Gaussian 09 GINC-KIMIK2074 CBGUSER 000264330 EM64L-G09RevD.01 27-Feb-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 242.16539999999986 0 1 AuxInfo=1/0/N:19,17,16,15,14,10,11,9,12,8,6,5,7,13,18,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:34O1OO1NC3C3C3C3CC3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s5s7;;s6;s7s10;s9;s1s4s9;s5;s6;s14;s15s16;s2s3s12;s2;s8;s9;s9;s10;s11;s4;s12;s12;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19732.inp" -scrdir="/scratch/" chk=000264330.chk nprocshared=4 mem=3GB #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 000264330 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 14 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 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 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 2 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 2 3 4 4 4 5 5 5 6 6 7 7 8 9 9 9 9 10 10 11 12 12 12 14 14 15 15 16 16 17 19 19 19 13 18 19 18 7 13 25 6 8 14 10 15 8 11 20 12 13 21 22 11 23 24 18 26 27 16 28 17 29 17 30 31 32 33 34 1.2142 1.3768 1.4531 1.2085 1.4339 1.4115 1.0233 1.4199 1.4263 1.4329 1.4309 1.4301 1.3854 1.4315 1.0867 1.5273 1.5197 1.1162 1.1104 1.37 1.0911 1.0962 1.5022 1.1189 1.1135 1.3721 1.0882 1.3725 1.0893 1.426 1.0893 1.0882 1.0949 1.0942 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A58 18 7 7 13 6 6 8 5 5 10 4 4 8 5 5 7 12 12 12 13 13 21 6 6 11 7 7 10 9 9 9 18 18 26 1 1 4 5 5 16 6 6 17 14 14 17 15 15 16 2 2 3 2 2 2 32 32 33 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 13 25 25 8 14 14 10 15 15 8 11 11 7 20 20 13 21 22 21 22 22 11 23 23 10 24 24 18 26 27 26 27 27 4 9 9 16 28 28 17 29 29 17 30 30 16 31 31 3 12 12 32 33 34 33 34 34 116.8469 126.4929 114.9999 118.5043 119.5519 119.0448 121.4033 118.9564 119.3049 121.7387 117.7083 121.5752 120.7164 119.9617 118.2597 121.7787 110.3488 109.6902 110.0148 110.1414 111.2528 105.2741 121.1985 118.5812 120.2203 119.6151 119.4825 120.9024 110.809 110.5831 111.2304 109.5865 110.7859 103.6251 122.9617 123.7973 113.2401 120.3531 118.6962 120.9507 120.4636 118.6436 120.8928 120.5732 120.8147 118.6121 120.2604 120.9783 118.7613 122.0838 108.4152 129.5009 110.1636 108.9525 102.5719 110.8003 112.0532 111.9695 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 18 18 18 13 13 25 25 7 7 25 25 8 8 14 14 6 6 14 14 6 6 8 8 5 5 15 15 5 5 10 10 4 4 11 11 4 4 8 8 13 13 13 21 21 21 22 22 22 12 12 21 21 22 22 6 6 23 23 9 9 26 26 27 27 5 5 28 28 6 6 29 29 14 14 30 30 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 19 19 19 7 7 7 7 13 13 13 13 6 6 6 6 8 8 8 8 14 14 14 14 10 10 10 10 15 15 15 15 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 18 18 18 18 18 18 16 16 16 16 17 17 17 17 17 17 17 17 3 12 32 33 34 8 11 8 11 1 9 1 9 10 15 10 15 7 20 7 20 16 28 16 28 11 23 11 23 17 29 17 29 5 20 5 20 10 24 10 24 18 26 27 18 26 27 18 26 27 1 4 1 4 1 4 7 24 7 24 2 3 2 3 2 3 17 30 17 30 16 31 16 31 15 31 15 31 -1.7001 178.1902 50.8264 -70.9145 170.2787 -179.4784 0.6299 -0.1137 179.9946 0.1081 179.7728 -179.2367 0.4279 -0.0189 179.9955 179.9798 -0.0059 -0.0061 179.9632 179.9953 -0.0355 0.0048 -179.9816 -179.9965 0.017 0.023 -179.9659 -179.9917 0.0194 0.0014 179.9954 -179.9838 0.0102 -179.8651 0.1668 0.0276 -179.9405 179.8647 -0.1853 -0.0238 179.9261 165.8581 44.1361 -70.4364 44.3387 -77.3833 168.0442 -71.0106 167.2673 52.6948 -6.1201 174.2185 115.1314 -64.5301 -128.5271 51.8114 -0.0019 -179.9511 179.9868 0.0376 165.0292 -15.0913 -72.6659 107.2137 41.0691 -139.0514 0.0007 -179.9928 179.9868 -0.0067 0.0041 179.9958 -179.9897 0.0019 -0.0053 -179.9971 179.9883 -0.0035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 204 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= 8311 LenP2D= 26793. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.74D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00189 0.00444 0.00773 0.01246 0.01388 0.01540 0.01709 0.01728 0.01740 0.01766 0.01910 0.01937 0.01946 0.01997 0.02014 0.02058 0.02069 0.02097 0.02102 0.02169 0.02214 0.02272 0.03521 0.03786 0.04251 0.04502 0.05373 0.05481 0.09183 0.09378 0.10139 0.10562 0.12779 0.12991 0.14465 0.15777 0.16000 0.16000 0.16000 0.16001 0.16003 0.16007 0.16030 0.16058 0.16204 0.21876 0.22000 0.22216 0.22297 0.22318 0.23124 0.23507 0.23966 0.24365 0.24744 0.24928 0.25140 0.25513 0.26359 0.30037 0.30595 0.31640 0.31931 0.32175 0.32312 0.32529 0.33647 0.34057 0.34237 0.34295 0.34690 0.34782 0.34901 0.34923 0.35028 0.35072 0.35201 0.36694 0.38051 0.38656 0.39168 0.39699 0.40832 0.41389 0.42467 0.43463 0.43846 0.46135 0.47017 0.48563 0.49735 0.50909 0.52325 0.82425 1.00598 RFO step: Lambda=-2.93074264D-08. 