Gaussian 09 GINC-KIMIK2069 CBGUSER 000027956 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 220.13999999999993 0 1 AuxInfo=1/0/N:9,15,16,17,7,11,10,6,8,12,13,14,5,4,1,2,3/E:(2,3)(6,7)(10,11)(15,16)/CRV:6.3,7.3,9.3,10.3,11.3,12.3/rA:37OOONNCCC3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s6;s8;s8;s1s11;s2s10;s3s12s13;s1;s2;s3;s6;s7;s7;s9;s9;s9;s10;s11;s4;s5;s5;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28749.inp" -scrdir="/scratch/" chk=000027956.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000027956 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R36 R37 1 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 13 15 15 15 16 16 16 17 17 17 12 15 13 16 14 17 5 6 26 27 28 7 9 18 8 19 20 10 11 21 22 23 13 24 12 25 14 14 29 30 31 32 33 34 35 36 37 1.3624 1.4262 1.3623 1.4263 1.3635 1.4257 1.4248 1.4659 1.0194 1.0197 1.0192 1.5396 1.5287 1.0993 1.51 1.0996 1.0977 1.3855 1.3856 1.0943 1.0966 1.0958 1.3949 1.0866 1.3948 1.0869 1.395 1.3949 1.0946 1.0934 1.0946 1.0944 1.0947 1.0934 1.0957 1.0941 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A62 A63 12 13 14 5 5 6 4 4 27 4 4 4 7 7 9 6 6 6 8 8 19 7 7 10 6 6 6 21 21 22 8 8 13 8 8 12 1 1 11 2 2 10 3 3 12 1 1 1 29 29 30 2 2 2 32 32 33 3 3 3 35 35 36 1 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 15 16 17 6 26 26 27 28 28 7 9 18 9 18 18 8 19 20 19 20 20 10 11 11 21 22 23 22 23 23 13 24 24 12 25 25 11 14 14 10 14 14 12 13 13 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 117.0248 117.0294 116.9868 107.9474 109.3733 109.9433 109.542 108.8419 105.8597 109.5225 108.3396 109.4312 112.5286 109.5059 107.4527 113.6087 110.047 112.0614 108.8616 106.8527 104.9883 119.3007 119.3493 121.35 111.5515 110.8649 111.6535 106.3785 108.4738 107.693 119.3225 120.953 119.7237 119.3297 120.8083 119.8616 119.4162 120.5865 119.9973 119.4269 120.5679 120.0052 120.0199 119.9848 119.9953 110.4859 108.2503 110.655 108.6645 110.084 108.6373 110.6987 110.4805 108.2581 110.0506 108.6347 108.654 112.2503 107.8963 110.068 108.1118 110.3874 107.9818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 12 12 12 16 16 13 13 13 17 17 14 14 14 6 6 26 26 5 5 5 26 26 26 4 4 4 9 9 9 18 18 18 4 4 4 7 7 7 18 18 18 6 6 19 19 20 20 7 7 11 11 7 7 10 10 8 8 24 24 8 8 25 25 1 1 11 11 2 2 10 10 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 12 12 15 15 15 13 13 16 16 16 14 14 17 17 17 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14 11 14 29 30 31 10 14 32 33 34 12 13 35 36 37 27 28 27 28 7 9 18 7 9 18 8 19 20 8 19 20 8 19 20 21 22 23 21 22 23 21 22 23 10 11 10 11 10 11 13 24 13 24 12 25 12 25 2 14 2 14 1 14 1 14 3 13 3 13 3 12 3 12 89.9565 -89.9978 -61.9657 179.1578 60.2156 89.9415 -89.997 60.8573 -61.3078 179.8268 -59.9211 120.0017 -26.6397 -145.657 96.7395 68.81 -175.8791 -50.7906 64.5202 57.9567 -178.9641 -62.0927 177.1962 -59.7245 57.1468 -178.3174 59.3351 -57.0841 61.1192 -61.2284 -177.6476 -58.3137 179.3388 62.9196 171.3286 52.9697 -67.1139 -67.4301 174.2111 54.1274 53.1901 -65.1688 174.7475 -90.0003 89.9954 33.0001 -147.0042 145.8954 -34.1089 -179.9886 -0.3318 0.0157 179.6726 179.9983 -0.1996 -0.0061 179.796 -179.9569 -0.018 0.382 -179.6792 -179.9559 -0.0013 0.2402 -179.8052 -0.1243 179.9528 179.9216 -0.0012 0.0263 179.9491 -179.9119 0.0109 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 222 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 37 37 37 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= 10153 NPrTT= 51138 LenC2= 9152 LenP2D= 29595. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 3.18D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 66 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00249 0.00279 0.00308 0.00342 0.00587 0.00676 0.00713 0.00868 0.01004 0.01283 0.01357 0.01630 0.01951 0.02166 0.02201 0.02211 0.02260 0.02351 0.02414 0.02954 0.03025 0.03553 0.04041 0.04279 0.04900 0.05410 0.05540 0.05638 0.06126 0.08778 0.09716 0.10164 0.10248 0.10472 0.10773 0.10931 0.12536 0.13111 0.13995 0.14490 0.15220 0.15569 0.15677 0.15938 0.15996 0.16028 0.16074 0.16118 0.16143 0.16205 0.16264 0.16466 0.16618 0.17307 0.17528 0.18617 0.20837 0.21594 0.22018 0.22593 0.23492 0.23696 0.24210 0.24386 0.24967 0.25330 0.27654 0.28736 0.29020 0.30187 0.31500 0.32420 0.33726 0.33881 0.33927 0.34088 0.34158 0.34228 0.34275 0.34298 0.34344 0.34407 0.34439 0.34583 0.34716 0.35061 0.35218 0.35332 0.36364 0.38705 0.40843 0.40927 0.42277 0.43176 0.44053 0.44358 0.44481 0.45364 0.47517 0.48277 0.48617 0.48847 0.50776 0.53722 0.67358 RFO step: Lambda=-8.33302204D-08. 1 2 0.00129262 0.00000090 0.00000082 0.00000021 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 R36 R37 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 A62 A63 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 2.67835 2.79762 2.66258 2.79513 2.68294 2.80382 2.69060 2.81426 1.95411 1.94296 1.92787 2.93851 2.90993 2.11274 2.86974 2.09016 2.09075 2.67440 2.68156 2.08439 2.09312 2.08962 2.67371 2.06931 2.66176 2.06967 2.69115 2.68732 2.09173 2.08056 2.08721 2.09292 2.08334 2.08044 2.08964 2.08082 2.08813 2.00539 2.04007 1.97580 1.98987 1.98783 1.94061 2.05820 1.98200 2.01364 1.90358 1.88759 1.93345 1.96633 1.87610 1.89730 1.97593 1.88612 1.84910 1.93761 1.93059 1.87986 2.11539 2.09916 2.06863 1.92814 1.94487 1.92303 1.88236 1.89359 1.89039 2.11757 2.11022 2.05536 2.10567 2.11188 2.06552 2.06222 2.11122 2.10777 2.04044 2.14650 2.09330 2.11503 2.09609 2.07207 1.92072 1.83951 1.93589 1.91714 1.91919 1.93007 1.92105 1.93638 1.83327 1.92177 1.91608 1.93360 1.92170 1.84310 1.92492 1.92143 1.92302 1.92831 2.08733 -1.12131 -1.10420 3.11288 1.02348 -2.25677 0.96747 1.09452 -1.03698 -3.12715 -1.23028 1.91232 -1.08487 3.12459 1.04101 1.44215 -2.40657 -0.81035 1.62411 1.20402 -2.93516 -0.85754 -2.80307 -0.65907 1.41855 -2.93519 1.19440 -0.81642 1.25186 -0.90174 -2.91255 -0.83793 -2.99153 1.28085 -3.09198 1.09900 -0.99990 -0.98666 -3.07886 1.10542 1.09083 -1.00137 -3.10027 -1.79833 1.33994 0.32665 -2.81826 2.41260 -0.73232 3.10814 -0.02517 -0.03019 3.11969 -3.11942 0.03927 0.01894 -3.10556 -3.06239 -0.00080 0.07117 3.13277 3.09797 0.02328 -0.06028 -3.13497 0.01586 -3.12673 