Gaussian 09 GINC-KIMIK2020 CBGUSER 000236111 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 166.11249999999995 0 1 AuxInfo=1/0/N:13,12,7,6,4,8,9,5,10,11,3,1,2/E:(6,7)(9,10)(12,13)/CRV:9.3,10.3,12.1,13.1/rA:30O1O1NCCCCCCC3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;;s8;s1s3s8;s2s3s9;s7;s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2289.inp" -scrdir="/scratch/" chk=000236111.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 000236111 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 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 12 12 12 13 13 13 10 11 5 10 11 5 6 14 15 16 17 7 18 19 12 20 21 9 10 22 23 11 24 25 13 26 27 28 29 30 1.2045 1.2045 1.4852 1.4291 1.4291 1.5359 1.5335 1.1082 1.1082 1.1147 1.1147 1.5346 1.1077 1.1077 1.5352 1.1072 1.1072 1.5341 1.5227 1.1073 1.1072 1.5227 1.1072 1.1073 1.527 1.1077 1.1077 1.096 1.096 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A56 A57 5 5 10 5 5 5 6 6 14 3 3 3 4 4 16 4 4 4 7 7 18 6 6 6 12 12 20 9 9 9 10 10 22 8 8 8 11 11 24 1 1 3 2 2 3 7 7 7 13 13 26 12 12 12 28 28 29 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 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 10 11 11 6 14 15 14 15 15 4 16 17 16 17 17 7 18 19 18 19 19 12 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 3 8 8 3 9 9 13 26 27 26 27 27 28 29 30 29 30 30 123.5292 123.5294 112.8539 110.6686 109.9658 109.9668 110.0646 110.0637 106.0086 111.0302 108.2078 108.2079 110.651 110.6519 107.9844 111.2155 109.9853 109.9849 109.7609 109.7584 106.0027 111.4251 109.9859 109.983 109.7702 109.7717 105.7487 106.1558 112.3861 112.411 110.1582 110.1664 105.6189 106.1558 112.4106 112.3866 110.1656 110.159 105.619 124.2304 128.3521 107.4137 124.2308 128.3517 107.4137 111.6623 109.883 109.8843 109.6948 109.6958 105.8552 111.6309 111.6298 111.1731 107.3787 107.3981 107.3991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D72 D73 D74 D75 D76 D77 D78 D79 D80 10 10 10 11 11 11 5 5 11 11 5 5 10 10 6 6 6 14 14 14 15 15 15 5 5 5 14 14 14 15 15 15 4 4 4 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 10 10 10 22 22 22 23 23 23 9 9 22 22 23 23 8 8 24 24 25 25 7 7 7 26 26 26 27 27 27 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 5 5 5 5 5 5 10 10 10 10 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 4 16 17 4 16 17 1 8 1 8 2 9 2 9 3 16 17 3 16 17 3 16 17 7 18 19 7 18 19 7 18 19 12 20 21 12 20 21 12 20 21 13 26 27 13 26 27 13 26 27 11 24 25 11 24 25 11 24 25 1 3 1 3 1 3 2 3 2 3 2 3 28 29 30 28 29 30 28 29 30 -88.1777 33.4382 150.2052 88.1749 -150.2092 -33.4422 -3.0904 177.5692 -179.7913 0.8683 3.0926 -177.5666 179.7935 -0.8657 -179.9846 59.8398 -59.8083 58.2004 -61.9752 178.3767 -58.17 -178.3456 62.0063 -179.997 -58.1878 58.1974 -58.24 63.5692 179.9544 58.2454 -179.9454 -63.5602 179.9546 57.9926 -58.0835 58.015 -63.947 179.9769 -58.1081 179.9299 63.8538 179.9836 -58.0615 58.0265 -57.9297 64.0252 -179.8868 57.8996 179.8545 -64.0575 0.0041 -120.5062 120.4924 -120.483 119.0068 0.0053 120.5156 0.0054 -118.9961 -179.807 -0.5025 -57.8879 121.4167 58.239 -122.4565 179.8009 0.4958 -58.2462 122.4487 57.8806 -121.4244 -60.0596 60.1322 -179.9634 177.8771 -61.9311 57.9733 62.006 -177.8022 -57.8978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 180 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= 5652 LenP2D= 18836. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.50D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00290 0.00300 0.00308 0.00321 0.00399 0.00409 0.00565 0.00798 0.00800 0.01119 0.03153 0.03430 0.03467 0.03486 0.03612 0.03885 0.03968 0.04149 0.04779 0.04793 0.04812 0.04839 0.05184 0.05327 0.05488 0.05543 0.05568 0.08111 0.08354 0.08382 0.08396 0.08469 0.08588 0.08607 0.09411 0.11204 0.12043 0.12222 0.12245 0.12255 0.12767 0.15982 0.16000 0.16074 0.21382 0.21905 0.21912 0.22020 0.22384 0.22661 0.23443 0.24996 0.24999 0.26004 0.28358 0.28829 0.28962 0.29053 0.29149 0.29515 0.29636 0.31420 0.32042 0.32110 0.32604 0.32795 0.32801 0.32836 0.32842 0.32844 0.32845 0.32882 0.32887 0.32902 0.32903 0.32921 0.33627 0.34123 0.34131 0.34229 0.36754 0.40330 0.78850 1.02572 RFO step: Lambda=-1.23958035D-06. 1 2 0.00113513 0.00000092 0.00000140 0.00000120 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 A56 A57 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 D72 D73 D74 D75 D76 D77 D78 D79 D80 2.37118 2.37119 2.78562 2.67416 2.67381 2.91992 2.91886 2.09252 2.09248 2.08817 2.08826 2.92010 2.09783 2.09778 2.92117 2.09761 2.09761 2.92395 2.89861 2.08514 2.08517 2.89898 2.08519 2.08507 2.91759 2.09614 2.09610 2.09103 2.09105 2.08919 2.15302 2.15193 1.97814 1.94846 1.90478 1.90428 1.91436 1.91444 1.87604 1.96474 1.87200 1.87166 1.92277 1.92236 1.90855 1.97020 1.91015 1.91003 1.90533 1.90639 1.85838 1.97459 1.90836 1.90868 1.90632 1.90652 1.85559 1.84051 1.97673 1.97765 1.89970 1.90036 1.86703 1.84035 1.97780 1.97668 1.90045 1.89965 1.86705 2.17084 2.22946 1.88287 2.17096 2.22931 1.88291 1.97110 1.90516 1.90518 1.91137 1.91241 1.85500 1.93756 1.93682 1.94613 1.87793 1.88136 1.88127 -1.56555 0.55219 2.60064 1.56056 -2.60489 -0.55644 -0.01842 3.12943 3.13727 0.00193 0.01748 -3.12990 -3.13820 -0.00240 -3.13789 1.05676 -1.05006 1.02621 -1.06233 3.11404 -1.01904 -3.10757 1.06879 -3.13407 -1.00829 1.02205 -1.02055 1.10523 3.13557 1.03616 -3.12124 -1.09090 -3.13927 1.01517 -1.01004 1.01542 -1.11333 -3.13854 -1.01016 -3.13890 1.11907 -3.13534 -1.00480 1.01597 -1.00545 1.12509 -3.13733 1.01741 -3.13523 -1.11447 -0.00071 -2.07764 2.07464 -2.07625 2.13000 -0.00090 2.07615 -0.00079 -2.13169 -3.13571 -0.00064 -1.00956 2.12551 1.01988 -2.12824 3.13738 0.00182 -1.01808 2.12955 1.01141 -2.12415 -1.04252 1.04506 -3.14063 3.11361 -1.08199 1.01550 1.08530 -3.11031 -1.01282 -0.00063 -0.00062 0.00023 0.00003 0.00004 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00002 -0.00003 -0.00002 -0.00001 0.00016 -0.00008 0.00002 0.00001 -0.00008 0.00000 0.00002 -0.00002 -0.00001 -0.00001 -0.00003 -0.00003 -0.00002 0.00001 -0.00002 0.00002 -0.00006 0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00003 0.00004 -0.00002 -0.00001 -0.00003 -0.00001 0.00004 0.00003 -0.00002 0.00005 -0.00005 0.00000 0.00005 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 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 -0.00003 0.00003 -0.00003 -0.00006 0.00000 0.00003 0.00000 0.00006 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00003 0.00002 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00006 -0.00006 -0.00003 0.00009 0.00010 -0.00007 -0.00004 0.00003 0.00003 -0.00002 -0.00002 -0.00002 0.00002 0.00003 -0.00001 0.00003 0.00003 -0.00006 0.00007 0.00002 0.00001 0.00006 0.00001 0.00002 -0.00001 0.00002 0.00002 0.00007 0.00007 0.00005 0.00000 0.00002 -0.00001 0.00006 -0.00002 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00003 0.00004 0.00000 0.00001 -0.00011 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00003 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00003 0.00003 0.00001 0.00002 0.00000 -0.00003 -0.00003 0.00003 0.00001 0.00002 -0.00004 0.00001 -0.00003 -0.00008 0.00009 -0.00003 -0.00008 0.00009 -0.00003 0.00000 -0.00002 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00002 0.00006 -0.00003 0.00003 0.00007 -0.00002 0.00017 0.00007 0.00016 0.00006 -0.00016 -0.00007 -0.00015 -0.00006 -0.00017 -0.00023 -0.00010 -0.00016 -0.00022 -0.00009 -0.00016 -0.00022 -0.00009 -0.00010 -0.00011 -0.00010 -0.00011 -0.00012 -0.00011 -0.00011 -0.00012 -0.00011 -0.00012 -0.00011 -0.00013 -0.00010 -0.00008 -0.00010 -0.00013 -0.00012 -0.00013 -0.00004 -0.00004 -0.00005 -0.00006 -0.00006 -0.00007 -0.00003 -0.00003 -0.00004 0.00000 0.00002 0.00004 -0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00003 -0.00014 -0.00004 -0.00011 0.00000 -0.00016 -0.00006 0.00013 0.00004 0.00014 0.00005 0.00008 -0.00001 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00004 -0.00002 -0.00003 -0.00079 -0.00078 0.00073 0.00015 0.00015 0.00000 0.00005 -0.00002 -0.00002 0.00000 0.00004 0.00003 -0.00010 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0.00052 0.00044 0.00036 0.00042 0.00034 -0.00035 -0.00080 0.00024 -0.00095 -0.00140 -0.00036 0.00011 -0.00034 0.00071 -0.00068 0.00042 -0.00060 0.00049 -0.00050 0.00059 0.00028 0.00017 0.00011 0.00000 0.00024 0.00013 0.00013 0.00028 0.00023 0.00001 0.00016 0.00012 0.00017 0.00032 0.00028 -0.00085 -0.00084 0.00069 0.00024 0.00025 -0.00007 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00008 -0.00008 -0.00010 -0.00006 -0.00005 0.00047 -0.00030 0.00007 0.00004 -0.00030 0.00002 0.00008 -0.00011 -0.00003 -0.00003 -0.00013 -0.00013 -0.00009 -0.00001 -0.00011 0.00011 -0.00024 0.00011 0.00010 0.00016 0.00008 -0.00021 -0.00017 -0.00002 0.00017 0.00002 -0.00005 0.00005 0.00011 -0.00001 -0.00011 -0.00002 0.00004 -0.00002 -0.00011 0.00008 0.00009 0.00001 0.00001 -0.00007 0.00006 -0.00020 -0.00040 0.00057 0.00052 -0.00046 0.00003 -0.00038 -0.00022 0.00051 0.00060 -0.00045 0.00024 -0.00012 -0.00011 0.00025 -0.00015 -0.00009 0.00000 0.00007 0.00002 0.00001 0.00001 -0.00012 0.00008 0.00015 0.00008 0.00001 -0.00017 -0.00016 -0.00014 -0.00023 -0.00008 -0.00070 -0.00079 -0.00065 0.00036 -0.00078 0.00088 -0.00027 0.00036 0.00055 -0.00016 0.00004 0.00050 0.00062 0.00056 0.00038 0.00050 0.00045 0.00051 0.00063 0.00058 0.00132 0.00136 0.00126 0.00141 0.00146 0.00136 0.00130 0.00134 0.00124 0.00086 0.00087 0.00086 0.00081 0.00082 0.00081 0.00083 0.00084 0.00083 0.00037 0.00044 0.00034 0.00040 0.00047 0.00037 0.00033 0.00040 0.00030 -0.00035 -0.00078 0.00028 -0.00098 -0.00141 -0.00035 0.00010 -0.00033 0.00073 -0.00082 0.00038 -0.00071 0.00049 -0.00066 0.00054 0.00041 0.00021 0.00025 0.00005 0.00033 0.00012 0.00010 0.00026 0.00021 0.00000 0.00016 0.00011 0.00013 0.00030 0.00025 2.37032 2.37034 2.78632 2.67440 2.67406 2.91985 2.91887 2.09253 2.09249 2.08815 2.08828 2.92011 2.09776 2.09770 2.92108 2.09755 2.09756 2.92443 2.89831 2.08521 2.08521 2.89868 2.08522 2.08515 2.91749 2.09611 2.09608 2.09090 2.09092 2.08910 2.15302 2.15182 1.97825 1.94823 1.90489 1.90438 1.91452 1.91452 1.87583 1.96457 1.87198 1.87183 1.92280 1.92231 1.90860 1.97032 1.91014 1.90992 1.90531 1.90644 1.85836 1.97447 1.90844 1.90877 1.90633 1.90653 1.85552 1.84058 1.97653 1.97725 1.90027 1.90088 1.86657 1.84038 1.97742 1.97646 1.90095 1.90025 1.86660 2.17108 2.22934 1.88276 2.17121 2.22915 