Gaussian 09 GINC-KIMIK2020 CBGUSER 000248320 EM64L-G09RevD.01 27-Jan-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 202.1445999999999 0 1 AuxInfo=1/0/N:11,8,7,16,14,15,12,13,6,5,9,4,10,3,1,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,13.3,16.1/rA:35OO1NCCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s6;s7;s5;s1s2s4;s8;s9;s9;s12;s13;s14s15;s4;s5;s5;s6;s6;s3;s7;s7;s8;s8;s11;s11;s11;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16816.inp" -scrdir="/scratch/" chk=000248320.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 000248320 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 16 16 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 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 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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 11 12 12 13 13 14 14 15 15 16 10 35 10 4 6 22 5 10 17 9 18 19 7 20 21 8 23 24 11 25 26 12 13 27 28 29 14 30 15 31 16 32 16 33 34 1.3794 0.9926 1.2053 1.4892 1.4955 1.0233 1.5402 1.5338 1.1251 1.505 1.1151 1.109 1.5358 1.1168 1.111 1.5343 1.1064 1.1098 1.5267 1.1083 1.1076 1.4032 1.4025 1.096 1.0965 1.0959 1.3966 1.0932 1.398 1.0875 1.3991 1.0892 1.3982 1.0887 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A59 A60 A61 10 4 4 6 3 3 3 5 5 10 4 4 4 9 9 18 3 3 3 7 7 20 6 6 6 8 8 23 7 7 7 11 11 25 5 5 12 1 1 2 8 8 8 27 27 28 9 9 14 9 9 15 12 12 16 13 13 16 14 14 15 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 35 6 22 22 5 10 17 10 17 17 9 18 19 18 19 19 7 20 21 20 21 21 8 23 24 23 24 24 11 25 26 25 26 26 12 13 13 2 4 4 27 28 29 28 29 29 14 30 30 15 31 31 16 32 32 16 33 33 15 34 34 112.8449 112.5885 111.333 111.1082 112.1619 103.6878 113.2842 109.7687 109.5661 108.1224 111.2802 109.6669 109.9943 110.2344 110.3452 105.1439 108.8022 107.5513 113.0006 110.1278 110.4661 106.8255 110.9784 110.5656 109.5344 110.0079 110.0588 105.5574 111.5232 109.8563 110.0738 109.6297 109.7007 105.9014 119.9745 120.2681 119.7575 119.893 108.8432 131.2567 111.1716 111.6 111.7381 107.3421 107.4169 107.3355 120.0142 119.8298 120.155 119.9642 120.2779 119.7578 120.2043 119.7951 120.0006 120.226 119.8177 119.9563 119.8335 120.0667 120.0998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 35 35 6 6 6 22 22 22 4 4 4 22 22 22 3 3 3 10 10 10 17 17 17 3 3 5 5 17 17 4 4 18 18 19 19 3 3 3 20 20 20 21 21 21 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 5 5 13 13 5 5 12 12 9 9 30 30 9 9 31 31 12 12 32 32 13 13 33 33 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 10 10 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 2 4 5 10 17 5 10 17 7 20 21 7 20 21 9 18 19 9 18 19 9 18 19 1 2 1 2 1 2 12 13 12 13 12 13 8 23 24 8 23 24 8 23 24 11 25 26 11 25 26 11 25 26 27 28 29 27 28 29 27 28 29 14 30 14 30 15 31 15 31 16 32 16 32 16 33 16 33 15 34 15 34 14 34 14 34 3.2082 -177.6621 145.6618 -95.9736 20.9842 20.1253 138.4899 -104.5523 177.5745 58.3031 -59.3469 -56.7671 -176.0385 66.3115 -170.9877 66.7792 -48.3882 74.3102 -47.9229 -163.0903 -44.2787 -166.5118 78.3208 86.9981 -94.0056 -152.9954 26.0009 -33.5188 145.4776 -86.8628 93.177 35.0415 -144.9187 150.74 -29.2202 -176.1203 61.5195 -54.3977 -58.4708 179.169 63.2518 59.2937 -63.0666 -178.9838 -179.7964 58.443 -57.7956 -57.1128 -178.8734 64.888 58.7882 -62.9724 -179.211 -179.5872 -59.7763 60.4137 -57.6955 62.1154 -177.6946 58.197 178.0078 -61.8021 -179.7493 0.6212 0.2111 -179.4184 179.7482 -0.1196 -0.2121 179.9201 -0.0686 179.9385 179.5597 -0.4332 0.0708 -179.8984 179.9392 -0.03 -0.0734 179.9277 179.9195 -0.0793 0.0723 -179.9288 -179.9585 0.0403 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 210 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 35 35 35 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= 9045 NPrTT= 45543 LenC2= 7918 LenP2D= 25611. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.01D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00232 0.00280 0.00302 0.00315 0.00413 0.00449 0.00632 0.00926 0.01541 0.01973 0.02075 0.02093 0.02103 0.02106 0.02109 0.02115 0.02122 0.02125 0.03475 0.03518 0.03914 0.04150 0.04386 0.04801 0.04840 0.05063 0.05150 0.05378 0.05496 0.05552 0.05589 0.06824 0.08318 0.08355 0.09076 0.09317 0.12200 0.12210 0.12660 0.12888 0.13831 0.15053 0.15995 0.15997 0.16000 0.16000 0.16001 0.16003 0.16006 0.16132 0.17756 0.18792 0.21101 0.21890 0.21962 0.21996 0.22014 0.22664 0.22927 0.23405 0.24288 0.25277 0.27130 0.28930 0.28991 0.29339 0.29756 0.29966 0.31098 0.31912 0.32003 0.32548 0.32599 0.32620 0.32775 0.32822 0.32855 0.33022 0.33653 0.34084 0.34135 0.34239 0.34627 0.34916 0.34966 0.35059 0.35125 0.37997 0.41650 0.41860 0.43887 0.45259 0.45831 0.45999 0.46343 0.48512 0.49012 0.89410 RFO step: Lambda=-1.63865133D-08. 