Gaussian 09 GINC-KIMIK2033 CBGUSER 000274828 EM64L-G09RevD.01 9-Mar-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 166.11249999999995 0 1 AuxInfo=1/0/N:13,9,12,6,7,4,5,10,8,11,3,2,1/E:(4,5)(6,7)/CRV:8.3,9.3,10.3,12.1/rA:30OO1NCCCCC3CC3C3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s8;s1s2s10;s1;s12;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24842.inp" -scrdir="/scratch/" chk=000274828.chk nprocshared=4 mem=7GB #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 000274828 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 16 16 14 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 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 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 1.0078250 1.0078250 0 0 2 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 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 (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 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 12 12 12 13 13 13 11 12 11 4 5 9 6 14 15 7 16 17 8 18 19 8 20 21 10 22 23 24 11 25 13 26 27 28 29 30 1.3841 1.4689 1.2135 1.4996 1.4999 1.4932 1.5383 1.1119 1.1116 1.5371 1.1118 1.1121 1.5061 1.1146 1.1074 1.4981 1.1148 1.114 1.3458 1.1024 1.0998 1.1023 1.4618 1.0975 1.514 1.1032 1.1042 1.0965 1.0991 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A54 A55 11 4 4 5 3 3 3 6 6 14 3 3 3 7 7 16 4 4 4 8 8 18 5 5 5 8 8 20 6 6 7 3 3 3 22 22 23 8 8 11 1 1 2 1 1 1 13 13 26 12 12 12 28 28 29 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 5 9 9 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 8 20 21 20 21 21 7 10 10 22 23 24 23 24 24 11 25 25 2 10 10 13 26 27 26 27 27 28 29 30 29 30 30 116.4769 110.286 110.4121 110.4301 109.3763 108.084 113.195 109.2869 109.7754 107.0279 109.9355 113.0551 107.932 109.671 109.1595 106.9705 111.7784 109.2596 109.4514 108.1029 112.2127 105.819 112.2323 109.4722 109.7814 111.9015 108.2725 104.9059 114.2861 120.3703 125.3223 108.9328 115.1316 108.9886 108.3615 106.7106 108.3927 128.381 120.5563 111.0485 119.7607 112.8078 127.4201 104.0261 107.5002 107.8551 113.7124 113.5627 109.6994 111.1509 111.199 111.6048 107.9033 108.004 106.7794 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 11 11 11 5 5 5 9 9 9 4 4 4 9 9 9 4 4 4 5 5 5 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 18 18 19 19 5 5 20 20 21 21 6 6 7 7 8 8 25 25 1 1 1 26 26 26 27 27 27 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 12 12 12 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 2 10 13 26 27 6 14 15 6 14 15 7 16 17 7 16 17 22 23 24 22 23 24 8 18 19 8 18 19 8 18 19 8 20 21 8 20 21 8 20 21 7 10 7 10 7 10 6 10 6 10 6 10 11 25 11 25 1 2 1 2 28 29 30 28 29 30 28 29 30 -0.1328 -178.9919 175.7021 -63.4082 54.8143 -62.0255 179.0822 60.7184 175.6554 56.763 -61.6007 61.2162 -61.7077 -179.8162 -176.4752 60.6009 -57.5076 -176.9212 61.1569 -60.8485 60.8443 -61.0776 176.9169 54.8764 -64.7303 179.8253 173.02 53.4134 -62.0311 -69.8823 170.5111 55.0666 -53.2617 -178.1473 67.2004 71.6318 -53.2538 -167.9061 -171.4737 63.6407 -51.0116 -48.6689 132.9251 71.6166 -106.7894 -172.0701 9.5239 47.8013 -133.8843 171.3375 -10.3481 -73.5304 104.784 179.5778 -1.9255 1.3586 179.8553 -22.5127 158.7344 158.8743 -19.8786 -177.1847 -56.9464 62.1735 66.1836 -173.5782 -54.4583 -60.2016 60.0366 179.1565 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 180 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 30 30 30 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= 6328 NPrTT= 31699 LenC2= 5858 LenP2D= 19670. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.43D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00291 0.00453 0.00461 0.00539 0.00613 0.00771 0.00798 0.01199 0.01770 0.01904 0.02099 0.02644 0.02928 0.04007 0.04421 0.04590 0.05399 0.05402 0.05533 0.05659 0.05679 0.05812 0.06082 0.06152 0.06397 0.06837 0.07278 0.07873 0.08644 0.08895 0.08952 0.09044 0.09101 0.09938 0.11188 0.12636 0.13507 0.14929 0.15798 0.15945 0.15997 0.16002 0.16008 0.16027 0.16101 0.16351 0.17949 0.21582 0.21956 0.22733 0.24310 0.25400 0.26360 0.27472 0.28002 0.29241 0.30473 0.31068 0.31545 0.31978 0.32132 0.32181 0.32342 0.32370 0.32391 0.32431 0.32473 0.32854 0.32953 0.33232 0.33342 0.33434 0.33445 0.33583 0.33822 0.33954 0.34015 0.34132 0.35812 0.37866 0.46768 0.49789 0.60933 0.91116 RFO step: Lambda=-1.27761540D-07. 1 2 3 0.00222688 0.00000257 0.00000000 0.00000176 0.00000039 0.00000039 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 A50 A51 A52 A53 A54 A55 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 2.65839 2.82407 2.38329 2.79527 2.79833 2.78806 2.93101 2.08997 2.11997 2.93293 2.11950 2.08972 2.87403 2.09443 2.08790 2.86442 2.07623 2.09538 2.59028 2.08789 2.11591 2.08797 2.79300 2.07430 2.88321 2.08837 2.08834 2.08896 2.08574 2.08592 2.01055 1.94617 1.96476 1.96442 1.92872 1.89525 1.95078 1.91151 1.90110 1.87549 1.94233 1.94687 1.89298 1.90039 1.90535 1.87432 1.93387 1.87650 1.91621 1.90411 1.94348 1.88780 1.92878 1.92732 1.87549 1.94567 1.89074 1.89373 1.96888 2.08920 2.22472 1.91383 1.97957 1.91462 1.88399 1.88489 1.88436 2.28835 2.06304 1.93178 2.11982 2.01907 