1.88281 1.97110 1.90523 1.90520 1.91138 1.91241 1.85488 1.93764 1.93697 1.94620 1.87794 1.88119 1.88111 -1.56569 0.55197 2.60056 1.55986 -2.60568 -0.55709 -0.01806 3.12864 3.13815 0.00166 0.01784 -3.12935 -3.13836 -0.00236 -3.13739 1.05737 -1.04949 1.02659 -1.06183 3.11449 -1.01852 -3.10695 1.06937 -3.13276 -1.00693 1.02331 -1.01914 1.10669 3.13693 1.03746 -3.11990 -1.08966 -3.13841 1.01605 -1.00918 1.01623 -1.11250 -3.13773 -1.00933 -3.13806 1.11990 -3.13497 -1.00436 1.01631 -1.00505 1.12556 -3.13696 1.01774 -3.13484 -1.11417 -0.00106 -2.07843 2.07492 -2.07723 2.12859 -0.00125 2.07625 -0.00112 -2.13096 -3.13652 -0.00026 -1.01026 2.12600 1.01922 -2.12770 3.13779 0.00203 -1.01783 2.12960 1.01173 -2.12402 -1.04243 1.04532 -3.14042 3.11361 -1.08183 1.01562 1.08543 -3.11001 -1.01257 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000631 0.000075 0.004278 0.001135 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.018453e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 12 12 12 13 13 13 10 11 5 10 11 5 6 14 15 16 17 7 18 19 12 20 21 9 10 22 23 11 24 25 13 26 27 28 29 30 1.2548 1.2548 1.4741 1.4151 1.4149 1.5452 1.5446 1.1073 1.1073 1.105 1.1051 1.5453 1.1101 1.1101 1.5458 1.11 1.11 1.5473 1.5339 1.1034 1.1034 1.5341 1.1034 1.1034 1.5439 1.1092 1.1092 1.1065 1.1065 1.1056 -DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A56 A57 5 5 10 5 5 5 6 6 14 3 3 3 4 4 16 4 4 4 7 7 18 6 6 6 12 12 20 9 9 9 10 10 22 8 8 8 11 11 24 1 1 3 2 2 3 7 7 7 13 13 26 12 12 12 28 28 29 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 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 10 11 11 6 14 15 14 15 15 4 16 17 16 17 17 7 18 19 18 19 19 12 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 3 8 8 3 9 9 13 26 27 26 27 27 28 29 30 29 30 30 123.3591 123.2967 113.339 111.6387 109.1358 109.107 109.6847 109.6896 107.4892 112.5711 107.2575 107.2382 110.1667 110.1432 109.3517 112.8843 109.4437 109.4367 109.1672 109.2283 106.4773 113.1354 109.3411 109.3593 109.2241 109.2355 106.3175 105.4537 113.2582 113.3108 108.8449 108.8825 106.9727 105.444 113.3196 113.2554 108.8875 108.8421 106.974 124.3799 127.7385 107.8805 124.3867 127.7298 107.8826 112.9354 109.1576 109.1586 109.5135 109.5728 106.2838 111.0139 110.9714 111.5048 107.5977 107.7939 107.7889 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 10 10 10 11 11 11 5 5 11 11 5 5 10 10 6 6 6 14 14 14 15 15 15 5 5 5 14 14 14 15 15 15 4 4 4 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 10 10 10 22 22 22 23 23 23 9 9 22 22 23 23 8 8 24 24 25 25 7 7 7 26 26 26 27 27 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 5 5 5 5 5 5 10 10 10 10 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 4 16 17 4 16 17 1 8 1 8 2 9 2 9 3 16 17 3 16 17 3 16 17 7 18 19 7 18 19 7 18 19 12 20 21 12 20 21 12 20 21 13 26 27 13 26 27 13 26 27 11 24 25 11 24 25 11 24 25 1 3 1 3 1 3 2 3 2 3 2 3 28 29 30 28 29 30 28 29 -89.6992 31.6382 149.0057 89.4136 -149.249 -31.8815 -1.0554 179.3029 179.7523 0.1105 1.0015 -179.3302 -179.8056 -0.1373 -179.7878 60.5478 -60.164 58.7976 -60.8668 178.4214 -58.3864 -178.0509 61.2373 -179.5692 -57.7708 58.559 -58.4733 63.3252 179.655 59.3677 -178.8338 -62.504 -179.8668 58.1652 -57.8709 58.179 -63.789 -179.8251 -57.8777 -179.8458 64.1182 -179.6417 -57.5706 58.2107 -57.6081 64.463 -179.7557 58.2932 -179.6357 -63.8545 -0.0405 -119.0402 118.8683 -118.9604 122.0398 -0.0517 118.9545 -0.0452 -122.1367 -179.6629 -0.0367 -57.8433 121.7828 58.435 -121.9389 179.7584 0.1045 -58.3318 122.0143 57.9493 -121.7046 -59.7321 59.8773 -179.945 178.3969 -61.9937 58.184 62.1828 -178.2078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.11249999999995 AuxInfo=1/0/N:13,12,7,6,4,8,9,5,10,11,3,1,2/E:(6,7)(9,10)(12,13)/CRV:9.3,10.3,12.1,13.1/rA:30O1O1NCCCCCCC3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;;s8;s1s3s8;s2s3s9;s7;s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.612011 0.000000 2.330251 2.330253 0.000000 3.597043 3.597023 2.490358 0.000000 2.937688 2.937698 1.485187 1.535881 0.000000 4.747313 4.746928 3.843367 1.533547 2.524559 0.000000 5.771154 5.770878 5.021889 2.531763 3.891660 1.534550 0.000000 2.458798 3.622272 2.379816 4.559278 3.815249 6.021899 7.000448 0.000000 3.622272 2.458796 2.379816 4.559245 3.815248 6.021776 7.000337 1.534075 0.000000 1.204545 3.526220 1.429134 3.369077 2.567687 4.726841 5.794273 1.522695 2.443753 0.000000 3.526218 1.204545 1.429132 3.369052 2.567687 4.726630 5.794117 2.443754 1.522697 2.381454 0.000000 7.025542 7.025809 6.344053 3.898282 5.060875 2.536324 1.535236 8.422921 8.422965 7.143080 7.143203 0.000000 8.156060 8.156091 7.555425 5.065414 6.384701 3.896391 2.533654 9.491801 9.491771 8.285545 8.285546 1.526998 0.000000 3.139181 4.244933 2.733841 1.108162 2.179286 2.178500 2.767417 4.348701 4.650458 3.143004 3.754256 4.195779 5.189836 0.000000 4.244623 3.139120 2.733618 1.108161 2.179298 2.178488 2.767446 4.650115 4.348343 3.753941 3.142778 4.196270 5.190116 1.770134 0.000000 2.646385 3.914188 2.117273 2.192941 1.114673 2.783016 4.208060 4.136854 4.458727 2.704561 3.407265 5.205758 6.590221 2.544790 3.109468 0.000000 3.914160 2.646427 2.117272 2.192950 1.114670 2.782773 