Gaussian 09 GINC-KIMIK2022 CBGUSER 000213061 EM64L-G09RevD.01 17-Nov-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 222.1326999999999 0 1 AuxInfo=1/0/N:10,7,17,15,16,12,13,9,8,11,14,6,5,3,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,15.1/rA:34OOOO1NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s2s6;s3s6;s7;s1;s11;s11;s2s4s5;s12;s13;s15s16;s7;s7;s8;s8;s9;s9;s10;s10;s10;s3;s12;s13;s15;s16;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5410.inp" -scrdir="/scratch/" chk=000213061.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 000213061 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 15 15 16 16 17 6 11 8 14 9 27 14 14 33 34 7 8 9 10 18 19 20 21 22 23 24 25 26 12 13 15 28 16 29 17 30 17 31 32 1.4614 1.3924 1.4545 1.3891 1.4283 0.9879 1.2136 1.3858 1.0088 1.0103 1.5379 1.5394 1.5493 1.523 1.1146 1.1077 1.1071 1.1077 1.1063 1.1051 1.0983 1.0949 1.0982 1.4007 1.4018 1.3963 1.0905 1.3968 1.0868 1.4 1.0895 1.3998 1.0897 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 9 14 14 33 1 1 1 7 7 8 6 6 6 10 10 18 2 2 2 6 6 20 3 3 3 6 6 22 7 7 7 24 24 25 1 1 12 11 11 15 11 11 16 2 2 4 12 12 17 13 13 17 15 15 16 1 2 3 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 14 27 33 34 34 7 8 9 8 9 9 10 18 19 18 19 19 6 20 21 20 21 21 6 22 23 22 23 23 24 25 26 25 26 26 12 13 13 15 28 28 16 29 29 4 5 5 17 30 30 17 31 31 16 32 32 119.366 116.3354 109.1101 120.5088 118.6891 116.9929 109.0403 111.801 99.191 110.7256 112.8537 112.7014 113.7369 107.4898 110.048 109.2993 110.1807 105.7394 111.4178 101.4834 109.7341 112.219 111.382 110.1878 110.1574 104.3515 109.2993 111.9452 111.017 109.8486 111.7384 112.6709 110.5631 107.9467 106.6079 107.0112 119.7399 117.701 122.2669 118.3537 119.9182 121.717 118.3103 120.1679 121.5133 123.8641 108.7097 127.38 120.3935 119.7194 119.8869 120.3935 119.6944 119.9121 120.2803 119.8649 119.8541 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 6 6 14 14 14 8 8 27 27 27 33 33 34 34 1 1 1 8 8 8 9 9 9 1 1 1 7 7 7 9 9 9 1 1 1 7 7 7 8 8 8 6 6 6 18 18 18 19 19 19 1 1 13 13 1 1 12 12 11 11 28 28 11 11 29 29 12 12 30 30 13 13 31 31 1 1 1 1 1 2 2 2 2 2 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 6 6 6 11 11 8 8 8 14 14 9 9 9 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 7 8 9 12 13 6 20 21 4 5 6 22 23 2 4 2 4 10 18 19 10 18 19 10 18 19 2 20 21 2 20 21 2 20 21 3 22 23 3 22 23 3 22 23 24 25 26 24 25 26 24 25 26 15 28 15 28 16 29 16 29 17 30 17 30 17 31 17 31 16 32 16 32 15 32 15 32 61.0834 -61.6859 179.2503 84.172 -101.8942 -93.4564 146.9278 30.3767 1.3404 -176.3486 59.0015 179.3227 -63.2298 -11.1979 171.217 -168.5669 13.8481 179.3479 58.2094 -56.4828 -57.2407 -178.3792 66.9287 70.1508 -50.9877 -165.6799 -46.0023 67.0289 -168.8968 -167.8069 -54.7757 69.2986 64.7181 177.7493 -58.1764 -62.9276 -178.5586 58.2835 52.3385 -63.2924 173.5497 178.6807 63.0497 -60.1082 -54.5319 67.2073 -173.1011 65.5903 -172.6706 -52.9789 -178.6296 -56.8904 62.8012 173.7653 -5.0452 0.1183 -178.6922 -173.7322 5.2228 0.0379 178.9929 0.0437 -179.7748 178.8318 -0.9867 -0.3577 179.6387 -179.2979 0.6985 -0.3615 179.9444 179.4566 -0.2374 0.5227 -179.7833 -179.4737 0.2204 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 204 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 34 34 34 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= 9316 NPrTT= 47379 LenC2= 8591 LenP2D= 28283. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 8.51D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00242 0.00329 0.00386 0.00467 0.00958 0.01242 0.01323 0.01524 0.01867 0.01922 0.01968 0.02068 0.02088 0.02091 0.02100 0.02106 0.02112 0.02115 0.02118 0.02497 0.03347 0.04029 0.04772 0.05037 0.05309 0.05429 0.05666 0.05705 0.05896 0.06234 0.07007 0.08492 0.08836 0.11578 0.11957 0.12590 0.13769 0.14018 0.14878 0.15791 0.15974 0.15995 0.15999 0.15999 0.16000 0.16003 0.16024 0.16048 0.16139 0.16898 0.17538 0.21747 0.21999 0.22082 0.22626 0.23151 0.23542 0.24681 0.25107 0.25254 0.26586 0.27303 0.28318 0.29513 0.30651 0.31305 0.32190 0.32804 0.32859 0.33033 0.33126 0.33393 0.33881 0.34003 0.34258 0.34720 0.34858 0.34879 0.35046 0.35157 0.36965 0.39238 0.41231 0.41790 0.42390 0.45584 0.45705 0.45831 0.46028 0.46097 0.46784 0.47135 0.47585 0.49651 0.49989 0.85971 RFO step: Lambda=-1.68900303D-07. 1 2 0.00143784 0.00000065 0.00000047 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 2.87024 2.67975 2.79771 2.67478 2.76401 1.87735 2.37256 2.59840 1.92202 1.91981 2.93104 2.90867 2.92117 2.92184 2.08960 2.09329 2.08352 2.08668 2.08081 2.09337 2.08687 2.08802 2.08779 2.67725 2.67496 2.67017 2.06903 2.67063 2.06931 2.67377 2.07113 2.67352 2.07081 2.07007 2.09403 2.01899 1.85028 2.10329 2.07171 2.10804 1.89311 1.94723 1.75821 1.92779 1.97066 1.96008 2.01876 1.85696 1.89602 1.90280 1.91051 1.87313 1.96574 1.84041 1.88927 1.93096 1.91691 1.91872 1.93925 1.85553 1.93143 1.93333 1.90002 1.90397 1.94925 1.96581 1.91308 1.88687 1.87278 1.87215 2.09754 2.07941 2.10238 2.08454 2.07865 2.11981 2.08778 2.08024 2.11504 2.17523 1.90244 2.20551 2.10285 2.08600 2.09428 2.09996 2.08777 2.09545 2.08875 2.09754 2.09686 1.11934 -1.00791 -3.09117 1.46335 -1.77209 -1.83444 2.34122 0.28841 -0.03531 3.10940 0.92937 3.03431 -1.18360 -0.02521 