1 2 0.00086868 0.00000093 0.00000089 0.00000002 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 A58 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 2.39510 2.63853 2.80397 2.36912 2.69442 2.63534 1.93383 2.73908 2.70020 2.71315 2.70839 2.70828 2.65321 2.71765 2.07639 2.90634 2.90328 2.09466 2.09129 2.63328 2.07207 2.06171 2.86654 2.09478 2.08515 2.63903 2.07265 2.64005 2.07227 2.70676 2.07049 2.07003 2.08429 2.08421 2.07637 2.01949 2.25873 2.00740 2.01691 2.07747 2.07416 2.13156 2.06686 2.07982 2.13650 2.05621 2.13234 2.09462 2.11429 2.07103 2.09786 1.94117 1.89230 1.93431 1.89560 1.94012 1.85737 2.12873 2.07281 2.08165 2.08440 2.07474 2.12404 1.95598 1.89031 1.96022 1.89651 1.90959 1.84694 2.16539 2.13342 1.98403 2.10653 2.07788 2.09878 2.10771 2.07458 2.10089 2.10187 2.09594 2.08538 2.09628 2.09951 2.08739 2.14477 1.92933 2.20888 1.92465 1.92413 1.82803 1.90472 1.94091 1.94066 -0.02962 3.09142 1.06665 -1.03776 -3.12687 -3.11534 0.03129 0.00666 -3.12990 -0.02396 3.08991 3.13731 -0.03200 -0.00114 3.14052 3.14086 -0.00067 0.00019 3.14129 3.14135 -0.00073 0.00090 -3.14113 -3.14027 0.00089 0.00089 -3.14059 -3.14077 0.00094 -0.00003 3.14115 -3.14156 -0.00038 -3.13561 0.00647 0.00106 -3.14004 3.13513 -0.00627 -0.00132 3.14047 2.75991 0.66803 -1.36529 0.67685 -1.41503 2.83484 -1.35564 2.83567 0.80235 -0.44989 2.71885 1.63120 -1.48324 -2.61424 0.55451 0.00034 -3.14146 -3.14137 0.00002 2.84553 -0.31755 -1.34940 1.77071 0.65940 -2.50367 -0.00043 3.14134 -3.14158 0.00019 0.00052 -3.14159 -3.14066 0.00042 -0.00029 -3.14137 3.14113 0.00004 -0.00001 -0.00008 0.00004 0.00002 0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 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 0.00000 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 0.00007 -0.00027 0.00018 -0.00001 0.00010 -0.00008 0.00000 0.00004 0.00003 -0.00002 0.00003 -0.00002 0.00000 0.00000 0.00001 0.00003 -0.00009 0.00004 0.00002 0.00000 0.00001 0.00000 -0.00008 0.00003 0.00002 0.00005 0.00001 0.00005 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00011 -0.00006 -0.00011 0.00017 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00004 0.00001 0.00003 -0.00001 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0.00000 -0.00001 0.00000 -0.00003 -0.00005 0.00003 0.00004 -0.00001 0.00004 0.00000 -0.00002 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00008 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00003 0.00001 0.00002 0.00002 -0.00009 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00004 -0.00006 -0.00001 0.00001 0.00001 0.00006 -0.00006 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 -0.00004 0.00006 -0.00002 -0.00003 0.00001 0.00000 0.00002 -0.00002 0.00003 -0.00007 -0.00002 0.00095 0.00094 0.00090 -0.00001 -0.00006 -0.00004 -0.00009 0.00001 0.00002 0.00004 0.00005 -0.00006 -0.00004 0.00000 0.00002 0.00005 0.00004 -0.00001 -0.00003 -0.00002 -0.00004 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-0.00010 -0.00003 0.00009 0.00012 -0.00019 -0.00005 0.00008 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00003 -0.00001 -0.00004 0.00005 -0.00001 -0.00005 0.00006 0.00007 0.00010 -0.00017 -0.00017 -0.00002 -0.00005 0.00009 -0.00002 0.00016 -0.00012 -0.00008 0.00277 0.00278 0.00263 0.00005 0.00004 0.00010 0.00008 0.00005 0.00012 0.00001 0.00007 -0.00006 -0.00004 -0.00001 0.00001 0.00002 0.00000 -0.00003 -0.00006 -0.00001 -0.00003 0.00005 0.00003 0.00005 0.00001 0.00003 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00004 0.00003 0.00006 -0.00002 0.00001 -0.00004 0.00000 -0.00024 -0.00035 -0.00004 -0.00037 -0.00048 -0.00017 -0.00018 -0.00029 0.00002 0.00084 0.00078 0.00092 0.00086 0.00078 0.00072 0.00000 -0.00004 0.00004 0.00000 -0.00052 -0.00048 -0.00053 -0.00048 -0.00063 -0.00059 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00003 0.00000 2.39514 2.63821 2.80418 2.36915 2.69452 2.63530 1.93384 2.73910 2.70025 2.71314 2.70843 2.70828 2.65321 2.71765 2.07640 2.90637 2.90318 2.09469 2.09132 2.63328 2.07208 2.06170 2.86653 2.09480 2.08516 2.63908 2.07267 2.64010 2.07228 2.70677 2.07050 2.07003 2.08429 2.08418 2.07635 2.01957 2.25868 2.00729 2.01706 2.07746 2.07416 2.13157 2.06687 2.07982 2.13650 2.05618 2.13234 2.09465 2.11427 2.07099 2.09792 1.94127 1.89229 1.93431 1.89566 1.94012 1.85722 2.12872 2.07275 2.08171 2.08439 2.07471 2.12408 1.95607 1.89021 1.96019 1.89660 1.90971 1.84676 2.16534 2.13350 1.98400 2.10654 2.07789 2.09876 2.10772 2.07460 2.10086 2.10186 2.09590 2.08543 2.09628 2.09946 2.08745 2.14484 1.92943 2.20871 1.92448 1.92411 1.82798 1.90481 1.94089 1.94081 -0.02974 3.09134 1.06942 -1.03498 -3.12423 -3.11529 0.03133 0.00676 -3.12981 -0.02391 3.09002 3.13732 -0.03193 -0.00120 3.14047 3.14085 -0.00066 0.00021 3.14128 3.14132 -0.00079 0.00089 -3.14116 -3.14022 0.00091 0.00094 -3.14059 -3.14074 0.00092 -0.00003 3.14114 -3.14153 -0.00036 -3.13560 0.00652 0.00108 -3.13998 3.13510 -0.00625 -0.00136 3.14047 2.75966 0.66767 -1.36533 0.67648 -1.41551 2.83468 -1.35582 2.83538 0.80238 -0.44905 2.71964 1.63212 -1.48238 -2.61346 0.55522 0.00034 -3.14150 -3.14132 0.00002 2.84501 -0.31802 -1.34993 1.77023 0.65877 -2.50426 -0.00044 3.14133 -3.14157 0.00020 0.00049 -3.14159 -3.14067 0.00043 -0.00027 -3.14137 3.14115 0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000009 0.004984 0.000869 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.621845e-08 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 2 3 4 4 4 5 5 5 6 6 7 7 8 9 9 9 9 10 10 11 12 12 12 14 14 15 15 16 16 17 19 19 19 13 18 19 18 7 13 25 6 8 14 10 15 