3.08866 -0.05393 -0.04347 3.09911 -3.10001 0.04257 0.00001 -0.00003 -0.00004 -0.00001 0.00003 0.00000 -0.00003 0.00002 -0.00002 -0.00003 -0.00002 0.00003 -0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00006 -0.00006 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00005 -0.00006 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 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 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00007 0.00003 -0.00006 0.00002 0.00001 0.00003 0.00007 0.00006 0.00000 0.00000 0.00000 0.00008 -0.00007 0.00001 -0.00003 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00005 0.00000 0.00001 0.00001 -0.00003 0.00003 0.00000 0.00000 0.00001 -0.00002 0.00004 0.00000 0.00000 0.00001 0.00000 -0.00011 0.00004 -0.00002 -0.00005 -0.00014 0.00005 0.00000 -0.00004 0.00011 0.00001 -0.00003 0.00002 0.00004 -0.00005 0.00000 0.00004 0.00000 -0.00008 0.00003 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00003 -0.00008 0.00002 0.00005 0.00003 0.00002 0.00002 -0.00004 0.00002 -0.00002 0.00000 0.00002 0.00002 -0.00008 0.00006 0.00000 0.00004 -0.00001 -0.00003 0.00006 -0.00003 0.00000 -0.00002 -0.00002 0.00001 -0.00002 0.00004 0.00001 0.00011 -0.00012 -0.00008 -0.00009 0.00017 0.00001 -0.00002 -0.00002 0.00005 0.00001 -0.00003 -0.00056 -0.00054 0.00008 0.00007 0.00004 -0.00083 -0.00122 -0.00020 -0.00019 -0.00037 -0.00001 -0.00004 0.00018 0.00013 0.00019 0.00010 0.00025 0.00021 0.00035 0.00018 0.00021 0.00022 -0.00001 0.00002 0.00002 -0.00011 -0.00018 -0.00013 -0.00011 -0.00017 -0.00013 -0.00010 -0.00017 -0.00013 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00004 -0.00003 -0.00001 0.00078 0.00073 0.00083 0.00077 0.00085 0.00079 0.00002 -0.00015 0.00008 -0.00010 -0.00006 0.00001 -0.00012 -0.00004 -0.00037 0.00001 -0.00020 0.00018 0.00009 0.00007 0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00037 0.00035 -0.00003 -0.00006 0.00001 -0.00008 -0.00007 0.00003 0.00000 -0.00007 -0.00017 0.00000 -0.00006 -0.00012 -0.00010 0.00007 -0.00003 -0.00004 -0.00006 0.00002 0.00000 0.00009 -0.00003 -0.00001 -0.00001 -0.00002 -0.00006 0.00000 0.00005 -0.00002 -0.00008 0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00013 -0.00017 0.00010 0.00009 0.00006 0.00004 0.00011 0.00024 0.00022 -0.00016 0.00012 -0.00011 0.00015 -0.00013 0.00012 0.00003 0.00003 -0.00008 0.00007 -0.00001 -0.00005 -0.00003 0.00002 0.00001 0.00003 -0.00008 0.00011 0.00001 -0.00006 -0.00002 -0.00001 -0.00009 0.00011 -0.00004 -0.00003 0.00008 0.00000 -0.00003 0.00003 0.00022 -0.00023 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00003 0.00000 -0.00004 0.00002 -0.00004 -0.00003 -0.00020 0.00017 0.00005 -0.00005 0.00007 0.00003 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0.00003 -0.00007 0.00009 0.00010 0.00020 0.00033 -0.00015 0.00009 -0.00009 0.00019 -0.00017 0.00012 0.00008 0.00003 -0.00016 0.00010 0.00000 -0.00005 -0.00003 0.00003 0.00000 0.00000 -0.00016 0.00013 0.00006 -0.00003 0.00000 0.00000 -0.00013 0.00013 -0.00006 -0.00004 0.00010 0.00002 -0.00011 0.00009 0.00022 -0.00019 -0.00001 -0.00003 0.00005 -0.00002 0.00003 0.00002 -0.00002 -0.00003 0.00000 0.00000 -0.00002 -0.00008 0.00005 -0.00003 -0.00014 0.00023 0.00003 0.00002 0.00003 0.00000 0.00001 -0.00008 -0.00065 -0.00064 0.00072 0.00073 0.00072 0.00013 -0.00024 -0.00257 -0.00246 -0.00272 -0.00093 -0.00084 0.00093 0.00091 0.00098 -0.00016 0.00080 -0.00026 0.00071 0.00043 0.00063 0.00079 0.00044 0.00064 0.00079 -0.00019 -0.00039 -0.00026 -0.00033 -0.00053 -0.00040 -0.00048 -0.00068 -0.00055 0.00024 0.00027 0.00028 0.00024 0.00027 0.00028 0.00022 0.00025 0.00026 0.00163 0.00156 0.00180 0.00173 0.00179 0.00172 0.00003 -0.00027 0.00010 -0.00021 0.00012 -0.00008 0.00005 -0.00015 -0.00049 -0.00014 -0.00019 0.00016 -0.00016 -0.00017 0.00003 0.00002 0.00020 0.00012 0.00022 0.00013 0.00032 0.00041 -0.00007 0.00002 2.67843 2.79757 2.66245 2.79517 2.68294 2.80378 2.69049 2.81432 1.95405 1.94283 1.92777 2.93866 2.90983 2.11272 2.86965 2.09019 2.09074 2.67451 2.68151 2.08438 2.09312 2.08959 2.67370 2.06931 2.66181 2.06965 2.69104 2.68735 2.09175 2.08055 2.08722 2.09288 2.08337 2.08045 2.08962 2.08084 2.08811 2.00515 2.03994 1.97588 1.98991 1.98776 1.94070 2.05831 1.98220 2.01397 1.90344 1.88769 1.93336 1.96652 1.87593 1.89742 1.97601 1.88615 1.84895 1.93771 1.93059 1.87981 2.11536 2.09919 2.06863 1.92815 1.94472 1.92316 1.88241 1.89356 1.89040 2.11758 2.11009 2.05549 2.10561 2.11184 2.06561 2.06224 2.11111 2.10786 2.04067 2.14631 2.09329 2.11500 2.09614 2.07205 1.92075 1.83953 1.93587 1.91711 1.91919 1.93007 1.92102 1.93629 1.83332 1.92174 1.91594 1.93384 1.92173 1.84312 1.92494 1.92143 1.92303 1.92823 2.08667 -1.12194 -1.10348 3.11361 1.02421 -2.25664 0.96723 1.09195 -1.03944 -3.12987 -1.23121 1.91148 -1.08394 3.12550 1.04199 1.44199 -2.40576 -0.81061 1.62482 1.20446 -2.93452 -0.85676 -2.80263 -0.65842 1.41934 -2.93538 1.19401 -0.81667 1.25153 -0.90226 -2.91295 -0.83841 -2.99221 1.28030 -3.09175 1.09927 -0.99962 -0.98642 -3.07859 1.10571 1.09105 -1.00112 -3.10001 -1.79670 1.34150 0.32845 -2.81654 2.41439 -0.73060 3.10817 -0.02545 -0.03009 3.11948 -3.11931 0.03919 0.01898 -3.10570 -3.06288 -0.00093 0.07098 3.13293 3.09781 0.02311 -0.06025 -3.13494 0.01606 -3.12662 3.08887 -0.05380 -0.04315 3.09952 -3.10008 0.04259 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000015 0.005232 0.001293 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.848854e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 13 15 15 15 16 16 16 17 17 17 12 15 13 16 14 17 5 6 26 27 28 7 9 18 8 19 20 10 11 21 22 23 13 24 12 25 14 14 29 30 31 32 33 34 35 36 37 1.4173 1.4804 1.409 1.4791 1.4197 1.4837 1.4238 1.4892 1.0341 1.0282 1.0202 1.555 1.5399 1.118 1.5186 1.1061 1.1064 1.4152 1.419 1.103 1.1076 1.1058 1.4149 1.095 1.4085 1.0952 1.4241 1.4221 1.1069 1.101 1.1045 1.1075 1.1025 1.1009 1.1058 1.1011 1.105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A62 A63 12 13 14 5 5 6 4 4 27 4 4 4 7 7 9 6 6 6 8 8 19 7 7 10 6 6 6 21 21 22 8 8 13 8 8 12 1 1 11 2 2 10 3 3 12 1 1 1 29 29 30 2 2 2 32 32 33 3 3 3 35 35 36 1 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 15 