Gaussian 09 GINC-KIMIK2023 CBGUSER 000282852 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 238.17669999999987 0 1 AuxInfo=1/0/N:19,17,15,16,11,12,7,8,9,10,13,18,5,4,6,14,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:34O1O1NC3C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s3;s4;s4;s6s7;s6s8;s5;s5;;s1s3s13;s11;s12;s15s16;s2s13;s18;s7;s8;s9;s10;s3;s11;s12;s13;s13;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10237.inp" -scrdir="/scratch/" chk=000282852.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 000282852 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 R35 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 13 13 13 15 15 16 16 17 18 19 19 19 14 18 6 14 24 5 7 8 11 12 9 10 9 20 10 21 22 23 15 25 16 26 14 18 27 28 17 29 17 30 31 19 32 33 34 1.216 1.2126 1.4334 1.3991 1.0376 1.4802 1.4037 1.4022 1.403 1.403 1.4115 1.405 1.393 1.0903 1.3948 1.0908 1.0882 1.0954 1.3974 1.0887 1.3974 1.0886 1.5238 1.5136 1.1152 1.1151 1.3987 1.0887 1.3987 1.0886 1.0879 1.4943 1.1012 1.1027 1.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 14 5 5 7 4 4 11 3 3 9 4 4 9 4 4 10 6 6 7 6 6 8 5 5 15 5 5 16 14 14 14 18 18 27 1 1 3 11 11 17 12 12 17 15 15 16 2 2 13 18 18 18 32 32 33 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 14 24 24 7 8 8 11 12 12 9 10 10 9 20 20 10 21 21 7 22 22 8 23 23 15 25 25 16 26 26 18 27 28 27 28 28 3 13 13 17 29 29 17 30 30 16 31 31 13 19 19 32 33 34 33 34 34 125.6368 115.7775 118.2888 120.103 120.2453 119.6516 120.0254 120.0323 119.9423 116.994 122.6725 120.3285 120.4369 119.7269 119.8362 120.6285 119.7751 119.5963 119.5203 120.7354 119.7441 119.4338 120.5222 120.0437 119.8732 119.8412 120.2856 119.8731 119.8451 120.2818 116.3623 108.3453 106.9265 108.7383 111.5663 104.1739 124.1281 120.4825 115.3457 120.1898 119.8412 119.9689 120.1897 119.8427 119.9676 119.9319 120.0333 120.0348 121.4013 122.6447 115.9421 111.4682 111.2848 112.7041 106.7372 107.0159 107.3113 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 24 24 6 6 24 24 7 7 8 8 5 5 8 8 5 5 7 7 4 4 12 12 4 4 11 11 3 3 10 10 3 3 9 9 4 4 20 20 4 4 21 21 5 5 25 25 5 5 26 26 18 18 27 27 28 28 14 14 27 27 28 28 11 11 29 29 12 12 30 30 2 2 2 13 13 13 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 18 18 6 6 6 6 14 14 14 14 5 5 5 5 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 15 15 15 15 16 16 16 16 14 14 14 14 14 14 18 18 18 18 18 18 17 17 17 17 17 17 17 17 19 19 19 19 19 19 9 10 9 10 1 13 1 13 11 12 11 12 9 20 9 20 10 21 10 21 15 25 15 25 16 26 16 26 7 22 7 22 8 23 8 23 6 22 6 22 6 23 6 23 17 29 17 29 17 30 17 30 1 3 1 3 1 3 2 19 2 19 2 19 16 31 16 31 15 31 15 31 32 33 34 32 33 34 174.914 -5.9069 1.311 -179.5099 1.1326 178.7334 174.5902 -7.809 -90.1236 89.8869 89.8067 -90.1828 179.9896 0.0599 0.0589 -179.8708 179.9704 -0.0572 -0.0991 179.8733 179.9903 -0.0579 -0.0202 179.9317 -179.9913 0.0609 0.0192 -179.9286 178.9826 -1.1632 -0.2168 179.6374 -178.9751 1.2489 0.1774 -179.5986 0.0977 -179.758 -179.9727 0.1716 -0.019 179.758 -179.9914 -0.2144 0.0031 179.979 -179.9486 0.0274 -0.001 -179.9763 179.9465 -0.0288 -138.4934 43.8112 98.6825 -79.0129 -13.0683 169.2362 -44.1498 137.0755 78.4692 -100.3055 -167.1932 14.0321 0.0151 179.9871 -179.9609 0.0112 -0.0161 -179.9881 179.9592 -0.0129 113.4477 -5.5854 -126.1938 -67.7943 173.1726 52.5642 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 204 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= 10440 NPrTT= 53745 LenC2= 8620 LenP2D= 27856. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.12D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00174 0.00671 0.00791 0.00879 0.01545 0.01716 0.01778 0.01874 0.01987 0.02053 0.02058 0.02078 0.02089 0.02097 0.02102 0.02104 0.02106 0.02109 0.02113 0.02118 0.02120 0.02134 0.02263 0.02503 0.03329 0.03913 0.04533 0.05941 0.06988 0.07393 0.10213 0.14654 0.15216 0.15478 0.15989 0.15992 0.15994 0.15999 0.16000 0.16004 0.16031 0.16055 0.16116 0.16297 0.16501 0.20956 0.22001 0.22017 0.22032 0.22955 0.23312 0.23689 0.23811 0.24245 0.24962 0.24985 0.25226 0.26862 0.28769 0.29835 0.31961 0.32088 0.32726 0.33245 0.33475 0.33529 0.33822 0.34750 0.34784 0.34899 0.34970 0.34980 0.35000 0.35044 0.35082 0.35226 0.36733 0.40865 0.41300 0.41420 0.41634 0.42272 0.43624 0.44512 0.44790 0.45364 0.45688 0.45882 0.46137 0.46527 0.48409 0.52161 0.66552 0.77663 0.96906 RFO step: Lambda=-4.58030353D-08. 