4.207936 4.458716 4.136875 3.407253 2.704581 5.205916 6.590259 3.109471 2.545021 1.803399 0.000000 4.589893 5.405749 4.136178 2.177159 2.755898 1.107726 2.175163 6.247216 6.460658 4.817418 5.236252 2.766067 4.187786 2.541129 3.096634 2.549165 3.112402 0.000000 5.406129 4.589173 4.136065 2.177156 2.755969 1.107729 2.175133 6.460578 6.246820 5.236367 4.816949 2.766770 4.188065 3.096641 2.541051 3.112910 2.548970 1.769373 0.000000 5.501260 6.196828 5.149644 2.764095 4.189725 2.177628 1.107166 6.868409 7.062646 5.669200 6.028363 2.175466 2.765340 2.536767 3.091776 4.404643 4.752137 2.539526 3.093748 0.000000 6.197846 5.501359 5.150255 2.764774 4.190181 2.177590 1.107166 7.063539 6.868963 6.029258 5.669594 2.175485 2.765126 3.092834 2.537540 4.752656 4.404749 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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 1.13243 0.85923 0.97391 0.82898 1.23106 1.10589 1.07779 0.38075 0.21979 0.36433 1.13243 0.85923 0.97391 0.82899 1.22856 1.12096 1.06522 0.37825 0.23463 0.35200 1.15931 0.83091 0.83310 0.70268 0.99711 0.98122 1.07973 0.19580 0.04086 0.37812 1.17428 0.81421 0.72606 0.61050 0.85863 0.93021 0.87748 0.03725 0.20722 0.13412 1.17433 0.81423 0.73251 0.65442 0.76148 0.97398 0.89255 0.02579 0.20952 0.13798 1.17428 0.81423 0.72370 0.61612 0.86230 0.91898 0.88352 0.04118 0.19611 0.13477 1.17430 0.81423 0.72540 0.60765 0.86466 0.91726 0.87813 0.04115 0.20612 0.13443 1.17421 0.81422 0.72393 0.64801 0.89778 0.87113 0.93198 0.16155 0.06288 0.23217 1.17421 0.81422 0.72392 0.64804 0.89684 0.87668 0.92738 0.16037 0.07042 0.22599 1.17454 0.81410 0.79738 0.22256 0.87127 0.86054 0.76589 0.11099 0.06734 0.14544 1.17454 0.81410 0.79739 0.22253 0.87227 0.85470 0.77074 0.11024 0.07160 0.14181 1.17429 0.81428 0.72504 0.59925 0.86067 0.91755 0.88255 0.05423 0.19883 0.13207 1.17423 0.81434 0.72637 0.67336 0.89892 0.92214 0.89828 0.18273 0.23404 0.18417 0.51288 0.26597 0.51288 0.26597 0.50604 0.25649 0.50604 0.25649 0.51414 0.28804 0.51414 0.28801 0.51459 0.28901 0.51459 0.28900 0.50597 0.23397 0.50620 0.23599 0.50619 0.23595 0.50597 0.23393 0.51486 0.28668 0.51486 0.28669 0.51502 0.27098 0.51503 0.27097 0.51552 0.26525 0.9067 0.0820 -0.8856 1.2701 -66.1286 -95.8244 -76.3383 0.6509 -4.5831 -1.6850 13.3018 -16.3939 3.0921 0.6509 -4.5831 -1.6850 117.4500 -1.0293 0.6859 -14.0805 1.4312 -6.8003 23.6204 -1.1192 -4.6694 -3.2210 -4678.6435 -748.8972 -280.8647 -10.1184 -60.9224 -15.8291 -27.8522 -20.1147 -12.0494 -952.9322 -853.5437 -141.6646 -8.7228 -11.7092 -6.3959 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:13,12,7,6,4,8,9,5,10,11,3,1,2/E:(6,7)(9,10)(12,13)/CRV:9.3,10.3,12.1,13.1/rA:30O1O1NCCCCCCC3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;;s8;s1s3s8;s2s3s9;s7;s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.686606 0.000000 2.362686 2.362600 0.000000 3.628089 3.621609 2.511760 0.000000 2.940810 2.939473 1.474089 1.545156 0.000000 4.777276 4.766379 3.874012 1.544592 2.556058 0.000000 5.833346 5.829592 5.085849 2.574852 3.943551 1.545250 0.000000 2.506642 3.678988 2.384992 4.611197 3.809605 6.077881 7.108900 0.000000 3.679006 2.506735 2.385040 4.609910 3.809352 6.075377 7.108367 1.547289 0.000000 1.254773 3.557571 1.415102 3.392763 2.543532 4.756705 5.866238 1.533878 2.451875 0.000000 3.557500 1.254778 1.414919 3.389359 2.542626 4.751213 5.864481 2.451873 1.534074 2.364525 0.000000 7.098186 7.088921 6.422286 3.958754 5.135615 2.579613 1.545819 8.538469 8.536347 7.226248 7.221736 0.000000 8.254404 8.255160 7.661211 5.150374 6.480678 3.958485 2.575532 9.646424 9.647161 8.400363 8.400879 1.543924 0.000000 3.168829 4.285986 2.755389 1.107313 2.176095 2.182692 2.811452 4.417070 4.718552 3.179643 3.783275 4.254146 5.275186 0.000000 4.287980 3.158498 2.751763 1.107294 2.175708 2.182741 2.818571 4.713995 4.410172 3.781791 3.171712 4.257520 5.284694 1.785835 0.000000 2.608289 3.905866 2.088171 2.187653 1.105010 2.810907 4.247680 4.100152 4.427361 2.653952 3.362558 5.277084 6.677130 2.520657 3.094752 0.000000 3.905436 2.608346 2.087958 2.187391 1.105062 2.807482 4.249761 4.426612 4.099401 3.362220 2.653401 5.275934 6.681396 3.094941 2.522320 1.803184 0.000000 4.599726 5.417285 4.155819 2.181677 2.779359 1.110124 2.178671 6.285151 6.496903 4.834594 5.244497 2.807865 4.244390 2.536501 3.097790 2.577022 3.131910 0.000000 5.431944 4.585171 4.157831 2.181566 2.785555 1.110097 2.179444 6.499246 6.280339 5.252134 4.827527 2.806448 4.247587 3.097741 2.530950 3.146727 2.579789 1.778697 0.000000 5.565047 6.269903 5.216650 2.804898 4.235899 2.180841 1.110009 6.991291 7.186109 5.751924 6.107003 2.179822 2.799736 2.585286 3.149158 4.433545 4.785838 2.532335 3.095589 0.000000 6.268084 5.565824 5.216580 2.802865 4.239238 2.181073 1.110005 7.181726 6.988663 6.104746 5.751276 2.179968 2.805304 3.134480 2.590951 4.786787 4.444581 3.095214 2.535741 1.776677 0.000000 2.835236 4.402263 3.128937 5.472651 4.481865 6.865113 7.989791 1.103410 2.227095 2.159553 3.222602 9.366122 10.534313 5.293410 5.681343 4.578359 5.030869 6.949099 7.251879 7.875405 8.141490 0.000000 2.839045 4.404491 3.130365 4.982820 4.477352 6.484275 7.329223 1.103424 2.227752 2.160050 