2.14429 1.86425 1.89337 1.89166 1.96479 1.96423 1.88326 1.91569 1.93695 1.93749 1.88990 1.88952 1.89296 0.00503 -3.13407 -3.13335 -1.01120 1.02932 -1.03686 -3.13381 1.08343 3.01915 0.92220 -1.14375 1.03381 -1.09242 3.13001 -3.02202 1.13494 -0.92581 -3.06238 1.11337 -0.99509 1.00331 -1.10412 3.07060 0.96305 -1.11629 3.11702 3.05023 0.97088 -1.07899 -1.18637 3.01748 0.96760 -0.94726 -3.10823 1.11245 1.20574 -0.95523 -3.01773 -3.03614 1.08608 -0.97642 -0.90990 2.20399 1.15273 -2.01656 -3.04809 0.06581 0.89682 -2.21446 3.04717 -0.06411 -1.15354 2.01837 -3.13565 0.01260 -0.02622 3.12202 -0.01441 3.12970 3.12091 -0.01816 -3.13515 -1.04678 1.05981 1.07171 -3.12311 -1.01652 -1.06124 1.02713 3.13372 -0.00002 -0.00001 -0.00009 0.00007 0.00005 0.00004 -0.00005 0.00001 -0.00001 -0.00006 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00007 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 -0.00009 0.00007 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -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 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 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-0.00061 -0.00052 0.00081 0.00082 0.00091 0.00054 0.00048 0.00057 -0.00089 -0.00095 -0.00085 -0.00073 -0.00067 -0.00062 0.00073 0.00079 0.00084 -0.00003 0.00011 0.00013 -0.00010 0.00004 0.00006 0.00019 0.00033 0.00034 0.00032 0.00007 0.00021 0.00010 -0.00014 -0.00001 0.00032 0.00007 0.00021 0.00129 0.00230 0.00130 0.00231 0.00096 0.00197 -0.00149 -0.00259 -0.00113 -0.00223 -0.00163 -0.00273 0.00006 -0.00046 0.00124 0.00071 -0.00021 -0.00033 0.00029 0.00017 0.00075 0.00062 0.00071 0.00069 0.00057 0.00065 0.00079 0.00067 0.00075 -0.00007 -0.00008 -0.00012 0.00022 0.00011 0.00014 -0.00016 0.00004 -0.00005 -0.00019 -0.00003 0.00005 -0.00005 0.00006 0.00001 -0.00002 0.00006 0.00009 -0.00008 -0.00001 -0.00007 -0.00002 -0.00018 -0.00001 -0.00003 -0.00002 -0.00001 -0.00002 -0.00004 -0.00005 0.00007 -0.00008 0.00002 -0.00005 0.00004 0.00008 -0.00002 -0.00007 0.00004 -0.00007 0.00000 -0.00005 0.00008 0.00004 0.00001 -0.00008 0.00009 -0.00001 0.00007 0.00000 -0.00006 -0.00010 0.00022 -0.00005 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-0.00388 -0.00151 -0.00348 -0.00220 -0.00417 -0.00112 -0.00109 0.00098 0.00100 0.00121 0.00104 0.00118 0.00101 0.00058 0.00043 0.00053 0.00061 0.00046 0.00057 0.00058 0.00042 0.00053 2.65859 2.82404 2.38319 2.79575 2.79873 2.78845 2.93063 2.08996 2.11996 2.93256 2.11951 2.08971 2.87415 2.09450 2.08789 2.86448 2.07625 2.09549 2.59026 2.08784 2.11588 2.08791 2.79285 2.07428 2.88326 2.08836 2.08834 2.08895 2.08571 2.08586 2.01044 1.94558 1.96432 1.96390 1.92869 1.89529 1.95048 1.91148 1.90141 1.87551 1.94243 1.94651 1.89300 1.90059 1.90536 1.87435 1.93442 1.87643 1.91639 1.90380 1.94324 1.88768 1.92943 1.92736 1.87563 1.94552 1.89032 1.89346 1.96910 2.08904 2.22471 1.91380 1.97938 1.91456 1.88407 1.88502 1.88445 2.28839 2.06302 1.93176 2.11963 2.01914 2.14441 1.86423 1.89334 1.89170 1.96483 1.96418 1.88329 1.91557 1.93688 1.93757 1.88988 1.88958 1.89305 0.00494 -3.13433 -3.13369 -1.01152 1.02903 -1.03755 -3.13447 1.08291 3.02001 0.92309 -1.14272 1.03429 -1.09201 3.13058 -3.02304 1.13384 -0.92675 -3.06320 1.11260 -0.99582 1.00409 -1.10329 3.07148 0.96294 -1.11631 3.11709 3.05011 0.97087 -1.07891 -1.18629 3.01765 0.96787 -0.94671 -3.10797 1.11293 1.20604 -0.95522 -3.01750 -3.03569 1.08624 -0.97604 -0.90821 2.20748 1.15447 -2.01301 -3.04684 0.06886 0.89490 -2.21835 3.04567 -0.06758 -1.15574 2.01420 -3.13677 0.01151 -0.02525 3.12303 -0.01320 3.13074 3.12210 -0.01714 -3.13457 -1.04635 1.06034 1.07232 -3.12265 -1.01596 -1.06066 1.02756 3.13425 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000019 0.008810 0.002227 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.662924e-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 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 12 12 12 13 13 13 11 12 11 4 5 9 6 14 15 7 16 17 8 18 19 8 20 21 10 22 23 24 11 25 13 26 27 28 29 30 1.4068 1.4944 1.2612 1.4792 1.4808 1.4754 1.551 1.106 1.1218 1.552 1.1216 1.1058 1.5209 1.1083 1.1049 1.5158 1.0987 1.1088 1.3707 1.1049 1.1197 1.1049 1.478 1.0977 1.5257 1.1051 1.1051 1.1054 1.1037 1.1038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 A54 A55 11 4 4 5 3 3 3 6 6 14 3 3 3 7 7 16 4 4 4 8 8 18 5 5 5 8 8 20 6 6 7 3 3 3 22 22 23 8 8 11 1 1 2 1 1 1 13 13 26 12 12 12 28 28 29 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 5 9 9 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 8 20 21 20 21 21 7 10 10 22 23 24 23 24 24 11 25 25 2 10 10 13 26 27 26 27 27 28 29 30 29 30 30 115.1958 111.5072 112.5727 112.5531 110.5075 108.5901 111.7714 109.5214 108.9247 107.4578 111.2875 111.5475 108.4596 108.8842 109.1683 107.3909 110.8028 107.5157 109.791 109.0973 111.3532 108.1629 110.5111 110.4274 107.4578 111.4787 108.3317 108.5029 112.8084 119.7025 127.4669 109.6546 113.4208 109.6997 107.9448 107.9965 107.9657 131.1126 118.2034 110.6831 121.4566 115.6843 122.859 106.8139 108.4824 108.3841 112.5742 112.5421 107.9026 109.7612 110.9792 111.0098 108.2835 108.2616 108.4588 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 