1 2 3 0.00159505 0.00000286 0.00000000 0.00000239 0.00000006 0.00000006 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 R35 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 2.39621 2.39533 2.68755 2.61103 1.95871 2.81590 2.68889 2.68648 2.68953 2.68952 2.68617 2.68477 2.65531 2.07022 2.66131 2.07092 2.07323 2.06246 2.66637 2.07116 2.66643 2.07100 2.92994 2.89075 2.10101 2.08350 2.67279 2.07112 2.67284 2.07104 2.07043 2.86443 2.09337 2.07967 2.08923 2.23805 2.04685 1.99682 2.11566 2.11934 2.04819 2.11215 2.11268 2.05835 2.04641 2.15753 2.07924 2.11696 2.08890 2.07685 2.13270 2.08334 2.06666 2.10332 2.08894 2.09087 2.08597 2.08370 2.11344 2.11317 2.08620 2.08331 2.11300 2.08570 2.08401 2.08104 1.86044 1.86356 1.86369 1.93255 1.84868 2.19470 2.07839 2.00941 2.09986 2.08887 2.09440 2.09999 2.08854 2.09459 2.08198 2.10062 2.10058 2.12869 2.11663 2.03781 1.90892 1.92932 1.93769 1.90213 1.86192 1.92233 3.12098 -0.02509 0.04144 -3.10463 -0.00211 3.09927 3.07891 -0.10289 -0.55883 2.58315 2.58148 -0.55973 3.14106 -0.03408 0.00071 3.10875 -3.14065 -0.03347 -0.00029 3.10688 3.14016 -0.03585 -0.00180 3.10537 3.13994 -0.03476 -0.00128 3.10720 3.13623 0.00507 -0.00109 -3.13225 -3.13555 0.01886 0.00149 -3.12729 -0.00002 3.13113 -3.10829 0.02286 -0.00081 3.12775 -3.10830 0.02025 0.00297 3.13285 -3.10426 0.02561 0.00322 3.13346 -3.10530 0.02495 -2.66043 0.51850 1.51440 -1.58985 -0.45572 2.72321 -0.59500 2.55685 1.51172 -1.61962 -2.76671 0.38514 -0.00102 3.14020 -3.13085 0.01037 -0.00204 3.13992 -3.13224 0.00972 1.90842 -0.18598 -2.32476 -1.24335 2.94544 0.80665 0.00008 0.00004 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00003 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 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 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00009 -0.00012 -0.00002 -0.00001 -0.00009 -0.00004 0.00000 0.00000 0.00001 -0.00001 0.00004 0.00002 0.00000 0.00002 0.00002 0.00001 0.00002 0.00000 0.00002 0.00002 0.00003 0.00002 -0.00005 0.00022 0.00000 -0.00001 0.00003 0.00001 0.00002 0.00001 0.00001 -0.00003 -0.00007 0.00000 0.00013 0.00005 0.00004 -0.00009 0.00000 0.00001 -0.00001 -0.00003 0.00003 0.00000 0.00000 0.00005 -0.00005 -0.00001 0.00010 -0.00009 0.00001 0.00012 -0.00013 0.00004 0.00002 -0.00006 0.00002 0.00006 -0.00008 0.00000 0.00008 -0.00008 0.00000 0.00011 -0.00011 0.00001 0.00012 -0.00016 -0.00006 0.00013 -0.00004 -0.00006 -0.00001 0.00008 0.00001 -0.00007 0.00007 0.00001 -0.00007 0.00006 -0.00002 0.00002 0.00000 -0.00003 0.00013 -0.00011 0.00044 0.00005 -0.00044 0.00042 -0.00015 -0.00029 -0.00192 -0.00212 -0.00169 -0.00189 0.00058 0.00059 0.00036 0.00037 0.00030 0.00028 0.00016 0.00014 -0.00016 0.00000 -0.00002 0.00013 0.00016 0.00008 0.00003 -0.00006 0.00004 0.00010 0.00005 0.00012 0.00001 0.00004 -0.00001 0.00002 -0.00015 -0.00030 0.00004 -0.00011 0.00017 0.00051 -0.00003 0.00031 -0.00002 0.00014 -0.00017 -0.00002 0.00000 -0.00035 0.00008 -0.00027 -0.00007 -0.00002 -0.00014 -0.00009 -0.00002 -0.00003 -0.00005 -0.00006 0.00032 0.00031 0.00030 0.00030 0.00037 0.00036 -0.00114 -0.00073 -0.00103 -0.00062 -0.00104 -0.00063 0.00004 0.00001 -0.00001 -0.00005 0.00000 0.00004 0.00001 0.00005 0.00547 0.00464 0.00529 0.00506 0.00423 0.00488 0.00004 0.00010 0.00003 0.00003 0.00005 0.00005 -0.00001 0.00003 0.00000 0.00002 -0.00005 -0.00002 0.00003 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00008 -0.00023 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00014 0.00015 -0.00003 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00008 0.00008 0.00000 -0.00010 0.00009 -0.00002 -0.00010 0.00013 -0.00005 0.00000 0.00006 -0.00003 -0.00006 0.00009 0.00000 -0.00008 0.00009 -0.00001 -0.00008 0.00008 -0.00001 -0.00014 0.00007 0.00013 0.00003 -0.00008 0.00005 -0.00010 0.00005 -0.00001 0.00005 -0.00004 -0.00001 0.00005 -0.00004 0.00003 -0.00002 -0.00001 -0.00013 -0.00001 0.00014 0.00012 -0.00004 -0.00003 0.00006 -0.00003 -0.00007 -0.00037 -0.00024 -0.00054 -0.00041 -0.00008 0.00002 0.00008 0.00018 -0.00017 -0.00038 -0.00019 -0.00039 0.00013 0.00002 0.00015 0.00004 -0.00021 0.00003 -0.00022 0.00002 -0.00011 -0.00011 0.00009 0.00009 0.00008 0.00007 -0.00011 -0.00013 -0.00007 0.00009 -0.00020 -0.00003 -0.00001 -0.00009 0.00012 0.00004 0.00006 -0.00010 0.00017 0.00001 0.00009 0.00017 -0.00014 -0.00006 0.00003 -0.00004 0.00004 -0.00003 0.00001 -0.00001 0.00003 0.00001 -0.00031 -0.00040 -0.00035 -0.00045 -0.00022 -0.00032 0.00038 0.00031 0.00029 0.00022 0.00027 0.00020 -0.00014 0.00002 -0.00006 0.00009 0.00011 -0.00004 0.00014 -0.00002 0.00113 0.00101 0.00115 0.00120 0.00108 0.00122 0.00013 -0.00002 0.00002 0.00001 -0.00004 0.00001 0.00000 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00003 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00003 0.00000 0.00003 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00005 -0.00009 0.00000 0.00014 0.00005 -0.00011 0.00006 -0.00003 0.00002 0.00001 -0.00004 0.00004 0.00001 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00002 -0.00001 -0.00002 -0.00009 0.00006 0.00016 -0.00013 -0.00001 -0.00011 0.00012 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00000 -0.00016 0.00013 0.00003 0.00056 0.00001 -0.00047 0.00048 -0.00018 -0.00037 -0.00229 -0.00236 -0.00223 -0.00230 0.00050 0.00061 0.00045 0.00055 0.00013 -0.00009 -0.00003 -0.00025 -0.00002 0.00002 0.00013 0.00017 -0.00004 0.00011 -0.00020 -0.00004 -0.00007 -0.00001 0.00015 0.00020 0.00009 0.00010 -0.00012 -0.00011 -0.00022 -0.00021 -0.00016 -0.00014 0.00016 0.00043 0.00009 0.00036 0.00005 0.00003 0.00000 -0.00001 0.00009 -0.00018 -0.00007 -0.00034 -0.00004 -0.00006 -0.00010 -0.00012 -0.00001 -0.00004 -0.00002 -0.00005 0.00001 -0.00009 -0.00005 -0.00015 0.00014 0.00004 -0.00076 -0.00042 -0.00074 -0.00040 -0.00077 -0.00043 -0.00009 0.00003 -0.00007 0.00005 0.00012 0.00000 0.00015 0.00003 0.00660 0.00565 0.00644 0.00626 0.00531 0.00610 2.39634 2.39531 2.68757 2.61104 1.95866 2.81591 2.68888 2.68651 2.68954 2.68953 2.68615 2.68477 2.65534 2.07022 2.66133 2.07092 2.07324 2.06246 2.66639 2.07117 2.66646 2.07100 2.92998 2.89074 2.10102 2.08352 2.67280 2.07112 2.67284 2.07105 2.07044 2.86439 2.09328 2.07967 2.08937 2.23810 2.04674 1.99687 2.11563 2.11936 2.04820 2.11211 2.11272 2.05836 2.04642 2.15750 2.07926 2.11696 2.08890 2.07685 2.13269 2.08336 2.06665 2.10331 2.08896 2.09087 2.08596 2.08369 2.11346 2.11317 2.08620 2.08331 2.11300 2.08573 2.08399 2.08103 1.86042 1.86346 1.86375 1.93271 1.84856 2.19469 2.07828 2.00954 2.09986 2.08885 2.09442 2.09999 2.08852 2.09462 2.08198 2.10062 2.10058 2.12853 2.11676 2.03784 1.90947 1.92933 1.93721 1.90261 1.86174 1.92196 3.11869 -0.02745 0.03920 -3.10693 -0.00161 3.09988 3.07936 -0.10234 -0.55870 2.58305 2.58145 -0.55998 3.14104 -0.03406 0.00083 3.10892 -3.14069 -0.03336 -0.00049 3.10684 3.14009 -0.03586 -0.00166 3.10558 3.14003 -0.03466 -0.00140 3.10709 3.13601 0.00486 -0.00125 -3.13240 -3.13539 0.01929 0.00158 -3.12693 0.00003 3.13116 -3.10829 0.02285 -0.00072 3.12756 -3.10836 0.01992 0.00293 3.13278 -3.10436 0.02549 0.00321 3.13343 -3.10531 0.02490 -2.66042 0.51841 1.51435 -1.59000 -0.45558 2.72325 -0.59576 2.55643 1.51098 -1.62002 -2.76748 0.38471 -0.00111 3.14023 -3.13093 0.01042 -0.00193 3.13992 -3.13210 0.00975 1.91502 -0.18033 -2.31832 -1.23709 2.95075 0.81275 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000011 0.007545 0.001595 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.342359e-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 R35 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 13 13 13 15 15 16 16 17 18 19 19 19 14 18 6 14 24 5 7 8 11 12 9 10 9 20 10 21 22 23 15 25 16 26 14 18 27 28 17 29 17 30 31 19 32 33 34 1.268 1.2676 1.4222 1.3817 1.0365 1.4901 1.4229 1.4216 1.4232 1.4232 1.4215 1.4207 1.4051 1.0955 1.4083 1.0959 1.0971 1.0914 1.411 1.096 1.411 1.0959 1.5505 1.5297 1.1118 1.1025 1.4144 1.096 1.4144 1.0959 1.0956 1.5158 1.1078 1.1005 1.1056 -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 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 6 14 5 5 7 4 4 11 3 3 9 4 4 9 4 4 10 6 6 7 6 6 8 5 5 15 5 5 16 14 14 14 18 18 27 1 1 3 11 11 17 12 12 17 15 15 16 2 2 13 18 18 18 32 32 33 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 14 24 24 7 8 8 11 12 12 9 10 10 9 20 20 10 21 21 7 22 22 8 23 23 15 25 25 16 26 26 18 27 28 27 28 28 3 13 13 17 29 29 17 30 30 16 31 31 13 19 19 32 33 34 33 34 34 128.2305 117.2756 114.4093 121.2185 121.4291 117.3524 121.0173 121.0477 117.935 117.2509 123.6171 119.1315 121.2928 119.6853 118.9945 122.1945 119.3664 118.4106 120.5114 119.6876 119.7983 119.5173 119.3871 121.0915 121.0759 119.5304 119.3646 121.0661 119.5018 119.4052 119.2346 106.5951 106.774 106.7815 110.7272 105.9216 125.7471 119.0832 115.1308 120.3131 119.6834 120.0001 120.3208 119.6647 120.0112 119.2887 120.3569 120.3544 121.9651 121.2741 116.7581 109.3729 110.5417 111.0213 108.9841 106.6801 110.1414 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 24 24 6 6 24 24 7 7 8 8 5 5 8 8 5 5 7 7 4 4 12 12 4 4 11 11 3 3 10 10 3 3 9 9 4 4 20 20 4 4 21 21 5 5 25 25 5 5 26 26 18 18 27 27 28 28 14 14 27 27 28 28 11 11 29 29 12 12 30 30 2 2 2 13 13 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 18 6 6 6 6 14 14 14 14 5 5 5 5 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 15 15 15 15 16 16 16 16 14 14 14 14 14 14 18 18 18 18 18 18 17 17 17 17 17 17 17 17 19 19 19 19 19 9 10 9 10 1 13 1 13 11 12 11 12 9 20 9 20 10 21 10 21 15 25 15 25 16 26 16 26 7 22 7 22 8 23 8 23 6 22 6 22 6 23 6 23 17 29 17 29 17 30 17 30 1 3 1 3 1 3 2 19 2 19 2 19 16 31 16 31 15 31 15 31 32 33 34 32 33 178.8187 -1.4377 2.3742 -177.8823 -0.121 177.575 176.4088 -5.8952 -32.0185 148.0034 147.9079 -32.0703 179.9698 -1.9524 0.0405 178.1183 -179.9458 -1.9178 -0.0167 178.0113 179.9178 -2.054 -0.1034 177.9248 179.9054 -1.9915 -0.0734 178.0297 179.6928 0.2905 -0.0626 -179.465 -179.6537 1.0807 0.0853 -179.1804 -0.0011 179.4006 -178.0919 1.3098 -0.0462 179.2066 -178.0923 1.1605 0.1704 179.4989 -177.8611 1.4674 0.1845 179.5342 -177.9204 1.4293 -152.4315 29.7081 86.7686 -91.0918 -26.1111 156.0286 -34.0908 146.4965 86.6151 -92.7975 -158.5207 22.0667 -0.0584 179.9205 -179.3848 0.5941 -0.1169 179.9042 -179.4644 0.5567 109.3444 -10.6558 -133.1991 -71.2386 168.7612 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 238.17669999999987 AuxInfo=1/0/N:19,17,15,16,11,12,7,8,9,10,13,18,5,4,6,14,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:34O1O1NC3C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s3;s4;s4;s6s7;s6s8;s5;s5;;s1s3s13;s11;s12;s15s16;s2s13;s18;s7;s8;s9;s10;s3;s11;s12;s13;s13;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.137767 0.000000 2.311971 2.761639 0.000000 5.220089 6.642868 4.231733 0.000000 6.593753 8.080281 5.711807 1.480241 0.000000 2.920880 4.011355 1.433425 2.799623 4.279864 0.000000 5.275499 5.769949 3.708215 1.403673 2.499131 2.422874 0.000000 4.152458 6.388419 3.750474 1.402198 2.499647 2.417694 2.425679 0.000000 4.310231 4.397109 2.425626 2.427308 3.780351 1.411478 1.392998 2.803109 0.000000 2.813237 5.186886 2.490570 2.429887 3.783589 1.404952 2.807297 1.394776 2.443129 0.000000 7.332535 8.741269 6.532334 2.497618 1.403047 5.128278 3.359692 3.358125 4.613931 4.615641 0.000000 7.389118 8.959091 6.523465 2.497693 1.403034 5.127609 3.357964 3.361086 4.612820 4.617527 2.429431 0.000000 2.383435 2.382063 2.470770 6.620800 8.094682 3.846278 6.178831 5.903892 4.874648 4.517727 8.878891 8.877167 0.000000 1.216040 2.978542 1.399074 5.204691 6.662435 2.519735 4.934654 4.401687 3.751191 3.009750 7.444587 7.468650 1.523818 0.000000 8.663855 10.117704 7.908149 3.778997 2.423700 6.493555 4.614901 4.614561 5.932215 5.934585 1.397391 2.799358 10.260802 8.816349 0.000000 8.711656 10.305911 7.900863 3.779059 2.423703 6.493043 4.613666 4.616718 5.931373 5.936058 2.799359 1.397408 10.259329 8.836627 2.421836 0.000000 9.281905 10.830419 8.511258 4.279851 2.799610 7.079473 5.129600 5.131253 6.492901 6.496658 2.423828 2.423830 10.887006 9.438698 1.398735 1.398721 0.000000 3.602531 1.212620 2.962159 7.106019 8.575277 4.348097 6.424813 6.616639 5.056804 5.299461 9.249334 9.454819 1.513642 2.580993 10.643322 10.821834 11.361884 0.000000 4.601101 2.378748 4.392304 8.473768 9.931791 5.747860 7.821592 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10.832085 11.147089 2.941880 4.106403 12.229612 12.509227 13.014498 2.153779 1.107764 8.743740 8.902719 6.433336 6.653190 4.361957 10.320587 10.911318 3.676827 2.687315 12.786817 13.261777 14.096527 0.000000 5.798974 2.568034 5.030292 9.066373 10.511327 6.347587 8.156106 8.719650 6.781061 7.455536 11.032516 11.547884 3.521440 4.784343 12.436356 12.896077 13.311918 2.163198 1.100512 8.653884 9.580742 6.212246 7.450044 4.352731 10.434519 11.385135 3.930651 3.736588 12.925372 13.703986 14.391126 1.797619 0.000000 5.080246 3.221236 4.990933 9.261951 10.748732 6.407065 8.548451 8.672385 7.152912 7.302441 11.477176 11.613813 2.783119 4.300687 12.886519 13.008417 13.603834 2.173063 1.105572 9.209521 9.415270 6.790722 7.061732 4.590116 11.030520 11.283053 2.955318 2.651162 13.502161 13.708764 14.698234 1.775525 1.808681 0.000000 1.3711821 0.1252314 0.1162150 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= 207 207 207 207 207 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 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 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= 10440 NPrTT= 53745 LenC2= 8585 LenP2D= 27622. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.31D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 206 206 206 206 206 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -822.465876257992 -822.433090983186 0.032785274806 -822.706783577252 -0.273692594066 -822.732302648947 -0.025519071695 -822.828168710535 -0.095866061587 -822.835755572027 -0.007586861492 -822.837075791759 -0.001320219732 -822.837176331065 -0.000100539306 -822.837181160847 -0.000004829782 -822.837237799103 -0.000056638257 -822.837237270438 0.000000528666 -822.837238143543 -0.000000873105 -822.837238214944 -0.000000071401 -822.837238227565 -0.000000012621 -822.837238228351 -0.000000000787 -822.837238228416 -0.000000000065 -822.837238228440 -0.000000000024 -822.837238228 17 8.196380016249e+02 -4.423947097961e+03 1.528153861496e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.10795067e+00 -1.90012527e-01 4.73895218e-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 31 32 33 34 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014701350 0.041091518 -0.058653467 -0.041685007 -0.048526597 0.046056554 -0.003492952 -0.001748798 0.000785935 -0.007913930 -0.000212616 -0.001229313 0.007190295 0.000258296 0.000922005 0.019348205 -0.000977186 0.005750679 -0.002676471 -0.004660901 0.004838866 -0.002636846 0.001775021 -0.002617668 0.004082301 -0.000100056 0.000933642 0.005871339 0.011056806 -0.011300714 0.002032358 -0.004069057 -0.003473826 0.000742849 0.004180408 0.003766136 0.013606553 0.015887262 -0.005028994 0.003452298 -0.038574246 0.056323764 -0.004803201 -0.007192516 -0.006572477 -0.006854707 0.006488968 0.005358958 -0.010216212 -0.000664127 -0.001031230 0.035621776 0.042061330 -0.033670903 0.015954547 -0.013989989 -0.002056740 -0.002223488 -0.001905500 0.001767789 -0.001795143 0.001456376 -0.001940173 0.004021427 -0.002571492 0.003675028 -0.000856975 -0.003134506 0.003329948 0.003337556 0.004967593 -0.007431145 0.003323928 -0.002532989 -0.002074063 0.002540629 0.002927753 0.002701472 -0.001897330 -0.004140558 0.000398533 -0.005064956 -0.004900310 0.004228968 -0.002235915 -0.003403447 -0.003129679 -0.003221285 0.003090767 0.002573494 -0.005495541 -0.000340655 -0.000546737 -0.001675170 0.002569238 -0.004216513 -0.002410768 -0.000476568 0.001581579 0.000731184 0.006310780 -0.000019708 0.058653467 0.015049215 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -822.857136910629 -822.857161900848 -0.000024990219 -822.857194304618 -0.000032403771 -822.857194299168 0.000000005450 -822.857194584791 -0.000000285623 -822.857194688407 -0.000000103616 -822.857194734220 -0.000000045814 -822.857194735138 -0.000000000918 -822.857194735276 -0.000000000138 -822.857194735280 -0.000000000004 -822.857194735 10 8.187251494980e+02 -4.394145270663e+03 1.513695985083e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.791159 -18.744047 -14.038740 -10.026737 -10.015635 -9.953104 -9.936365 -9.924185 -9.914954 -9.912872 -9.908821 -9.906435 -9.904467 -9.904284 -9.903542 -9.903320 -9.902445 -9.902113 -9.898909 -0.986634 -0.955947 -0.863867 -0.785033 -0.765224 -0.735014 -0.704943 -0.680430 -0.678790 -0.670143 -0.649497 -0.584682 -0.565786 -0.540886 -0.533499 -0.518034 -0.508535 -0.486619 -0.468215 -0.452532 -0.442398 -0.428659 -0.422732 -0.410478 -0.402974 -0.391577 -0.391121 -0.384047 -0.381274 -0.374949 -0.367912 -0.366030 -0.360297 -0.353337 -0.337447 -0.334712 -0.329604 -0.314484 -0.308813 -0.299511 -0.290788 -0.272879 -0.238944 -0.228969 -0.226875 -0.223582 -0.211492 -0.186308 -0.096338 -0.065334 -0.039959 -0.032557 -0.030823 0.009795 0.065191 0.086988 0.087912 0.091693 0.097227 0.105403 0.108053 0.119397 0.122484 0.133518 0.134331 0.138022 0.142787 0.144391 0.150213 0.157086 0.167779 0.176092 0.184064 0.190511 0.198460 0.206238 0.217792 0.218352 0.220093 0.225269 0.233542 0.244372 0.252239 0.259263 0.262496 0.269793 0.271664 0.281318 0.293144 0.295315 0.305708 0.307497 0.314188 0.320794 0.324486 0.331316 0.336468 0.345472 0.352635 0.359340 0.363476 0.369893 0.374463 0.381844 0.384983 0.387245 0.390592 0.395420 0.399122 0.405151 0.410827 0.418262 0.426016 0.429536 0.440767 0.453700 0.457126 0.458801 0.467797 0.471879 0.480587 0.491475 0.501985 0.512635 0.516244 0.535280 0.550868 0.568431 0.586692 0.595809 0.620964 0.622973 0.632297 0.635783 0.643302 0.646635 0.650595 0.668273 0.707398 0.713606 0.737375 0.753650 0.772925 0.792827 0.795264 0.815610 0.844921 0.870269 0.871406 0.901766 0.925993 0.928101 0.932365 0.942231 0.946773 0.964807 0.974601 0.993622 0.998079 1.007563 1.035007 1.039460 1.060927 1.068361 1.085806 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0.00390 -0.01498 0.00312 0.01569 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13252 0.85919 0.97313 0.86364 1.29972 1.04719 1.02998 0.43093 0.27059 0.34985 1.13253 0.85918 0.97359 0.87754 1.20915 1.18135 0.98001 0.35351 0.32939 0.35468 1.15914 0.83108 0.82391 0.75584 0.97256 1.03782 1.11320 0.13061 0.22298 0.40745 1.17435 0.81388 0.75295 0.45374 0.90481 0.89313 0.80673 -0.11718 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0.75525 0.53019 0.93610 0.90787 0.75823 0.14801 -0.02369 0.24306 1.17473 0.81392 0.80006 0.33874 0.88855 0.87561 0.65379 0.00463 0.03902 0.12747 1.17420 0.81429 0.72824 0.71960 0.86836 0.94857 0.92344 0.13690 0.23788 0.21373 0.51660 0.24550 0.51632 0.24629 0.51489 0.25216 0.50626 0.19001 0.47236 0.16603 0.51705 0.24754 0.51684 0.24525 0.49723 0.23056 0.50466 0.22934 0.51631 0.25966 0.51626 0.25920 0.51598 0.25546 0.49993 0.24834 0.50472 0.23282 0.50398 0.25071 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 N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.256748 -0.250937 -0.454575 0.373463 0.334952 0.477309 -0.378326 -0.395906 -0.470904 -0.367451 -0.395178 -0.394092 -0.623698 0.178203 -0.235926 -0.236579 -0.243617 0.283474 -0.765204 0.237897 0.237392 0.232947 0.303733 0.361613 0.235410 0.237908 0.272214 0.266004 0.224025 0.224537 0.228554 0.251734 0.262456 0.245314 0.00000 1.26409605e+00 -5.15462532e-01 3.35715912e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2130 -1.3102 0.8533 3.5733 -68.5526 -113.0122 -115.6463 -1.7181 3.7556 2.8690 30.5177 -13.9418 -16.5759 -1.7181 3.7556 2.8690 181.9320 -28.1574 -39.9748 -62.5416 -0.5614 -12.6517 18.5365 -2.5084 -11.0211 17.7381 -8217.5031 -977.7942 -281.3854 -51.1301 -172.0166 -101.5121 86.9775 -287.5979 78.8403 -1926.0712 -1915.0517 -211.3514 133.5483 -76.1214 -12.4403 0 -822.8571947 8.184E-9 1.963E-5 22.6891992,-10.3653972,-12.323802,-1.2773504,2.7922208,2.1330412 C01 [X(C16H15N1O2)] 1.264096 -0.5154625 0.3357159 @ -0.000010175 0.000073223 -0.000034488 -0.000016382 -0.000024239 0.000020261 0.000011858 0.000012289 0.000003612 -0.000002915 -0.000008310 0.000018866 0.000003816 -0.000002543 -0.000017786 -0.000035986 -0.000026711 -0.000004823 -0.000012347 -0.000006159 -0.000000831 0.000012338 0.000016870 -0.000018444 0.000029552 -0.000002927 -0.000016888 0.000004587 0.000022544 0.000024339 0.000001358 -0.000010518 -0.000000635 -0.000004393 0.000010159 0.000008688 -0.000002532 -0.000086066 -0.000012045 0.000004072 -0.000066283 0.000036958 -0.000005659 -0.000003880 0.000001721 -0.000009723 -0.000001822 -0.000000602 0.000007405 0.000003367 -0.000005755 0.000044613 0.000060759 -0.000006783 -0.000039237 -0.000006689 -0.000026079 -0.000007191 -0.000001557 -0.000007036 -0.000004627 -0.000003902 0.000005327 0.000001430 -0.000002938 -0.000003959 0.000003674 -0.000007279 -0.000004458 -0.000016136 0.000015012 0.000016177 0.000008829 0.000000038 0.000002008 0.000000849 -0.000004148 0.000002884 0.000008224 0.000020910 -0.000002168 0.000003659 0.000024646 0.000003312 -0.000000452 -0.000002474 -0.000005321 -0.000002643 -0.000000385 0.000004434 -0.000003701 -0.000002415 -0.000000255 0.000013867 0.000015479 0.000004177 0.000003420 -0.000004076 0.000001542 0.000010547 0.000000024 0.000014050 238.17669999999987 AuxInfo=1/0/N:19,17,15,16,11,12,7,8,9,10,13,18,5,4,6,14,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:34O1O1NC3C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s3;s4;s4;s6s7;s6s8;s5;s5;;s1s3s13;s11;s12;s15s16;s2s13;s18;s7;s8;s9;s10;s3;s11;s12;s13;s13;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000282852 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.17669999999987 0 1 AuxInfo=1/0/N:19,17,15,16,11,12,7,8,9,10,13,18,5,4,6,14,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:34O1O1NC3C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s3;s4;s4;s6s7;s6s8;s5;s5;;s1s3s13;s11;s12;s15s16;s2s13;s18;s7;s8;s9;s10;s3;s11;s12;s13;s13;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26626.inp" -scrdir="/scratch/" chk=000282852-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 000282852 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000136 0.000030 0.016995 0.004811 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.118472e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1238.8669483673 220 516 220 67 67 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 0 238.17669999999987 AuxInfo=1/0/N:19,17,15,16,11,12,7,8,9,10,13,18,5,4,6,14,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:34O1O1NC3C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s3;s4;s4;s6s7;s6s8;s5;s5;;s1s3s13;s11;s12;s15s16;s2s13;s18;s7;s8;s9;s10;s3;s11;s12;s13;s13;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.296359 0.000000 2.358823 2.745790 0.000000 5.390331 6.612098 4.286375 0.000000 6.778710 8.050483 5.776303 1.490110 0.000000 3.003866 3.957041 1.422191 2.865903 4.356011 0.000000 5.399366 5.649545 3.726558 1.422896 2.538297 2.454194 0.000000 4.296167 6.389511 3.772092 1.421625 2.539817 2.444035 2.429912 0.000000 4.401653 4.262341 2.427858 2.464956 3.831700 1.421458 1.405131 2.806606 0.000000 2.936533 5.213289 2.505665 2.477448 3.842406 1.420718 2.826649 1.408306 2.450556 0.000000 7.864864 8.595153 6.611250 2.536081 1.423240 5.234349 3.036291 3.775750 4.417517 4.967154 0.000000 7.274746 9.096711 6.635131 2.536455 1.423233 5.233230 3.775647 3.040611 4.955996 4.425903 2.439072 0.000000 2.433737 2.449441 2.476405 6.708806 8.195210 3.857430 6.199325 5.987721 4.867113 4.594901 9.073683 8.946806 0.000000 1.268020 3.053987 1.381695 5.289558 6.760499 2.522646 4.965541 4.468607 3.753821 3.065479 7.713730 7.456549 1.550459 0.000000 9.166793 10.000318 8.004454 3.834153 2.467712 6.614749 4.423125 4.962099 5.815896 6.246012 1.410981 2.818719 10.463142 9.080524 0.000000 8.664872 10.435091 8.024224 3.834355 2.467616 6.613849 4.960737 4.427465 6.235433 5.824055 2.818521 1.411016 10.353145 8.862703 2.440972 0.000000 9.529602 10.849744 8.635618 4.349606 2.859496 7.215506 5.230447 5.233593 6.605487 6.614931 2.450685 2.450834 11.050426 9.599852 1.414379 1.414405 0.000000 3.758099 1.267553 2.960645 7.166849 8.645244 4.346847 6.394012 6.699733 4.998150 5.388927 9.325284 9.580043 1.529720 2.657188 10.735907 10.958098 11.490658 0.000000 4.852007 2.428826 4.428918 8.605474 10.076951 5.802749 7.830973 8.108080 6.445271 6.782986 10.714830 11.026825 2.593371 3.941273 12.124464 12.401124 12.912564 1.515794 0.000000 6.429489 6.156553 