Gaussian 09 GINC-KIMIK2019 CBGUSER 000167638 EM64L-G09RevD.01 9-Sep-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 226.1692999999999 0 1 AuxInfo=1/0/N:14,17,18,13,16,12,11,9,15,5,6,8,7,10,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2/rA:33ON2N2NC3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHH/rB:;s2;;;;s4s5;s2;s5s8;s3s6;s7;s8s11;s6;s5;s1s6;s10;s13;s16s17;s9;s11;s12;s13;s15;s15;s14;s14;s14;s16;s17;s18;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9439.inp" -scrdir="/scratch/" chk=000167638.chk nprocshared=4 mem=7GB #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 000167638 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 8 8 9 10 11 11 12 13 13 14 14 14 15 15 16 16 17 17 18 15 33 3 8 10 7 31 32 7 9 14 10 13 15 11 9 12 19 16 12 20 21 17 22 25 26 27 23 24 18 28 18 29 30 1.4216 0.9724 1.2528 1.4054 1.4004 1.4121 1.0104 1.0116 1.3948 1.3948 1.4942 1.3948 1.3949 1.4938 1.3948 1.3913 1.3914 1.0875 1.3949 1.3949 1.0871 1.0867 1.3948 1.0868 1.0951 1.095 1.0957 1.0951 1.096 1.3948 1.087 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 3 2 7 7 31 7 7 9 10 10 13 4 4 5 2 2 9 5 5 8 3 3 6 7 7 12 8 8 11 6 6 17 5 5 5 25 25 26 1 1 1 6 6 23 10 10 18 13 13 18 16 16 17 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 33 8 10 31 32 32 9 14 14 13 15 15 5 11 11 9 12 12 8 19 19 6 16 16 12 20 20 11 21 21 17 22 22 25 26 27 26 27 27 6 23 24 23 24 24 18 28 28 18 29 29 17 30 30 107.0607 109.9206 109.902 121.0355 119.6243 119.3401 120.0046 121.1148 118.8805 119.9958 120.9774 119.0269 120.7968 119.2108 119.9924 119.7724 119.7412 120.4865 119.759 120.4942 119.7467 120.7807 119.2199 119.9993 120.0027 120.7638 119.2335 119.7547 120.7164 119.5289 120.0129 120.7905 119.1964 110.5455 110.5421 111.8024 109.4823 107.1732 107.1705 109.3062 109.2257 108.4931 112.1508 110.7214 106.8506 120.0011 120.5906 119.4084 119.9864 120.0244 119.9893 120.0045 120.0021 119.9934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 33 8 3 3 2 2 31 31 32 32 9 9 14 14 7 7 14 14 7 7 7 9 9 9 13 13 15 15 10 10 15 15 10 10 10 13 13 13 4 4 5 5 2 2 12 12 2 2 9 9 3 3 6 6 7 7 20 20 6 6 22 22 10 10 28 28 13 13 29 29 1 1 1 2 2 2 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 3 8 8 10 10 7 7 7 7 7 7 7 7 9 9 9 9 14 14 14 14 14 14 10 10 10 10 13 13 13 13 15 15 15 15 15 15 11 11 11 11 9 9 9 9 12 12 12 12 16 16 16 16 12 12 12 12 17 17 17 17 18 18 18 18 18 18 18 18 6 23 24 10 9 12 6 16 5 11 5 11 4 11 4 11 8 19 8 19 25 26 27 25 26 27 3 16 3 16 17 22 17 22 1 23 24 1 23 24 12 20 12 20 5 19 5 19 11 21 11 21 18 28 18 28 8 21 8 21 18 29 18 29 17 30 17 30 16 30 16 30 -179.9575 56.9988 -59.1278 179.9882 90.0088 -89.9988 89.9767 -89.9976 0.0744 -179.9437 179.9594 -0.0588 179.9881 0.0064 -0.0336 179.9847 -0.0084 179.9467 -179.9872 -0.032 -60.714 60.6718 179.9761 119.2645 -119.3497 -0.0454 -179.9695 0.0047 0.0266 -179.9993 -0.0002 179.8619 -179.9963 -0.1342 -89.9907 31.2964 150.5465 90.0054 -148.7075 -29.4574 -179.983 0.0269 -0.001 -179.9911 179.9974 0.0419 0.0051 -179.9504 -179.992 -0.0325 0.0003 179.9597 179.9642 -0.0744 -0.0104 179.951 -0.0023 -179.9623 179.9879 0.028 0.0014 179.957 -179.8629 0.0927 0.0115 -179.9938 -179.9503 0.0443 -0.007 179.9984 -179.9627 0.0427 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 198 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 33 33 33 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= 9591 NPrTT= 49251 LenC2= 8418 LenP2D= 27365. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 4.08D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 46 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00194 0.00198 0.00515 0.00826 0.01210 0.01355 0.01431 0.01533 0.01649 0.01796 0.01964 0.02037 0.02098 0.02120 0.02148 0.02158 0.02166 0.02170 0.02175 0.02205 0.02236 0.02285 0.02381 0.02530 0.03138 0.06782 0.07026 0.07229 0.07302 0.08068 0.10381 0.13584 0.14555 0.14892 0.15405 0.15767 0.15865 0.15957 0.16001 0.16004 0.16010 0.16029 0.16055 0.16086 0.16355 0.20791 0.21304 0.21744 0.22613 0.23041 0.23736 0.24363 0.24446 0.25001 0.25044 0.25892 0.29463 0.30015 0.31085 0.32430 0.33320 0.33911 0.34200 0.34231 0.34480 0.34816 0.35003 0.35140 0.35161 0.35247 0.35286 0.35340 0.36037 0.36738 0.40644 0.41654 0.42286 0.42786 0.43636 0.44437 0.45267 0.45765 0.45891 0.46329 0.46525 0.46805 0.47099 0.48927 0.49627 0.55793 0.57768 0.63189 0.81895 RFO step: Lambda=-2.60749409D-07. 1 2 3 0.00183022 0.00000123 0.00000000 0.00000092 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 2.78103 1.86809 2.48355 2.68219 2.70631 2.63034 1.91903 1.92040 2.71320 2.65536 2.86725 2.70000 2.66838 2.86969 2.70336 2.68924 2.69626 2.07108 2.69034 2.64136 2.07416 2.06767 2.67077 2.06500 2.09602 2.09604 2.08278 2.09706 2.09692 2.65741 2.06763 2.67899 2.07120 2.07127 1.90213 2.01054 2.00140 2.11583 2.10409 2.06325 2.06410 2.09701 2.12208 2.07938 2.09026 2.11355 2.10061 2.09273 2.08984 2.01779 2.19131 2.07408 2.13406 2.09942 2.04971 2.01298 2.17328 2.09692 2.11112 2.07648 2.09558 2.09318 2.07178 2.11823 2.10377 2.06335 2.11607 1.95307 1.95253 1.93561 1.87648 1.87111 1.87081 1.89095 1.93955 1.93893 1.91041 1.91049 1.87338 2.09435 2.06303 2.12580 2.09823 2.09013 2.09483 2.09372 2.09521 2.09425 3.14102 1.04156 -1.04299 -3.13927 -3.13985 0.00303 -3.13943 0.00381 -0.00278 3.13859 -3.13995 0.00143 3.14121 -0.00017 0.00096 -3.14042 -0.00016 -3.14130 3.14008 -0.00107 -1.05195 1.05508 -3.14039 2.09103 -2.08513 0.00258 -3.13892 0.00110 0.00276 -3.14041 -0.00031 3.14152 3.14119 -0.00016 3.14106 -1.02460 1.02424 -0.00045 2.11708 -2.11727 -3.14098 -0.00021 0.00040 3.14117 -3.14015 0.00101 0.00025 3.14141 3.14026 -0.00117 -0.00001 -3.14144 3.13882 -0.00205 -0.00104 3.14127 -0.00031 3.14111 -3.14107 0.00035 -0.00053 3.14117 3.14082 -0.00067 0.00019 -3.14119 3.14103 -0.00034 0.00060 -3.14121 -3.14110 0.00027 -0.00006 -0.00004 0.00010 0.00000 -0.00005 0.00003 -0.00001 0.00000 -0.00004 0.00004 0.00002 -0.00006 -0.00004 0.00004 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00003 0.00003 0.00000 -0.00004 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00018 0.00017 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00013 0.00011 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00008 -0.00005 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00003 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 -0.00004 0.00000 -0.00004 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00005 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00005 -0.00006 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00002 -0.00005 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00003 -0.00018 0.00015 0.00001 0.00000 -0.00002 0.00003 0.00000 -0.00003 0.00003 0.00002 -0.00004 -0.00026 0.00024 0.00003 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00002 0.00002 -0.00001 0.00003 0.00000 -0.00002 0.00001 -0.00001 -0.00003 -0.00009 0.00012 0.00004 0.00006 -0.00010 -0.00004 0.00001 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00060 -0.00057 -0.00046 -0.00006 0.00014 0.00022 -0.00044 -0.00060 -0.00009 -0.00014 0.00014 0.00009 -0.00008 -0.00004 -0.00002 0.00002 0.00007 0.00002 0.00001 -0.00004 0.00001 0.00000 0.00000 0.00007 0.00006 0.00006 -0.00027 -0.00012 -0.00050 -0.00035 0.00012 0.00026 0.00035 0.00050 -0.00252 -0.00263 -0.00269 -0.00276 -0.00287 -0.00293 0.00001 0.00005 -0.00004 0.00001 0.00004 0.00010 -0.00003 0.00002 -0.00012 -0.00004 -0.00004 0.00005 0.00022 0.00017 0.00005 0.00001 0.00007 -0.00002 0.00003 -0.00006 -0.00005 -0.00001 -0.00020 -0.00016 0.00001 0.00001 0.00006 0.00006 -0.00001 -0.00001 -0.00006 -0.00006 -0.00008 -0.00003 0.00015 0.00001 -0.00014 0.00010 -0.00002 -0.00001 -0.00014 0.00008 0.00008 0.00006 -0.00012 0.00006 0.00003 -0.00007 0.00008 -0.00002 -0.00003 -0.00002 -0.00001 0.00000 0.00010 -0.00001 0.00000 -0.00005 -0.00002 -0.00007 0.00008 0.00008 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0.00003 0.00004 -0.00014 0.00006 -0.00011 -0.00042 -0.00047 -0.00038 -0.00045 -0.00049 -0.00041 -0.00052 -0.00055 -0.00077 -0.00080 0.00007 0.00011 0.00033 0.00037 -0.00092 -0.00096 -0.00132 -0.00117 -0.00122 -0.00157 -0.00007 0.00014 -0.00016 0.00005 -0.00036 -0.00019 -0.00003 0.00014 0.00029 0.00035 -0.00007 -0.00002 0.00054 0.00035 0.00057 0.00038 0.00017 0.00011 -0.00004 -0.00010 0.00038 0.00013 0.00034 0.00009 -0.00012 -0.00009 0.00008 0.00011 -0.00035 -0.00039 -0.00011 -0.00014 2.78082 1.86802 2.48370 2.68217 2.70614 2.63044 1.91901 1.92039 2.71307 2.65544 2.86733 2.70004 2.66820 2.86976 2.70340 2.68919 2.69634 2.07106 2.69029 2.64134 2.07415 2.06767 2.67090 2.06498 2.09602 2.09600 2.08276 2.09704 2.09694 2.65750 2.06760 2.67887 2.07119 2.07127 1.90234 2.01042 2.00138 2.11579 2.10402 2.06337 2.06415 2.09699 2.12204 2.07945 2.08973 2.11401 2.10071 2.09266 2.08981 2.01792 2.19125 2.07402 2.13406 2.09937 2.04976 2.01253 2.17379 2.09686 2.11111 2.07648 2.09560 2.09322 2.07164 2.11832 2.10373 2.06332 2.11613 1.95299 1.95245 1.93556 1.87652 1.87114 1.87095 1.89122 1.93936 1.93916 1.91045 1.91042 1.87310 2.09439 2.06316 2.12563 2.09825 2.09001 2.09492 2.09369 2.09512 2.09437 3.13937 1.03981 -1.04442 -3.13948 -3.14059 0.00193 -3.13973 0.00355 -0.00159 3.13969 -3.14011 0.00117 3.14117 -0.00011 0.00089 -3.14039 -0.00012 -3.14145 3.14014 -0.00118 -1.05237 1.05462 -3.14077 2.09058 -2.08562 0.00218 -3.13944 0.00055 0.00199 -3.14121 -0.00024 -3.14156 3.14152 0.00020 3.14014 -1.02556 1.02292 -0.00162 2.11586 -2.11884 -3.14104 -0.00007 0.00024 3.14122 -3.14051 0.00082 0.00022 3.14155 3.14055 -0.00082 -0.00009 -3.14145 3.13936 -0.00170 -0.00047 -3.14153 -0.00014 3.14122 -3.14111 0.00025 -0.00016 3.14130 3.14115 -0.00058 0.00007 -3.14127 3.14111 -0.00023 0.00024 3.14159 -3.14121 0.00013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000175 0.000030 0.006495 0.001830 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.078644e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 8 8 9 10 11 11 12 13 13 14 14 14 15 15 16 16 17 17 18 15 33 3 8 10 7 31 32 7 9 14 10 13 15 11 9 12 19 16 12 20 21 17 22 25 26 27 23 24 18 28 18 29 30 1.4717 0.9885 1.3142 1.4194 1.4321 1.3919 1.0155 1.0162 1.4358 1.4052 1.5173 1.4288 1.412 1.5186 1.4306 1.4231 1.4268 1.096 1.4237 1.3977 1.0976 1.0942 1.4133 1.0928 1.1092 1.1092 1.1022 1.1097 1.1096 1.4062 1.0941 1.4177 1.096 1.0961 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 15 3 2 7 7 31 7 7 9 10 10 13 4 4 5 2 2 9 5 5 8 3 3 6 7 7 12 8 8 11 6 6 17 5 5 5 25 25 26 1 1 1 6 6 23 10 10 18 13 13 18 16 16 17 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 33 8 10 31 32 32 9 14 14 13 15 15 5 11 11 9 12 12 8 19 19 6 16 16 12 20 20 11 21 21 17 22 22 25 26 27 26 27 27 6 23 24 23 24 24 18 28 28 18 29 29 17 30 30 108.9842 115.1957 114.6717 121.2283 120.5556 118.2156 118.264 120.1498 121.5862 119.1395 119.7628 121.0977 120.3564 119.9048 119.7388 115.6109 125.553 118.8361 122.2727 120.2877 117.4396 115.3355 124.5196 120.1448 120.9583 118.9738 120.068 119.9302 118.7042 121.3656 120.5369 118.2211 121.2419 111.9026 111.8716 110.9022 107.5141 107.2067 107.1897 108.3436 111.1281 111.0927 109.4585 109.4629 107.3365 119.9976 118.2032 121.7992 120.2197 119.7555 120.0248 119.9615 120.0468 119.9917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 33 33 33 8 3 3 2 2 31 31 32 32 9 9 14 14 7 7 14 14 7 7 7 9 9 9 13 13 15 15 10 10 15 15 10 10 10 13 13 13 4 4 5 5 2 2 12 12 2 2 9 9 3 3 6 6 7 7 20 20 6 6 22 22 10 10 