8 11 20 12 13 21 22 11 23 24 18 26 27 16 28 17 29 17 30 31 32 33 34 1.2674 1.3962 1.4838 1.2537 1.4258 1.3946 1.0233 1.4495 1.4289 1.4357 1.4332 1.4332 1.404 1.4381 1.0988 1.538 1.5363 1.1084 1.1067 1.3935 1.0965 1.091 1.5169 1.1085 1.1034 1.3965 1.0968 1.3971 1.0966 1.4324 1.0957 1.0954 1.103 1.1029 1.0988 -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 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 A58 18 7 7 13 6 6 8 5 5 10 4 4 8 5 5 7 12 12 12 13 13 21 6 6 11 7 7 10 9 9 9 18 18 26 1 1 4 5 5 16 6 6 17 14 14 17 15 15 16 2 2 3 2 2 2 32 32 33 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 13 25 25 8 14 14 10 15 15 8 11 11 7 20 20 13 21 22 21 22 22 11 23 23 10 24 24 18 26 27 26 27 27 4 9 9 16 28 28 17 29 29 17 30 30 16 31 31 3 12 12 32 33 34 33 34 34 115.7081 129.4158 115.0153 115.5603 119.0301 118.8406 122.1293 118.4224 119.165 122.4126 117.8124 122.1744 120.0126 121.1401 118.6613 120.1986 111.221 108.421 110.8277 108.6097 111.1609 106.4192 121.9672 118.763 119.2698 119.4275 118.874 121.6985 112.0692 108.3066 112.3124 108.6617 109.4112 105.8221 124.0679 122.236 113.6763 120.6953 119.0535 120.2512 120.7629 118.8649 120.3722 120.428 120.0887 119.4833 120.1083 120.2929 119.5988 122.886 110.5425 126.5596 110.2745 110.2446 104.7384 109.1322 111.2058 111.1914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 18 18 18 13 13 25 25 7 7 25 25 8 8 14 14 6 6 14 14 6 6 8 8 5 5 15 15 5 5 10 10 4 4 11 11 4 4 8 8 13 13 13 21 21 21 22 22 22 12 12 21 21 22 22 6 6 23 23 9 9 26 26 27 27 5 5 28 28 6 6 29 29 14 14 30 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 18 18 19 19 19 7 7 7 7 13 13 13 13 6 6 6 6 8 8 8 8 14 14 14 14 10 10 10 10 15 15 15 15 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 18 18 18 18 18 18 16 16 16 16 17 17 17 17 17 17 17 3 12 32 33 34 8 11 8 11 1 9 1 9 10 15 10 15 7 20 7 20 16 28 16 28 11 23 11 23 17 29 17 29 5 20 5 20 10 24 10 24 18 26 27 18 26 27 18 26 27 1 4 1 4 1 4 7 24 7 24 2 3 2 3 2 3 17 30 17 30 16 31 16 31 15 31 15 -1.6971 177.1256 61.1143 -59.4591 -179.1562 -178.4957 1.7929 0.3816 -179.3299 -1.373 177.0385 179.7548 -1.8336 -0.0654 179.9383 179.9582 -0.0382 0.0107 179.9826 179.9863 -0.0417 0.0516 -179.9735 -179.9241 0.0508 0.0508 -179.9426 -179.953 0.0536 -0.0019 179.9746 -179.9981 -0.0216 -179.6575 0.371 0.0605 -179.9111 179.6296 -0.3591 -0.0757 179.9356 158.1309 38.275 -78.2252 38.7806 -81.0753 162.4244 -77.6723 162.4718 45.9715 -25.7767 155.7788 93.461 -84.9834 -149.7847 31.7709 0.0193 -179.9923 -179.9872 0.0012 163.0368 -18.194 -77.3149 101.4542 37.781 -143.4498 -0.0247 179.9857 -179.9993 0.011 0.0296 -179.9999 -179.9465 0.024 -0.0165 -179.9873 179.9732 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 242.16539999999986 AuxInfo=1/0/N:19,17,16,15,14,10,11,9,12,8,6,5,7,13,18,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:34O1OO1NC3C3C3C3CC3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s5s7;;s6;s7s10;s9;s1s4s9;s5;s6;s14;s15s16;s2s3s12;s2;s8;s9;s9;s10;s11;s4;s12;s12;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.988475 0.000000 4.949457 2.263505 0.000000 2.308976 6.067728 5.210678 0.000000 5.288837 9.775927 8.877496 3.730624 0.000000 5.222284 10.046859 9.412578 4.252227 1.419886 0.000000 2.927913 7.365956 6.617175 1.433885 2.434574 2.818688 0.000000 4.294616 8.477463 7.491755 2.412985 1.426295 2.459282 1.385353 0.000000 2.415863 3.673848 2.872752 2.448330 6.178514 6.626506 3.834004 4.835473 0.000000 4.115467 9.071868 8.680124 3.741189 2.455761 1.430883 2.421644 2.816126 5.883980 0.000000 2.801864 7.720318 7.321134 2.500940 2.828864 2.440343 1.431482 2.448315 4.522870 1.370012 0.000000 2.761774 2.336423 2.454870 3.772058 7.454423 7.714419 5.035295 6.182972 1.527331 6.773623 5.411825 0.000000 1.214194 4.836791 4.326659 1.411463 4.970096 5.232948 2.540777 3.753235 1.519659 4.392263 3.024082 2.501261 0.000000 6.662403 10.967407 9.905803 4.906225 1.432899 2.458617 3.752206 2.493457 7.316557 3.762991 4.261502 8.676004 6.234342 0.000000 6.552916 11.437814 10.836787 5.682010 2.459511 1.430140 4.248695 3.763077 8.052212 2.499137 3.751263 9.110919 6.642885 2.815546 0.000000 7.694633 12.194996 11.210715 6.133991 2.433682 2.816178 4.868256 3.741693 8.572830 4.246833 5.078888 9.880400 7.402046 1.372082 2.426897 0.000000 7.649225 12.414144 11.640891 6.466506 2.821499 2.432978 5.073090 4.247684 8.902769 3.747876 4.873281 10.078974 7.582209 2.430327 1.372504 1.426003 0.000000 4.219696 1.376804 1.208458 4.934279 8.662528 9.044628 6.292198 7.323620 2.493886 8.176849 6.808659 1.502191 3.819326 9.800693 10.458177 11.060256 11.363337 0.000000 6.396112 1.453120 2.689001 7.331596 11.060618 11.401449 8.676497 9.725058 4.889802 10.464874 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12.261118 13.210916 13.602506 14.046001 2.739480 1.102957 9.587218 5.066616 5.151486 11.592073 9.105852 7.345956 4.736596 4.322979 12.056192 13.715187 14.401916 15.129215 0.000000 6.599570 2.133223 2.721055 7.641055 11.379582 11.742727 8.976667 10.033107 5.212097 10.806264 9.424851 4.107371 6.458787 12.513801 13.149681 13.802668 14.099905 2.727055 1.102916 9.937879 5.027762 5.619864 11.282046 8.785897 7.650819 4.286780 4.537527 12.435994 13.544273 14.674217 15.160740 1.797311 0.000000 7.099624 2.058760 3.800241 8.161652 11.888439 12.240016 9.489008 10.547828 5.776038 11.292976 9.918425 4.451537 6.984608 13.023271 13.641287 14.308108 14.597875 3.316226 1.098767 10.454535 5.918298 6.017722 11.751719 9.265605 8.172413 4.725726 4.433956 12.946216 14.024236 15.179830 15.655219 1.816736 1.816546 0.000000 1.7210769 0.1040596 0.0994405 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= 205 206 206 206 206 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 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= 8262 LenP2D= 26591. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.96D-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 -859.574775137267 -859.519014460169 0.055760677098 -859.821501033554 -0.302486573385 -859.802814534380 0.018686499174 -859.917222597651 -0.114408063271 -859.942130374752 -0.024907777101 -859.942802049332 -0.000671674580 -859.943040507367 -0.000238458035 -859.943059480705 -0.000018973337 -859.943064644072 -0.000005163368 -859.943064011873 0.000000632200 -859.943065046305 -0.000001034432 -859.943065073079 -0.000000026774 -859.943065096972 -0.000000023893 -859.943065099954 -0.000000002982 -859.943065100094 -0.000000000140 -859.943065100110 -0.000000000016 -859.943065100096 0.000000000014 -859.943065100 18 8.566377747516e+02 -4.531781235858e+03 1.552531074459e+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= 402653184 MDV= 106986522 LenX= 106986522 LenY= 106937681 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. 2.81465394e-01 -6.93369600e-01 -3.37579685e-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 8 7 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 0.003084565 0.072618119 0.006697692 -0.001272928 0.017115411 -0.008498315 0.001896753 -0.062897451 0.029052511 -0.003203969 0.007272930 0.000373002 0.003765505 -0.016864437 -0.001238953 -0.004711415 0.017159561 0.001269138 0.020642127 -0.002056147 -0.000064831 -0.011791835 0.000191553 0.000135160 0.003540736 -0.008501328 0.003362328 -0.017181795 0.001278995 0.000103256 0.018180463 0.007181286 0.000373571 -0.008009884 0.008787863 -0.000963153 -0.010968931 -0.074370807 -0.007055402 0.015221374 -0.002938890 -0.000262619 0.011717884 0.010592346 0.000686110 -0.016805084 0.000850922 0.000162607 -0.014051505 -0.008659554 -0.000587004 -0.006030797 0.052972298 -0.024749065 0.004954921 0.004020978 -0.003176636 0.003231565 -0.006862527 -0.000543408 -0.000551222 0.003525210 -0.003336467 -0.001679713 0.001668655 0.001146410 -0.000350218 0.003403894 0.000250426 -0.003264996 -0.004316700 -0.000299952 0.003046233 0.001230289 -0.000073319 0.000559455 -0.007020324 -0.003203811 0.002321775 -0.004365415 0.005051073 0.000925646 -0.005690528 -0.000430454 -0.001252556 0.004707637 0.000367029 -0.002630425 -0.003702451 -0.000254244 -0.004614038 0.002193497 0.000184422 0.003317264 -0.005096387 -0.000345734 0.005137008 -0.002103562 0.005028334 0.006828040 -0.001324937 0.000840298 0.074370807 0.015151812 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -859.956702242776 -859.956708194414 -0.000005951638 -859.956707988517 0.000000205897 -859.956708231286 -0.000000242769 -859.956708237920 -0.000000006633 -859.956708239414 -0.000000001494 -859.956708239447 -0.000000000034 -859.956708239486 -0.000000000039 -859.956708239528 -0.000000000041 -859.956708240 9 8.557743053738e+02 -4.503631390902e+03 1.538939990390e+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= 402653184 MDV= 106986522 LenX= 106986522 LenY= 106937681 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. (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 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 -18.811009 -18.765056 -18.747622 -14.053017 -10.032762 -10.016168 -9.962284 -9.953179 -9.922712 -9.922062 -9.918839 -9.917755 -9.913639 -9.909991 -9.909973 -9.908947 -9.908559 -9.908121 -9.905317 -1.011684 -0.960757 -0.933778 -0.872923 -0.796135 -0.750359 -0.733899 -0.706243 -0.683968 -0.666969 -0.657541 -0.616347 -0.577351 -0.572041 -0.546434 -0.527818 -0.506246 -0.492165 -0.469063 -0.463172 -0.452522 -0.445601 -0.422143 -0.416872 -0.411954 -0.407514 -0.400855 -0.386238 -0.383797 -0.377945 -0.374657 -0.365130 -0.357541 -0.353710 -0.348908 -0.334896 -0.333000 -0.314679 -0.309099 -0.307057 -0.299653 -0.295313 -0.267773 -0.261522 -0.252172 -0.233478 -0.214697 -0.213233 -0.190687 -0.075480 -0.054627 -0.047291 -0.021373 -0.010291 0.036685 0.040956 0.054500 0.086691 0.094178 0.101181 0.103707 0.114592 0.120808 0.126834 0.129849 0.133921 0.136246 0.142428 0.159117 0.160561 0.167129 0.168517 0.173810 0.179262 0.184491 0.193974 0.207004 0.213791 0.219211 0.226162 0.231964 0.233419 0.241390 0.250511 0.255759 0.259820 0.261372 0.268784 0.273681 0.277674 0.288982 0.300532 0.302508 0.310557 0.316944 0.323204 0.332939 0.342980 0.345487 0.356430 0.359183 0.363034 0.370275 0.377098 0.381253 0.384069 0.389101 0.397634 0.403702 0.404602 0.406383 0.409694 0.413270 0.417401 0.427982 0.443268 0.443966 0.465362 