3.11957 3.13458 -0.00383 3.10810 0.99239 -1.01930 -1.03598 3.13149 1.11979 1.17504 -0.94067 -2.95237 -0.96884 1.08598 -3.07592 -3.07594 -1.02112 1.10017 0.99034 3.04516 -1.11674 -1.00930 -3.06767 1.12201 1.00617 -1.05220 3.13748 -3.08327 1.14154 -0.95196 -0.99640 1.13087 -3.06950 1.09447 -3.06144 -0.97863 3.13862 -1.01729 1.06552 3.06183 -0.05938 0.01533 -3.10588 -3.05670 0.06757 -0.00922 3.11504 -0.00862 -3.13901 3.11209 -0.01830 -0.00369 3.13567 -3.12760 0.01175 -0.00412 -3.13615 3.12622 -0.00582 0.01032 -3.14083 -3.12902 0.00302 0.00002 0.00002 -0.00005 -0.00001 0.00006 0.00003 0.00007 -0.00001 0.00001 -0.00001 0.00001 0.00007 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00003 -0.00002 -0.00002 0.00000 -0.00003 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 0.00007 -0.00005 0.00008 0.00000 -0.00001 0.00001 -0.00005 0.00006 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00003 -0.00002 0.00002 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00008 -0.00006 -0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00004 -0.00001 0.00006 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00002 -0.00002 0.00003 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00002 -0.00003 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00006 0.00003 0.00004 0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 -0.00022 0.00003 -0.00001 -0.00017 0.00010 -0.00003 -0.00003 0.00004 0.00000 0.00000 0.00003 0.00012 0.00003 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00005 -0.00004 -0.00003 -0.00002 -0.00002 0.00001 0.00004 -0.00004 0.00001 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00019 0.00005 0.00023 0.00009 -0.00002 -0.00007 0.00001 0.00017 -0.00001 -0.00009 -0.00005 0.00000 -0.00007 0.00010 0.00003 0.00003 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2.08083 2.09335 2.08682 2.08797 2.08776 2.67722 2.67491 2.67014 2.06900 2.67060 2.06929 2.67373 2.07111 2.67347 2.07079 2.07005 2.09409 2.01883 1.85055 2.10327 2.07166 2.10810 1.89286 1.94743 1.75812 1.92780 1.97071 1.96014 2.01878 1.85702 1.89603 1.90271 1.91049 1.87314 1.96577 1.84027 1.88920 1.93111 1.91691 1.91875 1.93934 1.85560 1.93130 1.93343 1.90002 1.90383 1.94924 1.96585 1.91301 1.88689 1.87280 1.87214 2.09769 2.07928 2.10236 2.08452 2.07872 2.11975 2.08781 2.08020 2.11505 2.17509 1.90243 2.20565 2.10289 2.08597 2.09427 2.09996 2.08777 2.09546 2.08873 2.09755 2.09687 1.11807 -1.00915 -3.09253 1.46386 -1.77159 -1.83440 2.34116 0.28842 -0.03511 3.10973 0.92986 3.03502 -1.18308 -0.02560 3.11930 3.13484 -0.00344 3.10744 0.99178 -1.01997 -1.03656 3.13097 1.11922 1.17460 -0.94106 -2.95281 -0.96866 1.08610 -3.07567 -3.07558 -1.02082 1.10060 0.99058 3.04534 -1.11643 -1.00796 -3.06654 1.12326 1.00719 -1.05139 3.13841 -3.08214 1.14246 -0.95093 -0.99637 1.13095 -3.06945 1.09453 -3.06134 -0.97855 3.13864 -1.01723 1.06556 3.06184 -0.05919 0.01536 -3.10567 -3.05672 0.06759 -0.00924 3.11507 -0.00864 -3.13908 3.11189 -0.01855 -0.00369 3.13561 -3.12765 0.01166 -0.00412 -3.13618 3.12627 -0.00579 0.01033 -3.14079 -3.12896 0.00311 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000022 0.004353 0.001438 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.350742e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 15 15 16 16 17 6 11 8 14 9 27 14 14 33 34 7 8 9 10 18 19 20 21 22 23 24 25 26 12 13 15 28 16 29 17 30 17 31 32 1.5189 1.4181 1.4805 1.4154 1.4626 0.9935 1.2555 1.375 1.0171 1.0159 1.551 1.5392 1.5458 1.5462 1.1058 1.1077 1.1026 1.1042 1.1011 1.1078 1.1043 1.1049 1.1048 1.4167 1.4155 1.413 1.0949 1.4132 1.095 1.4149 1.096 1.4148 1.0958 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 6 8 9 14 14 33 1 1 1 7 7 8 6 6 6 10 10 18 2 2 2 6 6 20 3 3 3 6 6 22 7 7 7 24 24 25 1 1 12 11 11 15 11 11 16 2 2 4 12 12 17 13 13 17 15 15 16 1 2 3 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 14 27 33 34 34 7 8 9 8 9 9 10 18 19 18 19 19 6 20 21 20 21 21 6 22 23 22 23 23 24 25 26 25 26 26 12 13 13 15 28 28 16 29 29 4 5 5 17 30 30 17 31 31 16 32 32 119.9791 115.6793 106.0132 120.5096 118.7005 120.7816 108.4672 111.5682 100.7377 110.454 112.9105 112.3041 115.6663 106.3962 108.6341 109.0224 109.4641 107.3222 112.6288 105.448 108.247 110.636 109.8311 109.9345 111.1106 106.3142 110.6625 110.7715 108.8633 109.0896 111.6837 112.6328 109.6114 108.1098 107.3022 107.2662 120.1801 119.1415 120.4573 119.4354 119.0976 121.4563 119.6208 119.1889 121.1826 124.6314 109.0017 126.3667 120.4847 119.519 119.9932 120.3188 119.6204 120.0607 119.6766 120.18 120.1412 -DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 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 11 11 11 6 6 14 14 14 8 8 27 27 27 33 33 34 34 1 1 1 8 8 8 9 9 9 1 1 1 7 7 7 9 9 9 1 1 1 7 7 7 8 8 8 6 6 6 18 18 18 19 19 19 1 1 13 13 1 1 12 12 11 11 28 28 11 11 29 29 12 12 30 30 13 13 31 1 1 1 1 1 2 2 2 2 2 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 6 6 6 11 11 8 8 8 14 14 9 9 9 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 7 8 9 12 13 6 20 21 4 5 6 22 23 2 4 2 4 10 18 19 10 18 19 10 18 19 2 20 21 2 20 21 2 20 21 3 22 23 3 22 23 3 22 23 24 25 26 24 25 26 24 25 26 15 28 15 28 16 29 16 29 17 30 17 30 17 31 17 31 16 32 16 32 15 32 15 64.1336 -57.7487 -177.111 83.8436 -101.5334 -105.1055 134.142 16.5247 -2.0229 178.1557 53.2491 173.8534 -67.815 -1.4443 178.7382 179.5983 -0.2192 178.0812 56.86 -58.4018 -59.3574 179.4213 64.1595 67.325 -53.8963 -169.1581 -55.5105 62.2222 -176.2373 -176.2384 -58.5057 63.0349 56.7423 174.475 -63.9845 -57.8288 -175.7647 64.2865 57.6492 -60.2868 179.7645 -176.6585 65.4056 -54.5432 -57.0897 64.7942 -175.8695 62.7083 -175.4078 -56.0715 179.8297 -58.2864 61.0499 175.4298 -3.4022 0.8783 -177.9537 -175.1361 3.8712 -0.5284 178.4789 -0.4938 -179.852 178.3098 -1.0484 -0.2112 179.6605 -179.1982 0.6735 -0.2361 -179.6884 179.1191 -0.3332 0.5914 -179.9561 -179.2797 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1326999999999 AuxInfo=1/0/N:10,7,17,15,16,12,13,9,8,11,14,6,5,3,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,15.1/rA:34OOOO1NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s2s6;s3s6;s7;s1;s11;s11;s2s4s5;s12;s13;s15s16;s7;s7;s8;s8;s9;s9;s10;s10;s10;s3;s12;s13;s15;s16;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.819844 0.000000 2.700638 4.354939 0.000000 4.274839 2.298114 4.402959 0.000000 4.591915 2.254983 5.599380 2.331372 0.000000 1.461404 2.474019 2.442411 3.433010 4.432173 0.000000 2.442809 3.814094 2.906415 4.652454 5.890856 1.537915 0.000000 2.485265 1.454525 3.816836 2.726863 3.603047 1.539422 2.531934 0.000000 2.293297 3.056793 1.428304 3.040782 4.356491 1.549269 2.572191 2.571171 0.000000 3.822145 4.429923 3.660670 4.701478 6.382185 2.563281 1.523003 3.018532 3.194920 0.000000 1.392445 3.348109 3.992508 5.259757 5.230487 2.463820 2.980118 3.040830 3.639151 4.413925 0.000000 2.415726 3.080386 5.112589 5.306048 4.786561 3.263212 3.979435 3.184863 4.474662 5.231258 1.400658 0.000000 2.391335 4.716676 4.460295 6.525379 6.621966 3.381645 3.328318 4.205764 4.492397 4.795952 1.401751 2.454200 0.000000 3.781281 1.389110 4.591342 1.213629 1.385768 3.278879 4.667946 2.416186 3.232351 5.033827 4.576801 4.393494 5.932060 0.000000 3.675965 4.349034 6.361638 6.623368 5.932743 4.545677 5.000224 4.422925 5.825167 6.232988 2.401883 1.396284 2.812454 5.668399 0.000000 3.660362 5.616466 5.856292 7.625912 7.477674 4.631644 4.506806 5.200166 5.839285 5.878582 2.402723 2.812306 1.396802 6.917812 2.428146 0.000000 4.158119 5.467790 6.675028 7.668894 7.186054 5.103694 5.218252 5.288868 6.399695 6.513340 2.769921 2.426479 2.426709 6.808299 1.400044 1.399792 0.000000 2.648032 4.612791 2.459303 5.332203 6.562410 2.153578 1.114615 3.479717 2.716842 2.164255 3.268903 4.504623 3.284787 5.386120 5.478577 4.541740 5.494426 0.000000 2.671494 4.085830 3.841860 5.338506 6.296636 2.181800 1.107727 2.836413 3.513848 2.170395 2.644558 3.540002 2.772506 5.166345 4.322319 3.729123 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0.81434 0.72265 0.69964 0.91227 0.91880 0.89730 0.20342 0.21056 0.18472 1.17441 0.81392 0.77353 0.31074 0.82856 0.90964 0.81310 -0.04053 -0.10139 0.18764 1.17434 0.81403 0.75365 0.53532 0.95680 0.90891 0.77602 0.11624 0.09459 0.23575 1.17435 0.81405 0.75424 0.52114 0.91531 0.93906 0.78227 0.04652 0.18735 0.24554 1.17447 0.81436 0.80272 0.11601 0.82316 0.85608 0.81420 0.13124 0.07154 0.12130 1.17439 0.81411 0.75542 0.51832 0.91913 0.93952 0.76169 -0.06341 0.15418 0.24474 1.17439 0.81413 0.75660 0.51179 0.93838 0.91953 0.76174 0.11952 -0.01638 0.23288 1.17438 0.81417 0.75465 0.52021 0.93434 0.91672 0.77321 0.10046 0.02194 0.23762 0.50587 0.26664 0.51287 0.26391 0.51287 0.24381 0.50675 0.21002 0.51397 0.26320 0.51700 0.26148 0.51367 0.24850 0.51732 0.26218 0.51294 0.26306 0.48307 0.16668 0.51125 0.19684 0.51604 0.23107 0.51909 0.25025 0.51882 0.24956 0.51926 0.24819 0.49347 0.17585 0.49322 0.17455 1.7467 -3.2166 0.2414 3.6682 -99.9002 -97.9099 -98.7788 10.9341 5.5271 7.9860 -1.0373 0.9531 0.0841 10.9341 5.5271 7.9860 74.2583 -91.9790 -8.1795 12.3962 -44.5345 -28.4874 -15.0516 -15.5240 -1.2560 -32.5914 -3220.6876 -1769.5075 -618.0054 231.3989 140.4700 202.6132 -18.4919 11.5965 -110.3686 -748.2068 -653.4576 -384.0617 27.8604 27.8867 99.9857 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1326999999999 AuxInfo=1/0/N:10,7,17,15,16,12,13,9,8,11,14,6,5,3,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,15.1/rA:34OOOO1NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s2s6;s3s6;s7;s1;s11;s11;s2s4s5;s12;s13;s15s16;s7;s7;s8;s8;s9;s9;s10;s10;s10;s3;s12;s13;s15;s16;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.964860 0.000000 2.732991 4.338676 0.000000 4.752598 2.366335 4.898374 0.000000 4.872395 2.271888 5.623112 2.348235 0.000000 1.518863 2.512872 2.481448 3.705843 4.515420 0.000000 2.491012 3.869047 2.996658 4.766802 5.945088 1.551040 0.000000 2.528813 1.480485 3.850685 2.787104 3.634747 1.539200 2.538388 0.000000 2.360379 3.005816 1.462649 3.481366 4.353993 1.545819 2.581092 2.562169 0.000000 3.915454 4.496758 3.773024 4.667297 6.368264 2.621794 1.546170 3.095675 3.225863 0.000000 1.418063 3.525444 4.079176 5.628461 5.547971 2.543685 3.080263 3.079546 3.724147 4.547718 0.000000 2.457234 3.285432 5.179430 5.605806 5.131388 3.351555 4.103181 3.244894 4.544838 5.402661 1.416737 0.000000 2.443281 4.896018 4.637785 6.894310 6.956378 3.482214 3.446337 4.240361 4.633423 4.926571 1.415530 2.458447 0.000000 4.129624 1.415431 4.798760 1.255503 1.375013 