3.223047 8.810129 9.789163 4.579939 5.024221 4.780004 5.216435 6.722468 7.032461 7.067559 7.359689 1.773667 0.000000 4.405518 2.838636 3.130950 4.981693 4.477607 6.481329 7.329196 2.227869 1.103435 3.223733 2.160296 8.807679 9.791097 5.029131 4.573083 5.217194 4.780356 7.031039 6.714772 7.367701 7.063734 2.999965 2.420740 0.000000 4.401238 2.835810 3.128381 5.470415 4.480836 6.861035 7.988536 2.227029 1.103370 3.221879 2.159660 9.362526 10.534872 5.685120 5.285788 5.031479 4.576195 7.246472 6.943148 8.144464 7.874028 2.418641 3.000294 1.773658 0.000000 6.977259 7.535379 6.590987 4.243890 5.244273 2.802735 2.178381 8.683608 8.836588 7.274061 7.549770 1.109230 2.181327 4.444497 4.787559 5.150388 5.447695 2.573401 3.123268 2.535079 3.093622 9.423872 8.984571 9.215709 9.642987 0.000000 7.553113 6.965146 6.595194 4.245820 5.252227 2.807766 2.178380 8.840741 8.680240 7.559609 7.269210 1.109211 2.182077 4.786376 4.442683 5.463118 5.157128 3.134415 2.577340 3.093518 2.531111 9.650976 9.218118 8.977062 9.419863 1.775026 0.000000 8.606976 8.113010 7.790871 5.309517 6.704804 4.283854 2.842300 9.743513 9.603151 8.610615 8.365330 2.198487 1.106527 5.495333 5.210172 7.069857 6.845548 4.811582 4.474720 3.160266 2.619255 10.692620 9.855291 9.638150 10.491802 3.108203 2.549207 0.000000 8.103342 8.610569 7.787366 5.308176 6.698270 4.280198 2.842786 9.600750 9.745999 8.359730 8.611929 2.197957 1.106538 5.199049 5.509526 6.829054 7.067812 4.463473 4.811135 2.613796 3.170280 10.487106 9.636645 9.862910 10.694042 2.546459 3.108336 1.785829 0.000000 9.157481 9.154046 8.585697 6.090567 7.332267 4.777421 3.538915 10.633550 10.633055 9.344723 9.343136 2.203942 1.105550 6.265133 6.272095 7.455980 7.458028 4.932880 4.934377 3.817026 3.820636 11.490365 10.816278 10.816306 11.489116 2.529480 2.529416 1.787267 1.787218 0.000000 1.6830508 0.2738958 0.2498079 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 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= 5638 LenP2D= 18739. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.49D-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= 161 161 161 161 161 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -595.332180506907 -595.207936476620 0.124244030287 -595.597754515278 -0.389818038658 -595.655562522458 -0.057808007180 -595.704559737711 -0.048997215254 -595.717683693789 -0.013123956078 -595.718411446730 -0.000727752941 -595.718428650823 -0.000017204093 -595.718512015611 -0.000083364788 -595.718511518456 0.000000497155 -595.718512227728 -0.000000709272 -595.718512238563 -0.000000010835 -595.718512248328 -0.000000009765 -595.718512248685 -0.000000000357 -595.718512248740 -0.000000000054 -595.718512248736 0.000000000004 -595.718512249 16 5.932033080291e+02 -2.960471763917e+03 9.855910177021e+02 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. 3.56734737e-01 3.22698800e-02 -3.48407215e-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 -0.023318148 -0.071142819 0.006286401 -0.024536689 0.068686813 0.017981406 0.003112790 -0.000030062 0.000595429 0.001189126 0.000007186 0.000157547 0.009336182 -0.000089382 0.001724639 0.001214182 0.000305226 -0.003562482 -0.001512969 -0.000405222 0.004694844 0.010486576 -0.003487406 -0.006001924 0.010517140 0.004629856 -0.005323608 0.014744705 0.067893920 -0.000922060 0.015865160 -0.066574293 -0.012113013 -0.000865447 0.000015919 -0.000160528 -0.006038001 -0.000152735 0.001115344 0.000283514 -0.001214162 0.001953387 0.000318039 0.000902784 0.002203128 0.001701790 0.003898124 -0.004488414 0.001771281 -0.003079547 -0.005048036 -0.000048839 -0.001646882 -0.000308668 -0.000040961 0.001650827 0.000024708 0.000022379 -0.002018572 -0.000081122 0.000025852 0.002017814 0.000304406 -0.003328010 -0.000688711 0.000714573 -0.002458087 -0.000809103 0.002094254 -0.002447595 0.000449944 0.002198084 -0.003356898 0.000496214 0.000817374 0.000858731 -0.001133645 -0.000075133 0.000880502 0.001139620 0.000172955 0.001047088 0.005965801 -0.003114708 0.001156983 -0.005338464 -0.004062232 -0.006580377 -0.000249043 0.002223448 0.071142819 0.015540781 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -595.726705848349 -595.727423923990 -0.000718075641 -595.727340105334 0.000083818657 -595.727437553846 -0.000097448513 -595.727440215623 -0.000002661777 -595.727559443677 -0.000119228053 -595.727559565559 -0.000000121882 -595.727559565795 -0.000000000236 -595.727559601525 -0.000000035730 -595.727559601767 -0.000000000242 -595.727559602036 -0.000000000270 -595.727559602038 -0.000000000001 -595.727559602 12 5.927596706318e+02 -2.947239172721e+03 9.792106060711e+02 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. (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 -18.762362 -18.762342 -14.060845 -10.023335 -10.023297 -9.940788 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-0.00004 -0.06981 0.04131 -0.00213 -0.04818 -0.02400 -0.08494 0.06697 -0.00178 -0.00388 0.00415 0.00005 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 1.13253 0.85916 0.97725 0.85403 1.23464 1.07229 1.06673 0.39893 0.23934 0.37788 1.13253 0.85916 0.97724 0.85406 1.23162 1.08929 1.05278 0.39628 0.25402 0.36590 1.15929 0.83092 0.83526 0.68775 