28 28 13 13 29 1 1 1 2 2 2 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 16 16 16 16 17 17 17 15 15 15 3 8 8 10 10 7 7 7 7 7 7 7 7 9 9 9 9 14 14 14 14 14 14 10 10 10 10 13 13 13 13 15 15 15 15 15 15 11 11 11 11 9 9 9 9 12 12 12 12 16 16 16 16 12 12 12 12 17 17 17 17 18 18 18 18 18 18 18 6 23 24 10 9 12 6 16 5 11 5 11 4 11 4 11 8 19 8 19 25 26 27 25 26 27 3 16 3 16 17 22 17 22 1 23 24 1 23 24 12 20 12 20 5 19 5 19 11 21 11 21 18 28 18 28 8 21 8 21 18 29 18 29 17 30 17 30 16 30 16 179.967 59.6771 -59.7591 -179.867 -179.9 0.1736 -179.8763 0.2185 -0.1595 179.8282 -179.9056 0.0821 179.9782 -0.0095 0.0548 -179.9329 -0.009 -179.9835 179.9132 -0.0613 -60.2722 60.4518 -179.9313 119.8071 -119.4689 0.1479 -179.8468 0.0629 0.1581 -179.9322 -0.0179 -180.0044 179.9771 -0.0094 179.9694 -58.7052 58.6845 -0.0256 121.2998 -121.3104 -179.9647 -0.012 0.0231 179.9757 -179.9173 0.0579 0.0144 179.9895 179.9235 -0.0668 -0.0008 -179.991 179.8413 -0.1173 -0.0596 -180.0183 -0.0177 179.9723 -179.9698 0.0202 -0.0306 179.9755 179.9555 -0.0384 0.0109 -179.9767 179.968 -0.0196 0.0342 180.0218 -179.9719 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 226.1692999999999 AuxInfo=1/0/N:14,17,18,13,16,12,11,9,15,5,6,8,7,10,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2/rA:33ON2N2NC3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHH/rB:;s2;;;;s4s5;s2;s5s8;s3s6;s7;s8s11;s6;s5;s1s6;s10;s13;s16s17;s9;s11;s12;s13;s15;s15;s14;s14;s14;s16;s17;s18;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.345781 0.000000 3.431686 1.252843 0.000000 7.792550 5.600286 6.141184 0.000000 5.387011 3.693968 4.265680 2.440535 0.000000 2.378332 3.045908 2.430173 8.315881 6.146115 0.000000 6.498927 4.188281 4.763156 1.412107 1.394762 6.936051 0.000000 4.206938 1.405418 2.178225 4.194880 2.409925 4.289048 2.782863 0.000000 4.090353 2.419296 3.035246 3.712963 1.394785 4.784589 2.415875 1.391345 0.000000 3.228131 2.173784 1.400428 7.520328 5.579464 1.394762 6.129775 3.440459 4.270892 0.000000 6.569756 3.693770 4.265425 2.421187 2.415780 6.599831 1.394848 2.409954 2.789516 5.579009 0.000000 5.556274 2.418922 3.034775 3.700355 2.789560 5.354836 2.415998 1.391356 2.415775 4.270190 1.394868 0.000000 3.203216 4.273520 3.701757 9.682976 7.519647 1.394852 8.293198 5.594790 6.145893 2.415826 7.888783 6.592308 0.000000 5.841152 4.906945 5.407982 2.890657 1.494216 6.981692 2.516338 3.769755 2.488230 6.648576 3.793441 4.283589 8.341404 0.000000 1.421595 3.327324 2.881327 7.942740 5.608626 1.493778 6.632132 4.266537 4.306330 2.514249 6.602976 5.539507 2.489777 6.161349 0.000000 4.448569 3.026370 2.411242 8.280287 6.576984 2.415896 6.907102 4.264230 5.335613 1.394883 6.112966 4.751776 2.789527 7.778066 3.792008 0.000000 4.430494 4.764225 4.190144 10.284476 8.286919 2.416042 8.883317 6.135975 6.928315 2.789802 8.275173 6.914161 1.394771 9.266880 3.775841 2.416022 0.000000 4.938939 4.259563 3.689343 9.652354 7.875647 2.789657 8.268933 5.575725 6.583878 2.415922 7.486166 6.112533 2.415803 9.018408 4.283293 1.394768 1.394949 0.000000 3.255621 2.643215 3.142821 4.597468 2.160447 4.356463 3.404712 2.149419 1.087504 4.166602 3.876991 3.397953 5.688237 2.694033 3.597725 5.396292 6.642006 6.518905 0.000000 7.589851 4.563230 5.081972 2.656833 3.406010 7.463736 2.162967 3.390488 3.876497 6.343794 1.087052 2.146710 8.707811 4.676657 7.582624 6.700670 8.971303 8.063304 4.963937 0.000000 5.991696 2.659058 3.158011 4.568876 3.876218 5.425544 3.397571 2.159015 3.403722 4.182877 2.149578 1.086685 6.533724 5.370273 5.890169 4.337023 6.633652 5.662374 4.298416 2.461339 0.000000 3.292729 5.108851 4.589249 10.392837 8.131512 2.163023 9.021304 6.382718 6.764604 3.405960 8.733931 7.477871 1.086777 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7.160169 2.774302 6.657507 4.687902 