3.435860 4.749147 2.451816 3.395491 5.036529 4.888034 4.682439 6.246231 0.000000 3.741604 4.549430 6.471180 6.856757 6.290140 4.647057 5.143535 4.473302 5.918380 6.413248 2.443616 1.412991 2.828748 5.924400 0.000000 3.733818 5.816897 6.049308 7.942731 7.844396 4.744758 4.643755 5.240713 5.988055 6.024901 2.445092 2.832204 1.413238 7.220486 2.446558 0.000000 4.242613 5.678590 6.843926 7.929778 7.562757 5.223322 5.373117 5.339434 6.533879 6.688486 2.827082 2.454983 2.453047 7.087623 1.414899 1.414765 0.000000 2.650574 4.647270 2.556729 5.544035 6.625736 2.143997 1.105771 3.468390 2.729220 2.174372 3.334416 4.587841 3.402573 5.506731 5.597104 4.683753 5.642219 0.000000 2.699274 4.144786 3.932837 5.364819 6.368119 2.175024 1.107722 2.798138 3.514089 2.181537 2.732350 3.658024 2.873693 5.216309 4.466226 3.859460 4.554574 1.783027 0.000000 2.807516 2.068099 4.657394 3.646256 4.263150 2.186536 2.776643 1.102552 3.517108 3.417599 2.817331 2.732723 3.874729 3.216380 3.739796 4.641045 4.587158 3.770768 2.581994 0.000000 3.480495 2.105918 4.195956 2.286094 3.821439 2.177528 2.802318 1.104222 2.841401 2.761243 4.116816 4.313757 5.173803 2.472567 5.477840 6.178968 6.310626 3.789350 3.208873 1.806960 0.000000 3.358049 3.429573 2.063160 3.156767 4.564502 2.193015 2.845213 2.867111 1.101119 2.917848 4.646339 5.415467 5.515533 3.475281 6.772490 6.854769 7.400197 3.085132 3.880880 3.885212 2.705189 0.000000 2.598289 2.603046 2.123664 3.141581 3.508668 2.173470 3.524802 2.754211 1.107763 4.212300 3.932507 4.499604 5.034468 2.811871 5.910881 6.326421 6.699878 3.740454 4.327855 3.747591 3.139552 1.799293 0.000000 4.261369 4.673644 3.410543 4.409714 6.264161 2.888672 2.207248 3.456231 2.924399 1.104325 5.159482 6.047854 5.639718 4.951646 7.182362 6.848383 7.537193 2.553341 3.112094 4.056327 2.974818 2.303387 3.915656 0.000000 4.331094 4.245961 4.569122 4.260254 6.068278 2.960827 2.219547 2.850107 3.721121 1.104931 4.821221 5.413783 5.346705 4.704479 6.367844 6.316994 6.773894 3.113767 2.547335 3.035048 2.265995 3.348444 4.542557 1.788570 0.000000 4.670546 5.546548 4.458438 5.743693 7.466184 3.555510 2.181272 4.109250 4.174094 1.104812 5.147947 6.083083 5.248438 6.133305 6.953741 6.246161 7.029448 2.479514 2.519502 4.266373 3.806156 3.879165 5.213986 1.779289 1.779365 0.000000 2.236777 4.385225 0.993452 5.380401 5.761902 2.569728 3.169029 3.993904 1.981912 4.268164 3.489191 4.640280 3.966711 5.058021 5.869915 5.355948 6.173303 2.654861 3.899965 4.656082 4.569541 2.867307 2.401117 4.122579 5.048367 4.909812 0.000000 2.676410 2.483263 5.205769 4.844065 4.117838 3.331272 4.389920 2.879827 4.348697 5.545091 2.171306 1.094883 3.442195 3.809494 2.193165 3.926623 3.455030 4.990242 4.137062 2.530069 3.921879 5.162332 4.087784 6.069562 5.439715 6.368227 4.775531 0.000000 2.656216 5.421260 4.213128 7.199998 7.473614 3.558828 3.241428 4.626903 4.511545 4.694261 2.171338 3.443270 1.095031 6.680862 3.923539 2.190632 3.452088 2.862827 2.837838 4.435410 5.452702 5.345682 5.071539 5.328693 5.316208 4.881482 3.552282 4.333426 0.000000 4.625840 4.871088 7.351526 7.150172 6.357800 5.437987 6.036119 5.011621 6.676094 7.212061 3.435693 2.173432 3.924710 6.154399 1.095995 3.440651 2.180262 6.580279 5.368033 4.233029 5.966108 7.493504 6.552043 7.974562 7.039046 7.796350 6.780700 2.524500 5.019433 0.000000 4.613854 6.860377 6.681633 8.925470 8.913633 5.584487 5.265037 6.192450 6.784421 6.587823 3.436928 3.927995 2.174612 8.254557 3.440985 1.095827 2.180729 5.156859 4.451766 5.596839 7.077772 7.623845 7.207913 7.431968 6.954809 6.644632 5.976261 5.022299 2.521898 4.348236 0.000000 5.337766 6.650035 7.927036 8.903432 8.469126 6.296563 6.378262 6.338905 7.626103 7.639409 3.922514 3.446863 3.445287 8.046051 2.181803 2.181267 1.095433 6.645490 5.494666 5.515480 7.279397 8.480374 7.783671 8.532919 7.678802 7.911813 7.242554 4.362540 4.359505 2.513484 2.513738 0.000000 4.716400 2.397332 5.816061 3.241731 1.017087 4.675162 6.159959 3.874414 4.652868 6.796836 5.229122 4.656635 6.638973 2.084495 5.731233 7.425284 7.042490 6.795359 6.474002 4.348627 4.310897 5.074383 3.754704 6.796411 6.549720 7.874838 5.780689 3.602309 7.243566 5.723712 8.506752 7.906527 0.000000 5.796970 3.220246 6.249529 2.610095 1.015917 5.352711 6.749388 4.490188 5.008659 7.032188 6.541575 6.146672 7.944776 2.065046 7.293329 8.855728 8.575719 7.415338 7.242638 5.166748 4.504967 5.068205 4.139288 6.814605 6.704391 8.134216 6.476138 5.127484 8.424341 7.322370 9.921941 9.473827 1.767525 0.000000 0.6079475 0.3169899 0.2489552 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= 200 200 200 200 200 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9316 NPrTT= 47379 LenC2= 8511 LenP2D= 27891. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 9.23D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 198 199 200 200 200 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -821.712173809494 -821.713549452393 -0.001375642899 -821.970405266318 -0.256855813925 -821.911707011967 0.058698254351 -822.058442097472 -0.146735085505 -822.078068519044 -0.019626421572 -822.078756455727 -0.000687936683 -822.078847814293 -0.000091358565 -822.078854577032 -0.000006762740 -822.079081154465 -0.000226577433 -822.079081482745 -0.000000328279 -822.079081617795 -0.000000135050 -822.079081813336 -0.000000195541 -822.079081846038 -0.000000032702 -822.079081847464 -0.000000001427 -822.079081847723 -0.000000000259 -822.079081847790 -0.000000000067 -822.079081848 17 8.189639733996e+02 -4.495454972932e+03 1.567649811083e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 939524096 MDV= 720753678 LenX= 720753678 LenY= 720711621 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.87218393e-01 -1.26551895e+00 9.49689750e-02 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 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000741127 -0.001906684 -0.015438839 0.005435686 -0.012338612 -0.004576422 0.007702274 0.021201142 -0.012319932 -0.042783716 0.041541468 0.014696077 -0.001460722 0.006651811 -0.003288607 -0.012373321 0.005023737 0.005170117 0.006883355 0.006718297 -0.004543977 0.005554545 -0.001507690 0.008219153 -0.011233690 0.001724038 0.010650248 -0.002387749 0.006476266 0.005513849 -0.000543950 0.003269895 -0.004186807 -0.004181101 -0.004763405 0.000042719 0.001794688 0.000222787 -0.000301669 0.022686979 -0.045566206 -0.016687018 0.001074320 -0.010076826 0.003275619 0.010828740 0.005189547 0.000657614 0.009205698 -0.006038227 0.001925237 -0.003525069 -0.004015051 0.001855633 -0.001776439 -0.002199069 0.000462067 0.000569486 0.007713918 0.001758239 0.002376016 0.000576861 -0.002198826 0.000832092 -0.006409415 -0.000730431 -0.000947871 -0.004123001 0.004257595 -0.003362480 0.001579182 -0.001596612 -0.001958248 -0.004644579 0.004478690 0.002754931 0.002743906 0.002341690 0.001662083 -0.002957744 -0.000314611 -0.001432236 -0.000000947 -0.000871250 -0.000918475 0.004711228 -0.001443326 -0.000006019 -0.004400248 0.000719657 0.003989562 0.001768475 0.000003517 0.004426067 -0.002607353 0.000645267 0.008347836 -0.004597997 0.001083660 -0.007974399 0.001040496 0.000741679 0.045566206 0.009669213 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -822.092149521786 -822.092165411430 -0.000015889645 -822.092164803856 0.000000607574 -822.092165677611 -0.000000873755 -822.092165682939 -0.000000005328 -822.092165693873 -0.000000010934 -822.092165694376 -0.000000000503 -822.092165694379 -0.000000000004 -822.092165694369 0.000000000010 -822.092165694 9 8.181351082551e+02 -4.440150651121e+03 1.540509250557e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 939524096 MDV= 720753678 LenX= 720753678 LenY= 720711621 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13232 0.85943 0.93428 0.92738 1.05457 1.25993 1.11504 0.25723 0.42171 0.39440 1.13236 0.85935 0.94493 0.89971 1.02523 1.18222 1.21670 0.21635 0.40663 0.42074 1.13235 0.85948 0.94643 0.90706 1.12691 1.11579 1.19535 0.33926 0.40443 0.41118 1.13252 0.85919 0.97355 0.85090 1.18573 1.10156 1.09682 0.36818 0.35161 0.35885 1.15906 0.83139 0.82319 0.70997 0.99943 1.07238 1.08687 0.21597 0.34589 0.36977 1.17458 0.81378 0.75134 0.48615 0.78858 0.87510 0.81336 -0.03086 -0.00377 0.00630 1.17427 0.81421 0.72229 0.63481 0.89031 0.89670 0.88168 0.13862 0.13214 0.08175 1.17437 0.81408 0.73939 0.67130 0.93593 0.81701 0.84828 0.19341 0.09803 0.12870 1.17438 0.81411 0.73924 0.65200 0.88934 0.83506 0.87172 0.10720 0.14434 0.17498 1.17423 0.81436 0.72193 0.70613 0.90494 0.91338 0.89031 0.19594 0.21167 0.18648 1.17446 0.81398 0.77119 0.33454 0.82187 0.89860 0.80433 -0.03386 -0.09597 0.19382 1.17438 0.81406 0.75356 0.54628 0.94326 0.90421 0.77252 0.11410 0.08027 0.24211 1.17439 0.81408 0.75386 0.53725 0.90327 0.93745 0.77539 0.04217 0.17739 0.24542 1.17456 0.81438 0.80384 0.13160 0.80845 0.82681 0.81920 0.11919 0.09327 0.11026 1.17442 0.81415 0.75557 0.52749 0.90570 0.93695 0.75943 -0.05203 0.14903 0.24261 1.17443 0.81416 0.75646 0.52310 0.92767 0.91446 0.75939 0.12052 -0.01842 0.23820 1.17441 0.81419 0.75481 0.53165 0.92416 0.91267 0.76812 0.09960 0.02247 0.24229 0.50894 0.26048 0.51293 0.27015 0.51340 0.24415 0.50545 0.21263 0.51496 0.26222 0.51450 0.26465 0.51091 0.25457 0.51264 0.27105 0.51002 0.26782 0.48022 0.16571 0.51059 0.21440 0.51251 0.24216 0.51578 0.25681 0.51561 0.25586 0.51563 0.25432 0.48677 0.17354 0.48727 0.16865 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.356278 -0.304224 -0.438249 -0.278909 -0.613928 0.325463 -0.366767 -0.420500 -0.402365 -0.719364 0.317041 -0.344744 -0.360664 0.298442 -0.213323 -0.209958 -0.244366 0.230577 0.216921 0.242446 0.281916 0.222819 0.220849 0.234517 0.216310 0.222166 0.354066 0.275014 0.245331 0.227408 0.228527 0.230055 0.339690 0.344083 0.00000 6.03075735e-01 -1.34365025e+00 1.26516513e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5329 -3.4152 0.3216 3.7572 -96.9752 -96.6699 -102.2209 12.1835 8.2193 9.0507 1.6468 1.9521 -3.5989 12.1835 8.2193 9.0507 58.8454 -93.8701 -6.7727 4.5944 -55.6166 -36.4176 -6.6542 -16.0166 3.0256 -32.5079 -3397.8677 -1772.0686 -641.7406 285.4970 245.4855 214.4480 3.0962 29.2642 -90.4390 -747.8704 -753.2824 -399.3979 33.9215 29.8977 93.7286 0 -822.0921657 4.072E-9 2.297E-5 1.2243414,1.4513373,-2.6756787,9.0581387,6.1108537,6.7289512 C01 [X(C12H17N1O4)] 0.6030757 -1.3436503 0.1265165 @ 0.000027694 0.000075860 0.000003406 0.000027835 0.000009703 0.000026493 0.000022056 -0.000009739 -0.000010316 -0.000004414 0.000042084 0.000059633 0.000022902 -0.000027082 0.000006309 -0.000051470 -0.000047619 -0.000009905 0.000048305 -0.000016580 -0.000012954 -0.000048228 -0.000028300 0.000023897 -0.000013852 0.000004240 0.000059526 -0.000034783 0.000002499 0.000021766 0.000010120 -0.000005401 -0.000004883 0.000005945 0.000002648 0.000000093 -0.000019894 0.000005738 -0.000006600 -0.000020759 -0.000038805 -0.000071485 0.000020888 0.000024727 -0.000019569 -0.000003062 -0.000010113 0.000004346 0.000002465 0.000013340 -0.000015784 -0.000000322 0.000009164 0.000025313 -0.000010261 0.000000422 0.000002459 -0.000019683 -0.000025160 -0.000008596 -0.000007205 -0.000018122 -0.000003103 -0.000029676 -0.000008366 0.000004156 0.000000748 0.000016217 0.000014026 0.000018408 -0.000022592 0.000018832 0.000005168 0.000002118 -0.000004038 -0.000008821 -0.000023447 0.000002779 0.000012385 0.000030638 -0.000042583 0.000033068 0.000000955 -0.000019013 -0.000009187 -0.000003041 0.000007104 0.000007073 0.000013446 -0.000011811 -0.000006435 0.000004483 -0.000008047 -0.000002558 0.000015065 -0.000012161 0.000011023 0.000001882 -0.000016561 0.000014528 0.000009138 -0.000002728 222.1326999999999 AuxInfo=1/0/N:10,7,17,15,16,12,13,9,8,11,14,6,5,3,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,15.1/rA:34OOOO1NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s2s6;s3s6;s7;s1;s11;s11;s2s4s5;s12;s13;s15s16;s7;s7;s8;s8;s9;s9;s10;s10;s10;s3;s12;s13;s15;s16;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000213061 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H17NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1326999999999 0 1 AuxInfo=1/0/N:10,7,17,15,16,12,13,9,8,11,14,6,5,3,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,15.1/rA:34OOOO1NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s2s6;s3s6;s7;s1;s11;s11;s2s4s5;s12;s13;s15s16;s7;s7;s8;s8;s9;s9;s10;s10;s10;s3;s12;s13;s15;s16;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4154.inp" -scrdir="/scratch/" chk=000213061-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 000213061 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000375 0.000079 0.089523 0.021274 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.490150e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1259.4141366654 204 476 204 64 64 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1326999999999 AuxInfo=1/0/N:10,7,17,15,16,12,13,9,8,11,14,6,5,3,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,15.1/rA:34OOOO1NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s2s6;s3s6;s7;s1;s11;s11;s2s4s5;s12;s13;s15s16;s7;s7;s8;s8;s9;s9;s10;s10;s10;s3;s12;s13;s15;s16;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.964859 0.000000 2.732992 4.338676 0.000000 4.752597 2.366334 4.898374 0.000000 4.872395 2.271888 5.623112 2.348235 0.000000 1.518863 2.512872 2.481448 3.705843 4.515420 0.000000 2.491012 3.869047 2.996659 4.766802 5.945088 1.551040 0.000000 2.528812 1.480485 3.850684 2.787104 3.634747 1.539200 2.538388 0.000000 2.360379 3.005816 1.462649 3.481367 4.353993 1.545819 2.581092 2.562169 0.000000 3.915454 4.496758 3.773024 4.667296 6.368263 2.621794 1.546170 3.095674 3.225862 0.000000 1.418063 3.525443 4.079176 5.628461 5.547971 2.543685 3.080264 3.079545 3.724147 4.547718 0.000000 2.457234 3.285431 5.179430 5.605805 5.131387 3.351555 4.103182 3.244894 4.544838 5.402661 1.416737 0.000000 2.443282 4.896018 4.637785 6.894310 6.956379 3.482214 3.446337 4.240361 4.633423 4.926572 1.415530 2.458448 0.000000 4.129623 1.415431 4.798759 1.255503 1.375012 3.435860 4.749148 2.451817 3.395491 5.036529 4.888034 4.682439 6.246231 0.000000 3.741604 4.549430 6.471180 6.856756 6.290140 4.647057 5.143535 4.473302 5.918380 6.413248 2.443616 1.412991 2.828748 5.924400 0.000000 3.733818 5.816897 6.049308 7.942731 7.844397 4.744757 4.643755 5.240713 5.988055 6.024901 2.445092 2.832205 1.413238 7.220486 2.446559 0.000000 4.242613 5.678590 6.843926 7.929778 7.562757 5.223322 5.373118 5.339434 6.533879 6.688487 2.827082 2.454983 2.453047 7.087623 1.414898 1.414766 0.000000 2.650574 4.647270 2.556729 5.544035 6.625736 2.143997 1.105771 3.468390 2.729219 2.174372 3.334416 4.587841 3.402573 5.506731 5.597104 4.683753 5.642219 0.000000 2.699273 4.144786 3.932837 5.364819 6.368119 2.175024 1.107721 2.798138 3.514089 2.181537 2.732350 3.658025 2.873692 5.216309 4.466226 3.859460 4.554575 1.783026 0.000000 2.807515 2.068099 4.657394 3.646256 4.263150 2.186535 2.776643 1.102552 3.517108 3.417598 2.817330 2.732723 3.874728 3.216380 3.739796 4.641044 4.587158 3.770768 2.581994 0.000000 3.480494 2.105917 4.195956 2.286094 3.821439 2.177528 2.802319 1.104222 2.841401 2.761242 4.116816 4.313757 5.173803 2.472567 5.477841 6.178968 6.310627 3.789350 3.208873 1.806960 0.000000 3.358049 3.429573 2.063160 3.156766 4.564502 2.193015 2.845214 2.867110 1.101120 2.917848 4.646340 5.415467 5.515534 3.475281 6.772490 6.854770 7.400197 3.085132 3.880880 3.885212 2.705188 0.000000 2.598289 2.603046 2.123664 3.141580 3.508667 2.173471 3.524803 2.754210 1.107763 4.212300 3.932508 4.499604 5.034468 2.811870 5.910881 6.326421 6.699878 3.740454 4.327855 3.747591 3.139552 1.799293 0.000000 4.261369 4.673644 3.410543 4.409714 6.264161 2.888672 2.207248 3.456231 2.924399 1.104326 5.159483 6.047854 5.639719 