1 2 0.00083533 0.00000059 0.00000049 0.00000020 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 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2.65327 1.88265 2.36459 2.78159 2.77797 1.93273 2.93257 2.90664 2.09427 2.87886 2.09116 2.09182 2.91298 2.09293 2.11568 2.92122 2.10028 2.09291 2.91751 2.09527 2.09593 2.68161 2.68259 2.08886 2.09040 2.09096 2.67069 2.07075 2.66986 2.07467 2.67217 2.07116 2.67294 2.07130 2.07096 1.90411 2.07916 2.01191 2.02831 1.96045 1.84649 1.92095 1.93936 1.90691 1.88783 1.98029 1.88425 1.86511 1.92741 1.91792 1.88553 1.94001 1.89075 1.95875 1.90624 1.90506 1.86074 1.96672 1.91054 1.89897 1.90257 1.92010 1.86201 1.96656 1.90471 1.90864 1.91225 1.91209 1.85631 2.11524 2.09826 2.06955 2.12941 1.93131 2.21997 1.94529 1.93713 1.93719 1.88187 1.88140 1.87823 2.10545 2.07934 2.09834 2.11043 2.08439 2.08833 2.09993 2.08945 2.09381 2.09493 2.09323 2.09502 2.08608 2.09919 2.09791 0.03210 -3.03869 2.36323 -1.80122 0.23436 -0.17296 1.94577 -2.30183 3.04509 0.95062 -1.09905 -0.70741 -2.80188 1.43164 -3.02337 1.11770 -0.90680 1.19513 -0.94699 -2.97148 -0.88653 -3.02865 1.23004 1.49296 -1.57325 -2.65793 0.55904 -0.56489 2.65209 -1.58718 1.53654 0.53094 -2.62853 2.60933 -0.55014 3.12924 1.00905 -1.01962 -1.06870 3.09430 1.06563 0.95948 -1.16071 3.09380 -3.13401 1.02087 -1.00313 -1.00930 -3.13760 1.12158 1.02679 -1.10151 -3.12552 -3.14053 -1.04261 1.04530 -1.01650 1.08142 -3.11385 1.01373 3.11164 -1.08363 3.12431 -0.00648 0.00031 -3.13049 -3.12348 0.02711 0.00070 -3.13189 -0.00109 3.13920 3.12958 -0.01332 -0.00093 -3.13670 3.13164 -0.00412 0.00086 3.13893 -3.13942 -0.00135 0.00014 -3.13793 3.13590 -0.00217 -0.00003 0.00000 0.00000 -0.00005 -0.00002 0.00000 0.00001 0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -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 0.00000 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 0.00000 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 0.00000 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 -0.00007 -0.00001 -0.00003 -0.00004 -0.00005 0.00000 0.00000 0.00007 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00004 0.00001 0.00001 -0.00001 -0.00001 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-0.00058 -0.00044 -0.00046 -0.00045 -0.00048 -0.00050 -0.00049 -0.00052 -0.00054 -0.00053 0.00000 0.00001 -0.00001 0.00002 0.00003 0.00002 0.00003 0.00004 0.00003 0.00004 0.00005 0.00001 0.00002 -0.00004 -0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00004 0.00001 0.00002 -0.00011 -0.00002 0.00000 0.00006 0.00009 -0.00002 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00004 0.00001 -0.00003 0.00005 0.00000 -0.00001 -0.00011 0.00008 0.00006 -0.00002 0.00007 0.00006 -0.00008 0.00002 -0.00007 0.00000 0.00003 0.00003 -0.00004 0.00003 -0.00003 -0.00002 -0.00003 0.00001 0.00007 0.00000 -0.00003 -0.00002 0.00003 -0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00004 0.00000 -0.00004 0.00002 0.00003 -0.00005 0.00000 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0.00001 0.00000 0.00001 -0.00001 0.00005 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00004 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00013 -0.00007 0.00000 -0.00007 0.00002 -0.00001 0.00002 0.00004 -0.00003 -0.00004 0.00007 0.00007 -0.00007 0.00002 -0.00007 -0.00002 0.00009 -0.00001 0.00001 0.00003 -0.00009 -0.00003 -0.00007 0.00000 0.00013 -0.00002 0.00001 -0.00007 0.00002 0.00000 -0.00004 0.00002 0.00000 0.00000 0.00004 0.00000 -0.00004 0.00007 -0.00005 -0.00003 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00008 -0.00006 -0.00002 0.00003 -0.00001 0.00022 0.00028 0.00024 -0.00041 -0.00049 -0.00044 -0.00063 -0.00071 -0.00067 0.00020 0.00008 0.00010 0.00017 0.00005 0.00007 0.00021 0.00009 0.00011 -0.00038 -0.00036 -0.00033 -0.00032 -0.00037 -0.00036 0.00022 0.00035 0.00037 0.00050 0.00032 0.00045 -0.00070 -0.00064 -0.00064 -0.00064 -0.00058 -0.00058 -0.00072 -0.00066 -0.00065 -0.00102 -0.00106 -0.00103 -0.00106 -0.00110 -0.00108 -0.00115 -0.00119 -0.00117 -0.00025 -0.00023 -0.00024 -0.00022 -0.00021 -0.00021 -0.00021 -0.00019 -0.00020 0.00002 -0.00015 -0.00011 -0.00028 0.00000 -0.00005 0.00013 0.00007 0.00003 -0.00002 0.00020 0.00016 -0.00007 -0.00007 -0.00001 -0.00001 0.00003 0.00000 0.00008 0.00005 -0.00001 0.00002 -0.00001 0.00002 2.65316 1.88265 2.36458 2.78144 2.77791 1.93274 2.93262 2.90680 2.09426 2.87887 2.09117 2.09182 2.91298 2.09292 2.11573 2.92122 2.10031 2.09290 2.91751 2.09528 2.09592 2.68164 2.68258 2.08886 2.09041 2.09097 2.67068 2.07075 2.66988 2.07467 2.67218 2.07116 2.67293 2.07130 2.07097 1.90424 2.07908 2.01191 2.02824 1.96047 1.84648 1.92097 1.93940 1.90688 1.88779 1.98035 1.88432 1.86503 1.92743 1.91785 1.88551 1.94010 1.89074 1.95876 1.90627 1.90498 1.86071 1.96665 1.91055 1.89911 1.90255 1.92011 1.86195 1.96658 1.90471 1.90859 1.91227 1.91209 1.85631 2.11528 2.09826 2.06951 2.12948 1.93127 2.21994 1.94531 1.93713 1.93720 1.88188 1.88139 1.87822 2.10546 2.07935 2.09832 2.11045 2.08440 2.08830 2.09994 2.08944 2.09380 2.09493 2.09322 2.09502 2.08606 2.09919 2.09792 0.03202 -3.03875 2.36320 -1.80119 0.23435 -0.17274 1.94605 -2.30160 3.04468 0.95013 -1.09949 -0.70805 -2.80260 1.43097 -3.02317 1.11777 -0.90670 1.19530 -0.94694 -2.97142 -0.88632 -3.02856 1.23015 1.49258 -1.57361 -2.65827 0.55873 -0.56526 