7.121736 6.004761 0.000000 7.539055 4.689327 4.894002 2.667601 3.467428 6.916705 2.184590 3.442918 3.908291 6.315297 1.097598 2.166965 8.328452 4.742239 6.300218 7.323902 9.107774 8.664315 5.003803 0.000000 5.202321 2.784446 2.521940 4.618203 3.956126 4.399799 3.460795 2.175444 3.439549 3.888290 2.177833 1.094164 5.811714 5.473404 3.863857 5.042854 6.630539 6.307405 4.323874 2.517232 0.000000 2.280993 5.709884 4.572434 10.854893 9.351551 2.155755 9.528995 6.881110 8.106040 3.431570 8.503982 7.139974 1.092751 10.657396 2.734030 3.923943 2.189419 3.452245 8.170447 8.913704 6.410849 0.000000 2.138827 3.974498 2.730665 7.932485 6.922886 2.158772 6.727963 4.574076 5.965410 2.834077 5.518389 4.300605 3.274593 8.380158 1.109719 4.179766 4.480098 4.842939 6.436345 5.737163 3.386871 3.506005 0.000000 2.138326 3.974693 2.732761 7.938915 6.925059 2.158770 6.733515 4.576698 5.965869 2.833972 5.526730 4.308502 3.274645 8.381163 1.109640 4.179090 4.479959 4.842365 6.434190 5.748287 3.399057 3.506156 1.787916 0.000000 10.807672 5.644378 6.778318 2.905081 2.188141 9.168395 2.892628 4.528409 3.290824 7.936110 4.241385 4.900151 10.372657 1.109166 9.350569 8.116349 10.505747 9.459329 3.546233 4.997132 5.976149 11.303857 9.039685 8.862811 0.000000 10.807249 5.640588 6.775156 2.907767 2.187764 9.164897 2.893359 4.525858 3.288571 7.931471 4.241077 4.898446 10.367617 1.109178 9.349998 8.109051 10.498492 9.450975 3.543326 4.997186 5.974172 11.299570 8.861484 9.041941 1.789134 0.000000 10.374775 4.894111 6.161695 3.989666 2.170292 8.479556 3.476155 4.073660 2.651788 7.137940 4.648953 4.888240 9.568652 1.102161 8.904480 7.078066 9.519775 8.358712 2.412882 5.614044 5.958348 10.568955 8.593824 8.592497 1.779965 1.779780 0.000000 5.869972 2.476043 2.760760 7.938986 5.727072 3.450431 6.567120 3.822270 4.322961 2.167093 6.244777 5.003566 3.925011 6.611002 4.715971 1.094141 3.449324 2.190021 3.840997 7.165093 5.112242 5.017472 4.913426 4.912707 7.325421 7.316996 6.172235 0.000000 4.736421 6.078797 5.350978 11.687454 9.772284 3.442836 10.300238 7.465041 8.394853 3.922056 9.553603 8.158240 2.176303 10.848798 4.727236 3.437634 1.096032 2.183118 8.123777 10.195416 7.709889 2.524087 5.387242 5.387288 11.535680 11.527665 10.504259 4.359213 0.000000 6.094384 4.872543 4.693638 10.452652 8.258369 3.940354 9.072537 6.276409 6.854557 3.445571 8.641741 7.324307 3.446311 9.097909 5.458864 2.173108 2.182795 1.096071 6.324344 9.485555 7.213345 4.359499 5.918109 5.917428 9.799350 9.789454 8.575044 2.531672 2.513984 0.000000 10.703789 6.229792 7.100725 1.015508 2.669850 9.482725 2.105790 4.849961 4.060799 8.453776 3.372097 4.559447 10.820309 2.541421 9.310742 8.975051 11.225023 10.377982 4.799400 3.681336 5.519743 11.627113 8.804999 8.810660 2.366442 2.368829 3.634769 8.378453 12.306985 10.909522 0.000000 9.919655 6.240686 6.823869 1.016234 3.377554 9.064881 2.099613 4.826137 4.534674 8.247812 2.647048 4.038219 10.460017 3.918980 8.623243 9.023388 11.073399 10.420825 5.506655 2.433683 4.762523 11.144326 8.063223 8.071828 3.859001 3.860897 5.005830 8.619882 12.169350 11.100689 1.743508 0.000000 0.988549 6.082110 4.774253 9.846988 9.042418 3.287009 8.722029 6.705740 8.122291 4.533396 7.408570 6.292021 3.704870 10.527478 2.022256 5.753713 5.117193 5.991047 8.600731 7.422328 5.262139 3.228136 2.403863 2.403792 11.073805 11.074872 10.772786 6.682645 5.713302 7.061014 10.774865 9.845091 0.000000 0.9759530 0.1690564 0.1443618 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= 203 203 203 203 203 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9591 NPrTT= 49251 LenC2= 8147 LenP2D= 26345. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 4.57D-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= 202 202 202 202 202 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -780.530090238043 -780.564184417863 -0.034094179821 -780.107353183526 0.456831234337 -780.781330762023 -0.673977578497 -780.826372489786 -0.045041727763 -780.843015161371 -0.016642671585 -780.846498217732 -0.003483056360 -780.847255188775 -0.000756971044 -780.847352571336 -0.000097382560 -780.847406889983 -0.000054318647 -780.847428272585 -0.000021382602 -780.847432105291 -0.000003832706 -780.847292772124 0.000139333167 -780.847293257483 -0.000000485360 -780.847293162164 0.000000095319 -780.847293352234 -0.000000190070 -780.847293358355 -0.000000006121 -780.847293358540 -0.000000000185 -780.847293358695 -0.000000000155 -780.847293358705 -0.000000000011 -780.847293359 20 7.783331159037e+02 -4.253411364987e+03 1.477368742190e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 939524096 MDV= 693937571 LenX= 693937571 LenY= 693893030 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. 1.06149760e+00 4.62276267e-01 -6.99806402e-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 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005799475 -0.000160430 0.034378750 0.015400960 -0.000519655 0.037550700 -0.014548941 0.001328273 -0.037333484 -0.009402205 0.002029787 0.001539819 -0.008353144 0.022421915 0.000425857 0.002025822 0.017875744 -0.006121620 0.034889063 -0.008703467 -0.005021646 0.018687946 -0.000297188 0.006599381 -0.000672020 0.002422316 0.001311672 -0.029092208 -0.006765663 -0.004121173 -0.006443782 -0.012560107 0.002157558 0.002699512 -0.012972632 0.002044574 -0.007658737 -0.000472046 -0.000048585 0.001379769 0.003749034 -0.000892144 -0.004328467 -0.001085303 -0.020549434 0.000925970 -0.013316151 -0.000654922 -0.014078653 0.001000011 0.002473998 -0.003576124 -0.007792216 0.000606463 -0.002476021 0.004455602 0.000755381 0.004011457 -0.004985309 -0.000609599 -0.004426898 -0.004062822 0.001023635 -0.000414500 0.006723976 0.000056883 0.006745125 -0.006697146 -0.009703750 -0.009939259 0.002997914 -0.007542669 0.008423379 0.003064418 0.003739564 0.006984523 0.002621527 -0.006468281 -0.002926829 0.002890012 0.000372554 0.005059046 -0.003803547 -0.000594291 -0.006469322 -0.000161596 0.001011337 -0.002629629 -0.005871846 0.000970128 0.002791698 0.002038586 -0.000555454 0.002583351 -0.001685489 -0.000344241 0.009029644 0.016293499 0.003543036 0.037550700 0.010397243 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -780.902501101648 -780.902613266124 -0.000112164476 -780.902613360272 -0.000000094148 -780.902646834497 -0.000033474225 -780.902645029117 0.000001805379 -780.902647224888 -0.000002195770 -780.902647233767 -0.000000008880 -780.902647271831 -0.000000038063 -780.902647276882 -0.000000005051 -780.902647277000 -0.000000000118 -780.902647277092 -0.000000000092 -780.902647277 11 7.770207132610e+02 -4.155819604366e+03 1.429653084697e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 939524096 MDV= 693937571 LenX= 693937571 LenY= 693893030 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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57.396895 57.397464 57.390682 57.395921 57.396743 57.397086 57.382657 57.383319 80.074649 80.089667 80.041255 105.850407 7.770207132610D+02 PT10886.600S Sat Sep 9 14:55:53 2017 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 O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.414705 -0.060239 -0.068221 -0.711844 0.401239 0.377434 0.321952 0.367299 -0.606590 0.149756 -0.403680 -0.432204 -0.373778 -0.847506 -0.562419 -0.379915 -0.250521 -0.218569 0.237901 0.223983 0.234603 0.243179 0.213632 0.201408 0.228597 0.227471 0.237447 0.240337 0.232279 0.234157 0.317377 0.301034 0.339106 0.00000 -9.93903 -9.92165 -9.92036 -9.91707 -9.90920 -9.90581 -9.90496 -9.90431 -9.90408 -9.89628 -9.89527 -9.89171 -9.88788 -0.92176 -0.91984 -0.85759 -0.78165 -0.76326 -0.71578 -0.70126 -0.68423 -0.65827 -0.62758 -0.61442 -0.59431 -0.55769 -0.54611 -0.51454 -0.49816 -0.48706 -0.47831 -0.44928 -0.44720 -0.41886 -0.40605 -0.39528 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0.24349 0.51048 0.21964 0.51611 0.25956 0.51601 0.26087 0.49488 0.17574 0.49473 0.19420 0.49001 0.15913 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 O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.481887 -0.112297 -0.130262 -0.683632 0.359971 0.286574 0.320261 0.153227 -0.535361 -0.001538 -0.374831 -0.294245 -0.360787 -0.837825 -0.419180 -0.301653 -0.231541 -0.217985 0.250935 0.214787 0.265083 0.288695 0.219013 0.219071 0.225245 0.225339 0.246179 0.269882 0.224333 0.223124 0.329381 0.311064 0.350860 0.00000 2.52779310e+00 1.15534553e-01 -6.09585322e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.4250 0.2937 -1.5494 6.6157 -73.4319 -111.1347 -87.2148 1.9478 -4.5249 -5.9795 17.1619 -20.5409 3.3790 1.9478 -4.5249 -5.9795 252.6072 -69.8981 -26.4243 0.6957 -19.2876 11.5561 -0.7198 -8.9819 1.0058 -1.2731 -6267.2956 -234.6477 -1111.8384 191.3946 -519.7092 80.7676 155.8886 -120.7790 59.4781 -1465.1236 -1345.9021 -268.4409 -20.5291 -46.5302 17.8180 0 -780.9026473 9.939E-9 3.621E-5 12.7594612,-15.2716685,2.5122073,1.4481629,-3.3641247,-4.4456268 C01 [X(C14H15N3O1)] 2.5277931 0.1155346 -0.6095853 @ 0.000086214 0.000016732 -0.000033550 0.000060033 -0.000049717 0.000076532 -0.000139449 0.000023404 -0.000142033 0.000044478 0.000035838 -0.000012868 0.000022101 0.000017571 -0.000060050 -0.000117216 0.000014602 0.000024426 -0.000007836 -0.000033732 0.000063139 -0.000021916 0.000015739 0.000022296 -0.000033439 0.000012583 0.000007232 0.000080974 -0.000003367 0.000026111 -0.000014409 0.000017431 -0.000010850 0.000027696 -0.000013628 -0.000031645 0.000026137 -0.000019391 -0.000011587 0.000026506 0.000003404 0.000030942 -0.000016419 0.000010526 0.000018076 0.000009193 0.000018476 -0.000035166 0.000048391 -0.000030067 0.000085602 -0.000080303 -0.000002301 0.000003369 0.000005314 -0.000002591 -0.000008355 -0.000000276 -0.000007192 0.000000300 -0.000012318 0.000002686 0.000009267 0.000025500 0.000015808 0.000004241 -0.000011118 -0.000015141 -0.000025725 0.000037096 -0.000005559 -0.000004115 -0.000001448 -0.000004050 -0.000003145 -0.000003186 -0.000003467 -0.000015268 -0.000006537 -0.000000925 -0.000007085 -0.000008798 0.000009302 0.000008138 -0.000003680 -0.000000206 -0.000008900 0.000012529 -0.000002132 0.000004802 -0.000012261 -0.000015894 -0.000004906 -0.000009799 -0.000003525 -0.000005064 -0.000011756 -0.000001216 0.000035837 226.1692999999999 AuxInfo=1/0/N:14,17,18,13,16,12,11,9,15,5,6,8,7,10,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2/rA:33ON2N2NC3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHH/rB:;s2;;;;s4s5;s2;s5s8;s3s6;s7;s8s11;s6;s5;s1s6;s10;s13;s16s17;s9;s11;s12;s13;s15;s15;s14;s14;s14;s16;s17;s18;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000167638 EM64L-G09RevD.01 9-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C14H15N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.1692999999999 0 1 AuxInfo=1/0/N:14,17,18,13,16,12,11,9,15,5,6,8,7,10,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2/rA:33ON2N2NC3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHH/rB:;s2;;;;s4s5;s2;s5s8;s3s6;s7;s8s11;s6;s5;s1s6;s10;s13;s16s17;s9;s11;s12;s13;s15;s15;s14;s14;s14;s16;s17;s18;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11329.inp" -scrdir="/scratch/" chk=000167638-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 000167638 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000163 0.000048 0.025950 0.008923 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.403238e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1168.2431861617 210 492 210 