4.951646 7.182363 6.848383 7.537194 2.553341 3.112095 4.056327 2.974818 2.303387 3.915656 0.000000 4.331094 4.245961 4.569123 4.260255 6.068279 2.960827 2.219547 2.850107 3.721122 1.104930 4.821221 5.413783 5.346705 4.704479 6.367844 6.316994 6.773894 3.113767 2.547335 3.035049 2.265995 3.348444 4.542558 1.788570 0.000000 4.670545 5.546547 4.458438 5.743693 7.466184 3.555510 2.181272 4.109249 4.174094 1.104812 5.147947 6.083084 5.248438 6.133305 6.953741 6.246161 7.029448 2.479514 2.519502 4.266373 3.806156 3.879165 5.213986 1.779289 1.779365 0.000000 2.236777 4.385225 0.993452 5.380401 5.761902 2.569728 3.169029 3.993904 1.981912 4.268164 3.489191 4.640280 3.966711 5.058021 5.869915 5.355948 6.173303 2.654861 3.899964 4.656081 4.569541 2.867307 2.401117 4.122579 5.048367 4.909811 0.000000 2.676409 2.483263 5.205769 4.844064 4.117838 3.331272 4.389920 2.879827 4.348697 5.545091 2.171306 1.094883 3.442195 3.809495 2.193165 3.926623 3.455030 4.990242 4.137062 2.530069 3.921879 5.162332 4.087784 6.069562 5.439715 6.368227 4.775530 0.000000 2.656216 5.421260 4.213128 7.199998 7.473614 3.558827 3.241427 4.626903 4.511544 4.694260 2.171338 3.443270 1.095032 6.680862 3.923539 2.190632 3.452089 2.862826 2.837837 4.435409 5.452701 5.345682 5.071539 5.328692 5.316207 4.881481 3.552281 4.333425 0.000000 4.625840 4.871087 7.351526 7.150171 6.357799 5.437987 6.036119 5.011621 6.676094 7.212060 3.435692 2.173431 3.924709 6.154399 1.095994 3.440652 2.180262 6.580279 5.368032 4.233028 5.966108 7.493504 6.552043 7.974562 7.039046 7.796349 6.780700 2.524500 5.019433 0.000000 4.613853 6.860377 6.681633 8.925469 8.913633 5.584486 5.265037 6.192450 6.784420 6.587823 3.436928 3.927995 2.174611 8.254557 3.440985 1.095826 2.180730 5.156859 4.451765 5.596838 7.077771 7.623845 7.207913 7.431968 6.954808 6.644632 5.976261 5.022299 2.521898 4.348236 0.000000 5.337766 6.650035 7.927036 8.903432 8.469126 6.296563 6.378262 6.338905 7.626103 7.639409 3.922514 3.446863 3.445286 8.046051 2.181803 2.181267 1.095433 6.645490 5.494665 5.515479 7.279397 8.480374 7.783671 8.532920 7.678802 7.911812 7.242554 4.362540 4.359505 2.513484 2.513738 0.000000 4.716400 2.397333 5.816061 3.241731 1.017087 4.675162 6.159959 3.874414 4.652869 6.796836 5.229122 4.656635 6.638973 2.084496 5.731233 7.425285 7.042490 6.795360 6.474002 4.348627 4.310898 5.074383 3.754704 6.796411 6.549721 7.874838 5.780689 3.602309 7.243566 5.723712 8.506752 7.906528 0.000000 5.796970 3.220247 6.249528 2.610095 1.015918 5.352712 6.749388 4.490189 5.008659 7.032188 6.541575 6.146672 7.944776 2.065046 7.293329 8.855729 8.575719 7.415338 7.242639 5.166749 4.504967 5.068205 4.139288 6.814605 6.704392 8.134216 6.476138 5.127485 8.424341 7.322370 9.921941 9.473828 1.767526 0.000000 C12H17NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1326999999999 AuxInfo=1/0/N:10,7,17,15,16,12,13,9,8,11,14,6,5,3,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,15.1/rA:34OOOO1NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s2s6;s3s6;s7;s1;s11;s11;s2s4s5;s12;s13;s15s16;s7;s7;s8;s8;s9;s9;s10;s10;s10;s3;s12;s13;s15;s16;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6079475 0.3169899 0.2489552 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= 9316 NPrTT= 47379 LenC2= 8511 LenP2D= 27891. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 9.23D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 199 200 201 201 201 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -821.736430503601 -821.684417781479 0.052012722122 -821.959664916731 -0.275247135251 -821.866519064742 0.093145851989 -822.052834360592 -0.186315295850 -822.091100297873 -0.038265937281 -822.091866491988 -0.000766194115 -822.092009382945 -0.000142890956 -822.092019871783 -0.000010488839 -822.092132349937 -0.000112478154 -822.092132148103 0.000000201834 -822.092132903032 -0.000000754929 -822.092132986163 -0.000000083131 -822.092133034365 -0.000000048202 -822.092133037913 -0.000000003548 -822.092133038174 -0.000000000261 -822.092133038162 0.000000000013 -822.092133038186 -0.000000000025 -822.092133038 18 8.181352006398e+02 -4.440150727821e+03 1.540509257478e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078219. IVT= 146254 IEndB= 146254 NGot= 939524096 MDV= 720753338 LenX= 720753338 LenY= 720711281 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= 20910 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222941975. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.96D-15 1.00D-09 XBig12= 2.62D+02 7.48D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.96D-15 1.00D-09 XBig12= 7.58D+01 2.14D+00. 102 vectors produced by pass 2 Test12= 8.96D-15 1.00D-09 XBig12= 4.24D-01 5.83D-02. 102 vectors produced by pass 3 Test12= 8.96D-15 1.00D-09 XBig12= 1.28D-04 1.10D-03. 64 vectors produced by pass 4 Test12= 8.96D-15 1.00D-09 XBig12= 1.83D-08 1.45D-05. 4 vectors produced by pass 5 Test12= 8.96D-15 1.00D-09 XBig12= 1.71D-12 1.32D-07. 