16 17 6 26 26 27 28 28 7 9 18 9 18 18 8 19 20 19 20 20 10 11 11 21 22 23 22 23 23 13 24 24 12 25 25 11 14 14 10 14 14 12 13 13 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 114.9005 116.8875 113.205 114.0114 113.8944 111.1885 117.9262 113.5601 115.3733 109.0673 108.1512 110.7784 112.6623 107.4927 108.7071 113.2125 108.0666 105.9459 111.0169 110.6149 107.7082 121.2031 120.2728 118.5239 110.4744 111.4331 110.1816 107.8512 108.4947 108.3116 121.3281 120.9069 117.7634 120.6459 121.0018 118.3453 118.1568 120.9637 120.7662 116.9088 122.9852 119.937 121.1821 120.0972 118.7207 110.0492 105.396 110.9183 109.8441 109.9613 110.5847 110.0679 110.9463 105.0388 110.1094 109.783 110.7873 110.1052 105.602 110.2895 110.09 110.1812 110.4841 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 15 12 12 12 16 16 13 13 13 17 17 14 14 14 6 6 26 26 5 5 5 26 26 26 4 4 4 9 9 9 18 18 18 4 4 4 7 7 7 18 18 18 6 6 19 19 20 20 7 7 11 11 7 7 10 10 8 8 24 24 8 8 25 25 1 1 11 11 2 2 10 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 12 12 15 15 15 13 13 16 16 16 14 14 17 17 17 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 11 14 29 30 31 10 14 32 33 34 12 13 35 36 37 27 28 27 28 7 9 18 7 9 18 8 19 20 8 19 20 8 19 20 21 22 23 21 22 23 21 22 23 10 11 10 11 10 11 13 24 13 24 12 25 12 25 2 14 2 14 1 14 1 14 3 13 3 13 3 12 3 119.5951 -64.2463 -63.2658 178.3549 58.6412 -129.3032 55.4321 62.7111 -59.4144 -179.1723 -70.4901 109.5679 -62.1583 179.0259 59.6453 82.6292 -137.886 -46.4298 93.0549 68.9855 -168.1721 -49.1335 -160.6041 -37.7618 81.2769 -168.174 68.4338 -46.7771 71.7264 -51.6658 -166.8768 -48.0098 -171.402 73.387 -177.1575 62.9681 -57.2901 -56.5313 -176.4057 63.3362 62.5 -57.3744 -177.6326 -103.0369 76.7727 18.7159 -161.4745 138.2318 -41.9586 178.0832 -1.4424 -1.7297 178.7448 -178.7297 2.25 1.0849 -177.9354 -175.4622 -0.0456 4.0777 179.4944 177.5004 1.3338 -3.4538 -179.6203 0.9087 -179.1486 176.967 -3.0902 -2.4906 177.566 -177.6175 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 220.13999999999993 AuxInfo=1/0/N:9,15,16,17,7,11,10,6,8,12,13,14,5,4,1,2,3/E:(2,3)(6,7)(10,11)(15,16)/CRV:6.3,7.3,9.3,10.3,11.3,12.3/rA:37OOONNCCC3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s6;s8;s8;s1s11;s2s10;s3s12s13;s1;s2;s3;s6;s7;s7;s9;s9;s9;s10;s11;s4;s5;s5;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.789367 0.000000 2.770398 2.769130 0.000000 6.880280 6.907214 7.832317 0.000000 6.815637 7.616400 8.188235 1.424757 0.000000 5.607214 5.606097 6.417692 1.465933 2.337963 0.000000 4.880851 4.880189 5.644433 2.455189 2.776637 1.539645 0.000000 3.641072 3.640899 4.134466 3.818926 4.164078 2.551985 1.509967 0.000000 6.179135 5.130747 6.396341 2.428231 3.683592 1.528746 2.551706 3.078061 0.000000 4.152251 2.380909 3.660817 4.633353 5.246618 3.363952 2.499468 1.385511 3.280355 0.000000 2.380865 4.151919 3.661020 4.612985 4.658061 3.364627 2.500170 1.385608 4.091317 2.416016 0.000000 1.362424 3.664197 2.389185 5.926956 6.044791 4.592634 3.781822 2.399772 5.041859 2.789876 1.394842 0.000000 3.664488 1.362252 2.388696 5.942891 6.509198 4.592209 3.781353 2.399663 4.409419 1.394915 2.789712 2.416070 0.000000 2.395070 2.394632 1.363467 6.492225 6.846670 5.096746 4.280967 2.771000 5.174240 2.416125 2.416033 1.394990 1.394912 0.000000 1.426177 5.511704 3.396141 7.705278 7.451622 6.546459 5.591114 4.442537 7.266504 4.965085 3.217733 2.378222 4.466912 3.233565 0.000000 5.511733 1.426252 3.393694 7.293200 8.179368 5.972535 5.590497 4.442439 5.183237 3.217778 4.964793 4.466700 2.378200 3.233235 6.440893 0.000000 2.909543 3.813611 1.425669 8.392296 8.759344 6.943017 6.417706 4.946700 6.871391 4.629985 4.285614 2.978220 3.455377 2.378184 3.740910 3.987746 0.000000 5.154313 5.916056 6.289432 2.104632 2.598539 1.099251 2.170045 2.790890 2.133876 3.774428 3.160624 4.333686 4.799844 5.030516 6.178440 6.213325 6.616693 0.000000 5.677432 4.885479 6.089322 2.703937 3.153598 2.177234 1.099611 2.136046 2.813973 2.627403 3.335339 4.490727 3.993130 4.751575 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6.775966 6.058570 7.087040 3.074269 0.000000 5.055451 5.759073 6.289858 2.561857 2.545309 2.141815 1.106380 2.171022 3.479767 3.374038 2.751274 4.121684 4.574558 4.888401 5.948282 6.757644 7.038354 2.537346 1.786590 0.000000 5.667844 4.581347 5.773918 3.420776 4.599307 2.185419 2.804663 2.874055 1.103010 2.988726 3.767264 4.539068 3.914215 4.598426 6.962166 6.039430 5.964471 2.529133 3.020292 3.836703 0.000000 6.818406 6.367803 7.384053 2.746001 4.008233 2.201036 3.542013 4.165598 1.107634 4.631040 4.903845 5.873019 5.645865 6.195077 8.196665 7.823275 7.441027 2.512335 3.779486 4.321563 1.786761 0.000000 7.038087 5.665651 7.244482 2.679937 4.070587 2.183764 2.855255 3.666245 1.105777 3.864053 4.821626 5.851018 5.090243 5.969883 8.252323 7.056946 7.623873 3.097254 2.564904 3.756085 1.792535 1.794219 0.000000 5.324361 2.579887 4.614946 4.870241 5.741362 3.713880 2.787835 2.189517 3.525273 1.095033 3.439486 3.907700 2.155079 3.433211 6.127110 3.768311 5.486493 4.269632 2.469819 3.699131 2.970854 4.574643 3.452059 0.000000 2.613853 5.329777 4.630929 4.295279 4.139564 3.298655 2.774183 2.194104 4.426346 3.439549 1.095222 2.156007 3.923732 3.441677 3.686409 6.203392 5.126355 2.730432 3.811803 2.614177 4.279752 5.067505 5.183922 4.364000 0.000000 7.444376 7.736111 8.602180 1.034069 2.071049 2.097704 3.374060 4.635892 2.515609 5.536320 5.306368 6.600519 6.791634 7.257757 8.704840 9.076083 8.886749 2.611979 3.594984 3.579089 3.581455 2.391445 2.719415 5.503436 5.087382 0.000000 6.743071 8.465737 8.627178 2.110817 1.028169 2.943735 3.723390 4.832807 4.205706 6.124495 4.938071 6.264206 7.246576 7.313406 7.861512 9.640374 8.943250 2.785225 4.374572 3.257475 5.011352 4.260497 4.707465 6.444629 4.248908 2.436596 0.000000 7.480791 8.521837 9.089011 2.056497 1.020182 3.248736 3.563649 4.951980 4.476295 6.119155 5.389230 6.792888 7.396525 7.698839 8.453963 9.624504 9.644450 3.628836 3.828793 2.947116 5.371966 4.781666 4.591944 6.224254 4.867605 2.631927 1.731143 0.000000 2.130843 5.713298 3.736046 7.756210 7.506181 6.712773 5.766807 4.641015 7.626966 5.082562 3.495257 