2.65173 -1.58696 1.53689 0.53131 -2.62803 2.60965 -0.54969 3.12854 1.00841 -1.02025 -1.06934 3.09372 1.06505 0.95876 -1.16137 3.09315 -3.13503 1.01982 -1.00416 -1.01036 -3.13870 1.12050 1.02564 -1.10270 -3.12668 -3.14077 -1.04284 1.04506 -1.01671 1.08121 -3.11407 1.01352 3.11145 -1.08383 3.12433 -0.00664 0.00020 -3.13077 -3.12347 0.02706 0.00083 -3.13182 -0.00106 3.13918 3.12979 -0.01316 -0.00100 -3.13677 3.13163 -0.00413 0.00089 3.13893 -3.13934 -0.00131 0.00013 -3.13791 3.13589 -0.00215 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000007 0.004025 0.000835 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.401272e-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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 11 12 12 13 13 14 14 15 15 16 10 35 10 4 6 22 5 10 17 9 18 19 7 20 21 8 23 24 11 25 26 12 13 27 28 29 14 30 15 31 16 32 16 33 34 1.4041 0.9963 1.2513 1.472 1.47 1.0228 1.5518 1.5381 1.1082 1.5234 1.1066 1.1069 1.5415 1.1075 1.1196 1.5458 1.1114 1.1075 1.5439 1.1088 1.1091 1.419 1.4196 1.1054 1.1062 1.1065 1.4133 1.0958 1.4128 1.0979 1.4141 1.096 1.4145 1.0961 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A59 A60 A61 10 4 4 6 3 3 3 5 5 10 4 4 4 9 9 18 3 3 3 7 7 20 6 6 6 8 8 23 7 7 7 11 11 25 5 5 12 1 1 2 8 8 8 27 27 28 9 9 14 9 9 15 12 12 16 13 13 16 14 14 15 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 35 6 22 22 5 10 17 10 17 17 9 18 19 18 19 19 7 20 21 20 21 21 8 23 24 23 24 24 11 25 26 25 26 26 12 13 13 2 4 4 27 28 29 28 29 29 14 30 30 15 31 31 16 32 32 16 33 33 15 34 34 109.0973 119.1269 115.2741 116.2135 112.3254 105.7961 110.0625 111.1174 109.258 108.1646 113.4621 107.9598 106.8627 110.4324 109.889 108.0328 111.1545 108.3318 112.2282 109.2198 109.1522 106.6128 112.6847 109.466 108.8031 109.0091 110.0137 106.6855 112.6758 109.1317 109.3567 109.564 109.5546 106.359 121.1946 120.2214 118.5763 122.0059 110.6562 127.1948 111.4572 110.9894 110.9927 107.8235 107.7965 107.6145 120.6335 119.1375 120.2261 120.919 119.4267 119.6524 120.3171 119.7165 119.9664 120.0305 119.9331 120.0355 119.5236 120.2748 120.2013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 35 35 6 6 6 22 22 22 4 4 4 22 22 22 3 3 3 10 10 10 17 17 17 3 3 5 5 17 17 4 4 18 18 19 19 3 3 3 20 20 20 21 21 21 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 5 5 13 13 5 5 12 12 9 9 30 30 9 9 31 31 12 12 32 32 13 13 33 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 10 10 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 2 4 5 10 17 5 10 17 7 20 21 7 20 21 9 18 19 9 18 19 9 18 19 1 2 1 2 1 2 12 13 12 13 12 13 8 23 24 8 23 24 8 23 24 11 25 26 11 25 26 11 25 26 27 28 29 27 28 29 27 28 29 14 30 14 30 15 31 15 31 16 32 16 32 16 33 16 33 15 34 15 34 14 34 14 1.8391 -174.1041 135.4031 -103.2023 13.4277 -9.91 111.4846 -131.8853 174.4705 54.4663 -62.9707 -40.5318 -160.536 82.027 -173.2262 64.0393 -51.9555 68.4759 -54.2586 -170.2534 -50.7945 -173.529 70.4762 85.5404 -90.1405 -152.2882 32.0308 -32.3657 151.9533 -90.9385 88.0373 30.4206 -150.6036 149.5036 -31.5206 179.2923 57.8143 -58.4198 -61.2318 177.2902 61.0561 54.974 -66.5041 177.2619 -179.5657 58.4918 -57.4751 -57.8286 -179.7711 64.262 58.8305 -63.1121 -179.0789 -179.9388 -59.7371 59.8914 -58.2409 61.9608 -178.4107 58.0823 178.284 -62.0875 179.0097 -0.3714 0.0175 -179.3636 -178.9621 1.5535 0.0402 -179.4441 -0.0624 179.8627 179.312 -0.7629 -0.0533 -179.7195 179.43 -0.2362 0.0493 179.8473 -179.8756 -0.0776 0.008 -179.7901 179.6739 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.1445999999999 AuxInfo=1/0/N:11,8,7,16,14,15,12,13,6,5,9,4,10,3,1,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,13.3,16.1/rA:35OO1NCCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s6;s7;s5;s1s2s4;s8;s9;s9;s12;s13;s14s15;s4;s5;s5;s6;s6;s3;s7;s7;s8;s8;s11;s11;s11;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.238902 0.000000 3.006123 3.207031 0.000000 2.371079 2.498630 1.489177 0.000000 3.664417 2.946278 2.513979 1.540152 0.000000 3.228391 4.250227 1.495486 2.482939 3.766614 0.000000 4.474416 5.277132 2.464913 3.816410 4.922191 1.535832 0.000000 5.253242 6.471291 3.833219 5.008482 6.239203 2.529846 1.534296 0.000000 4.072781 3.442795 3.834300 2.513891 1.505016 4.888707 6.208747 7.402768 0.000000 1.379440 1.205254 2.377200 1.533777 2.514454 3.231665 4.443140 5.555364 3.121212 0.000000 6.600221 7.622035 4.994617 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2.175826 3.914351 1.096010 3.438222 2.179225 5.665199 4.808297 5.543292 8.005228 8.185750 7.114652 9.506232 9.382226 10.591312 10.680344 12.768110 11.984822 12.062994 2.508240 5.012180 0.000000 6.586590 6.625134 6.717869 5.448086 4.729021 7.341637 8.789184 9.662619 3.454071 6.108032 11.104175 3.920556 2.177831 3.438690 1.096086 2.180395 4.950636 5.551165 4.780715 7.479158 6.897018 7.031702 8.881972 9.340391 9.767295 9.307833 11.775885 11.591643 11.204502 5.016308 2.502927 4.346621 0.000000 6.857637 6.445897 7.668678 6.238106 5.469291 8.561651 10.012930 11.067331 3.946031 6.335975 12.492640 3.446095 3.442991 2.182449 2.182025 1.095907 6.008716 5.957354 5.937281 8.568491 8.408311 7.991566 10.179356 10.324443 11.081999 10.924320 13.258157 12.794361 12.656538 4.352240 4.347013 2.514002 2.514373 0.000000 0.996256 2.396394 3.853769 3.289061 4.476720 4.309531 5.324261 6.246988 4.808059 1.969564 7.449217 4.789968 5.685861 5.645949 6.424856 6.410455 3.457335 4.664336 5.371866 3.629143 5.039213 4.684321 6.092281 5.003960 5.821473 6.762339 8.194266 7.268550 8.045431 4.475367 6.075645 5.997213 7.260276 7.235508 0.000000 1.1317123 0.1945917 0.1790913 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= 191 192 192 192 192 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 9045 NPrTT= 45543 LenC2= 7862 LenP2D= 25373. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.10D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 192 192 192 192 192 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -710.669802543020 -710.723548466203 -0.053745923183 -710.940635130264 -0.217086664061 -710.060023751810 0.880611378454 -710.937106820179 -0.877083068369 -711.036035356449 -0.098928536270 -711.036593271385 -0.000557914936 -711.036810496779 -0.000217225394 -711.036832351520 -0.000021854741 -711.036835497214 -0.000003145694 -711.036768328092 0.000067169122 -711.036768627744 -0.000000299652 -711.036768563652 0.000000064092 -711.036768709189 -0.000000145537 -711.036768723726 -0.000000014536 -711.036768723896 -0.000000000170 -711.036768723993 -0.000000000097 -711.036768723955 0.000000000038 -711.036768724 18 7.080312974622e+02 -3.781738412014e+03 1.300361320147e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 939524096 MDV= 745310938 LenX= 745310938 LenY= 745271293 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.67905562e-01 5.68842590e-01 -6.29108574e-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 35 8 8 7 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 1 1 1 1 -0.014267897 -0.002919886 -0.026672058 0.026456855 -0.028266206 0.059797449 0.000412045 0.001623165 -0.018708847 0.000053781 -0.000875048 0.007358345 -0.003951348 0.002054226 0.012419386 -0.000461534 -0.011304640 0.013218097 0.001346804 -0.004960673 -0.004003487 -0.000818548 0.000583565 -0.001024423 -0.006873440 0.002601592 0.007737790 -0.012734906 0.026142045 -0.046336055 -0.005803918 -0.000170691 -0.002704748 -0.000804521 -0.007590882 0.005072113 -0.000741000 0.002804972 -0.002146111 0.006477909 -0.008237607 0.000903136 0.002917625 0.008080108 -0.007209053 0.009426502 -0.001329308 -0.004146671 -0.002977363 -0.000559615 0.008411698 -0.001971141 -0.001044833 -0.005878609 -0.001718266 -0.000190583 -0.004599349 -0.000818496 0.006147580 0.003762972 0.001631126 0.003482799 -0.001499485 0.000045346 0.004212120 0.004095829 0.000516016 0.003601869 -0.000263452 0.001679532 -0.000260208 -0.002328000 0.000818556 -0.000656325 0.000682486 0.000658509 0.001137424 -0.000275526 -0.005288484 0.000116747 -0.004213552 -0.000453073 -0.004866230 0.004174653 0.000516635 0.006156314 0.003009886 -0.000589110 0.000055357 0.001683603 -0.004191333 0.005040251 -0.000140306 0.002920563 -0.003544666 0.000845326 0.001964387 0.003668959 -0.003047215 0.004986258 -0.000138623 -0.002265901 0.001635930 -0.000593069 0.004290081 0.059797449 0.010267423 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -711.046980246455 -711.047019114455 -0.000038868000 -711.047018912244 0.000000202211 -711.047019299485 -0.000000387242 -711.047019322568 -0.000000023083 -711.047019340510 -0.000000017942 -711.047019340662 -0.000000000152 -711.047019340700 -0.000000000038 -711.047019340712 -0.000000000013 -711.047019341 9 7.074133364297e+02 -3.753035727863e+03 1.286412223489e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 939524096 MDV= 745310938 LenX= 745310938 LenY= 745271293 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= 19701 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 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 -18.805425 -18.760115 -13.986950 -10.027443 -9.948674 -9.920355 -9.913131 -9.906601 -9.903695 -9.902494 -9.902411 -9.901645 -9.897123 -9.893705 -9.892753 -9.882730 -1.009181 -0.929455 -0.832232 -0.774303 -0.726207 -0.704253 -0.669549 -0.668142 -0.628821 -0.609767 -0.562871 -0.542169 -0.535469 -0.523586 -0.512118 -0.457587 -0.455339 -0.441328 -0.422802 -0.413393 -0.409352 -0.400040 -0.397315 -0.376758 -0.369739 -0.367486 -0.362204 -0.355006 -0.348716 -0.337938 -0.330036 -0.322188 -0.311086 -0.310809 -0.299237 -0.292743 -0.290999 -0.287072 -0.281257 -0.269253 -0.231702 -0.221872 -0.217505 -0.170385 -0.046452 -0.034378 -0.033237 0.042415 0.068355 0.082293 0.089525 0.093125 0.097638 0.105667 0.118591 0.126293 0.133130 0.135452 0.140475 0.144231 0.146969 0.152586 0.157369 0.162595 0.171257 0.174338 0.177135 0.185264 0.187207 0.194172 0.199659 0.204459 0.222316 0.225453 0.229398 0.231735 0.240393 0.243857 0.257396 0.271206 0.274953 0.279677 0.291050 0.292339 0.299183 0.309693 0.318923 0.319353 0.329799 0.336232 0.342682 0.356140 0.360154 0.369329 0.371811 0.374725 0.384884 0.389742 