12 11 11 11 5 5 5 9 9 9 4 4 4 9 9 9 4 4 4 5 5 5 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 18 18 19 19 5 5 20 20 21 21 6 6 7 7 8 8 25 25 1 1 1 26 26 26 27 27 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 11 11 12 12 12 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 2 10 13 26 27 6 14 15 6 14 15 7 16 17 7 16 17 22 23 24 22 23 24 8 18 19 8 18 19 8 18 19 8 20 21 8 20 21 8 20 21 7 10 7 10 7 10 6 10 6 10 6 10 11 25 11 25 1 2 1 2 28 29 30 28 29 30 28 29 0.2884 -179.5692 -179.5274 -57.9373 58.9757 -59.4076 -179.5542 62.0759 172.9846 52.8381 -65.5319 59.2329 -62.591 179.3365 -173.1488 65.0273 -53.0452 -175.4617 63.7914 -57.0146 57.4855 -63.2614 175.9326 55.1789 -63.9588 178.592 174.7652 55.6275 -61.8217 -67.9737 172.8886 55.4394 -54.2742 -178.0886 63.7389 69.0839 -54.7305 -172.903 -173.9578 62.2278 -55.9447 -52.1337 126.2793 66.0465 -115.5405 -174.6426 3.7704 51.3838 -126.8794 174.5902 -3.673 -66.0928 115.644 -179.6593 0.7219 -1.5025 178.8787 -0.8257 179.3188 178.8151 -1.0403 -179.6306 -59.9758 60.7225 61.4043 -178.9409 -58.2426 -60.8044 58.8503 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 166.11249999999995 AuxInfo=1/0/N:13,9,12,6,7,4,5,10,8,11,3,2,1/E:(4,5)(6,7)/CRV:8.3,9.3,10.3,12.1/rA:30OO1NCCCCC3CC3C3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s8;s1s2s10;s1;s12;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.248490 0.000000 5.224926 6.345355 0.000000 5.286219 5.893286 1.499575 0.000000 4.122586 5.461177 1.499928 2.461335 0.000000 4.364463 4.863476 2.479023 1.538253 2.927537 0.000000 2.786422 4.298490 2.486929 2.929307 1.537139 2.523614 0.000000 2.878364 3.625796 2.900397 2.520632 2.519875 1.506078 1.498122 0.000000 6.519675 7.608074 1.493183 2.457684 2.458242 3.810303 3.815839 4.318139 0.000000 2.370915 2.401097 4.207958 3.640032 3.682831 2.475639 2.527203 1.345756 5.574095 0.000000 1.384099 1.213489 5.254787 4.925044 4.376027 3.881842 3.120615 2.528007 6.571349 1.461810 0.000000 1.468857 2.654220 6.553265 6.703879 5.320005 5.830251 4.104252 4.338777 7.767418 3.725133 2.426125 0.000000 2.351114 4.117919 6.730106 7.184146 5.440929 6.421085 4.316362 4.970852 7.872430 4.703250 3.652200 1.514012 0.000000 6.306579 6.843605 2.126096 1.111930 3.415042 2.175434 3.930903 3.470484 2.655140 4.537328 5.900178 7.745807 8.205991 0.000000 5.428871 5.739017 2.190326 1.111621 2.766976 2.181512 3.360271 2.856619 2.772163 3.726258 4.917936 6.777737 7.403254 1.787739 0.000000 4.241443 5.283531 2.189034 2.772910 1.111757 3.378636 2.179291 2.871513 2.762895 3.788011 4.349845 5.332603 5.620074 3.777785 2.615195 0.000000 4.570518 6.194067 2.124522 3.413854 1.112065 3.920677 2.172909 3.464611 2.659528 4.592473 5.098149 5.596569 5.423060 4.234277 3.776896 1.787293 0.000000 4.736066 5.474218 2.759354 2.177093 3.381604 1.114631 2.858068 2.133990 4.105445 3.097802 4.432441 6.191101 6.612961 2.461626 3.095219 4.093544 4.185256 0.000000 4.849140 4.853010 3.439130 2.174181 3.923578 1.107393 3.484974 2.180737 4.621537 2.614941 4.071942 6.280661 7.062389 2.517199 2.479170 4.190686 4.965571 1.772478 0.000000 2.041804 3.827454 3.451463 3.923699 2.178994 3.489980 1.114795 2.175562 4.629376 2.699641 2.726464 3.167962 3.337156 4.974308 4.162559 2.469032 2.529348 3.883938 4.330307 0.000000 3.157922 4.911322 2.797297 3.416485 2.182377 2.874962 1.113980 2.128809 4.140915 3.132174 3.699807 4.404730 4.343414 4.237808 4.105467 3.094757 2.451756 2.764157 3.888085 1.767091 0.000000 6.783973 8.125733 2.124371 3.409458 2.696806 4.597044 4.091316 4.906104 1.102368 6.187690 7.047007 7.932121 7.831505 3.650623 3.789543 3.109019 2.419614 4.761383 5.514600 4.783575 4.258514 0.000000 6.741994 7.628818 2.198649 2.789823 2.789772 4.232197 4.230924 4.641956 1.099805 5.768418 6.696930 7.930529 8.145574 3.071674 2.649553 2.638310 3.079363 4.759518 4.910412 4.905175 4.784492 1.785671 0.000000 7.341537 8.340344 2.125004 2.697094 3.410326 4.084061 4.605771 4.906997 1.102259 6.170017 7.303258 8.653616 8.783935 2.416112 3.122394 3.782390 3.653072 4.226735 4.769721 5.526327 4.806980 1.768887 1.785933 0.000000 3.292302 2.616655 4.821351 3.942366 4.542466 2.688872 3.517113 2.125405 6.146660 1.097514 2.119873 4.518052 5.624287 4.672361 3.946004 4.596483 5.527598 3.313589 2.354374 3.790208 4.063681 6.881835 6.300729 6.611165 0.000000 2.085437 2.661911 6.796482 6.916234 5.484878 6.197197 4.479904 4.703478 7.894511 4.051044 2.705557 1.103165 2.202848 7.998100 6.818071 5.272692 5.780221 6.720405 6.602570 3.480090 4.993522 8.081250 7.906330 8.835752 4.802297 0.000000 2.090772 2.548161 7.313148 7.315995 6.188528 6.270742 4.859898 4.842341 8.604595 4.008457 2.648977 1.104179 2.201819 8.310941 7.409696 6.240131 6.542975 6.572904 6.582600 4.050448 5.079165 8.832009 8.797136 9.431656 4.598476 1.804823 0.000000 3.334808 4.797884 7.788499 8.264617 6.464474 7.507986 5.397838 6.048070 8.886070 5.703123 4.538785 2.166241 1.096510 9.294539 8.449757 6.588436 6.379912 7.701001 8.123368 4.392771 5.415752 8.796626 9.127758 9.820625 6.573782 2.601877 2.562994 0.000000 2.574717 4.489077 6.646300 7.122347 5.501080 6.251951 4.256637 4.900687 