2.750715 4.618716 3.498677 1.106898 5.744049 4.524419 6.244417 6.507179 5.564905 7.172306 8.371528 8.270318 6.096345 3.566549 8.611121 7.629298 8.050209 0.000000 2.066232 6.442643 3.875464 8.597431 8.371069 7.478852 6.832660 5.642773 8.276522 6.072951 4.330337 3.334962 5.420451 4.053601 1.100984 6.513653 4.073626 6.795917 7.692728 6.734573 7.733504 8.853279 9.073418 7.150276 4.315789 9.329527 8.309680 9.046475 1.806870 0.000000 2.139914 4.944259 2.386148 8.517428 8.528007 7.263658 6.412823 5.024980 7.859617 5.054074 3.997634 2.728585 4.134947 2.830344 1.104504 4.801256 3.056506 6.787814 7.088931 6.507860 7.177348 8.572356 8.521113 6.060119 4.422917 9.284224 8.666198 9.179529 1.811046 1.813062 0.000000 5.633463 2.130402 3.540557 8.380031 8.958061 7.154355 5.975515 4.789323 7.146613 3.636284 5.175587 4.610520 2.773877 3.438212 5.590152 1.107524 4.848256 7.399373 5.851950 6.517265 6.379324 8.128393 7.194465 3.758145 6.194485 9.121827 9.579145 9.398783 5.588571 6.624912 4.916159 0.000000 4.952024 2.137545 2.266732 8.881121 9.454623 7.503303 6.549598 5.139389 7.431385 4.086250 5.166098 4.200053 2.761315 2.844927 4.894524 1.102456 3.356832 7.507601 6.677677 7.142050 6.509977 8.278387 7.703711 4.509614 6.181626 9.550957 9.919465 10.048881 5.232610 5.793714 4.035924 1.811522 0.000000 6.445605 2.060309 3.852652 9.114529 9.888167 7.801033 6.882296 5.679355 7.454121 4.355576 6.120390 5.450428 3.339318 4.068048 6.571344 1.100924 4.751335 8.026188 6.737869 7.620058 6.537688 8.314672 7.495231 4.332808 7.202474 9.710989 10.472277 10.420077 6.825254 7.520434 5.792662 1.806657 1.813544 0.000000 3.848638 3.534173 2.133572 8.125372 8.732320 6.642148 6.376406 4.990249 6.415582 4.462649 4.589613 3.534713 3.359568 2.717987 4.539260 4.076579 1.105789 6.224723 6.907762 7.070619 5.394541 6.869242 7.098194 5.191552 5.391623 8.544457 8.878370 9.587803 5.411718 5.055151 4.077538 4.975767 3.550717 4.575827 0.000000 3.938040 4.441166 2.071882 9.466988 9.897176 8.007241 7.541829 6.060544 7.993667 5.585269 5.407124 4.077701 4.307001 3.326733 4.042866 4.405953 1.101123 7.532876 8.110472 8.070732 7.019856 8.510402 8.675245 6.397645 6.120157 9.987448 10.014929 10.713551 5.001417 4.370780 3.309167 5.191222 3.497655 4.944342 1.808791 0.000000 2.502903 4.580092 2.135287 8.088007 8.407872 6.676690 6.368614 4.979110 6.838319 4.893263 4.093400 2.859217 3.919756 2.701287 3.117378 4.990644 1.104990 6.047725 7.111620 6.813997 5.975791 7.283080 7.658281 5.854122 4.629973 8.592194 8.420031 9.268053 4.136527 3.399422 2.876892 5.641410 4.295901 5.742939 1.812966 1.812473 0.000000 0.6994753 0.2425913 0.2008240 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= 205 205 205 205 205 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 10153 NPrTT= 51138 LenC2= 9064 LenP2D= 29108. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 3.78D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 205 205 205 205 205 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -802.983414623742 -803.068665323613 -0.085250699872 -803.258022161789 -0.189356838176 -803.271529154622 -0.013506992832 -803.284626002828 -0.013096848207 -803.285594411620 -0.000968408792 -803.285628166404 -0.000033754784 -803.285633663746 -0.000005497342 -803.285722241347 -0.000088577601 -803.285722348167 -0.000000106820 -803.285722509408 -0.000000161242 -803.285722604391 -0.000000094982 -803.285722614482 -0.000000010092 -803.285722614691 -0.000000000208 -803.285722614699 -0.000000000008 -803.285722614733 -0.000000000035 -803.285722615 16 8.008510945766e+02 -4.433564804094e+03 1.551057921501e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 402653184 MDV= 157066651 LenX= 157066651 LenY= 157022110 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.40633501e-01 -4.56495483e-01 -1.51188325e+00 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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013506696 -0.016962708 -0.034342593 -0.017985170 0.018836883 0.028552212 -0.023215044 0.014478232 0.019251051 -0.000555046 0.009477229 0.010969582 0.015527588 -0.015094091 0.005682295 -0.004395770 0.013204348 0.007825556 -0.008144633 -0.003323186 0.007974442 0.032352648 0.001381111 0.002528499 -0.000943853 0.002718267 -0.003389317 -0.006212014 0.008182209 0.003575064 -0.003950460 -0.008858192 -0.004567539 0.022791292 0.004393197 0.009765825 0.013964646 -0.002852262 -0.002183741 0.001196731 -0.004895979 -0.003363233 -0.007567491 -0.009350569 0.011038490 -0.003197246 0.008148791 -0.008936340 -0.014541635 -0.004860094 -0.016387212 -0.007954007 -0.010761724 -0.008281384 0.005585272 0.005464912 -0.000337046 0.009002818 -0.003103183 -0.003810364 -0.006081510 -0.000406613 -0.000455248 0.005670713 0.001484730 -0.005444950 0.001617035 0.002189504 0.004913862 0.001556930 0.004532896 0.002233472 0.001950424 -0.005411272 -0.000809064 0.005983577 0.011908995 -0.013812443 -0.007750310 -0.018358113 -0.011414826 0.007460734 0.000961026 0.012870110 0.005709400 -0.003285826 0.007163817 -0.001757767 -0.003313184 -0.004723248 -0.004868442 0.003313535 0.007392714 -0.003966000 -0.002498225 -0.008958362 0.008288886 0.003069414 -0.006054769 -0.002850630 0.003057409 0.004017306 0.005660672 -0.001381887 -0.005188026 -0.005709643 0.005551966 0.001110357 0.000834000 -0.007637545 -0.004404949 0.034342593 0.009902647 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -803.322376415796 -803.322391616196 -0.000015200400 -803.322391178183 0.000000438014 -803.322391903889 -0.000000725707 -803.322391906058 -0.000000002169 -803.322391911581 -0.000000005523 -803.322391911783 -0.000000000202 -803.322391911811 -0.000000000028 -803.322391912 8 7.994278832719e+02 -4.378037595295e+03 1.524443953115e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 402653184 MDV= 157066651 LenX= 157066651 LenY= 157022110 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= 22155 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 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 -18.778412 -18.773933 -18.771059 -14.001218 -13.994046 -9.953826 -9.952783 -9.950151 -9.936617 -9.934069 -9.928504 -9.919945 -9.906078 -9.891045 -9.890819 -9.878456 -9.877297 -0.960691 -0.944148 -0.933244 -0.869863 -0.768937 -0.729198 -0.686590 -0.676754 -0.643783 -0.632366 -0.616311 -0.607561 -0.593120 -0.533137 -0.526776 -0.497304 -0.463779 -0.456243 -0.448614 -0.440564 -0.437824 -0.419739 -0.415065 -0.408151 -0.396001 -0.389056 -0.386502 -0.381731 -0.375877 -0.373235 -0.366852 -0.339708 -0.330212 -0.324502 -0.321816 -0.308602 -0.297964 -0.295030 -0.291786 -0.283617 -0.266333 -0.244646 -0.227453 -0.213296 -0.194478 -0.186878 -0.182551 -0.172267 -0.027611 -0.023973 0.028736 0.059247 0.066055 0.068614 0.076363 0.087957 0.111196 0.117826 0.118853 0.126528 0.127056 0.135392 0.138997 0.146716 0.151560 0.152538 0.158403 0.164483 0.164764 0.172968 0.177528 0.179070 0.183547 0.187993 0.190978 0.194742 0.206551 0.207775 0.212880 0.219382 0.224384 0.226687 0.236212 0.242839 0.245045 0.254875 0.273579 0.281994 0.290093 0.294135 0.299202 0.304637 0.310281 0.318743 0.328316 0.331311 0.344587 0.350791 0.357463 0.374812 0.382443 0.390480 0.401566 0.408725 0.422659 0.428565 0.436709 0.445739 0.450112 0.461632 0.469004 0.473566 0.484475 0.496953 0.525667 0.532282 0.548151 0.554920 0.563632 0.578134 0.586228 0.601953 0.618191 0.633689 0.654715 0.655241 0.676078 0.724952 0.739305 0.755026 0.775577 0.795540 0.808669 0.826086 0.844910 0.868250 0.880897 0.892381 0.905568 0.913838 0.918790 0.925178 0.941842 0.948808 0.953797 0.968954 0.986079 1.006052 1.023163 1.029712 1.067472 1.070525 1.079907 1.084375 1.096292 1.112316 1.115683 1.126837 1.133665 1.147064 1.157453 1.167911 1.179673 1.187484 1.199049 1.210779 1.225615 1.277801 1.293216 1.353107 1.396953 1.436965 1.473496 1.717516 1.753129 1.784328 22.312236 22.522656 22.533545 22.538746 22.540592 22.583091 22.595676 22.654966 22.680058 22.705039 22.721102 22.804838 31.420460 31.493160 41.548343 41.566418 41.583788 29.117701 29.117560 29.117385 22.050745 22.051299 15.955744 15.955506 15.954895 15.958531 15.958544 15.958493 15.960185 15.955684 15.953092 15.953463 15.955745 15.956351 2.409118 2.536294 2.649055 1.909886 1.571120 1.625608 1.714441 1.710235 1.657181 1.645028 1.521980 1.649458 1.630972 1.619149 1.608950 1.492851 1.519933 1.488624 1.416382 1.466383 1.521927 1.525151 1.295898 1.270162 1.183901 1.212657 1.234059 1.334597 1.191947 1.209029 1.192661 1.214213 1.221187 1.249953 1.258346 1.491851 1.502781 1.657172 1.711372 1.403615 1.829038 2.125456 1.944136 2.167283 1.712836 1.788043 1.776873 1.714229 1.673201 1.608799 2.005824 1.900501 1.893095 1.437049 1.487671 1.667168 1.289579 1.250424 1.258875 1.163839 1.231682 1.327453 1.368382 1.263460 1.327066 1.352320 1.274379 1.255686 1.102919 1.214708 1.450540 1.277616 1.428613 1.219720 1.354118 1.511367 1.618665 1.878035 2.438895 1.409996 1.612270 1.288701 1.452159 1.533699 1.430155 1.264944 1.465149 1.343734 1.523370 1.482573 1.478803 1.893168 1.770440 1.840808 1.996322 2.032959 1.577697 1.673635 1.680903 2.073855 1.637368 2.316201 1.658095 2.116535 2.335286 2.102641 2.085015 2.166661 2.445882 1.906693 2.064555 1.970193 1.839378 1.986332 1.738966 1.962257 2.127073 1.961793 1.882795 2.496090 2.416459 2.932050 1.999317 2.178617 2.374102 2.136599 2.320315 2.233307 2.346662 2.487254 2.419060 2.437933 2.502914 2.377535 2.758448 2.816266 2.903241 2.791480 2.971650 2.936363 2.996258 2.946021 2.766879 2.991309 2.871403 2.701016 2.928602 2.724320 2.758841 2.832232 2.687470 2.718419 2.914528 2.739537 2.802375 2.685269 2.636329 2.808483 2.777025 2.684623 2.741259 2.757394 2.703722 2.810876 2.799991 2.710766 2.812806 3.057672 2.876914 2.877696 2.964107 3.229907 3.240100 5.378209 5.415680 5.449706 57.406555 57.393146 57.397527 57.400982 57.402511 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2S 35 H 1S 2S 36 H 1S 2S 37 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13234 0.85941 0.94051 0.91713 1.15000 1.09827 1.17628 0.31039 0.31329 0.41080 1.13233 0.85942 0.94208 0.90730 1.10304 1.08981 1.23467 0.27008 0.32344 0.43068 1.13232 0.85943 0.93752 0.92363 1.04252 1.35834 1.02549 0.29822 0.47207 0.26286 1.15942 0.83098 0.83847 0.77390 0.93777 0.96061 1.10661 0.16814 0.24299 0.30163 1.15924 0.83136 0.82835 0.74515 1.21548 0.86339 0.99504 0.54048 0.15885 0.25775 1.17445 0.81409 0.73911 0.53795 0.78677 0.89659 0.87463 -0.00101 0.10581 0.09814 1.17426 0.81410 0.72321 0.69203 0.85456 0.94723 0.87982 0.06988 0.27297 0.14016 1.17441 0.81398 0.75629 0.39602 0.90546 0.90924 0.76222 -0.14758 -0.34382 0.17682 1.17423 0.81431 0.72344 0.70290 0.92907 0.88239 0.90282 0.25840 0.16308 0.19064 1.17434 0.81398 0.74600 0.57947 0.89900 0.93404 0.79900 0.19389 0.19506 0.26177 1.17432 0.81396 0.74372 0.58808 0.90117 0.93577 0.79886 0.17736 0.19325 0.25588 1.17443 0.81387 0.76497 0.34822 0.92165 0.79407 0.82099 -0.08454 -0.02690 0.19740 1.17444 0.81387 0.76563 0.35781 0.91495 0.79026 0.82914 -0.07295 -0.01545 0.19441 1.17435 0.81390 0.75459 0.37943 0.75710 0.93365 0.86662 0.00166 0.08052 0.22272 1.17438 0.81431 0.74667 0.69416 0.81718 0.94733 0.86142 0.12999 0.18710 0.15537 1.17438 0.81431 0.74775 0.69191 0.77124 0.97459 0.88076 0.10688 0.20397 0.15975 1.17439 0.81430 0.74675 0.69538 0.96118 0.96981 0.69176 0.20418 0.19725 0.06963 0.51655 0.27075 0.51265 0.27384 0.50748 0.24849 0.50902 0.24444 0.51087 0.28666 0.50823 0.26993 0.51188 0.22656 0.51138 0.22601 0.50605 0.24114 0.50016 0.23513 0.50052 0.20135 0.51283 0.26701 0.51434 0.25974 0.50926 0.23821 0.51292 0.27432 0.50800 0.23104 0.51442 0.25968 0.51235 0.25731 0.51455 0.26141 0.50976 0.23755 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 36 37 O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.308403 -0.292844 -0.312414 -0.320540 -0.595105 -0.026547 -0.568232 0.596960 -0.741280 -0.596548 -0.582380 0.275862 0.247894 0.015446 -0.527903 -0.525534 -0.524615 0.212702 0.213505 0.244031 0.246532 0.202474 0.221840 0.261565 0.262612 0.252807 0.264707 0.298131 0.220163 0.225916 0.252525 0.212757 0.260957 0.225897 0.230334 0.224039 0.252691 0.00000 1.10701417e-01 -5.92465194e-01 -2.11925860e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2814 -1.5059 -0.5387 1.6239 -78.4145 -100.6449 -98.4211 -5.2793 -4.0191 0.6002 14.0790 -8.1514 -5.9276 -5.2793 -4.0191 0.6002 17.8378 -28.4438 38.1853 -13.4479 -50.0804 -14.0314 -15.8884 -2.5820 32.3490 -2.1562 -4323.2355 -1565.6893 -531.6096 -146.2456 -56.1849 96.2974 -6.4800 -1.0567 -26.5715 -918.1563 -818.9573 -358.8361 -1.6582 -45.7422 24.6841 0 -803.3223919 8.843E-9 2.055E-5 10.467393,-6.0603753,-4.4070177,-3.9250096,-2.9880903,0.4462191 C01 [X(C12H20N2O3)] 0.1107014 -0.5924652 -0.2119259 @ -0.000034107 -0.000020575 -0.000019498 -0.000020976 -0.000039690 -0.000016549 -0.000019341 -0.000012699 -0.000012625 0.000027843 -0.000051134 0.000015382 0.000031695 0.000008438 -0.000017909 -0.000005228 0.000057134 -0.000100917 -0.000045597 -0.000001350 0.000020868 0.000034916 -0.000037312 0.000004857 0.000002260 -0.000024849 0.000024986 -0.000028138 0.000030181 -0.000015794 0.000010995 -0.000024205 0.000025143 -0.000014164 0.000050516 0.000038479 0.000018477 0.000025204 -0.000005714 0.000015705 0.000010423 0.000005591 0.000034035 0.000021456 0.000003708 0.000006893 -0.000005987 -0.000007123 0.000014497 0.000005175 0.000003319 0.000005121 -0.000008107 0.000027668 0.000007275 -0.000001076 0.000011104 0.000005345 0.000000142 -0.000009272 -0.000001694 0.000000073 0.000001652 0.000002683 -0.000012682 0.000000924 -0.000004984 -0.000001913 -0.000017568 0.000012291 -0.000008412 -0.000000545 0.000006898 0.000011482 0.000004185 -0.000013017 -0.000001778 0.000014294 -0.000008711 0.000023941 0.000018123 -0.000023158 -0.000002622 -0.000008462 0.000001147 0.000000739 0.000007558 -0.000001131 0.000001129 0.000011460 -0.000003787 0.000002822 -0.000001356 -0.000000203 0.000013736 -0.000016862 0.000001448 -0.000015363 -0.000012559 0.000009916 0.000008246 0.000020367 -0.000006630 -0.000003012 0.000002077 -0.000003216 -0.000004441 -0.000001269 -0.000015360 0.000006372 0.000002276 220.13999999999993 AuxInfo=1/0/N:9,15,16,17,7,11,10,6,8,12,13,14,5,4,1,2,3/E:(2,3)(6,7)(10,11)(15,16)/CRV:6.3,7.3,9.3,10.3,11.3,12.3/rA:37OOONNCCC3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s6;s8;s8;s1s11;s2s10;s3s12s13;s1;s2;s3;s6;s7;s7;s9;s9;s9;s10;s11;s4;s5;s5;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000027956 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C12H20N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.13999999999993 0 1 AuxInfo=1/0/N:9,15,16,17,7,11,10,6,8,12,13,14,5,4,1,2,3/E:(2,3)(6,7)(10,11)(15,16)/CRV:6.3,7.3,9.3,10.3,11.3,12.3/rA:37OOONNCCC3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s6;s8;s8;s1s11;s2s10;s3s12s13;s1;s2;s3;s6;s7;s7;s9;s9;s9;s10;s11;s4;s5;s5;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21927.inp" -scrdir="/scratch/" chk=000027956-Freq.chk nprocshared=8 mem=21GB #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 000027956 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000123 0.000039 0.034644 0.010770 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.462776e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1250.8433719858 210 488 210 65 65 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 37 37 37 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 0 0 220.13999999999993 AuxInfo=1/0/N:9,15,16,17,7,11,10,6,8,12,13,14,5,4,1,2,3/E:(2,3)(6,7)(10,11)(15,16)/CRV:6.3,7.3,9.3,10.3,11.3,12.3/rA:37OOONNCCC3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s6;s8;s8;s1s11;s2s10;s3s12s13;s1;s2;s3;s6;s7;s7;s9;s9;s9;s10;s11;s4;s5;s5;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.957628 0.000000 2.888452 2.901951 0.000000 6.749514 7.146966 7.956463 0.000000 6.726238 7.924140 8.365162 1.423804 0.000000 5.526712 5.787162 6.529306 1.489244 2.443505 0.000000 4.970243 4.958997 5.797267 2.479692 3.019843 1.554992 0.000000 3.734151 3.720651 4.279609 3.839843 4.316439 2.566245 1.518601 0.000000 6.229270 5.498562 6.670762 2.453130 3.748590 1.539869 2.575730 3.204458 0.000000 4.229495 2.406551 3.753375 4.839335 5.538044 3.534763 2.556537 1.415230 3.623691 0.000000 2.424232 4.234587 3.764157 4.522981 4.671713 3.293519 2.548025 1.419019 4.134500 2.436074 0.000000 1.417324 3.763352 2.477377 5.874640 6.061683 4.559759 3.845935 2.456674 5.148851 2.813076 1.408541 0.000000 3.756332 1.408978 2.462290 6.128645 6.762329 4.743134 3.862047 2.467171 4.748452 1.414868 2.828989 2.448809 0.000000 2.472603 2.487806 1.419749 6.574809 6.994052 5.168623 4.378640 2.860475 5.409605 2.456082 2.462559 1.424093 1.422069 0.000000 1.480436 5.449898 3.074429 7.931126 7.801542 6.766044 5.986722 4.727697 7.528298 5.066081 3.508739 2.442829 4.408863 3.092054 0.000000 5.429175 1.479117 2.979170 8.416493 9.084709 7.090521 6.095877 4.810906 6.924630 3.581827 5.137851 4.433638 2.461297 3.084154 5.531793 0.000000 3.161006 3.809312 1.483716 8.370561 8.817968 6.910451 6.487386 5.027212 6.917445 4.628828 4.389959 3.122692 3.447025 2.424277 3.598646 4.089146 0.000000 4.874875 5.970926 6.220562 2.156186 2.661304 1.118016 2.170966 2.700324 2.173819 3.824270 2.929672 4.124997 4.808556 4.932897 6.200692 7.252346 6.435556 0.000000 5.853539 4.948289 6.291041 2.772131 3.509446 2.169830 1.106068 2.175854 2.734597 2.679235 3.447853 4.619482 4.086557 4.894525 6.775966 6.058570 7.087041 3.074269 0.000000 5.055452 5.759074 6.289858 2.561857 2.545308 2.141815 1.106380 2.171022 3.479766 3.374039 2.751275 4.121684 4.574558 4.888401 5.948282 6.757644 7.038354 2.537346 1.786591 0.000000 5.667845 4.581348 5.773917 3.420777 4.599307 2.185419 2.804663 2.874055 1.103010 2.988725 3.767264 4.539068 3.914214 4.598426 6.962166 6.039430 5.964471 2.529133 3.020292 3.836704 0.000000 6.818406 6.367804 7.384053 2.746001 4.008232 2.201036 3.542013 4.165598 1.107634 4.631040 4.903845 5.873019 5.645866 6.195077 8.196666 7.823275 7.441027 2.512335 3.779486 4.321563 1.786762 0.000000 7.038087 5.665651 7.244482 2.679937 4.070587 2.183764 2.855255 3.666245 1.105777 3.864052 4.821626 5.851018 5.090243 5.969882 8.252323 7.056946 7.623873 3.097253 2.564903 3.756085 1.792535 1.794218 0.000000 5.324361 2.579887 4.614945 4.870241 5.741361 3.713879 2.787834 2.189517 3.525273 1.095032 3.439485 3.907700 2.155078 3.433211 6.127110 3.768311 5.486493 4.269631 2.469819 3.699131 2.970854 4.574643 3.452059 0.000000 2.613853 5.329777 4.630929 4.295279 4.139564 3.298655 2.774183 2.194104 4.426346 3.439549 