0.476365 0.484404 0.497386 0.500406 0.512749 0.515491 0.537980 0.550200 0.564938 0.579458 0.596323 0.613405 0.620277 0.632761 0.639766 0.663819 0.683435 0.694000 0.701965 0.707414 0.734015 0.755157 0.767672 0.776540 0.806752 0.812551 0.816558 0.824551 0.839755 0.852228 0.858249 0.897052 0.898008 0.930732 0.937361 0.953331 0.963749 0.978524 0.990653 0.996172 1.025714 1.030667 1.031961 1.040735 1.064336 1.072467 1.092700 1.108496 1.136740 1.161638 1.179602 1.221357 1.232637 1.256434 1.290948 1.327002 1.351808 1.375173 1.429503 1.446883 1.481372 1.635796 1.701325 1.723866 22.264177 22.370972 22.448711 22.467620 22.501119 22.559356 22.566615 22.584045 22.593769 22.655927 22.674486 22.690292 22.741511 22.762044 22.786621 31.493047 41.494914 41.535894 41.551349 29.116046 29.117218 29.117262 22.044556 15.957641 15.957993 15.956752 15.958563 15.953839 15.955896 15.955594 15.953620 15.953226 15.955423 15.954390 15.954631 15.954563 15.956026 15.954025 2.490623 2.453466 2.822890 2.106988 1.512022 1.545399 1.505825 1.602909 1.647733 1.653842 1.641254 1.626108 1.488005 1.638917 1.386808 1.626811 1.791296 1.498519 1.401009 1.139066 1.288465 1.184213 1.354752 1.653790 1.721965 1.471611 1.353678 1.345604 1.345914 1.624909 1.291311 1.414275 1.355166 1.372522 1.753917 1.365671 1.343805 1.387931 1.586022 2.129061 1.437711 1.408466 1.264866 2.304369 1.305309 2.411578 2.386307 1.311953 1.405256 1.471495 1.778947 2.162810 1.739645 1.555921 1.465459 1.794500 1.725261 1.311239 1.370966 1.171664 1.191242 1.245931 1.244790 1.658160 1.189459 1.538716 1.370239 1.956156 1.492959 1.350074 1.144916 1.388165 1.383415 1.400312 1.510949 1.485973 1.620125 1.168407 1.535133 1.244958 1.437966 1.540255 1.430277 1.343944 1.301155 1.765776 1.343243 1.248184 1.493569 1.403880 1.354505 1.650517 1.746362 1.732772 1.999371 1.588182 1.991761 1.793289 1.737016 1.977775 1.422530 1.398225 2.013686 1.721314 2.151778 1.450060 1.401058 1.422435 2.359456 1.609854 2.101080 2.121420 1.645136 1.966749 2.377014 2.186145 2.193475 2.011890 1.894351 1.960408 2.883951 2.040181 2.020648 3.039838 1.524306 2.061713 2.747186 2.322596 2.221080 2.457174 2.053139 2.375990 2.859781 2.622368 2.528256 2.458783 2.668124 2.692177 2.464815 2.553852 2.037768 2.404290 2.445866 2.684580 2.758229 2.588242 2.845690 2.919424 2.704941 2.740090 2.861975 2.894192 2.914066 2.966866 2.914835 2.875364 2.953511 2.819590 2.823510 2.694156 2.928764 2.569341 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5PY 5PZ 6PX 6PY 6PZ 4 N 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 1.13251 0.85919 0.97240 0.86411 1.31957 1.03349 1.02699 0.45219 0.21565 0.38247 1.13242 0.85926 0.95400 0.89046 0.97029 1.22487 1.21582 0.14953 0.43716 0.43008 1.13254 0.85916 0.97644 0.85608 1.30487 1.03340 1.03782 0.44854 0.29910 0.30128 1.15915 0.83109 0.82411 0.75360 0.97061 0.99057 1.15645 0.11620 0.18375 0.47517 1.17436 0.81383 0.75599 0.43735 0.92048 0.91288 0.77228 -0.12142 -0.27871 0.19167 1.17435 0.81386 0.75531 0.44354 0.92495 0.90629 0.77899 -0.08017 -0.30072 0.19739 1.17439 0.81407 0.76450 0.31225 0.81648 0.94476 0.80833 -0.10107 -0.23172 0.19057 1.17429 0.81399 0.74067 0.59711 0.91600 0.91654 0.80748 0.21857 0.21584 0.27426 1.17423 0.81419 0.72097 0.67799 0.85631 0.89318 0.93966 0.09846 0.15723 0.23400 1.17438 0.81397 0.75164 0.57244 0.92480 0.93225 0.75481 0.10171 0.14830 0.24933 1.17435 0.81404 0.75033 0.57050 0.95398 0.90695 0.76459 0.08238 0.12168 0.23400 1.17421 0.81420 0.72482 0.65138 0.83663 0.92110 0.94008 0.05473 0.15884 0.21265 1.17456 0.81410 0.78903 0.26445 0.88271 0.85784 0.73040 0.07370 0.03331 0.15816 1.17437 0.81403 0.75214 0.54633 0.92116 0.92563 0.76813 0.08508 0.17948 0.25385 1.17439 0.81402 0.75347 0.54828 0.91406 0.93773 0.75951 0.06378 0.19645 0.24907 1.17442 0.81415 0.75467 0.53133 0.93115 0.91660 0.75550 0.06600 0.05446 0.24351 1.17441 0.81416 0.75377 0.53187 0.94032 0.90505 0.76059 0.14132 -0.01949 0.24355 1.17469 0.81398 0.80796 0.25051 0.86776 0.78136 0.77325 0.03615 0.12083 0.12248 1.17437 0.81434 0.75175 0.67250 0.70840 0.95571 0.96491 0.08590 0.18552 0.19131 0.51516 0.25710 0.50158 0.21742 0.51200 0.26133 0.51512 0.24632 0.50529 0.18425 0.49707 0.19378 0.49743 0.20981 0.50717 0.23867 0.51632 0.24774 0.51590 0.24236 0.51611 0.25620 0.51595 0.25547 0.51003 0.24921 0.50979 0.24719 0.51296 0.25155 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 N 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 -0.258585 -0.263909 -0.249224 -0.460703 0.421281 0.386216 0.507439 -0.674751 -0.566220 -0.423638 -0.372787 -0.488641 0.221751 -0.420187 -0.410757 -0.241786 -0.245553 0.251036 -0.504712 0.227736 0.280998 0.226673 0.238560 0.310464 0.309147 0.292759 0.254163 0.235938 0.241743 0.227695 0.228580 0.240765 0.243021 0.235486 0.00000 9.31628227e-02 -8.89994373e-01 -6.23712144e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2368 -2.2621 -1.5853 2.7725 -85.1708 -106.6005 -117.9405 -0.4839 -6.1806 4.6435 18.0665 -3.3632 -14.7033 -0.4839 -6.1806 4.6435 103.6251 -8.6157 -13.9941 -53.4024 19.6146 -35.7222 4.2654 2.6260 -9.9959 9.5567 -9566.5777 -746.3672 -211.4214 