1.00359 0.98466 1.08240 0.17779 0.02751 0.37471 1.17429 0.81422 0.72587 0.61602 0.85121 0.93235 0.87656 0.03852 0.19887 0.13654 1.17431 0.81423 0.73370 0.64702 0.76246 0.98326 0.89369 0.01970 0.20942 0.13772 1.17430 0.81424 0.72339 0.62210 0.85490 0.91858 0.88143 0.04061 0.18902 0.13798 1.17432 0.81424 0.72494 0.61423 0.85752 0.91650 0.87614 0.04042 0.20421 0.13686 1.17422 0.81423 0.72449 0.65238 0.89157 0.86714 0.93512 0.15435 0.06590 0.23178 1.17422 0.81423 0.72447 0.65241 0.89038 0.87343 0.92995 0.15308 0.07329 0.22586 1.17460 0.81412 0.79755 0.24425 0.86713 0.84796 0.75071 0.11336 0.05985 0.15790 1.17460 0.81412 0.79751 0.24440 0.86822 0.84252 0.75512 0.11230 0.06480 0.15384 1.17431 0.81429 0.72466 0.60693 0.85267 0.91728 0.87948 0.05345 0.19694 0.13582 1.17426 0.81436 0.72491 0.68465 0.89008 0.91642 0.89269 0.17918 0.23264 0.18622 0.51276 0.26963 0.51277 0.26918 0.50926 0.24967 0.50925 0.24984 0.51306 0.29344 0.51305 0.29289 0.51334 0.29372 0.51336 0.29342 0.50690 0.22950 0.50703 0.23075 0.50703 0.23074 0.50692 0.22945 0.51408 0.28935 0.51409 0.28905 0.51084 0.27855 0.51084 0.27858 0.51129 0.27238 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 -0.212779 -0.212866 -0.163880 -0.364447 -0.375502 -0.356547 -0.359374 -0.511182 -0.511317 0.172586 0.172577 -0.355834 -0.695416 0.217606 0.218049 0.241076 0.240915 0.193497 0.194051 0.192937 0.193221 0.263601 0.262224 0.262234 0.263631 0.196561 0.196864 0.210608 0.210576 0.216329 0.00000 3.90806096e-01 3.31870070e-02 -3.28437587e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9933 0.0844 -0.8348 1.3003 -65.3406 -96.8572 -76.7340 0.6720 -4.3595 -1.8135 14.3033 -17.2133 2.9099 0.6720 -4.3595 -1.8135 116.3958 -0.9192 1.6341 -16.5926 1.5455 -6.1541 23.8000 -1.1432 -4.4065 -3.5382 -4782.9491 -771.0516 -270.1347 -10.1111 -59.3451 -15.1671 -30.9635 -21.7764 -14.1210 -979.7685 -873.9207 -142.3737 -9.8333 -12.5224 -6.4973 0 -595.7275596 9.737E-9 1.446E-4 10.6341798,-12.7976555,2.1634757,0.4995921,-3.2411475,-1.3483114 C01 [X(C10H17N1O2)] 0.3908061 0.033187 -0.3284376 @ 0.000226823 0.000581381 -0.000129938 0.000242774 -0.000542586 -0.000173883 0.000200160 -0.000014391 -0.000143867 0.000025548 0.000007236 -0.000006850 -0.000230830 -0.000019299 0.000162611 -0.000013230 -0.000009528 0.000050235 -0.000019226 -0.000004765 -0.000009945 -0.000188350 -0.000250329 0.000027746 -0.000186678 0.000259759 0.000077266 -0.000140988 -0.000569436 0.000118054 -0.000180031 0.000525647 0.000202934 0.000015396 -0.000000913 -0.000014049 0.000036686 -0.000002022 -0.000005687 0.000002029 0.000019762 -0.000026064 0.000004937 -0.000000205 -0.000000540 0.000006624 -0.000006897 -0.000036313 -0.000014622 -0.000017272 -0.000005834 0.000007860 0.000005879 -0.000018746 0.000009738 -0.000025023 -0.000010646 -0.000008523 0.000022867 0.000002428 -0.000002939 -0.000005538 0.000009860 0.000052532 0.000012538 -0.000051718 0.000062071 0.000044523 -0.000027049 0.000063806 -0.000011029 -0.000005112 0.000053580 -0.000005648 -0.000026606 -0.000001375 0.000001839 -0.000001449 -0.000001052 -0.000019586 0.000010936 -0.000015554 -0.000015481 0.000032396 -0.000020313 0.000034550 0.000018598 0.000013148 0.000003965 -0.000018768 166.11249999999995 AuxInfo=1/0/N:13,12,7,6,4,8,9,5,10,11,3,1,2/E:(6,7)(9,10)(12,13)/CRV:9.3,10.3,12.1,13.1/rA:30O1O1NCCCCCCC3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;;s8;s1s3s8;s2s3s9;s7;s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000236111 EM64L-G09RevD.01 16-Dec-2017 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:13,12,7,6,4,8,9,5,10,11,3,1,2/E:(6,7)(9,10)(12,13)/CRV:9.3,10.3,12.1,13.1/rA:30O1O1NCCCCCCC3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;;s8;s1s3s8;s2s3s9;s7;s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2778.inp" -scrdir="/scratch/" chk=000236111-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 000236111 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| 0.000577 0.000146 0.078442 0.030873 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.568569e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 779.5413698253 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:13,12,7,6,4,8,9,5,10,11,3,1,2/E:(6,7)(9,10)(12,13)/CRV:9.3,10.3,12.1,13.1/rA:30O1O1NCCCCCCC3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;;s8;s1s3s8;s2s3s9;s7;s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.686606 0.000000 2.362686 2.362601 0.000000 3.628088 3.621609 2.511760 0.000000 2.940810 2.939474 1.474088 1.545156 0.000000 4.777276 4.766379 3.874011 1.544592 2.556058 0.000000 5.833346 5.829592 5.085849 2.574853 3.943552 1.545251 0.000000 2.506642 3.678988 2.384992 4.611197 3.809605 6.077880 7.108900 0.000000 3.679005 2.506735 2.385040 4.609910 3.809351 6.075377 7.108366 1.547288 0.000000 1.254773 3.557571 1.415102 3.392763 2.543532 4.756705 5.866238 1.533878 2.451874 0.000000 3.557499 1.254779 1.414919 3.389359 2.542625 4.751212 5.864481 2.451872 1.534074 2.364524 0.000000 7.098186 7.088921 6.422286 3.958754 5.135615 2.579613 1.545819 8.538469 8.536346 7.226248 7.221735 0.000000 8.254404 8.255160 7.661211 5.150374 6.480678 3.958485 2.575532 9.646424 9.647161 8.400363 8.400878 1.543924 0.000000 