1.095222 2.156007 3.923732 3.441676 3.686409 6.203393 5.126356 2.730432 3.811803 2.614177 4.279752 5.067505 5.183922 4.363999 0.000000 7.444375 7.736111 8.602179 1.034068 2.071048 2.097704 3.374059 4.635892 2.515608 5.536320 5.306368 6.600518 6.791633 7.257756 8.704840 9.076082 8.886749 2.611978 3.594984 3.579088 3.581454 2.391444 2.719415 5.503435 5.087381 0.000000 6.743070 8.465737 8.627177 2.110817 1.028169 2.943735 3.723389 4.832806 4.205706 6.124494 4.938071 6.264205 7.246576 7.313406 7.861512 9.640374 8.943250 2.785225 4.374571 3.257475 5.011353 4.260496 4.707465 6.444629 4.248907 2.436596 0.000000 7.480791 8.521837 9.089011 2.056498 1.020183 3.248737 3.563649 4.951980 4.476295 6.119155 5.389230 6.792888 7.396525 7.698839 8.453963 9.624504 9.644451 3.628836 3.828793 2.947115 5.371967 4.781667 4.591944 6.224253 4.867605 2.631927 1.731143 0.000000 2.130843 5.713297 3.736045 7.756210 7.506181 6.712772 5.766807 4.641015 7.626966 5.082563 3.495257 2.750714 4.618716 3.498677 1.106898 5.744049 4.524419 6.244417 6.507179 5.564905 7.172306 8.371528 8.270318 6.096344 3.566549 8.611120 7.629297 8.050209 0.000000 2.066232 6.442642 3.875463 8.597431 8.371069 7.478852 6.832659 5.642773 8.276521 6.072951 4.330336 3.334962 5.420451 4.053600 1.100983 6.513653 4.073626 6.795917 7.692729 6.734573 7.733504 8.853279 9.073418 7.150275 4.315789 9.329527 8.309680 9.046475 1.806870 0.000000 2.139915 4.944259 2.386148 8.517429 8.528007 7.263659 6.412824 5.024980 7.859617 5.054075 3.997634 2.728586 4.134947 2.830344 1.104504 4.801256 3.056506 6.787815 7.088932 6.507861 7.177349 8.572357 8.521113 6.060119 4.422918 9.284224 8.666199 9.179530 1.811046 1.813062 0.000000 5.633464 2.130402 3.540558 8.380031 8.958061 7.154355 5.975516 4.789323 7.146613 3.636284 5.175587 4.610520 2.773877 3.438212 5.590152 1.107525 4.848256 7.399373 5.851950 6.517266 6.379323 8.128393 7.194465 3.758146 6.194485 9.121827 9.579145 9.398783 5.588571 6.624912 4.916159 0.000000 4.952024 2.137545 2.266732 8.881121 9.454623 7.503303 6.549598 5.139389 7.431385 4.086250 5.166098 4.200053 2.761315 2.844927 4.894524 1.102457 3.356831 7.507601 6.677677 7.142050 6.509976 8.278387 7.703711 4.509614 6.181626 9.550957 9.919464 10.048881 5.232609 5.793714 4.035924 1.811523 0.000000 6.445606 2.060309 3.852653 9.114530 9.888168 7.801033 6.882297 5.679356 7.454122 4.355576 6.120390 5.450428 3.339318 4.068049 6.571344 1.100924 4.751335 8.026189 6.737869 7.620059 6.537688 8.314672 7.495231 4.332808 7.202474 9.710989 10.472277 10.420077 6.825254 7.520434 5.792663 1.806657 1.813545 0.000000 3.848639 3.534173 2.133572 8.125373 8.732320 6.642149 6.376407 4.990250 6.415583 4.462650 4.589613 3.534714 3.359568 2.717987 4.539261 4.076579 1.105789 6.224724 6.907763 7.070620 5.394542 6.869243 7.098194 5.191552 5.391624 8.544457 8.878371 9.587804 5.411718 5.055151 4.077538 4.975768 3.550717 4.575827 0.000000 3.938041 4.441165 2.071882 9.466988 9.897176 8.007241 7.541829 6.060544 7.993667 5.585269 5.407124 4.077701 4.307001 3.326733 4.042867 4.405953 1.101123 7.532877 8.110472 8.070732 7.019856 8.510402 8.675244 6.397644 6.120157 9.987447 10.014929 10.713552 5.001417 4.370780 3.309167 5.191222 3.497655 4.944342 1.808791 0.000000 2.502904 4.580092 2.135286 8.088007 8.407872 6.676691 6.368614 4.979111 6.838319 4.893264 4.093400 2.859217 3.919757 2.701287 3.117379 4.990644 1.104990 6.047726 7.111621 6.813998 5.975791 7.283081 7.658281 5.854122 4.629973 8.592194 8.420032 9.268053 4.136527 3.399421 2.876892 5.641410 4.295901 5.742939 1.812967 1.812473 0.000000 C12H20N2O3 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 0 0 220.13999999999993 AuxInfo=1/0/N:9,15,16,17,7,11,10,6,8,12,13,14,5,4,1,2,3/E:(2,3)(6,7)(10,11)(15,16)/CRV:6.3,7.3,9.3,10.3,11.3,12.3/rA:37OOONNCCC3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s6;s8;s8;s1s11;s2s10;s3s12s13;s1;s2;s3;s6;s7;s7;s9;s9;s9;s10;s11;s4;s5;s5;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6994753 0.2425913 0.2008240 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= 10153 NPrTT= 51138 LenC2= 9064 LenP2D= 29108. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 3.78D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 205 205 205 205 205 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -803.048131007511 -803.117026580886 -0.068895573375 -803.282266331055 -0.165239750169 -803.303979617027 -0.021713285972 -803.321368220770 -0.017388603743 -803.322279063910 -0.000910843140 -803.322321152470 -0.000042088560 -803.322331464333 -0.000010311863 -803.322467217113 -0.000135752780 -803.322467275886 -0.000000058773 -803.322467713269 -0.000000437383 -803.322467860312 -0.000000147044 -803.322467876681 -0.000000016369 -803.322467877293 -0.000000000612 -803.322467877296 -0.000000000003 -803.322467877340 -0.000000000045 -803.322467877 16 7.994274868670e+02 -4.378036731270e+03 1.524443404540e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250284166. IVT= 154216 IEndB= 154216 NGot= 2818572288 MDV= 2572984983 LenX= 2572984983 LenY= 2572940442 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= 22155 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 2818571704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250140761. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 9.43D-15 1.00D-09 XBig12= 2.96D+02 6.31D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 9.43D-15 1.00D-09 XBig12= 8.98D+01 2.06D+00. 111 vectors produced by pass 2 Test12= 9.43D-15 1.00D-09 XBig12= 2.89D-01 4.71D-02. 111 vectors produced by pass 3 Test12= 9.43D-15 1.00D-09 XBig12= 1.29D-04 6.96D-04. 61 vectors produced by pass 4 Test12= 9.43D-15 1.00D-09 XBig12= 9.21D-09 6.77D-06. 4 vectors produced by pass 5 Test12= 9.43D-15 1.00D-09 XBig12= 3.76D-13 9.22D-08. 