93.5596 -191.7634 -4.5280 -3.0786 -51.8045 -27.0723 -2172.9560 -2294.7092 -182.8772 133.3139 -35.2759 13.6165 0 -859.9567082 3.343E-9 2.012E-5 13.4319875,-2.5004538,-10.9315337,-0.3597673,-4.5950942,3.4523219 C01 [X(C15H15N1O3)] 0.0931628 -0.8899944 -0.6237121 @ -0.000014586 -0.000003599 -0.000012054 -0.000100054 -0.000042705 0.000027577 -0.000011464 -0.000008402 0.000017418 0.000033374 -0.000016163 0.000004459 -0.000015565 0.000010449 0.000006061 -0.000004977 -0.000015714 -0.000009499 -0.000024901 0.000009164 -0.000004884 0.000028374 -0.000006713 -0.000000598 -0.000030043 0.000029075 -0.000007445 0.000014734 0.000015588 -0.000002780 0.000005124 0.000001538 -0.000001054 0.000012671 -0.000031257 0.000016702 0.000020268 0.000015370 0.000011216 0.000008718 -0.000007739 0.000003504 0.000004427 0.000012732 -0.000005649 -0.000009948 -0.000004824 0.000000710 -0.000011107 -0.000002019 -0.000001955 0.000085062 0.000065056 -0.000049722 0.000055073 -0.000000907 0.000023850 -0.000005906 -0.000004795 0.000006568 0.000001510 -0.000009542 0.000004077 -0.000001287 -0.000007124 0.000006001 -0.000006199 0.000002084 -0.000012303 0.000002826 0.000000083 -0.000010727 -0.000012288 -0.000002345 0.000005849 -0.000008527 0.000007420 -0.000012619 -0.000001505 0.000001688 -0.000000948 0.000001733 -0.000004864 0.000007382 -0.000000797 0.000004371 -0.000009862 -0.000000752 -0.000003646 0.000004048 -0.000002230 0.000002394 -0.000004265 -0.000003311 -0.000001325 -0.000001986 -0.000007008 0.000000646 0.000001170 -0.000001440 -0.000003972 0.000001758 242.16539999999986 AuxInfo=1/0/N:19,17,16,15,14,10,11,9,12,8,6,5,7,13,18,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:34O1OO1NC3C3C3C3CC3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s5s7;;s6;s7s10;s9;s1s4s9;s5;s6;s14;s15s16;s2s3s12;s2;s8;s9;s9;s10;s11;s4;s12;s12;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000264330 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H15NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.16539999999986 0 1 AuxInfo=1/0/N:19,17,16,15,14,10,11,9,12,8,6,5,7,13,18,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:34O1OO1NC3C3C3C3CC3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s5s7;;s6;s7s10;s9;s1s4s9;s5;s6;s14;s15s16;s2s3s12;s2;s8;s9;s9;s10;s11;s4;s12;s12;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4077.inp" -scrdir="/scratch/" chk=000264330-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 000264330 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 14 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 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 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 2 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| 0.000092 0.000024 0.020524 0.005755 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.648409e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1248.9603809344 220 516 220 68 68 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 0 242.16539999999986 AuxInfo=1/0/N:19,17,16,15,14,10,11,9,12,8,6,5,7,13,18,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:34O1OO1NC3C3C3C3CC3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s5s7;;s6;s7s10;s9;s1s4s9;s5;s6;s14;s15s16;s2s3s12;s2;s8;s9;s9;s10;s11;s4;s12;s12;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.108943 0.000000 4.842379 2.328546 0.000000 2.351894 6.107737 5.277831 0.000000 5.417322 9.836572 8.953615 3.749228 0.000000 5.371088 10.190756 9.483748 4.284307 1.449459 0.000000 3.010417 7.431583 6.661061 1.425828 2.467367 2.859079 0.000000 4.391278 8.502422 7.570737 2.423290 1.428882 2.480469 1.404021 0.000000 2.458467 3.739850 2.897026 2.454774 6.197252 6.690012 3.846644 4.834259 0.000000 4.264816 9.268248 8.727598 3.763639 2.476406 1.433217 2.445228 2.825040 5.967349 0.000000 2.922211 7.886747 7.348951 2.506980 2.862363 2.471961 1.438117 2.461580 4.589391 1.393473 0.000000 2.846849 2.395187 2.477556 3.750343 7.468014 7.799324 5.044026 6.160602 1.537969 6.902555 5.515005 0.000000 1.267430 4.928161 4.315094 1.394560 5.006679 5.301160 2.550065 3.765263 1.536348 4.469739 3.080475 2.536980 0.000000 6.788880 10.986977 9.996306 4.929873 1.435735 2.483938 3.789767 2.507018 7.319939 3.783772 4.297797 8.659484 6.264885 0.000000 6.711669 11.597179 10.907703 5.716906 2.485869 1.433163 4.292039 3.785098 8.121126 2.511980 3.789532 9.209124 6.718373 2.840445 0.000000 7.853538 12.263211 11.319083 6.181745 2.461423 2.848629 4.928747 3.777838 8.611031 4.281375 5.135745 9.909506 7.465305 1.396514 2.451742 0.000000 7.822462 12.545636 11.738049 6.516943 2.854841 2.460471 5.134712 4.283420 8.968268 3.783241 4.932426 10.158655 7.663993 2.455204 1.397055 1.432357 0.000000 4.224971 1.396250 1.253684 4.976888 8.725362 9.149370 6.340622 7.366697 2.533665 8.297404 6.904031 1.516906 3.855009 9.848953 10.571180 11.143712 11.474838 0.000000 6.474750 1.483800 2.735638 7.396156 11.141769 11.550217 8.756082 9.778543 4.959003 10.650845 9.262129 3.770211 6.254879 12.251012 12.965974 13.554535 13.888120 2.438969 0.000000 4.903362 8.447311 7.371041 2.640407 2.180617 3.471501 2.174983 1.098780 4.790336 