4.587414 2.183742 2.756959 3.439125 1.095512 3.429213 2.160289 3.921742 2.767453 4.070542 7.020404 5.896535 4.061728 5.042177 5.046801 7.044013 8.449898 0.000000 4.717110 7.335901 4.656811 2.179445 2.754529 3.428536 3.427640 1.095885 3.902068 2.157057 4.067478 2.768196 6.688704 5.140745 5.040536 4.063188 5.047094 7.534232 8.900612 4.343664 0.000000 4.904350 3.692097 2.634485 3.454385 4.707426 2.183789 2.170302 3.903678 1.097108 3.445392 5.082583 5.898805 4.822608 4.013652 6.455525 7.117058 7.363426 4.640344 6.036235 2.481462 4.999176 0.000000 2.223841 5.435214 2.753641 3.466805 4.720950 2.175172 3.917984 2.182193 3.438120 1.091407 5.910520 5.098136 4.318055 2.782675 7.129756 6.471040 7.377902 5.353293 6.652241 5.013095 2.493570 4.345313 0.000000 3.224212 1.874866 1.036502 4.816739 6.280742 2.109038 3.973746 4.552947 2.571355 3.410193 6.957477 7.261266 2.513743 2.041343 8.363768 8.618545 9.113788 2.449782 3.934697 4.646082 5.517646 2.323146 3.775220 0.000000 7.816878 8.047713 6.333300 2.750663 2.182784 5.045143 2.763118 4.063178 4.051378 5.043609 1.096011 3.435838 8.783346 7.518503 2.169968 3.914080 3.438321 8.864090 10.204442 2.273499 4.566145 4.544228 6.048218 6.543878 0.000000 6.733112 8.971895 6.376630 2.750725 2.182395 5.042559 4.064563 2.767928 5.031674 4.057094 3.435589 1.095924 8.549473 7.045322 3.914229 2.170368 3.438654 9.335224 10.783038 4.570323 2.275057 6.038508 4.559934 7.102375 4.347659 0.000000 2.898651 2.917809 2.962567 7.071547 8.542504 4.279662 6.556762 6.362856 5.242310 4.997985 9.482001 9.213993 1.111806 2.150512 10.854646 10.621398 11.379302 2.135004 3.085862 7.351054 7.054348 5.167541 4.719082 2.962654 9.249795 8.747866 0.000000 2.533139 3.316117 3.334888 7.412823 8.880928 4.627396 7.033935 6.553058 5.750568 5.147902 9.798378 9.567023 1.102542 2.146207 11.172808 10.969972 11.713833 2.179327 2.660961 7.908634 7.132899 5.792219 4.672916 3.509529 9.538741 9.117714 1.767554 0.000000 10.015184 10.530007 8.721309 4.708165 3.455587 7.371095 5.086668 5.902464 6.453972 7.126304 2.173396 3.914659 11.184094 9.852791 1.095987 3.436516 2.179862 11.337587 12.688731 4.552666 6.045422 6.969355 8.043693 8.991287 2.491290 5.010209 11.610597 11.913195 0.000000 9.187555 11.254982 8.753327 4.708318 3.455356 7.369503 5.901719 5.091570 7.115410 6.460571 3.914424 2.173191 11.000541 9.493956 3.436553 1.095946 2.179972 11.709785 13.156691 6.047543 4.555093 8.031922 6.985104 9.408716 5.010018 2.491620 11.218583 11.574238 4.346108 0.000000 10.598860 11.929871 9.731205 5.445233 3.955123 8.311133 6.301148 6.304521 7.684943 7.694120 3.444473 3.444577 12.144947 10.690607 2.183389 2.183386 1.095627 12.582587 14.001623 6.053950 6.054704 8.416497 8.431110 10.203193 4.342784 4.343161 12.468971 12.802407 2.516109 2.516256 0.000000 4.839847 3.077984 4.708315 8.752325 10.204225 6.012547 8.076278 8.179618 6.738996 6.864418 10.832085 11.147090 2.941880 4.106404 12.229613 12.509227 13.014498 2.153780 1.107765 8.743740 8.902720 6.433337 6.653191 4.361957 10.320588 10.911318 3.676828 2.687316 12.786818 13.261778 14.096527 0.000000 5.798974 2.568034 5.030292 9.066373 10.511327 6.347587 8.156106 8.719650 6.781061 7.455536 11.032516 11.547884 3.521439 4.784343 12.436356 12.896077 13.311918 2.163199 1.100511 8.653884 9.580742 6.212246 7.450044 4.352731 10.434519 11.385135 3.930651 3.736588 12.925372 13.703986 14.391126 1.797619 0.000000 5.080245 3.221236 4.990933 9.261951 10.748732 6.407065 8.548451 8.672385 7.152912 7.302440 11.477176 11.613812 2.783119 4.300686 12.886519 13.008417 13.603834 2.173063 1.105572 9.209520 9.415270 6.790722 7.061732 4.590115 11.030520 11.283053 2.955318 2.651161 13.502161 13.708764 14.698234 1.775525 1.808681 0.000000 C16H15NO2 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 0 238.17669999999987 AuxInfo=1/0/N:19,17,15,16,11,12,7,8,9,10,13,18,5,4,6,14,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:34O1O1NC3C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s3;s4;s4;s6s7;s6s8;s5;s5;;s1s3s13;s11;s12;s15s16;s2s13;s18;s7;s8;s9;s10;s3;s11;s12;s13;s13;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3711822 0.1252314 0.1162150 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= 10440 NPrTT= 53745 LenC2= 8585 LenP2D= 27622. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.31D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 206 206 206 206 206 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -822.492521795550 -822.332252987725 0.160268807825 -822.654156173750 -0.321903186024 -822.619037156878 0.035119016872 -822.815033849395 -0.195996692517 -822.853573252698 -0.038539403303 -822.856519810649 -0.002946557951 -822.857046817451 -0.000527006801 -822.857120676116 -0.000073858666 -822.857128288782 -0.000007612665 -822.857198043689 -0.000069754908 -822.857197338780 0.000000704909 -822.857198352581 -0.000001013801 -822.857198359437 -0.000000006856 -822.857198393709 -0.000000034272 -822.857198396277 -0.000000002568 -822.857198396497 -0.000000000220 -822.857198396502 -0.000000000005 -822.857198396515 -0.000000000013 -822.857198397 19 8.187250526733e+02 -4.394145002415e+03 1.513695802978e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063847. IVT= 166822 IEndB= 166822 NGot= 939524096 MDV= 643857070 LenX= 643857070 LenY= 643808229 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= 24310 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907235. 