7.864447 4.729826 3.875256 2.168777 1.099061 8.070937 7.497497 5.884628 5.462392 6.260199 6.921982 3.464666 4.014231 7.803622 8.278079 8.695631 5.627613 3.110221 2.564034 1.775165 0.000000 2.624153 4.576119 6.179631 6.808126 4.807634 6.263707 3.921712 4.847933 7.189380 4.829319 3.958427 2.172690 1.097564 7.844188 7.008592 4.955497 4.637447 6.497797 7.017577 2.888315 4.004841 7.053099 7.432131 8.151889 5.849105 2.537949 3.114247 1.775088 1.763254 0.000000 1.4837030 0.3887570 0.3266988 -9.92521 -9.92232 -9.91906 -9.90852 -9.90177 -9.90123 -9.89043 -9.88948 -1.01503 -0.93000 -0.83874 -0.75557 -0.70548 -0.68652 -0.66746 -0.61295 -0.57933 -0.56714 -0.54151 -0.50485 -0.48780 -0.45058 -0.43783 -0.41990 -0.41460 -0.40410 -0.39357 -0.38564 -0.37864 -0.36963 -0.36295 -0.35384 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-694.2430 -670.8855 -200.3947 -71.6026 -4.0848 -36.2335 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 0 166.11249999999995 AuxInfo=1/0/N:13,9,12,6,7,4,5,10,8,11,3,2,1/E:(4,5)(6,7)/CRV:8.3,9.3,10.3,12.1/rA:30OO1NCCCCC3CC3C3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s8;s1s2s10;s1;s12;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328364 0.000000 5.304056 6.473849 0.000000 5.324044 5.949858 1.479191 0.000000 4.145007 5.661747 1.480812 2.446813 0.000000 4.511798 4.893952 2.490219 1.551026 2.924533 0.000000 2.966164 4.520798 2.504078 2.939298 1.552041 2.529421 0.000000 2.998275 3.709769 2.915494 2.528691 2.520924 1.520872 1.515786 0.000000 6.537918 7.755247 1.475377 2.457675 2.458743 3.820659 3.830594 4.333025 0.000000 2.442481 2.407860 4.212282 3.623575 3.683311 2.501566 2.589253 1.370718 5.568345 0.000000 1.406758 1.261184 5.317271 4.946528 4.450440 3.938695 3.265985 2.593757 6.621245 1.477994 0.000000 1.494432 2.715224 6.716314 6.789838 5.461492 5.997091 4.370553 4.488929 7.879695 3.795558 2.449950 0.000000 2.424929 4.210850 6.958009 7.340780 5.567009 6.726044 4.641885 5.214905 7.992744 4.862253 3.727719 1.525730 0.000000 6.377193 6.867519 2.110501 1.105963 3.394734 2.185236 3.935032 3.480618 2.642041 4.527364 5.921542 7.853990 8.421226 0.000000 5.309363 5.749500 2.162754 1.121841 2.753880 2.189261 3.368543 2.835995 2.797360 3.638548 4.854203 6.702901 7.329189 1.796140 0.000000 4.058596 5.443846 2.161192 2.754966 1.121591 3.365055 2.189431 2.837202 2.790942 3.711306 4.327602 5.275436 5.441158 3.755831 2.586487 0.000000 4.633581 6.435721 2.110133 3.393140 1.105830 3.916108 2.181459 3.469870 2.642555 4.609385 5.201072 5.805519 5.616550 4.207844 3.756191 1.795060 0.000000 5.016457 5.531137 2.743045 2.160742 3.334268 1.108322 2.822626 2.155089 4.065603 3.187006 4.554093 6.488926 7.120731 2.457827 3.086212 4.046293 4.136339 0.000000 4.945176 4.797905 3.442366 2.187894 3.919114 1.104867 3.489733 2.181163 4.633419 2.608387 4.077190 6.372409 7.295190 2.531700 2.488898 4.173018 4.958223 1.792357 0.000000 2.166301 4.129729 3.452508 3.927023 2.192320 3.486108 1.098693 2.173548 4.640328 2.753500 2.890848 3.432309 3.562637 4.969403 4.169559 2.491510 2.536228 3.836722 4.329717 0.000000 3.603317 5.179020 2.756564 3.345663 2.161230 2.810680 1.108830 2.141111 4.078581 3.250190 3.947972 4.934791 5.079665 4.154899 4.048256 3.086265 2.454589 2.650671 3.828190 1.791610 0.000000 6.823675 8.305137 2.119912 3.407774 2.693535 4.601985 4.093962 4.916484 1.104866 6.189889 7.114936 8.087031 7.992573 3.641592 3.810163 3.139933 2.399299 4.712410 5.521395 4.779980 4.196405 0.000000 6.660960 7.776814 2.178002 2.805880 2.802419 4.263219 4.266012 4.665110 1.119691 5.745374 6.714974 7.935176 8.080086 3.072017 2.682963 2.670715 3.067255 4.746053 4.943267 4.941157 4.752123 1.799096 0.000000 7.395608 8.448560 2.120511 2.689958 3.409742 4.085244 4.616788 4.918808 1.104905 6.162526 7.348404 8.789515 8.976721 2.395709 3.142470 3.803230 3.644108 4.185136 4.770366 5.531606 4.732340 1.787703 1.799366 0.000000 3.375297 2.550253 4.772022 3.868489 4.505958 2.666667 3.551775 2.122713 6.084211 1.097672 2.129643 4.578791 5.791724 4.600259 3.799442 4.490046 5.508521 3.377000 2.297787 3.836928 4.135841 6.832459 6.221608 6.539011 0.000000 2.121727 2.641260 7.115260 7.078410 5.873560 6.383432 4.954440 4.922391 8.199404 4.088653 2.696997 1.105120 2.200834 8.149073 6.816739 5.484461 6.291802 7.020932 6.648452 4.064034 5.677520 8.476892 8.109078 9.121780 4.736221 0.000000 2.120448 2.657901 7.385557 7.364033 6.223868 6.380315 4.965388 4.919915 8.641498 4.087692 2.703082 1.105104 2.200426 8.381698 7.353040 6.149379 6.603871 6.772668 6.663947 4.120473 5.380196 8.877332 8.774751 9.491938 4.730959 1.787004 0.000000 3.397390 4.842480 8.049740 8.426996 6.644225 7.800474 5.747311 6.283440 9.052396 5.833949 4.585300 2.165708 1.105428 9.511589 8.375965 6.469935 6.653529 8.200157 8.327904 4.666903 6.165248 9.024584 9.101731 10.051825 6.700059 2.550883 2.546583 0.000000 2.677803 4.646621 6.799790 7.290287 5.455150 6.612960 4.422408 5.146867 7.878474 4.971272 4.011655 2.179883 1.103724 8.329932 7.445844 5.550157 5.399650 6.839822 7.269286 3.388652 4.623420 7.797912 8.113383 8.825332 5.949286 3.115430 2.551968 1.790450 0.000000 2.684528 4.639362 6.514546 