0.396539 0.409643 0.409666 0.415078 0.430473 0.436899 0.446261 0.452875 0.469610 0.480421 0.488725 0.490643 0.503849 0.510216 0.514482 0.530371 0.550655 0.571921 0.599692 0.617481 0.624461 0.634534 0.662546 0.678134 0.693604 0.722032 0.727131 0.744442 0.758998 0.776528 0.808451 0.826366 0.842939 0.849996 0.863801 0.880095 0.917098 0.931427 0.933558 0.936555 0.974711 0.982412 0.986611 1.006141 1.012588 1.036578 1.039642 1.042168 1.079333 1.088704 1.098718 1.119671 1.133895 1.145092 1.157838 1.173332 1.182919 1.197417 1.234916 1.248587 1.285590 1.337898 1.355489 1.417031 1.500361 1.514854 1.657354 1.740995 22.324968 22.410756 22.506000 22.538252 22.558777 22.587057 22.608517 22.638457 22.656645 22.666920 22.674922 22.683804 22.783085 31.520657 41.466643 41.551311 29.116072 29.116982 22.048639 15.957318 15.958086 15.959246 15.955736 15.956028 15.955910 15.954793 15.956410 15.955961 15.954613 15.959121 15.957779 15.957753 2.509801 2.855030 1.749587 1.484156 1.417646 1.467053 1.602734 1.584837 1.551876 1.607559 1.480032 1.425152 1.661494 1.311208 1.500757 1.112175 1.295680 1.172746 1.165575 1.128244 2.060223 1.614325 1.350163 1.207092 1.215946 1.098885 1.413237 1.480867 1.478218 1.543680 1.331189 1.510686 1.120224 1.095647 1.406580 1.286938 1.295876 1.495968 1.049710 2.363287 2.375888 1.139669 1.202700 1.765884 2.253852 1.493327 1.407677 1.540659 1.242535 1.107052 1.239877 1.287761 1.189818 1.195436 1.188856 1.400459 1.163517 1.627332 1.171397 1.101974 1.341657 1.406872 1.427655 1.265010 1.336437 1.358636 0.843231 1.331406 1.332581 1.427017 1.340654 1.466882 1.093461 1.302549 1.558864 1.394954 1.442949 1.285647 1.755904 1.345787 1.247471 1.282282 1.537309 1.274335 1.330601 1.471763 1.626466 1.569630 1.647529 1.636714 1.570302 1.712990 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-0.05593 -0.00514 -0.04158 -0.02598 0.00371 -0.00826 0.01001 0.01489 -0.00306 -0.00182 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13238 0.85935 0.95518 0.89077 1.25000 1.03042 1.16079 0.49817 0.24039 0.40047 1.13253 0.85916 0.97542 0.85357 1.03604 1.24621 1.09619 0.36326 0.38763 0.30067 1.15917 0.83124 0.81451 0.73570 0.92009 1.20252 0.96559 0.10610 0.46446 0.16015 1.17436 0.81406 0.73576 0.58058 0.81041 0.84662 0.94126 -0.02158 0.07013 0.15796 1.17424 0.81414 0.71935 0.72087 0.86492 0.90848 0.90981 0.11808 0.23460 0.19311 1.17434 0.81426 0.73234 0.61829 0.82966 0.94012 0.85523 0.04267 0.20466 0.11908 1.17430 0.81422 0.72485 0.61979 0.85566 0.92149 0.87855 0.05869 0.18910 0.14749 1.17430 0.81431 0.72450 0.60549 0.85320 0.91810 0.87966 0.04613 0.18288 0.14273 1.17441 0.81398 0.75544 0.39581 0.88277 0.86064 0.83316 -0.11415 -0.07879 -0.01315 1.17475 0.81384 0.81626 0.23570 0.70935 0.91259 0.77717 0.16221 0.10788 0.07189 1.17426 0.81437 0.72507 0.68478 0.87631 0.91730 0.90614 0.15277 0.22976 0.20838 1.17440 0.81402 0.75337 0.56403 0.89886 0.86429 0.84766 0.04988 0.18914 0.24312 1.17440 0.81405 0.75145 0.55162 0.90695 0.86640 0.83715 0.13415 0.20851 0.16857 1.17442 0.81414 0.75536 0.52353 0.90703 0.86312 0.83282 0.08160 0.16267 0.12053 1.17442 0.81415 0.75528 0.52053 0.89720 0.86267 0.84344 0.01784 0.14320 0.20150 1.17442 0.81418 0.75497 0.53426 0.91594 0.85076 0.83547 0.14787 0.07692 0.13621 0.51332 0.23406 0.50926 0.24943 0.51172 0.27196 0.51444 0.26228 0.51381 0.30438 0.50111 0.22177 0.51298 0.31154 0.51182 0.27329 0.51365 0.29037 0.51388 0.29356 0.51120 0.27194 0.51072 0.27703 0.51081 0.28065 0.51285 0.22091 0.51656 0.25446 0.51616 0.25846 0.51636 0.26075 0.51607 0.25681 0.47404 0.15480 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 35 O O N 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 H H H H -0.417917 -0.250679 -0.359538 -0.109565 -0.657599 -0.330670 -0.384152 -0.341290 0.489881 0.218353 -0.689137 -0.398769 -0.413247 -0.235218 -0.230235 -0.240994 0.252621 0.241309 0.216321 0.223277 0.181813 0.277116 0.175482 0.214890 0.195977 0.192552 0.216868 0.212258 0.208536 0.266239 0.228976 0.225376 0.222881 0.227118 0.371165 0.00000 -5.20096691e-01 5.42233456e-01 -4.61765373e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3220 1.3782 -1.1737 2.2416 -90.2043 -91.9446 -99.4280 -1.8152 -2.7358 2.5086 3.6546 1.9144 -5.5691 -1.8152 -2.7358 2.5086 66.7908 -19.9547 -2.1045 7.1183 -8.7340 -19.0016 12.3241 14.7423 -21.3884 -13.9677 -6776.2269 -753.2755 -458.5027 1.1177 -92.9152 90.7641 126.4656 -40.1552 83.5222 -1313.4892 -1240.5497 -231.9186 -31.0241 -30.3206 27.7231 0 -711.0470193 3.342E-9 1.312E-5 2.7171327,1.4233249,-4.1404577,-1.3495465,-2.0339991,1.8651129 C01 [X(C13H19N1O2)] -0.5200967 0.5422335 -0.4617654 @ 0.000006105 0.000016816 0.000035998 -0.000003201 0.000010281 0.000007811 0.000030906 -0.000004762 -0.000027946 -0.000059336 0.000052179 0.000002759 -0.000001359 -0.000005593 0.000005867 0.000012310 -0.000020086 0.000018791 0.000008807 -0.000010168 -0.000010767 -0.000001531 0.000001493 -0.000004936 -0.000011875 0.000008237 -0.000004051 -0.000000109 -0.000067843 -0.000022033 0.000002370 -0.000002861 -0.000007566 