3.168830 4.285986 2.755388 1.107312 2.176095 2.182691 2.811451 4.417071 4.718552 3.179644 3.783275 4.254145 5.275185 0.000000 4.287979 3.158499 2.751762 1.107294 2.175708 2.182741 2.818571 4.713995 4.410171 3.781791 3.171712 4.257520 5.284694 1.785834 0.000000 2.608289 3.905866 2.088171 2.187653 1.105010 2.810907 4.247680 4.100152 4.427361 2.653952 3.362558 5.277085 6.677130 2.520657 3.094751 0.000000 3.905435 2.608346 2.087957 2.187391 1.105062 2.807482 4.249761 4.426611 4.099400 3.362220 2.653400 5.275934 6.681396 3.094941 2.522319 1.803184 0.000000 4.599726 5.417285 4.155819 2.181677 2.779359 1.110124 2.178671 6.285152 6.496903 4.834595 5.244497 2.807864 4.244389 2.536501 3.097790 2.577022 3.131910 0.000000 5.431944 4.585171 4.157831 2.181566 2.785555 1.110096 2.179444 6.499245 6.280338 5.252134 4.827527 2.806448 4.247587 3.097740 2.530950 3.146727 2.579789 1.778697 0.000000 5.565047 6.269903 5.216649 2.804898 4.235899 2.180842 1.110010 6.991291 7.186108 5.751924 6.107002 2.179823 2.799736 2.585286 3.149158 4.433546 4.785838 2.532335 3.095589 0.000000 6.268084 5.565824 5.216579 2.802865 4.239237 2.181073 1.110005 7.181726 6.988662 6.104746 5.751275 2.179968 2.805304 3.134479 2.590951 4.786787 4.444580 3.095214 2.535740 1.776678 0.000000 2.835236 4.402263 3.128938 5.472651 4.481865 6.865113 7.989791 1.103410 2.227095 2.159553 3.222602 9.366122 10.534313 5.293411 5.681342 4.578359 5.030869 6.949100 7.251878 7.875405 8.141490 0.000000 2.839044 4.404490 3.130365 4.982820 4.477351 6.484274 7.329223 1.103424 2.227752 2.160049 3.223047 8.810128 9.789163 4.579940 5.024220 4.780003 5.216434 6.722468 7.032460 7.067558 7.359688 1.773666 0.000000 4.405518 2.838636 3.130951 4.981694 4.477607 6.481329 7.329197 2.227869 1.103436 3.223733 2.160296 8.807679 9.791097 5.029132 4.573083 5.217195 4.780356 7.031040 6.714772 7.367702 7.063734 2.999965 2.420740 0.000000 4.401237 2.835810 3.128381 5.470415 4.480836 6.861034 7.988536 2.227028 1.103370 3.221878 2.159660 9.362525 10.534872 5.685120 5.285787 5.031478 4.576194 7.246471 6.943147 8.144463 7.874027 2.418641 3.000294 1.773658 0.000000 6.977259 7.535379 6.590986 4.243889 5.244273 2.802735 2.178380 8.683608 8.836587 7.274061 7.549769 1.109230 2.181327 4.444496 4.787559 5.150388 5.447695 2.573400 3.123267 2.535079 3.093622 9.423872 8.984570 9.215709 9.642986 0.000000 7.553113 6.965146 6.595194 4.245820 5.252227 2.807766 2.178380 8.840741 8.680239 7.559609 7.269210 1.109210 2.182078 4.786376 4.442683 5.463118 5.157128 3.134415 2.577339 3.093519 2.531110 9.650976 9.218117 8.977062 9.419863 1.775025 0.000000 8.606976 8.113010 7.790871 5.309517 6.704804 4.283854 2.842300 9.743513 9.603151 8.610615 8.365329 2.198486 1.106527 5.495333 5.210172 7.069857 6.845547 4.811582 4.474719 3.160266 2.619255 10.692620 9.855290 9.638151 10.491801 3.108203 2.549207 0.000000 8.103342 8.610569 7.787365 5.308176 6.698270 4.280198 2.842785 9.600750 9.745999 8.359730 8.611929 2.197957 1.106538 5.199049 5.509526 6.829054 7.067812 4.463473 4.811134 2.613796 3.170281 10.487106 9.636644 9.862911 10.694041 2.546458 3.108336 1.785829 0.000000 9.157481 9.154046 8.585697 6.090568 7.332268 4.777422 3.538915 10.633550 10.633055 9.344724 9.343136 2.203942 1.105551 6.265133 6.272096 7.455981 7.458028 4.932880 4.934378 3.817027 3.820637 11.490365 10.816278 10.816307 11.489116 2.529480 2.529416 1.787267 1.787219 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:13,12,7,6,4,8,9,5,10,11,3,1,2/E:(6,7)(9,10)(12,13)/CRV:9.3,10.3,12.1,13.1/rA:30O1O1NCCCCCCC3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;;s8;s1s3s8;s2s3s9;s7;s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6830510 0.2738958 0.2498079 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= 5638 LenP2D= 18739. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.49D-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= 161 161 161 161 161 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -595.338394889292 -595.125035032479 0.213359856812 -595.597032585767 -0.471997553287 -595.690293814902 -0.093261229135 -595.713350060131 -0.023056245229 -595.726991554427 -0.013641494296 -595.727472866628 -0.000481312201 -595.727484416513 -0.000011549884 -595.727505942626 -0.000021526113 -595.727504876427 0.000001066199 -595.727506464388 -0.000001587961 -595.727506493008 -0.000000028620 -595.727506512753 -0.000000019745 -595.727506515090 -0.000000002337 -595.727506515144 -0.000000000055 -595.727506515142 0.000000000002 -595.727506515 16 5.927598910790e+02 -2.947239600926e+03 9.792108335068e+02 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=93792017. 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= 2.17D+02 1.02D+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= 1.16D+02 2.23D+00. 90 vectors produced by pass 2 Test12= 6.13D-15 1.08D-09 XBig12= 4.27D-01 9.67D-02. 90 vectors produced by pass 3 Test12= 6.13D-15 1.08D-09 XBig12= 1.61D-04 2.16D-03. 47 vectors produced by pass 4 Test12= 6.13D-15 1.08D-09 XBig12= 7.95D-09 1.18D-05. 4 vectors produced by pass 5 Test12= 6.13D-15 1.08D-09 XBig12= 2.57D-13 5.97D-08. 