.3829 1052.4885 1064.8879 1074.3671 1083.3331 1144.9209 1172.5923 1193.6274 1221.0493 1238.9182 1251.3683 1278.6578 1301.9193 1312.7194 1326.7571 1366.0780 1368.2293 1392.8172 1418.1830 1438.5044 1443.3914 1466.5230 1469.0975 1524.2922 1575.3799 1590.3059 1618.4741 1666.3787 2996.3074 3005.0500 3049.7146 3076.8774 3109.9046 3126.0261 3137.8974 3149.3991 3165.3440 3204.2495 3225.0285 3510.1592 3592.4019 9.1851 4.7676 4.7047 2.7509 2.8967 4.6634 3.8756 7.6356 4.3718 3.4784 5.0101 5.7623 2.8131 4.1895 3.8554 1.8395 3.0163 5.0191 1.2088 6.2175 3.3710 1.3202 3.3959 5.0742 1.8747 4.7082 1.4943 1.4323 1.5580 1.2745 1.4635 3.7393 1.4856 5.7682 1.4170 4.0775 4.4152 1.3327 2.0846 3.5260 2.4330 1.2902 2.2101 2.4314 1.6320 1.2350 1.0536 1.1291 1.7069 1.4411 1.3429 1.3526 1.6965 1.4278 3.8168 1.8356 2.8424 5.0196 3.6619 1.1001 2.4870 1.6446 1.4745 5.9301 5.1268 4.9426 5.9158 8.2658 1.0648 1.0623 1.0964 1.0989 1.0870 1.0856 1.0915 1.0954 1.1014 1.0926 1.1036 1.0640 1.0800 0.0006 0.0015 0.0027 0.0079 0.0085 0.0285 0.0368 0.1441 0.1393 0.1883 0.2871 0.4322 0.2686 0.4586 0.4692 0.2722 0.4530 0.9427 0.2367 1.3889 0.8107 0.3180 0.8746 1.3422 0.5338 1.4545 0.5143 0.4979 0.5663 0.5275 0.6289 1.6983 0.7171 2.8772 0.7832 2.3197 2.5276 0.7688 1.2112 2.1598 1.5043 0.8420 1.4766 1.6535 1.1285 0.9538 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