0.000009880 -0.000007646 -0.000003798 0.000001314 -0.000003158 0.000010174 -0.000005795 -0.000002038 0.000004903 0.000006383 -0.000005598 -0.000002103 0.000002109 0.000000415 -0.000000555 0.000000979 -0.000005138 0.000003994 0.000002872 0.000006459 0.000003180 0.000000757 0.000000519 -0.000007718 0.000004936 0.000001632 0.000002550 -0.000001633 0.000010755 -0.000008763 -0.000002498 0.000006630 -0.000001597 0.000000813 0.000008310 0.000003190 -0.000010777 0.000009250 0.000005910 0.000005475 -0.000002014 -0.000003978 0.000000391 0.000000603 -0.000000286 -0.000001292 0.000003775 -0.000004759 -0.000000683 0.000000947 -0.000001259 -0.000000749 0.000006183 -0.000000757 0.000002751 0.000005238 0.000009529 0.000001385 0.000000157 -0.000004191 0.000000208 -0.000001993 0.000005230 0.000000547 -0.000004076 -0.000003224 0.000002390 -0.000004849 0.000001777 -0.000002848 -0.000002057 -0.000001376 202.1445999999999 AuxInfo=1/0/N:11,8,7,16,14,15,12,13,6,5,9,4,10,3,1,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,13.3,16.1/rA:35OO1NCCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s6;s7;s5;s1s2s4;s8;s9;s9;s12;s13;s14s15;s4;s5;s5;s6;s6;s3;s7;s7;s8;s8;s11;s11;s11;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000248320 EM64L-G09RevD.01 27-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H19NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1445999999999 0 1 AuxInfo=1/0/N:11,8,7,16,14,15,12,13,6,5,9,4,10,3,1,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,13.3,16.1/rA:35OO1NCCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s6;s7;s5;s1s2s4;s8;s9;s9;s12;s13;s14s15;s4;s5;s5;s6;s6;s3;s7;s7;s8;s8;s11;s11;s11;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17626.inp" -scrdir="/scratch/" chk=000248320-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 000248320 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 16 16 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 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 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| 0.000201 0.000047 0.092863 0.028823 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.914424e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1048.1631601326 198 460 198 60 60 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 35 35 35 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 0 202.1445999999999 AuxInfo=1/0/N:11,8,7,16,14,15,12,13,6,5,9,4,10,3,1,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,13.3,16.1/rA:35OO1NCCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s6;s7;s5;s1s2s4;s8;s9;s9;s12;s13;s14s15;s4;s5;s5;s6;s6;s3;s7;s7;s8;s8;s11;s11;s11;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323657 0.000000 3.060658 3.204826 0.000000 2.420916 2.501708 1.471954 0.000000 3.729652 2.964121 2.512030 1.551848 0.000000 3.489345 4.384361 1.470039 2.536560 3.747887 0.000000 4.666552 5.335258 2.484499 3.863000 4.917015 1.541480 0.000000 5.609470 6.672408 3.865657 5.100746 6.236365 2.569776 1.545842 0.000000 4.149051 3.450126 3.869240 2.571299 1.523426 4.963767 6.281094 7.504064 0.000000 1.404051 1.251286 2.401061 1.538127 2.548332 3.391153 4.551975 5.780481 3.146146 0.000000 6.909209 7.773183 5.056055 6.412823 7.457937 3.948044 2.571640 1.543878 8.816418 7.020311 0.000000 4.392003 3.257824 4.767420 3.439406 2.563966 5.969009 7.246536 8.533662 1.419046 3.393986 9.814912 0.000000 4.938864 4.731283 4.650331 3.401050 2.552068 5.462064 6.858477 7.900520 1.419564 4.206102 9.285139 2.440486 0.000000 5.331896 4.438017 6.073842 4.675638 3.862687 7.177668 8.529450 9.745953 2.460648 4.562378 11.083710 1.413267 2.818352 0.000000 5.791728 5.611882 5.983037 4.648601 3.856688 6.761876 8.202202 9.196046 2.464206 5.196583 10.616871 2.824489 1.412830 2.443660 0.000000 5.967359 5.494319 6.595746 5.178122 4.373390 7.526753 8.957492 10.048268 2.850126 5.349073 11.452975 2.452432 2.448878 1.414052 1.414456 0.000000 2.481340 3.305283 2.124627 1.108238 2.184238 2.593283 4.106504 5.085349 2.751234 2.157971 6.528156 3.755144 3.134949 4.773141 4.302761 5.004651 0.000000 4.081770 2.680615 2.778589 2.166059 1.106593 4.199573 5.132866 6.580040 2.173113 2.718677 7.655565 2.715229 3.418057 4.105766 4.603162 4.881057 3.080998 0.000000 4.539215 3.993525 2.667105 2.151779 1.106942 3.694925 4.761396 6.006103 2.166456 3.473886 7.187957 3.417261 2.692036 4.591939 4.082294 4.862363 2.546912 1.791160 0.000000 2.866316 4.293201 2.100425 2.759123 4.213146 1.107531 2.174121 2.820179 5.231775 3.211668 4.252349 6.105336 5.717514 7.226869 6.902232 7.582299 2.611892 4.713058 4.375024 0.000000 4.125212 5.116055 2.158625 2.885914 3.881120 1.119571 2.182199 2.774172 4.966226 4.035831 4.218415 6.143015 5.178137 7.258449 6.461783 7.401294 2.608376 4.538498 3.581412 1.785799 0.000000 3.961759 3.595792 1.022757 2.120892 2.557533 2.129621 2.654145 4.139149 4.063824 3.076517 5.121989 4.969877 4.902386 6.334187 6.282192 6.898469 2.909151 2.548879 2.489120 2.986614 2.674472 0.000000 5.401317 5.701942 2.722561 4.150602 4.890556 2.180199 1.111418 2.178095 6.338132 