1 vectors produced by pass 6 Test12= 6.13D-15 1.08D-09 XBig12= 1.03D-16 1.62D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 412 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 143.280 0.020 121.210 7.430 -0.022 91.894 180.776 0.099 259.185 14.799 -0.176 149.691 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1195S 2017-12-16T14:41:07.000+01:00 -18.76236 -18.76234 -14.06084 -10.02333 -10.02329 -9.94078 -9.93089 -9.93081 -9.89833 -9.89335 -9.88856 -9.88835 -9.87911 -0.98400 -0.96468 -0.88273 -0.75869 -0.72537 -0.69206 -0.64627 -0.63962 -0.59128 -0.57172 -0.53403 -0.51529 -0.49243 -0.46001 -0.43411 -0.42718 -0.41404 -0.39768 -0.39286 -0.39086 -0.37874 -0.36852 -0.36275 -0.36112 -0.35427 -0.35157 -0.33748 -0.31639 -0.30855 -0.30808 -0.28757 -0.28523 -0.27970 -0.27531 -0.24200 -0.23828 -0.21675 -0.07170 -0.02403 0.06460 0.08140 0.08724 0.09038 0.09616 0.09912 0.10692 0.12181 0.12867 0.13190 0.13929 0.14175 0.14949 0.15089 0.16630 0.16916 0.17886 0.17952 0.18949 0.19594 0.20112 0.21370 0.21415 0.22227 0.23138 0.23823 0.24145 0.24270 0.24511 0.25309 0.25455 0.26644 0.27862 0.28552 0.30453 0.31134 0.31177 0.33287 0.33573 0.34017 0.34945 0.35628 0.36745 0.37807 0.37828 0.38869 0.39740 0.42706 0.43822 0.44772 0.46360 0.48059 0.49118 0.49817 0.50475 0.52811 0.54219 0.54927 0.58700 0.59029 0.62218 0.67030 0.68238 0.68899 0.76806 0.79068 0.79083 0.81247 0.83890 0.86562 0.88922 0.89977 0.90441 0.92812 0.95446 0.98673 0.99548 1.00046 1.00548 1.02302 1.03490 1.07569 1.08062 1.08566 1.10133 1.12607 1.14416 1.15933 1.16426 1.18556 1.18733 1.23785 1.26374 1.31671 1.42096 1.42528 1.51729 1.65697 1.67275 22.34420 22.43901 22.48657 22.55816 22.56221 22.60194 22.64281 22.64285 22.67044 22.67941 31.47062 41.52784 41.53664 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 -0.212788 -0.212862 -0.163938 -0.364440 -0.375432 -0.356554 -0.359355 -0.511216 -0.511171 0.172647 0.172567 -0.355850 -0.695400 0.217601 0.218034 0.241059 0.240900 0.193493 0.194051 0.192934 0.193214 0.263595 0.262216 0.262182 0.263583 0.196565 0.196863 0.210606 0.210571 0.216326 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 -0.212788 -0.212862 -0.163938 0.071194 0.106527 0.030990 0.026793 0.014595 0.014594 0.172647 0.172567 0.037578 -0.057897 0.00000 3.90218512e-01 -8.17461249e-04 3.30879396e-01 1.43280237e+02 2.03456798e-02 1.21209719e+02 7.42955656e+00 -2.15597505e-02 9.18942319e+01 -26.6477 -7.2421 -4.1036 -0.0004 0.0005 0.0006 8.3923 36.5792 51.4303 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 -13.0183 36.1775 51.3616 55.2256 82.1910 107.2108 116.1012 127.0150 140.0791 227.2800 237.3082 269.2430 288.9530 369.3252 425.0578 457.5255 540.1485 543.7779 577.5747 609.7224 654.3109 722.5116 725.1917 741.4487 781.8626 823.5478 869.7618 890.0117 952.3642 1000.4788 1006.1760 1010.9508 1014.4468 1027.5160 1060.4238 1074.3684 1080.7375 1120.7978 1131.6425 1141.2870 1189.4625 1206.8923 1229.5842 1238.0894 1250.9658 1269.1320 1287.8077 1289.0291 1294.6489 1295.9393 1338.3556 1341.4184 1345.9794 1356.9196 1376.3377 1391.7948 1439.0548 1447.5207 1455.1485 1463.7672 1464.0008 1471.9513 1479.0994 1480.7945 1487.5175 1625.9103 1692.1944 2953.5922 2957.5912 2968.0400 2972.2806 2985.4342 2990.3160 3006.6752 3014.1904 3026.0866 3029.4132 3035.8698 3047.1134 3068.7387 3071.1894 3078.4799 3084.0094 3096.4275 3.0422 2.1296 3.5383 2.6797 1.8225 5.1454 1.7980 2.1589 4.9373 4.3094 1.1174 2.7123 3.9904 6.6317 2.8177 3.8383 4.0505 3.4850 3.1951 5.6241 5.7775 4.9157 1.0671 1.1107 1.2131 1.5295 1.3282 1.8999 1.7532 3.8163 1.4348 2.1469 2.7928 3.0614 3.7946 3.8110 2.2877 2.6299 2.6411 1.2280 1.9191 1.1136 1.7319 1.2847 1.6696 1.3263 1.1762 1.3043 1.3068 1.1180 1.8240 1.3558 2.2727 1.6384 1.6364 1.2172 1.0760 1.0951 1.0990 1.0775 1.0662 1.0765 1.0420 1.0786 1.0872 12.1469 11.2910 1.0589 1.0588 1.0587 1.0368 1.0588 1.0980 1.1015 1.0579 1.0593 1.1040 1.0634 1.1042 1.1008 1.0993 1.1033 1.1064 1.1016 0.0003 0.0016 0.0055 0.0048 0.0073 0.0348 0.0143 0.0205 0.0571 0.1312 0.0371 0.1158 0.1963 0.5330 0.2999 0.4734 0.6963 0.6072 0.6280 1.2319 1.4573 1.5119 0.3307 0.3598 0.4369 0.6112 0.5920 0.8867 0.9369 2.2507 0.8558 1.2928 1.6933 1.9043 2.5141 2.5917 1.5743 1.9465 1.9928 0.9424 1.5998 0.9557 1.5427 1.1603 1.5394 1.2586 1.1493 1.2769 1.2905 1.1063 1.9250 1.4374 2.4259 1.7774 1.8263 1.3892 1.3128 1.3519 1.3711 1.3602 1.3464 1.3742 1.3431 1.3935 1.4173 18.9194 19.0495 5.4424 5.4569 5.4948 5.3965 5.5600 5.7846 5.8671 5.6629 5.7151 5.9695 5.7745 6.0405 6.1075 6.1090 6.1603 6.1998 6.2230 0.1423 0.1760 1.2959 0.2374 0.0002 12.1549 0.1744 0.0119 2.0289 2.5028 0.0298 4.5910 1.7895 19.2511 0.9215 1.3958 0.0248 0.0076 5.9113 4.7236 36.1147 0.6730 11.8542 3.3237 9.2153 16.9339 1.2801 3.3158 5.7867 19.5903 0.5113 0.0053 10.8070 4.7746 2.9275 7.4864 0.8250 10.7788 126.8782 0.8663 31.0471 0.0537 37.9356 1.4210 32.8309 9.6400 4.0652 0.5840 0.1118 0.3812 72.9158 38.7352 97.6331 0.4345 46.9454 11.2441 0.6577 23.7187 17.9122 1.0645 0.1397 1.2332 12.5048 4.6789 22.9263 571.6886 11.7959 0.5123 10.9238 87.4004 33.2717 29.7759 0.4379 0.4953 30.7778 13.6196 26.8240 3.4507 45.8595 87.8290 53.4046 0.0015 15.9865 9.5196 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 0.16 0.04 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