3.923817 3.461066 6.207201 4.031481 2.731085 4.662901 4.121241 4.920152 7.276637 9.646436 0.000000 2.995640 3.981981 2.496067 2.915991 6.507364 7.040713 4.248931 5.152076 1.108444 6.362654 5.018304 2.161340 2.162385 7.579817 8.458165 8.876231 9.270041 2.611482 4.976055 5.045673 0.000000 3.308875 4.067204 3.217076 2.585419 6.139791 6.829431 3.991576 4.727566 1.106665 6.297154 4.977654 2.190980 2.193763 7.120188 8.255594 8.463756 8.970971 2.946547 5.211769 4.467215 1.773931 0.000000 4.695275 9.769646 9.367827 4.655410 3.467831 2.183757 3.439371 3.921531 6.681200 1.096492 2.153634 7.461927 5.149136 4.663190 2.740338 4.921545 4.130770 8.875422 11.163107 5.020309 7.083149 7.116974 0.000000 2.192564 7.277595 6.924900 2.735790 3.953067 3.467827 2.184895 3.439178 4.301948 2.174794 1.091007 4.978866 2.774390 5.388642 4.683972 6.205210 5.912307 6.385447 8.661847 4.348804 4.761875 4.885890 2.503000 0.000000 3.221115 6.159717 5.133510 1.023341 3.960092 4.787794 2.077068 2.533249 2.500571 4.521844 3.389165 3.942099 2.055119 4.918792 6.192004 6.263151 6.811109 4.978759 7.358177 2.298846 2.859547 2.232916 5.493837 3.741601 0.000000 2.396298 2.790397 3.064795 3.974932 7.567463 7.700369 5.101003 6.359106 2.159893 6.649952 5.290116 1.108509 2.599390 8.853907 9.070578 10.028311 10.127870 2.146134 4.136645 6.581270 2.621393 3.074121 7.068419 4.572977 4.410363 0.000000 3.233351 2.505094 3.271056 4.053501 7.630234 7.951538 5.275259 6.355698 2.207132 7.070306 5.723061 1.103412 2.968435 8.802942 9.338614 10.035218 10.278770 2.151991 3.962386 6.404004 3.085086 2.483642 7.614929 5.204485 4.233290 1.764452 0.000000 7.129659 10.942931 9.844825 5.040146 2.189464 3.475900 4.138338 2.739840 7.290231 4.662138 4.938545 8.691487 6.427656 1.096801 3.937246 2.167150 3.452003 9.780517 12.144337 2.504023 7.507149 6.949661 5.618647 6.009358 4.802774 9.013335 8.836701 0.000000 6.994075 12.002506 11.427317 6.340524 3.475390 2.184913 4.927583 4.661773 8.660088 2.742145 4.131098 9.636374 7.189224 3.937037 1.096596 3.450242 2.168755 11.031555 13.390797 5.617619 9.013593 8.897544 2.512757 4.846162 6.934513 9.382598 9.758234 5.033838 0.000000 8.872399 13.146515 12.139142 7.091154 3.455321 3.944214 5.906508 4.667951 9.483708 5.377028 6.207109 10.819682 8.414160 2.164467 3.437660 1.095657 2.190184 12.011740 14.410484 4.827541 9.722111 9.260218 5.999794 7.283370 7.067858 10.995947 10.936872 2.498371 4.347751 0.000000 8.823072 13.604872 12.817103 7.598517 3.950168 3.455058 6.205806 5.378815 10.046744 4.675218 5.909858 11.216638 8.720887 3.440510 2.166926 2.191239 1.095412 12.545662 14.956212 5.997389 10.345764 10.062075 4.840724 6.841640 7.906229 11.153790 11.325663 4.348080 2.504059 2.512658 0.000000 6.946591 2.133630 2.723049 7.535088 11.242396 11.781520 8.939679 9.842116 5.106015 10.991840 9.599866 4.145966 6.532452 12.261118 13.210917 13.602506 14.046001 2.739480 1.102956 9.587219 5.066616 5.151486 11.592073 9.105852 7.345957 4.736596 4.322979 12.056192 13.715187 14.401917 15.129216 0.000000 6.599570 2.133223 2.721055 7.641054 11.379582 11.742727 8.976666 10.033106 5.212097 10.806264 9.424851 4.107370 6.458786 12.513800 13.149681 13.802667 14.099904 2.727054 1.102915 9.937878 5.027762 5.619863 11.282045 8.785896 7.650819 4.286779 4.537526 12.435994 13.544273 14.674217 15.160740 1.797311 0.000000 7.099624 2.058760 3.800241 8.161652 11.888439 12.240017 9.489007 10.547828 5.776038 11.292976 9.918425 4.451537 6.984608 13.023271 13.641288 14.308108 14.597875 3.316226 1.098767 10.454535 5.918298 6.017721 11.751719 9.265605 8.172413 4.725726 4.433955 12.946216 14.024236 15.179830 15.655220 1.816736 1.816545 0.000000 C15H15NO3 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 0 242.16539999999986 AuxInfo=1/0/N:19,17,16,15,14,10,11,9,12,8,6,5,7,13,18,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:34O1OO1NC3C3C3C3CC3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s5s7;;s6;s7s10;s9;s1s4s9;s5;s6;s14;s15s16;s2s3s12;s2;s8;s9;s9;s10;s11;s4;s12;s12;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7210768 0.1040596 0.0994405 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= 8262 LenP2D= 26591. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.96D-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 -859.588591982755 -859.439328286201 0.149263696554 -859.817972379764 -0.378644093563 -859.811992801478 0.005979578287 -859.902969750402 -0.090976948924 -859.955690024591 -0.052720274189 -859.956273805273 -0.000583780682 -859.956687833750 -0.000414028476 -859.956728408432 -0.000040574682 -859.956734551461 -0.000006143029 -859.956740441359 -0.000005889898 -859.956739773007 0.000000668352 -859.956740801162 -0.000001028156 -859.956740828629 -0.000000027467 -859.956740862567 -0.000000033938 -859.956740865686 -0.000000003119 -859.956740865787 -0.000000000101 -859.956740865767 0.000000000020 -859.956740865805 -0.000000000039 -859.956740866 19 8.557739985092e+02 -4.503630623371e+03 1.538939503062e+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=300907263. 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= 7.43D+02 1.59D+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= 1.98D+02 2.67D+00. 