7.010316 5.061128 6.624624 4.419886 5.157683 7.399764 4.978710 4.012265 2.180341 1.103820 8.104606 6.924356 4.810975 5.022708 7.095052 7.262929 3.329650 4.976558 7.347857 7.396280 8.434992 5.959351 2.549239 3.115548 1.790280 1.791121 0.000000 1.4342395 0.3765437 0.3124560 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= 162 162 162 162 162 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 6328 NPrTT= 31699 LenC2= 5836 LenP2D= 19511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.51D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 162 163 163 163 163 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -595.366408654018 -595.464909028582 -0.098500374563 -595.544902063956 -0.079993035375 -594.967695362396 0.577206701560 -595.596276374327 -0.628581011931 -595.646871284302 -0.050594909975 -595.652043775154 -0.005172490852 -595.652330427403 -0.000286652249 -595.652360432312 -0.000030004909 -595.652263825648 0.000096606663 -595.652263690919 0.000000134729 -595.652264118963 -0.000000428043 -595.652264180114 -0.000000061151 -595.652264227712 -0.000000047598 -595.652264228270 -0.000000000558 -595.652264228477 -0.000000000207 -595.652264228474 0.000000000003 -595.652264228 17 5.931591200593e+02 -3.026788681578e+03 1.019139224474e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884461. IVT= 101266 IEndB= 101266 NGot= 939524096 MDV= 847885616 LenX= 847885616 LenY= 847858279 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.04621934e-01 7.42529163e-01 3.35503796e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 7 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 1 1 0.006268345 0.009385026 0.013753542 -0.042223843 -0.034281994 -0.045808490 0.002915915 0.005121989 -0.017972917 0.006289892 0.002092001 0.013205530 0.008093900 -0.001361330 0.013606377 0.004479435 -0.009929421 0.003475526 -0.011038521 0.017044193 0.004096999 0.009153498 0.002691315 0.006230250 -0.001031076 -0.003993217 0.016836849 -0.011412758 -0.019630910 -0.011206997 0.031451573 0.022026663 0.031133875 0.000183900 -0.000375668 0.000375401 -0.004025192 0.005232145 0.004399219 -0.002495159 0.002213315 -0.000573121 -0.001539650 0.002949327 -0.004239065 0.001474241 -0.001550701 -0.005176204 0.000398471 -0.003153821 -0.001523970 0.001889810 0.003590227 -0.002774224 -0.002239193 0.001329263 -0.001216374 0.008953621 -0.006013671 0.001196411 0.003658207 0.000162989 -0.002758934 -0.000902416 0.002209001 0.000118869 -0.002091827 0.000641601 -0.010413833 0.001714010 -0.001715775 -0.000595407 0.003351051 0.000373683 -0.001244465 -0.005014519 0.000870099 -0.000536975 -0.003164321 0.002012211 -0.001412381 -0.005422152 0.002390784 -0.000369988 -0.000329984 -0.003279765 0.002194316 0.002654742 0.002950440 -0.002799821 0.045808490 0.010979970 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -595.663257252318 -595.663287903381 -0.000030651063 -595.663287570323 0.000000333058 -595.663288029902 -0.000000459578 -595.663288126142 -0.000000096240 -595.663288136837 -0.000000010695 -595.663288137226 -0.000000000389 -595.663288137243 -0.000000000017 -595.663288137243 0.000000000000 -595.663288137 9 5.926940058514e+02 -3.004312648969e+03 1.008168257524e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884461. IVT= 101266 IEndB= 101266 NGot= 939524096 MDV= 847885616 LenX= 847885616 LenY= 847858279 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= 13530 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.794593 -18.745256 -13.991924 -10.017230 -9.950856 -9.931207 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0.59666 -0.08540 -0.07131 0.11074 0.01261 0.03160 -0.15323 0.24286 -0.01210 -0.11546 -0.15624 -0.00040 0.00944 -0.00443 0.09924 -0.01887 -0.08257 0.02994 -0.01576 0.00157 -0.00677 -0.13470 -0.00250 -0.00495 0.00024 -0.00193 -0.00220 -0.00646 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13242 0.85927 0.95120 0.89875 1.07430 1.10639 1.23102 0.29860 0.30110 0.43970 1.13254 0.85916 0.97486 0.86209 1.17192 1.16302 1.03781 0.32604 0.38267 0.36059 1.15940 0.83092 0.83288 0.73409 0.90819 0.91935 1.18478 0.05309 0.06995 0.37009 1.17435 0.81422 0.73178 0.63194 0.91895 0.82115 0.88226 0.16707 0.05518 0.18455 1.17436 0.81421 0.73185 0.63104 0.80549 0.88653 0.92898 0.03782 0.14536 0.22965 1.17425 0.81414 0.72353 0.68197 0.86678 0.89290 0.92241 0.10334 0.15911 0.21611 1.17421 0.81411 0.72107 0.69025 0.93291 0.86439 0.89763 0.16994 0.11929 0.17546 1.17454 0.81393 0.76460 0.37599 0.91053 0.86434 0.74559 -0.09957 -0.15635 0.06759 1.17429 0.81433 0.73471 0.68327 0.85583 0.89482 0.92487 0.14237 0.18287 0.21071 1.17435 0.81400 0.74523 0.59225 0.87920 0.90638 0.84356 0.11344 0.22678 0.24348 1.17464 0.81385 0.80568 0.25192 0.91681 0.77260 0.75318 0.04767 0.07102 0.13924 1.17444 0.81422 0.75021 0.59476 0.69687 0.90985 0.96649 0.05844 0.08864 0.16846 1.17422 0.81436 0.72581 0.68362 0.92579 0.87670 0.91670 0.21465 0.14323 0.20411 0.51657 0.26373 0.50995 0.29736 0.51013 0.29790 0.51663 0.26372 0.50771 0.26580 0.51323 0.26983 0.50763 0.21407 0.50735 0.27602 0.51312 0.26132 0.50879 0.30158 0.51310 0.26234 0.51075 0.24286 0.51284 0.25865 0.51293 0.25841 0.50750 