2 vectors produced by pass 6 Test12= 9.43D-15 1.00D-09 XBig12= 3.66D-16 2.24D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 511 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.696 3.452 166.201 -9.496 0.274 112.340 320.829 8.020 305.958 -23.791 7.838 178.392 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1850.400S 2017-04-30T00:59:34.000+02:00 -18.77845 -18.77394 -18.77107 -14.00123 -13.99405 -9.95384 -9.95279 -9.95017 -9.93662 -9.93407 -9.92850 -9.91995 -9.90609 -9.89105 -9.89083 -9.87845 -9.87730 -0.96070 -0.94415 -0.93325 -0.86987 -0.76895 -0.72920 -0.68659 -0.67676 -0.64378 -0.63237 -0.61631 -0.60756 -0.59312 -0.53314 -0.52678 -0.49731 -0.46379 -0.45625 -0.44862 -0.44057 -0.43783 -0.41974 -0.41507 -0.40816 -0.39600 -0.38906 -0.38650 -0.38174 -0.37588 -0.37324 -0.36685 -0.33971 -0.33021 -0.32450 -0.32182 -0.30860 -0.29797 -0.29504 -0.29179 -0.28362 -0.26634 -0.24465 -0.22746 -0.21331 -0.19448 -0.18688 -0.18256 -0.17227 -0.02761 -0.02398 0.02871 0.05925 0.06605 0.06861 0.07636 0.08795 0.11118 0.11782 0.11885 0.12652 0.12705 0.13539 0.13899 0.14671 0.15156 0.15253 0.15839 0.16449 0.16477 0.17297 0.17753 0.17907 0.18354 0.18800 0.19099 0.19474 0.20654 0.20778 0.21288 0.21938 0.22438 0.22668 0.23621 0.24284 0.24504 0.25485 0.27357 0.28198 0.29009 0.29412 0.29919 0.30465 0.31027 0.31872 0.32831 0.33132 0.34461 0.35080 0.35746 0.37479 0.38244 0.39046 0.40149 0.40873 0.42264 0.42852 0.43669 0.44573 0.45009 0.46162 0.46895 0.47354 0.48444 0.49694 0.52565 0.53226 0.54814 0.55492 0.56359 0.57813 0.58620 0.60195 0.61817 0.63366 0.65469 0.65524 0.67605 0.72494 0.73930 0.75501 0.77557 0.79553 0.80865 0.82607 0.84490 0.86825 0.88089 0.89238 0.90557 0.91383 0.91879 0.92517 0.94183 0.94881 0.95380 0.96897 0.98608 1.00604 1.02316 1.02971 1.06747 1.07051 1.07991 1.08436 1.09629 1.11232 1.11569 1.12684 1.13365 1.14706 1.15745 1.16793 1.17967 1.18745 1.19903 1.21077 1.22560 1.27780 1.29322 1.35311 1.39693 1.43696 1.47349 1.71752 1.75312 1.78431 22.31222 22.52265 22.53355 22.53874 22.54059 22.58308 22.59566 22.65496 22.68005 22.70504 22.72109 22.80483 31.42046 31.49315 41.54833 41.56639 41.58378 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 36 37 O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.308411 -0.292780 -0.312266 -0.320528 -0.595105 -0.026598 -0.568128 0.597055 -0.741282 -0.596629 -0.582502 0.276070 0.247933 0.014865 -0.527828 -0.525514 -0.524526 0.212715 0.213483 0.244013 0.246533 0.202471 0.221833 0.261609 0.262638 0.252808 0.264705 0.298137 0.220152 0.225892 0.252533 0.212752 0.260966 0.225892 0.230348 0.224013 0.252678 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O N N C C C C C C C C C C C C -0.308411 -0.292780 -0.312266 -0.067719 -0.032263 0.186117 -0.110632 0.597055 -0.070445 -0.335019 -0.319864 0.276070 0.247933 0.014865 0.170748 0.174096 0.182514 0.00000 1.56612310e-01 5.91944871e-01 1.82455020e-01 2.06695959e+02 3.45198592e+00 1.66200710e+02 -9.49586190e+00 2.74001183e-01 1.12339939e+02 -6.0348 -0.0009 -0.0008 -0.0004 6.9560 10.9194 26.1857 40.6362 50.4881 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.8605 40.6133 50.4582 75.0893 83.2836 91.5093 96.1433 125.3633 146.8469 158.6901 167.1643 173.6902 195.1446 205.2025 219.9725 229.6574 252.2706 277.0470 299.6220 322.6699 332.6186 351.5502 370.8172 423.0758 447.1768 454.3027 475.4155 500.3739 523.3705 570.2107 594.6405 640.8741 658.5671 690.8769 742.6566 763.9411 833.9917 866.9067 888.3073 891.0715 898.8749 911.5657 940.3815 943.0674 1009.5695 1025.8972 1064.1457 1076.1129 1111.9092 1112.5532 1112.6651 1115.2445 1146.7699 1151.4625 1156.0978 1158.8935 1165.4366 1184.3005 1204.7813 1217.0002 1219.0280 1270.2398 1305.1696 1321.5246 1339.3601 1358.9042 1382.3956 1397.1211 1418.7833 1435.3633 1438.0337 1454.1993 1456.8881 1457.6523 1459.9857 1465.8404 1468.7954 1476.9448 1477.6138 1479.6197 1485.0361 1487.5296 1568.5931 1607.5329 1648.3625 2875.8781 2970.2387 2971.2825 2973.7116 2975.2262 2991.6121 3054.8758 3063.4560 3069.7449 3074.7515 3076.2308 3095.5501 3117.2244 3118.0274 3121.9028 3148.0345 3152.4581 3341.5682 3404.7053 3589.9714 3.4233 3.8493 3.8034 2.9756 3.3080 2.6431 2.8614 3.1303 1.2715 1.2861 1.5111 1.3858 3.2593 1.5712 3.0529 1.9216 4.5741 3.7657 2.2151 2.5256 3.2307 2.3057 4.7245 1.7146 4.9190 1.5092 4.6228 3.5724 3.9352 3.4921 5.0391 4.2604 3.1999 2.0123 4.4284 3.6801 2.2049 5.4529 1.8206 1.4249 1.5215 4.4117 1.6962 8.0752 4.3024 4.3589 2.7466 1.6443 1.8368 1.5073 1.2413 1.3567 2.5270 1.3580 1.4175 1.4449 1.8883 2.0253 1.4362 1.4681 1.6820 1.3618 5.1630 1.4123 1.3352 6.7967 1.2489 2.0217 1.2611 1.2460 1.5288 1.2181 1.1118 1.0852 1.0681 2.0042 1.1102 1.0763 1.0586 1.0699 1.0554 1.0573 7.4489 7.0950 1.0873 1.0821 1.0331 1.0317 1.0373 1.0299 1.0590 1.1029 1.0980 1.1025 1.1045 1.0996 1.0985 1.1032 1.1031 1.1042 1.0914 1.0922 1.0748 1.0479 1.0957 0.0013 0.0037 0.0057 0.0099 0.0135 0.0130 0.0156 0.0290 0.0162 0.0191 0.0249 0.0246 0.0731 0.0390 0.0870 0.0597 0.1715 0.1703 0.1172 0.1549 0.2106 0.1679 0.3828 0.1808 0.5795 0.1835 0.6156 0.5270 0.6351 0.6690 1.0498 1.0310 0.8177 0.5659 1.4390 1.2654 0.9036 2.4145 0.8464 0.6666 0.7243 2.1599 0.8837 4.2315 2.5837 2.7029 1.8325 1.1219 1.3380 1.0992 0.9054 0.9942 1.9579 1.0609 1.1163 1.1434 1.5111 1.6736 1.2282 1.2811 1.4727 1.2946 5.1818 1.4532 1.4113 7.3948 1.4062 2.3250 1.4957 1.5125 1.8627 1.5177 1.3904 1.3586 1.3414 2.5372 1.4112 1.3833 1.3618 1.3800 1.3714 1.3785 10.7985 10.8024 1.7406 5.2731 5.3699 5.3667 5.4043 5.3713 5.5842 6.0642 6.0714 6.1214 6.1522 6.1309 6.2018 6.3158 6.3184 6.3404 6.3726 6.3954 7.0706 7.1568 8.3203 1.0104 0.5472 3.0704 2.6369 0.7834 2.5746 8.7594 3.8391 0.3023 0.9931 3.1544 1.6063 4.7732 2.5908 3.4693 2.9424 10.3945 6.7210 28.7385 7.4868 10.2140 6.7442 2.4114 71.1173 1.3001 154.4276 5.0625 15.6457 5.9625 15.4392 2.6704 7.7026 50.4050 58.2285 14.6016 9.7129 16.4751 7.8727 4.9673 8.3082 2.8731 55.8322 13.6553 50.7360 69.6093 135.1260 3.8392 32.1326 21.3680 10.8343 5.9697 4.2088 6.8509 1.7853 7.3148 14.1054 11.8876 49.4127 18.3906 10.2708 2.5050 48.7656 96.8024 1.7786 13.5652 15.3356 23.7776 52.8924 3.9908 21.6976 18.5534 36.9154 11.9794 11.8573 1.5948 39.7219 5.9302 12.0170 3.6703 1.7659 21.0470 25.2306 78.7917 61.6588 8.0543 63.0689 62.3301 126.1312 30.3560 52.4485 19.0742 15.8680 40.1207 26.4728 22.5344 33.0030 26.0683 26.1912 25.8863 18.3917 4.8308 2.9436 21.5966 16.4826 4.0176 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.05 -0.03 0.07 -0.05 -0.01 -0.09 0.00 0.00 -0.02 0.00 0.04 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