2 vectors produced by pass 6 Test12= 8.96D-15 1.00D-09 XBig12= 6.08D-16 3.19D-09. InvSVY: IOpt=1 It= 1 EMax= 6.99D-15 Solved reduced A of dimension 478 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.800 3.760 155.550 6.664 -0.302 101.586 309.959 9.713 280.001 12.843 8.408 170.967 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2361.600S 2017-11-17T16:41:25.000+01:00 -18.80650 -18.77724 -18.75395 -18.74772 -14.03614 -10.05711 -9.97157 -9.96323 -9.95834 -9.93755 -9.91390 -9.91357 -9.91077 -9.91060 -9.90829 -9.89983 -9.88950 -1.01309 -0.95282 -0.93239 -0.91431 -0.84767 -0.77864 -0.73934 -0.68236 -0.67635 -0.66636 -0.63248 -0.58589 -0.55808 -0.55489 -0.54768 -0.51790 -0.50723 -0.47669 -0.46360 -0.44517 -0.43881 -0.43544 -0.41366 -0.40771 -0.40090 -0.38781 -0.38532 -0.38012 -0.37634 -0.36876 -0.35532 -0.35428 -0.33362 -0.32369 -0.31586 -0.31290 -0.30691 -0.30291 -0.29109 -0.27336 -0.25556 -0.24606 -0.23932 -0.23299 -0.22746 -0.21534 -0.20852 -0.04432 -0.04230 -0.01433 0.02721 0.03787 0.06510 0.08113 0.08648 0.08892 0.09936 0.10301 0.10904 0.12108 0.12418 0.13133 0.13477 0.13845 0.14322 0.14609 0.15482 0.16218 0.16629 0.17160 0.17674 0.18508 0.19245 0.19671 0.20621 0.21693 0.21951 0.22655 0.23550 0.24121 0.25642 0.26635 0.27504 0.27706 0.28791 0.30106 0.31924 0.32246 0.32950 0.33325 0.34577 0.35157 0.35343 0.36031 0.36480 0.36845 0.37497 0.38715 0.39233 0.39443 0.40122 0.40575 0.41209 0.42473 0.43735 0.43744 0.44076 0.45162 0.46430 0.47938 0.48598 0.49215 0.51462 0.52766 0.53279 0.57254 0.57927 0.58181 0.60721 0.61565 0.62143 0.64004 0.65760 0.66426 0.67816 0.68490 0.70647 0.72797 0.77407 0.79561 0.80246 0.81207 0.84745 0.87918 0.88429 0.89557 0.91149 0.91913 0.92553 0.92603 0.93626 0.96986 0.98710 1.00536 1.00811 1.01781 1.05019 1.06248 1.07291 1.08721 1.11147 1.12120 1.15279 1.15388 1.16587 1.19864 1.23021 1.23875 1.24863 1.27919 1.28821 1.33081 1.36224 1.40381 1.41439 1.49139 1.65069 1.70528 1.75672 1.80256 22.28530 22.34574 22.46303 22.53512 22.55377 22.58369 22.59968 22.62409 22.65178 22.66453 22.67013 22.76846 31.43120 41.49833 41.51390 41.54461 41.58480 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.356224 -0.304277 -0.438241 -0.278945 -0.613965 0.325200 -0.366829 -0.420255 -0.402312 -0.719244 0.317103 -0.344734 -0.360738 0.298541 -0.213347 -0.209970 -0.244376 0.230579 0.216927 0.242450 0.281834 0.222803 0.220823 0.234501 0.216276 0.222149 0.354072 0.275074 0.245335 0.227419 0.228520 0.230065 0.339698 0.344089 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O N C C C C C C C C C C C C -0.356224 -0.304277 -0.084170 -0.278945 0.069822 0.325200 0.080677 0.104029 0.041314 -0.046318 0.317103 -0.069660 -0.115403 0.298541 0.014072 0.018550 -0.014311 0.00000 -7.23149568e-01 -1.24685974e+00 -3.27161399e-01 1.85799519e+02 3.75952082e+00 1.55550401e+02 6.66433540e+00 -3.02297142e-01 1.01585955e+02 -14.7503 -11.1130 -5.0313 0.0002 0.0005 0.0008 28.1483 36.4433 43.3808 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.0993 36.2580 43.0714 45.0338 65.8563 75.3245 82.6895 132.0019 156.6462 199.3758 212.5621 225.2399 269.4452 282.6184 300.7003 338.5650 369.7607 409.5006 417.1463 435.4278 461.9794 497.2448 511.2255 518.9291 524.7454 559.4719 610.4733 613.4944 628.5859 681.5352 698.1933 703.6379 770.7105 776.3052 792.8972 794.8506 849.4871 852.6531 908.4075 926.0900 962.2820 977.1401 987.5955 993.4955 994.0844 1017.3352 1021.4031 1029.2659 1042.1029 1061.1440 1072.3415 1084.2897 1157.9377 1168.5659 1171.6709 1186.7597 1197.5003 1215.6330 1265.3152 1299.8131 1303.5633 1315.2139 1330.4198 1342.0155 1372.9801 1374.1136 1383.1957 1397.4994 1435.6465 1446.1892 1458.3744 1461.1510 1471.2197 1483.2558 1488.6219 1588.9375 1590.0001 1599.5956 1693.8193 2987.6053 2989.6055 2993.3440 3020.6926 3049.9250 3079.3540 3087.8623 3091.2698 3101.0300 3126.7814 3135.8907 3152.2189 3161.4862 3170.2077 3530.5464 3558.0257 3715.1274 3.5228 3.7319 3.0646 6.9507 4.7707 4.3280 4.5236 2.9919 5.2151 5.8166 1.6234 4.3695 2.0869 3.7079 2.3038 2.4466 3.5933 3.9497 2.9878 4.1840 1.6319 1.8718 1.2152 1.6270 1.5737 3.5975 6.3685 4.5490 4.4939 4.5307 10.7902 1.9063 1.5986 1.7075 2.7187 3.0755 1.2439 4.9458 1.7306 1.4292 2.0768 1.3535 5.3130 1.3312 3.6508 3.8846 2.0721 1.7966 2.7562 2.0213 1.5311 2.2873 2.0050 1.1726 1.3572 1.9061 2.1293 1.7011 1.1544 2.1237 1.4716 1.3550 1.4292 1.3143 1.4317 7.8348 1.3014 1.1950 2.1722 1.1089 1.0776 1.0830 2.2346 1.0549 1.0449 4.3265 1.3272 6.0409 7.3309 1.0365 1.0611 1.0658 1.0574 1.0997 1.0988 1.1006 1.1056 1.0967 1.0848 1.0891 1.0931 1.0960 1.1009 1.0648 1.0447 1.1058 0.0016 0.0029 0.0033 0.0083 0.0122 0.0145 0.0182 0.0307 0.0754 0.1362 0.0432 0.1306 0.0893 0.1745 0.1227 0.1652 0.2895 0.3902 0.3063 0.4674 0.2052 0.2727 0.1871 0.2581 0.2553 0.6634 1.3984 1.0088 1.0462 1.2399 3.0991 0.5561 0.5595 0.6063 1.0070 1.1448 0.5289 2.1185 0.8414 0.7222 1.1331 0.7614 3.0531 0.7741 2.1256 2.3688 1.2737 1.1214 1.7635 1.3410 1.0373 1.5844 1.5840 0.9434 1.0978 1.5817 1.7991 1.4811 1.0890 2.1140 1.4733 1.3810 1.4905 1.3946 1.5901 8.7161 1.4670 1.3751 2.6379 1.3664 1.3503 1.3623 2.8498 1.3674 1.3642 6.4358 1.9768 9.1069 12.3919 5.4511 5.5878 5.6267 5.6847 6.0269 6.1390 6.1832 6.2250 6.2136 6.2489 6.3099 6.3992 6.4540 6.5190 7.8198 7.7920 8.9922 0.4151 0.1196 1.2712 3.3395 5.0789 1.1640 1.4953 9.4666 1.4455 2.7760 1.6673 5.1386 0.3936 6.4379 0.7768 12.9147 3.3908 10.7089 1.3688 7.3585 100.4731 23.0467 287.3376 61.6398 19.5439 24.4822 0.1577 0.6168 9.2708 18.4969 38.1266 38.7023 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