0.27940 0.50889 0.26290 0.50908 0.26516 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 O O N 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 H H -0.292745 -0.270701 -0.062751 -0.381449 -0.385278 -0.554535 -0.559264 0.538817 -0.618064 -0.538655 0.253390 -0.222377 -0.679184 0.219708 0.192688 0.191974 0.219657 0.226490 0.216938 0.278306 0.216624 0.225565 0.189636 0.224564 0.246397 0.228512 0.228666 0.213095 0.228215 0.225763 0.00000 7.82037619e-01 9.38700416e-01 2.86355309e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9877 2.3859 0.7278 3.1896 -74.7955 -78.3121 -81.9594 -9.7967 -7.8998 -2.2739 3.5601 0.0436 -3.6037 -9.7967 -7.8998 -2.2739 -6.0826 -18.8727 38.3335 16.2957 28.6740 19.2944 1.7898 -4.4214 16.4546 11.5327 -3318.0334 -886.2060 -277.5940 -145.4816 -64.8473 -46.3572 -96.0931 18.7943 -108.8001 -741.0181 -672.5398 -200.3566 -68.0848 -5.6983 -25.9905 0 -595.6632881 5.312E-9 3.058E-5 2.6468673,0.0323937,-2.679261,-7.2835944,-5.8733246,-1.6905704 C01 [X(C10H17N1O2)] 0.7820376 0.9387004 0.2863553 @ -0.000055006 0.000003878 -0.000023189 0.000031986 0.000081934 0.000062403 0.000029450 0.000000997 0.000057933 -0.000050352 -0.000090217 -0.000010012 -0.000078541 -0.000022615 0.000037747 0.000035129 0.000042912 -0.000048396 0.000064996 0.000057742 -0.000073064 -0.000018085 0.000005950 -0.000018963 0.000036572 0.000025404 -0.000015497 -0.000063023 -0.000014471 0.000022932 0.000074853 -0.000083939 -0.000014145 -0.000023785 0.000003589 -0.000001707 0.000040159 0.000018951 0.000007665 -0.000001157 -0.000015363 -0.000008533 0.000006983 0.000003362 0.000004066 0.000010644 0.000003621 -0.000005814 -0.000004242 0.000006013 -0.000003178 -0.000007390 -0.000010055 0.000015266 -0.000016145 -0.000000419 0.000002261 0.000004550 -0.000001078 -0.000000746 -0.000010943 -0.000020828 0.000025409 -0.000000133 -0.000011678 -0.000013708 0.000006139 -0.000007303 0.000007200 -0.000011742 -0.000002828 -0.000009713 -0.000008637 0.000019462 -0.000003074 0.000009296 0.000000869 0.000004746 0.000006741 0.000006829 0.000001374 0.000009543 -0.000002064 0.000000780 -0.000005778 0.000006438 -0.000010393 -0.000012082 -0.000005091 0.000010350 166.11249999999995 AuxInfo=1/0/N:13,9,12,6,7,4,5,10,8,11,3,2,1/E:(4,5)(6,7)/CRV:8.3,9.3,10.3,12.1/rA:30OO1NCCCCC3CC3C3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s8;s1s2s10;s1;s12;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000274828 EM64L-G09RevD.01 9-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.11249999999995 0 1 AuxInfo=1/0/N:13,9,12,6,7,4,5,10,8,11,3,2,1/E:(4,5)(6,7)/CRV:8.3,9.3,10.3,12.1/rA:30OO1NCCCCC3CC3C3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s8;s1s2s10;s1;s12;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25457.inp" -scrdir="/scratch/" chk=000274828-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 000274828 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 16 16 14 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 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 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 1.0078250 1.0078250 0 0 2 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 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 (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| 0.000181 0.000055 0.047518 0.012695 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.737155e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 807.7870647719 164 380 164 50 50 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 30 30 30 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 0 166.11249999999995 AuxInfo=1/0/N:13,9,12,6,7,4,5,10,8,11,3,2,1/E:(4,5)(6,7)/CRV:8.3,9.3,10.3,12.1/rA:30OO1NCCCCC3CC3C3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s8;s1s2s10;s1;s12;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328363 0.000000 5.304056 6.473850 0.000000 5.324044 5.949858 1.479192 0.000000 4.145007 5.661747 1.480812 2.446813 0.000000 4.511798 4.893953 2.490219 1.551026 2.924533 0.000000 2.966164 4.520799 2.504078 2.939298 1.552041 2.529422 0.000000 2.998275 3.709770 2.915494 2.528691 2.520924 1.520872 1.515786 0.000000 6.537918 7.755248 1.475377 2.457675 2.458744 3.820660 3.830595 4.333025 0.000000 2.442481 2.407860 4.212282 3.623575 3.683311 2.501566 2.589254 1.370719 5.568346 0.000000 1.406757 1.261185 5.317271 4.946528 4.450440 3.938695 3.265985 2.593757 6.621246 1.477994 0.000000 1.494432 2.715223 6.716314 6.789838 5.461493 5.997091 4.370554 4.488930 7.879696 3.795558 2.449949 0.000000 2.424929 4.210850 6.958008 7.340780 5.567009 6.726044 4.641885 5.214905 7.992745 4.862253 3.727719 1.525730 0.000000 6.377193 6.867520 2.110501 1.105963 3.394733 2.185235 3.935031 3.480618 2.642041 4.527364 5.921542 7.853990 8.421226 0.000000 5.309363 5.749500 2.162754 1.121840 2.753879 2.189261 3.368543 2.835995 2.797360 3.638548 4.854203 6.702901 7.329189 1.796140 0.000000 4.058596 5.443846 2.161192 2.754966 1.121591 3.365055 2.189431 2.837202 2.790942 3.711306 4.327602 5.275436 5.441158 3.755831 2.586486 0.000000 4.633582 6.435722 2.110133 3.393141 1.105831 3.916109 2.181460 3.469870 2.642555 4.609387 5.201072 5.805519 