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= 24310 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= 1.03D-14 1.00D-09 XBig12= 7.70D+02 2.24D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 1.33D+02 2.67D+00. 102 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 5.13D-01 7.63D-02. 102 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 3.72D-04 1.42D-03. 76 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 9.06D-08 3.66D-05. 14 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 9.38D-12 3.99D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 1.99D-15 4.40D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 500 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 351.925 -11.167 177.838 0.545 -0.773 90.695 557.509 -37.142 411.745 2.259 9.959 149.022 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2137S 2018-03-26T11:23:06.000+02:00 -18.79116 -18.74405 -14.03874 -10.02674 -10.01565 -9.95310 -9.93637 -9.92418 -9.91496 -9.91287 -9.90882 -9.90644 -9.90447 -9.90429 -9.90355 -9.90332 -9.90245 -9.90211 -9.89891 -0.98663 -0.95595 -0.86387 -0.78504 -0.76523 -0.73501 -0.70494 -0.68043 -0.67879 -0.67014 -0.64950 -0.58468 -0.56579 -0.54089 -0.53350 -0.51804 -0.50854 -0.48662 -0.46822 -0.45253 -0.44240 -0.42866 -0.42273 -0.41048 -0.40298 -0.39158 -0.39112 -0.38405 -0.38127 -0.37495 -0.36791 -0.36603 -0.36030 -0.35334 -0.33745 -0.33471 -0.32960 -0.31449 -0.30881 -0.29951 -0.29079 -0.27288 -0.23894 -0.22897 -0.22688 -0.22358 -0.21150 -0.18631 -0.09633 -0.06534 -0.03996 -0.03256 -0.03083 0.00979 0.06519 0.08698 0.08790 0.09169 0.09723 0.10540 0.10804 0.11940 0.12249 0.13352 0.13433 0.13802 0.14278 0.14439 0.15021 0.15708 0.16777 0.17609 0.18406 0.19051 0.19844 0.20624 0.21779 0.21835 0.22009 0.22526 0.23354 0.24437 0.25224 0.25924 0.26248 0.26979 0.27159 0.28131 0.29314 0.29530 0.30572 0.30748 0.31422 0.32075 0.32449 0.33130 0.33647 0.34546 0.35263 0.35933 0.36346 0.36989 0.37446 0.38183 0.38499 0.38724 0.39057 0.39542 0.39912 0.40514 0.41082 0.41824 0.42603 0.42953 0.44076 0.45370 0.45712 0.45880 0.46778 0.47187 0.48059 0.49146 0.50200 0.51263 0.51625 0.53529 0.55087 0.56845 0.58669 0.59582 0.62096 0.62298 0.63229 0.63578 0.64331 0.64664 0.65055 0.66827 0.70738 0.71360 0.73739 0.75366 0.77293 0.79276 0.79525 0.81561 0.84493 0.87028 0.87141 0.90174 0.92599 0.92811 0.93236 0.94223 0.94677 0.96480 0.97460 0.99361 0.99808 1.00758 1.03498 1.03944 1.06091 1.06833 1.08581 1.09986 1.13055 1.17295 1.18536 1.19868 1.21435 1.25491 1.26130 1.29428 1.31399 1.31708 1.38285 1.42657 1.47582 1.48550 1.61023 1.69991 22.27440 22.36557 22.43842 22.45715 22.54540 22.55784 22.58001 22.59000 22.60801 22.61520 22.63315 22.68211 22.71595 22.72963 22.77362 22.79623 31.51184 41.48874 41.55179 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 N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.256661 -0.250922 -0.454475 0.373602 0.334902 0.477421 -0.378421 -0.395959 -0.470972 -0.367474 -0.395127 -0.394131 -0.623713 0.177907 -0.235917 -0.236558 -0.243669 0.283434 -0.765153 0.237920 0.237430 0.232966 0.303774 0.361619 0.235404 0.237925 0.272228 0.266020 0.224018 0.224527 0.228581 0.251727 0.262445 0.245302 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 18 19 O O N C C C C C C C C C C C C C C C C -0.256661 -0.250922 -0.092856 0.373602 0.334902 0.477421 -0.140501 -0.158528 -0.238006 -0.063700 -0.159724 -0.156205 -0.085466 0.177907 -0.011899 -0.012031 -0.015089 0.283434 -0.005678 0.00000 -1.27428585e+00 -5.74108214e-01 -1.51149108e-01 3.51924864e+02 -1.11674494e+01 1.77837729e+02 5.45257849e-01 -7.73067398e-01 9.06945144e+01 -4.4170 -2.4771 -0.0011 -0.0005 0.0003 5.2117 21.2292 38.6743 49.6218 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 21.2118 38.6631 49.6093 59.9681 75.0510 83.6776 118.5056 120.2145 150.4653 181.8013 222.7978 251.5829 307.5640 338.2843 361.2229 374.4673 405.4600 413.3849 431.3825 450.9864 499.7075 532.7309 550.2847 568.1955 592.7907 614.1961 636.3789 668.7053 701.3606 732.6568 739.0800 771.2799 812.3343 825.6689 836.3329 848.7404 861.0389 883.7221 897.9768 917.6395 931.1719 955.3438 972.3065 980.0824 986.0681 990.0575 992.3424 993.2167 1017.4201 1023.5671 1040.7939 1084.8019 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