102 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 8.11D-01 8.97D-02. 102 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 2.48D-04 1.58D-03. 76 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 7.23D-08 2.79D-05. 10 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 1.03D-11 3.58D-07. 3 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 1.93D-15 3.31D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 497 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 330.161 15.149 168.471 1.375 1.249 90.041 546.393 50.274 386.585 5.301 -0.497 154.203 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2009.600S 2018-02-27T04:00:43.000+01:00 -18.81101 -18.76506 -18.74763 -14.05302 -10.03276 -10.01617 -9.96229 -9.95318 -9.92272 -9.92206 -9.91884 -9.91777 -9.91365 -9.91000 -9.90998 -9.90896 -9.90857 -9.90813 -9.90533 -1.01169 -0.96076 -0.93378 -0.87293 -0.79614 -0.75036 -0.73390 -0.70625 -0.68397 -0.66697 -0.65754 -0.61635 -0.57736 -0.57204 -0.54644 -0.52782 -0.50625 -0.49217 -0.46906 -0.46318 -0.45252 -0.44560 -0.42214 -0.41687 -0.41196 -0.40752 -0.40086 -0.38624 -0.38380 -0.37795 -0.37466 -0.36514 -0.35755 -0.35372 -0.34891 -0.33490 -0.33300 -0.31468 -0.30910 -0.30706 -0.29966 -0.29532 -0.26778 -0.26152 -0.25217 -0.23348 -0.21470 -0.21324 -0.19069 -0.07549 -0.05463 -0.04729 -0.02138 -0.01031 0.03668 0.04095 0.05450 0.08669 0.09416 0.10118 0.10367 0.11458 0.12080 0.12682 0.12984 0.13391 0.13624 0.14242 0.15911 0.16056 0.16713 0.16851 0.17380 0.17926 0.18449 0.19396 0.20700 0.21377 0.21919 0.22616 0.23194 0.23340 0.24138 0.25051 0.25566 0.25981 0.26135 0.26874 0.27367 0.27764 0.28891 0.30053 0.30250 0.31053 0.31695 0.32315 0.33293 0.34302 0.34545 0.35643 0.35920 0.36291 0.37027 0.37707 0.38126 0.38402 0.38906 0.39746 0.40371 0.40456 0.40636 0.40968 0.41325 0.41740 0.42797 0.44326 0.44396 0.46536 0.47636 0.48441 0.49739 0.50040 0.51273 0.51549 0.53802 0.55018 0.56497 0.57944 0.59632 0.61341 0.62030 0.63276 0.63977 0.66384 0.68344 0.69400 0.70197 0.70742 0.73403 0.75516 0.76769 0.77655 0.80680 0.81255 0.81656 0.82455 0.83974 0.85222 0.85824 0.89704 0.89800 0.93071 0.93736 0.95332 0.96368 0.97846 0.99063 0.99617 1.02571 1.03067 1.03200 1.04074 1.06434 1.07240 1.09270 1.10850 1.13669 1.16165 1.17962 1.22135 1.23264 1.25643 1.29090 1.32700 1.35176 1.37517 1.42950 1.44687 1.48138 1.63580 1.70132 1.72386 22.26417 22.37097 22.44871 22.46761 22.50112 22.55935 22.56661 22.58404 22.59377 22.65593 22.67448 22.69028 22.74150 22.76203 22.78661 31.49305 41.49491 41.53589 41.55134 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 N 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 -0.258531 -0.263912 -0.249227 -0.460655 0.421342 0.386235 0.507303 -0.674824 -0.566215 -0.423683 -0.372677 -0.488616 0.221642 -0.420249 -0.410806 -0.241775 -0.245527 0.251030 -0.504693 0.227768 0.281005 0.226667 0.238587 0.310486 0.309141 0.292757 0.254156 0.235966 0.241771 0.227695 0.228579 0.240760 0.243014 0.235486 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 O N C C C C C C C C C C C C C C C -0.258531 -0.263912 -0.249227 -0.151514 0.421342 0.386235 0.507303 -0.447056 -0.058543 -0.185097 -0.062191 0.058297 0.221642 -0.184283 -0.169035 -0.014080 -0.016948 0.251030 0.214567 0.00000 9.04275188e-02 -9.31341849e-01 -5.60566316e-01 3.30161273e+02 1.51493137e+01 1.68470793e+02 1.37464943e+00 1.24917056e+00 9.00413931e+01 -4.3174 -0.0008 -0.0006 -0.0004 5.3924 7.7363 14.9629 27.6451 36.7967 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 14.6053 26.9749 36.7735 55.0293 70.6922 82.6694 87.5223 140.0403 157.3426 176.7386 180.2233 186.1739 243.7005 286.4086 311.5997 318.9451 395.0789 404.3202 439.7072 475.6954 504.6617 515.7737 532.9459 560.2969 587.9560 624.7131 638.6874 648.4766 671.0659 697.6216 756.4033 758.8819 762.9540 781.6678 805.1606 839.4792 848.7302 872.3043 877.7505 903.4040 938.6258 953.8867 961.4167 968.9105 988.8201 1003.4404 1017.8530 1023.0765 1084.1461 1114.0229 1125.1447 1138.8337 1149.6304 1154.0229 1161.5935 1172.0349 1179.9767 1209.3527 1243.1349 1248.7076 1277.9523 1293.1934 1315.5127 1345.2626 1365.5116 1403.8936 1419.9658 1423.7124 1437.3022 1443.1149 1452.4681 1452.8089 1464.1080 1464.2475 1498.2765 1533.9620 1586.3903 1608.6104 1624.7703 1641.6714 1643.7922 2983.1247 2997.6087 3005.1916 3037.8110 3075.4484 3102.0190 3107.0553 3118.9360 3124.5976 3132.1198 3142.3055 3150.2140 3162.1211 3195.9109 3519.3605 4.7625 4.7347 4.2139 5.6322 3.1382 1.2120 3.4885 4.0161 4.1556 5.0368 4.2961 3.7697 4.1992 6.3233 4.4788 5.1539 4.3881 3.1701 4.3340 2.4469 5.0896 6.2290 3.2964 2.5764 4.1376 6.4529 6.0539 1.6611 1.7070 4.5005 3.8314 1.3663 4.2920 2.3663 2.1682 1.2603 4.8684 1.5711 5.3024 1.9257 4.8812 5.5914 1.3907 4.6868 1.3317 1.3345 2.1266 2.2434 3.5604 1.2671 1.7422 1.9424 1.4534 1.8877 1.2232 1.1286 1.5958 1.5479 1.6500 1.2398 1.7970 2.2230 1.5143 2.0161 1.8237 3.4564 3.7526 1.1985 4.6912 1.0826 1.0892 1.0639 1.1026 2.0047 2.7960 2.9746 6.6688 5.4785 4.9085 8.3501 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