5.616551 4.207844 3.756191 1.795061 0.000000 5.016457 5.531137 2.743046 2.160742 3.334268 1.108322 2.822626 2.155089 4.065604 3.187006 4.554093 6.488926 7.120731 2.457827 3.086212 4.046293 4.136339 0.000000 4.945175 4.797905 3.442367 2.187895 3.919114 1.104867 3.489733 2.181163 4.633420 2.608387 4.077190 6.372409 7.295190 2.531700 2.488898 4.173018 4.958224 1.792356 0.000000 2.166301 4.129730 3.452507 3.927022 2.192320 3.486108 1.098692 2.173547 4.640328 2.753500 2.890849 3.432310 3.562637 4.969403 4.169558 2.491510 2.536228 3.836721 4.329717 0.000000 3.603317 5.179021 2.756563 3.345664 2.161230 2.810681 1.108830 2.141111 4.078581 3.250190 3.947972 4.934791 5.079665 4.154899 4.048255 3.086264 2.454589 2.650671 3.828190 1.791609 0.000000 6.823675 8.305137 2.119911 3.407773 2.693535 4.601985 4.093962 4.916484 1.104865 6.189889 7.114936 8.087031 7.992573 3.641592 3.810162 3.139933 2.399298 4.712410 5.521395 4.779980 4.196405 0.000000 6.660960 7.776814 2.178002 2.805880 2.802419 4.263218 4.266013 4.665110 1.119691 5.745374 6.714974 7.935176 8.080087 3.072016 2.682963 2.670715 3.067256 4.746053 4.943267 4.941157 4.752123 1.799095 0.000000 7.395609 8.448561 2.120512 2.689958 3.409742 4.085244 4.616789 4.918808 1.104905 6.162527 7.348404 8.789515 8.976721 2.395709 3.142470 3.803230 3.644109 4.185137 4.770366 5.531607 4.732341 1.787703 1.799366 0.000000 3.375297 2.550252 4.772023 3.868489 4.505959 2.666668 3.551775 2.122713 6.084212 1.097672 2.129642 4.578790 5.791723 4.600259 3.799443 4.490045 5.508522 3.377000 2.297787 3.836928 4.135841 6.832459 6.221608 6.539012 0.000000 2.121727 2.641260 7.115260 7.078410 5.873561 6.383432 4.954440 4.922391 8.199405 4.088653 2.696997 1.105119 2.200834 8.149073 6.816739 5.484462 6.291802 7.020932 6.648452 4.064034 5.677520 8.476892 8.109078 9.121780 4.736221 0.000000 2.120448 2.657901 7.385557 7.364033 6.223868 6.380315 4.965388 4.919915 8.641498 4.087692 2.703082 1.105103 2.200426 8.381698 7.353039 6.149379 6.603871 6.772667 6.663947 4.120473 5.380195 8.877332 8.774751 9.491938 4.730959 1.787003 0.000000 3.397391 4.842479 8.049740 8.426996 6.644224 7.800474 5.747311 6.283440 9.052396 5.833948 4.585300 2.165708 1.105428 9.511589 8.375965 6.469935 6.653529 8.200157 8.327904 4.666903 6.165247 9.024584 9.101731 10.051825 6.700059 2.550882 2.546583 0.000000 2.677804 4.646621 6.799790 7.290287 5.455150 6.612960 4.422408 5.146867 7.878474 4.971273 4.011655 2.179884 1.103724 8.329932 7.445844 5.550157 5.399651 6.839822 7.269286 3.388653 4.623419 7.797912 8.113384 8.825332 5.949286 3.115429 2.551968 1.790449 0.000000 2.684529 4.639362 6.514545 7.010316 5.061128 6.624624 4.419885 5.157683 7.399764 4.978710 4.012264 2.180341 1.103820 8.104605 6.924355 4.810974 5.022708 7.095051 7.262928 3.329650 4.976558 7.347857 7.396280 8.434992 5.959350 2.549239 3.115548 1.790280 1.791121 0.000000 C10H17NO2 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 0 166.11249999999995 AuxInfo=1/0/N:13,9,12,6,7,4,5,10,8,11,3,2,1/E:(4,5)(6,7)/CRV:8.3,9.3,10.3,12.1/rA:30OO1NCCCCC3CC3C3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s8;s1s2s10;s1;s12;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4342394 0.3765436 0.3124560 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= 6328 NPrTT= 31699 LenC2= 5836 LenP2D= 19511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.51D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 163 163 163 163 163 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -595.380472005298 -595.471218754138 -0.090746748839 -595.508404414768 -0.037185660630 -595.106366293145 0.402038121622 -595.632060520337 -0.525694227192 -595.658530482345 -0.026469962008 -595.662985216348 -0.004454734003 -595.663188029878 -0.000202813529 -595.663202266337 -0.000014236459 -595.663263310208 -0.000061043871 -595.663262978146 0.000000332062 -595.663263501541 -0.000000523395 -595.663263543827 -0.000000042285 -595.663263556361 -0.000000012535 -595.663263556697 -0.000000000336 -595.663263556725 -0.000000000028 -595.663263556741 -0.000000000016 -595.663263557 17 5.926940312695e+02 -3.004312701632e+03 1.008168342034e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884737. IVT= 101542 IEndB= 101542 NGot= 939524096 MDV= 847885340 LenX= 847885340 LenY= 847858003 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= 13530 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93791996. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.13D-15 1.08D-09 XBig12= 2.66D+02 1.25D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.13D-15 1.08D-09 XBig12= 9.64D+01 2.19D+00. 90 vectors produced by pass 2 Test12= 6.13D-15 1.08D-09 XBig12= 3.00D-01 5.83D-02. 90 vectors produced by pass 3 Test12= 6.13D-15 1.08D-09 XBig12= 1.07D-04 9.13D-04. 43 vectors produced by pass 4 Test12= 6.13D-15 1.08D-09 XBig12= 6.54D-09 8.37D-06. 3 vectors produced by pass 5 Test12= 6.13D-15 1.08D-09 XBig12= 1.76D-13 3.97D-08. 