5.028369 2.793680 7.362485 6.910622 8.682852 8.303108 9.103195 4.510773 5.011193 4.549287 3.092458 2.554897 2.472671 0.000000 4.522973 5.026935 2.715358 4.088041 5.193520 2.168707 1.107519 2.188174 6.574173 4.426730 2.815757 7.364535 7.334201 8.683080 8.657588 9.266003 4.513694 5.223813 5.227596 2.500597 3.092966 2.867599 1.780081 0.000000 5.263101 6.640797 4.160783 5.228464 6.540540 2.798470 2.177725 1.108770 7.696387 5.698902 2.181596 8.647513 8.084063 9.798384 9.304234 10.099994 5.099816 6.939157 6.455265 2.593745 3.088558 4.654497 3.092175 2.535835 0.000000 6.016157 7.149476 4.152266 5.259756 6.285833 2.794129 2.180899 1.109117 7.476347 6.160389 2.181733 8.626150 7.681178 9.777134 8.953525 9.928789 5.076840 6.766043 5.903944 3.152694 2.533536 4.412696 2.534155 3.100176 1.775457 0.000000 7.660631 8.716046 5.995631 7.287682 8.378158 4.766684 3.535596 2.203171 9.683526 7.899875 1.105378 10.715763 10.057381 11.943926 11.356143 12.241732 7.284447 8.649596 8.081675 4.947102 4.896914 6.131501 3.810531 3.831024 2.529539 2.528567 0.000000 6.858617 7.616378 5.221248 6.599831 7.693442 4.273423 2.836885 2.197884 9.078326 6.989694 1.106194 9.955044 9.689965 11.254937 11.020868 11.746606 6.837347 7.768632 7.552713 4.466542 4.789414 5.283680 3.155210 2.629874 2.546817 3.107918 1.787194 0.000000 7.454807 8.065020 5.213280 6.623843 7.475688 4.269895 2.838269 2.198147 8.890480 7.371957 1.106486 9.935297 9.353807 11.235370 10.724079 11.598114 6.819540 7.612061 7.083379 4.814271 4.449406 5.069225 2.605556 3.179079 3.108012 2.547884 1.787124 1.785711 0.000000 4.238578 2.600708 4.679786 3.504836 2.763409 5.994144 7.141171 8.511916 2.174560 3.122203 9.703419 1.095791 3.432461 2.181122 3.920238 3.445756 4.077398 2.511293 3.746079 6.119634 6.355910 4.819909 7.261000 7.099755 8.623823 8.738843 10.653910 9.726522 9.827976 0.000000 5.216910 5.272488 4.476927 3.451196 2.749621 5.076323 6.435477 7.358280 2.179881 4.565729 8.738724 3.436290 1.097869 3.916185 2.176277 3.441320 3.023024 3.739950 2.483469 5.429471 4.594137 4.702849 6.431687 7.055406 7.605245 7.010448 9.456113 9.249949 8.764000 4.340126 0.000000 5.853790 4.785676 6.861253 5.488793 4.738271 8.012722 9.326684 10.577667 3.449907 5.127417 11.887763 2.175827 3.914351 1.096010 3.438222 2.179225 5.665199 4.808298 5.543292 8.005228 8.185751 7.114652 9.506232 9.382226 10.591312 10.680344 12.768110 11.984821 12.062994 2.508240 5.012181 0.000000 6.586590 6.625134 6.717869 5.448086 4.729022 7.341638 8.789184 9.662619 3.454071 6.108032 11.104175 3.920556 2.177831 3.438690 1.096086 2.180394 4.950636 5.551165 4.780715 7.479159 6.897018 7.031702 8.881973 9.340391 9.767295 9.307833 11.775886 11.591643 11.204502 5.016308 2.502928 4.346621 0.000000 6.857637 6.445897 7.668677 6.238106 5.469291 8.561651 10.012930 11.067331 3.946030 6.335975 12.492640 3.446095 3.442991 2.182448 2.182025 1.095907 6.008716 5.957354 5.937280 8.568491 8.408311 7.991565 10.179356 10.324442 11.081999 10.924320 13.258157 12.794360 12.656538 4.352240 4.347013 2.514002 2.514373 0.000000 0.996257 2.396395 3.853770 3.289062 4.476720 4.309532 5.324262 6.246988 4.808059 1.969565 7.449218 4.789968 5.685861 5.645949 6.424855 6.410455 3.457336 4.664336 5.371866 3.629144 5.039214 4.684322 6.092281 5.003961 5.821473 6.762339 8.194267 7.268551 8.045432 4.475367 6.075645 5.997212 7.260276 7.235508 0.000000 C13H19NO2 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 0 202.1445999999999 AuxInfo=1/0/N:11,8,7,16,14,15,12,13,6,5,9,4,10,3,1,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,13.3,16.1/rA:35OO1NCCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s6;s7;s5;s1s2s4;s8;s9;s9;s12;s13;s14s15;s4;s5;s5;s6;s6;s3;s7;s7;s8;s8;s11;s11;s11;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1317123 0.1945917 0.1790913 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= 9045 NPrTT= 45543 LenC2= 7862 LenP2D= 25373. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.10D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 191 192 192 192 192 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -710.687626087207 -710.705653774019 -0.018027686812 -710.912270501630 -0.206616727611 -710.058827597903 0.853442903727 -710.961846224861 -0.903018626958 -711.045954527173 -0.084108302312 -711.046631293724 -0.000676766551 -711.046817020826 -0.000185727101 -711.046834319791 -0.000017298965 -711.047024831903 -0.000190512112 -711.047023936052 0.000000895851 -711.047025233345 -0.000001297294 -711.047025233607 -0.000000000262 -711.047025280147 -0.000000046540 -711.047025281539 -0.000000001392 -711.047025281618 -0.000000000078 -711.047025281611 0.000000000007 -711.047025282 17 7.074132997130e+02 -3.753035683990e+03 1.286412198863e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153691. IVT= 138940 IEndB= 138940 NGot= 939524096 MDV= 745310606 LenX= 745310606 LenY= 745270961 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= 19701 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198025054. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 8.28D-15 1.00D-09 XBig12= 2.51D+02 7.50D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 8.28D-15 1.00D-09 XBig12= 7.61D+01 2.11D+00. 105 vectors produced by pass 2 Test12= 8.28D-15 1.00D-09 XBig12= 2.42D-01 6.33D-02. 105 vectors produced by pass 3 Test12= 8.28D-15 1.00D-09 XBig12= 3.54D-05 4.90D-04. 56 vectors produced by pass 4 Test12= 8.28D-15 1.00D-09 XBig12= 8.43D-09 1.29D-05. 5 vectors produced by pass 5 Test12= 8.28D-15 1.00D-09 XBig12= 6.16D-13 6.80D-08. 2 vectors produced by pass 6 Test12= 8.28D-15 1.00D-09 XBig12= 3.52D-16 1.66D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 483 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.297 8.381 141.320 10.307 -10.681 114.659 288.733 27.647 266.260 20.710 -41.212 214.018 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1963.800S 2018-01-27T16:52:16.000+01:00 -18.80542 -18.76011 -13.98694 -10.02744 -9.94867 -9.92036 -9.91314 -9.90660 -9.90370 -9.90250 -9.90241 -9.90165 -9.89713 -9.89371 -9.89276 -9.88273 -1.00918 -0.92945 -0.83223 -0.77430 -0.72621 -0.70426 -0.66955 -0.66814 -0.62882 -0.60976 -0.56287 -0.54217 -0.53547 -0.52359 -0.51212 -0.45759 -0.45534 -0.44133 -0.42280 -0.41340 -0.40935 -0.40004 -0.39732 -0.37676 -0.36974 -0.36749 -0.36220 -0.35501 -0.34871 -0.33794 -0.33004 -0.32219 -0.31109 -0.31081 -0.29924 -0.29274 -0.29100 -0.28707 -0.28126 -0.26925 -0.23170 -0.22188 -0.21751 -0.17038 -0.04645 -0.03438 -0.03324 0.04242 0.06836 0.08229 0.08953 0.09312 0.09764 0.10567 0.11859 0.12629 0.13312 0.13545 0.14047 0.14423 0.14696 0.15258 0.15737 0.16259 0.17126 0.17433 0.17713 0.18526 0.18720 0.19417 0.19966 0.20446 0.22230 0.22546 0.22940 0.23172 0.24039 0.24386 0.25740 0.27121 0.27495 0.27965 0.29105 0.29234 0.29918 0.30969 0.31889 0.31934 0.32979 0.33624 0.34267 0.35614 0.36016 0.36933 0.37182 0.37472 0.38489 0.38975 0.39654 0.40965 0.40966 0.41507 0.43047 0.43690 0.44626 0.45287 0.46959 0.48039 0.48872 0.49065 0.50385 0.51022 0.51449 0.53037 0.55065 0.57192 0.59969 0.61749 0.62445 0.63454 0.66251 0.67815 0.69363 0.72203 0.72713 0.74449 0.75899 0.77654 0.80841 0.82630 0.84294 0.84999 0.86380 0.88010 0.91710 0.93142 0.93356 0.93656 0.97470 0.98240 0.98660 1.00614 1.01259 1.03659 1.03963 1.04217 1.07933 1.08871 1.09872 1.11966 1.13389 1.14509 1.15784 1.17333 1.18292 1.19742 1.23491 1.24858 1.28560 1.33788 1.35550 1.41702 1.50036 1.51486 1.65734 1.74100 22.32497 22.41076 22.50599 22.53825 22.55877 22.58705 22.60852 22.63845 22.65664 22.66691 22.67492 22.68380 22.78308 31.52066 41.46665 41.55132 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 35 O O N 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 H H H H -0.417903 -0.250636 -0.359489 -0.109467 -0.657506 -0.330676 -0.384255 -0.341319 0.489923 0.218209 -0.689158 -0.399077 -0.413136 -0.235167 -0.230268 -0.240986 0.252576 0.241290 0.216304 0.223262 0.181816 0.277101 0.175510 0.214928 0.196000 0.192573 0.216873 0.212272 0.208547 0.266373 0.228957 0.225355 0.222891 0.227120 0.371162 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 O O N C C C C C C C C C C C C C -0.046741 -0.250636 -0.082388 0.143108 -0.199912 0.074402 0.006183 0.047254 0.489923 0.218209 -0.051466 -0.132703 -0.184179 -0.009812 -0.007377 -0.013866 0.00000 -5.38896153e-01 -6.36831749e-01 2.86176987e-01 1.99296806e+02 8.38135907e+00 1.41320394e+02 1.03073659e+01 -1.06807814e+01 1.14659088e+02 -9.4924 -3.7780 -0.0006 -0.0005 -0.0005 3.7792 13.2175 26.5040 37.6116 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 2.5525 26.3954 37.5232 44.4365 58.7360 85.3172 97.4035 110.2862 115.1806 163.9582 204.2708 225.0852 231.4845 237.4293 268.4553 342.0698 349.9636 403.7507 404.5219 442.4809 458.5000 525.1720 579.7533 601.4406 617.5394 618.5452 703.1834 709.4758 737.5274 757.7257 786.9113 802.7885 815.8456 854.8841 896.1256 921.4211 937.7235 970.4893 977.4077 990.2109 994.8338 1005.4086 1026.3668 1028.6924 1043.6872 1066.3471 1078.8360 1093.8188 1125.2299 1147.2941 1165.4782 1171.6867 1182.7142 1190.5199 1214.6086 1218.1415 1248.2885 1255.6297 1277.8691 1285.4420 1294.9395 1321.3632 1332.7253 1347.4504 1361.7834 1377.2270 1383.6629 1392.5911 1441.3615 1442.0019 1468.2677 1468.8554 1474.7772 1478.0971 1484.8058 1486.6411 1498.8591 1592.6694 1614.7320 1659.3000 2856.8235 2956.7648 2971.0707 2974.5430 2988.1487 2993.7281 3004.5116 3011.7312 3040.6739 3054.9293 3071.5355 3074.0364 3110.4304 3124.3522 3136.6769 3148.2284 3162.6824 3499.6188 3524.4504 3.3271 4.0144 3.0407 3.5462 3.4744 4.3487 2.5714 3.8172 2.0738 4.4826 2.9136 3.8927 1.1254 2.2879 5.7442 2.2819 2.3049 3.7055 2.8936 3.4679 2.8864 3.2042 3.4076 3.2403 2.0036 2.9988 2.6545 2.3966 1.0757 1.9049 3.0795 1.1861 3.8040 1.2470 1.8204 1.4306 1.1775 1.9586 1.4310 4.5595 1.4077 4.1330 2.7512 2.4262 3.2329 1.9429 2.0503 1.8827 2.2294 1.7197 2.7342 1.0741 1.4350 1.1376 1.3863 2.3121 1.5657 1.2305 1.1656 1.0808 1.3416 1.4185 1.2698 1.4968 1.7030 1.4470 6.2502 1.2231 1.2936 2.1709 1.1170 1.0749 1.0641 1.0438 2.2521 1.0725 1.0845 6.0201 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