1 vectors produced by pass 6 Test12= 6.13D-15 1.08D-09 XBig12= 1.57D-16 1.48D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 407 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.099 6.214 123.649 6.609 3.839 87.533 267.293 35.122 211.306 30.767 20.194 151.354 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1296.900S Fri Mar 9 13:59:02 2018 -18.79460 -18.74526 -13.99192 -10.01723 -9.95086 -9.93120 -9.92500 -9.92288 -9.91350 -9.90757 -9.90380 -9.89454 -9.89424 -0.99231 -0.91345 -0.84621 -0.75058 -0.70126 -0.68716 -0.66672 -0.61437 -0.57889 -0.56842 -0.53973 -0.50584 -0.48509 -0.45017 -0.42851 -0.41902 -0.41662 -0.40760 -0.39591 -0.38172 -0.37688 -0.36525 -0.36373 -0.35319 -0.34946 -0.34115 -0.33225 -0.31712 -0.31551 -0.31122 -0.30743 -0.28921 -0.27385 -0.24600 -0.22696 -0.21553 -0.16649 -0.07600 0.03535 0.05907 0.07950 0.08703 0.09300 0.10229 0.10714 0.11194 0.12399 0.12567 0.13496 0.14323 0.14580 0.15405 0.16148 0.16492 0.17224 0.17467 0.17938 0.18604 0.19222 0.19431 0.19576 0.19878 0.21141 0.21821 0.22763 0.23042 0.24639 0.24929 0.26211 0.27106 0.27294 0.28259 0.28562 0.29739 0.30621 0.31990 0.33397 0.34157 0.34963 0.35511 0.35792 0.36508 0.37322 0.38144 0.41062 0.41442 0.43571 0.45456 0.45876 0.46886 0.47171 0.49315 0.50271 0.51486 0.53047 0.55544 0.58958 0.59255 0.62413 0.68478 0.71995 0.74459 0.77289 0.79804 0.82534 0.83211 0.85138 0.85282 0.87230 0.88475 0.93060 0.93912 0.95128 0.95491 0.98368 0.99997 1.02267 1.02823 1.05104 1.06626 1.06723 1.07331 1.08497 1.09996 1.13202 1.14274 1.15428 1.16498 1.20734 1.25844 1.27047 1.29610 1.32965 1.34362 1.48891 1.49288 1.68227 1.74556 22.36037 22.49017 22.51602 22.55814 22.59162 22.59354 22.61924 22.64772 22.69944 22.73574 31.52469 41.51866 41.56342 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 O O N 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 H H -0.292787 -0.270756 -0.062758 -0.381614 -0.385066 -0.554362 -0.559611 0.538853 -0.618123 -0.538524 0.253457 -0.222315 -0.679158 0.219740 0.192709 0.191929 0.219630 0.226443 0.216925 0.278361 0.216657 0.225576 0.189652 0.224579 0.246381 0.228491 0.228640 0.213087 0.228206 0.225760 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N C C C C C C C C C C -0.292787 -0.270756 -0.062758 0.030835 0.026493 -0.110994 -0.064593 0.538853 0.021683 -0.292143 0.253457 0.234816 -0.012105 0.00000 7.98830597e-01 9.67580894e-01 4.21723333e-03 1.70099100e+02 6.21420251e+00 1.23649077e+02 6.60864540e+00 3.83873765e+00 8.75328173e+01 -11.8737 -0.0006 -0.0006 -0.0003 2.9150 7.2811 29.3280 45.2787 65.8792 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.5661 45.1563 65.8763 88.1215 103.6517 160.5024 165.4396 220.1748 233.2847 248.9808 265.4559 306.3860 318.7028 350.2501 355.3246 374.6894 459.7788 483.0547 508.4325 664.0257 688.6853 689.4814 744.8086 777.7841 798.1965 811.0942 828.9193 887.9841 911.9941 938.1194 995.6581 1011.6908 1012.4790 1028.3752 1061.8036 1069.4527 1110.5086 1116.8894 1134.3877 1139.8586 1144.9371 1167.4076 1174.8386 1239.4364 1246.4468 1251.2300 1273.2289 1289.7354 1309.2637 1316.0306 1339.3840 1356.1760 1363.8331 1378.8007 1398.5901 1431.5427 1444.0755 1461.0652 1464.0294 1464.6178 1466.5445 1473.2527 1483.9094 1484.9650 1486.6120 1581.5166 1659.2881 2836.8454 2842.6393 2863.8685 2981.7303 2986.4353 2992.8477 3009.6637 3018.2415 3026.1520 3031.0425 3059.1725 3066.5066 3076.2605 3089.3313 3103.6692 3116.5899 3124.7400 2.9156 3.5488 3.3753 3.3815 2.7713 2.6742 2.8601 1.9485 1.2619 2.1764 1.8672 2.4210 4.1048 2.4663 2.2055 3.2106 2.7453 2.2094 4.9991 4.8802 4.7550 2.5772 3.5214 3.6594 1.0988 1.5860 3.1530 1.4923 3.4804 2.4068 2.2963 1.8447 1.9854 2.6416 1.8261 1.9257 2.2137 1.4530 1.4622 2.4976 2.4454 1.1413 1.7708 1.4595 1.1368 2.6360 1.5342 1.4876 1.5704 1.3308 1.2960 1.4179 1.5543 1.4919 1.2719 1.1698 1.0984 1.0823 1.0505 1.0487 1.0733 1.0596 1.0601 1.0996 1.0700 9.2283 7.6763 1.0710 1.0681 1.0585 1.0628 1.0662 1.0357 1.0582 1.0732 1.0876 1.0896 1.0999 1.1062 1.1009 1.0985 1.1027 1.0925 1.0891 0.0014 0.0043 0.0086 0.0155 0.0175 0.0406 0.0461 0.0557 0.0405 0.0795 0.0775 0.1339 0.2456 0.1783 0.1641 0.2656 0.3419 0.3038 0.7614 1.2678 1.3287 0.7218 1.1509 1.3043 0.4125 0.6147 1.2764 0.6933 1.7056 1.2480 1.3412 1.1124 1.1991 1.6459 1.2130 1.2977 1.6084 1.0679 1.1086 1.9120 1.8887 0.9164 1.4400 1.3210 1.0406 2.4314 1.4653 1.4580 1.5860 1.3580 1.3698 1.5365 1.7034 1.6711 1.4658 1.4124 1.3495 1.3613 1.3266 1.3255 1.3601 1.3550 1.3753 1.4286 1.3932 13.5995 12.4522 5.0780 5.0850 5.1150 5.5671 5.6025 5.4655 5.6475 5.7602 5.8684 5.8980 6.0650 6.1288 6.1383 6.1771 6.2584 6.2524 6.2655 0.5640 0.1374 1.1828 0.3717 2.0678 2.3559 3.9535 2.5094 0.4094 1.4669 2.0756 2.4127 13.2960 3.2526 7.1230 4.1212 0.2484 1.4494 1.7264 3.8007 5.9637 3.0786 10.8008 8.5597 3.7264 0.6165 1.8307 25.4964 45.0428 38.5770 31.3340 18.9825 10.0541 109.6084 3.4766 12.9843 4.6525 19.4366 5.0966 43.5042 17.8251 4.1404 70.7757 29.6403 0.1927 247.9679 1.6864 15.2487 2.0552 13.1453 12.8852 3.2457 21.8700 1.0241 19.8281 4.1661 11.3169 22.9128 24.1790 3.9372 0.4272 6.3431 8.9873 12.7670 11.6059 153.8698 268.9762 55.5786 54.6302 214.2293 6.5250 30.4810 19.8601 22.4901 46.2493 54.1255 46.5823 29.7872 6.5667 34.4915 35.2258 48.4017 4.1116 10.6054 8 8 7 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 1 1 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