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 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 0 226.1692999999999 AuxInfo=1/0/N:14,17,18,13,16,12,11,9,15,5,6,8,7,10,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2/rA:33ON2N2NC3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHH/rB:;s2;;;;s4s5;s2;s5s8;s3s6;s7;s8s11;s6;s5;s1s6;s10;s13;s16s17;s9;s11;s12;s13;s15;s15;s14;s14;s14;s16;s17;s18;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.557845 0.000000 4.246403 1.314239 0.000000 9.819796 5.652440 6.394662 0.000000 8.777896 3.722600 4.781534 2.453326 0.000000 2.424561 3.591284 2.417345 8.729872 7.198187 0.000000 8.613818 4.260666 5.027781 1.391918 1.435764 7.389996 0.000000 6.357910 1.419356 2.308682 4.237370 2.476908 4.725924 2.845557 0.000000 7.745534 2.405399 3.583551 3.716595 1.405157 5.969999 2.438559 1.423085 0.000000 3.767775 2.312891 1.432116 7.788229 6.022607 1.428779 6.408775 3.607969 4.717785 0.000000 7.380013 3.781255 4.202740 2.443239 2.479036 6.417892 1.430558 2.445313 2.810781 5.633595 0.000000 6.153455 2.530886 2.808608 3.724346 2.862188 5.034704 2.461177 1.426801 2.453473 4.240544 1.397747 0.000000 2.717539 4.760367 3.719908 10.096357 8.454734 1.412043 8.741164 6.008320 7.165766 2.449503 7.813471 6.423801 0.000000 10.225154 4.952431 6.125356 2.903401 1.517283 8.520639 2.559665 3.871535 2.551479 7.261132 3.870025 4.379425 9.710565 0.000000 1.471656 4.109779 2.795548 8.454878 7.317774 1.518574 7.210250 4.888077 6.273879 2.549825 6.031073 4.751301 2.552447 8.757266 0.000000 4.892338 2.787563 2.527561 8.435567 6.382753 2.472091 7.044684 4.206911 4.988804 1.423665 6.509240 5.169509 2.831303 7.413608 3.859432 0.000000 4.129209 5.001844 4.255307 10.595895 8.708585 2.453419 9.209904 6.378874 7.341148 2.826027 8.458017 7.063029 1.413308 9.819704 3.851312 2.445099 0.000000 5.034209 4.191426 3.792518 9.841415 7.774602 2.844304 8.450311 5.610508 6.375376 2.450755 7.885386 6.527129 2.454400 8.759583 4.362796 1.406239 1.417659 0.000000 8.113623 2.560152 3.867329 4.620245 2.174627 6.105454 3.441838 2.159570 1.095970 4.739420 3.906214 3.432875 7.160168 2.774303 6.657506 4.687902 7.121735 6.004760 0.000000 7.539055 4.689327 4.894002 2.667601 3.467429 6.916704 2.184590 3.442919 3.908291 6.315297 1.097598 2.166964 8.328451 4.742239 6.300218 7.323902 9.107774 8.664314 5.003803 0.000000 5.202322 2.784445 2.521940 4.618203 3.956126 4.399799 3.460794 2.175444 3.439549 3.888290 2.177832 1.094164 5.811714 5.473404 3.863857 5.042855 6.630539 6.307405 4.323873 2.517232 0.000000 2.280992 5.709883 4.572434 10.854892 9.351552 2.155754 9.528995 6.881109 8.106040 3.431570 8.503982 7.139975 1.092751 10.657396 2.734031 3.923942 2.189419 3.452245 8.170447 8.913704 6.410849 0.000000 2.138827 3.974498 2.730665 7.932485 6.922886 2.158772 6.727962 4.574076 5.965410 2.834077 5.518389 4.300605 3.274593 8.380158 1.109719 4.179766 4.480099 4.842939 6.436344 5.737163 3.386872 3.506005 0.000000 2.138326 3.974693 2.732761 7.938915 6.925060 2.158770 6.733515 4.576698 5.965869 2.833972 5.526730 4.308503 3.274645 8.381163 1.109639 4.179090 4.479959 4.842366 6.434190 5.748287 3.399057 3.506156 1.787916 0.000000 10.807671 5.644377 6.778318 2.905081 2.188140 9.168395 2.892628 4.528409 3.290824 7.936109 4.241384 4.900150 10.372656 1.109165 9.350568 8.116349 10.505746 9.459328 3.546233 4.997132 5.976148 11.303857 9.039685 8.862811 0.000000 10.807248 5.640587 6.775155 2.907767 2.187763 9.164897 2.893359 4.525858 3.288571 7.931470 4.241076 4.898445 10.367616 1.109178 9.349998 8.109051 10.498491 9.450974 3.543326 4.997186 5.974171 11.299569 8.861483 9.041941 1.789133 0.000000 10.374775 4.894112 6.161696 3.989665 2.170292 8.479557 3.476155 4.073661 2.651788 7.137940 4.648953 4.888240 9.568652 1.102161 8.904480 7.078066 9.519775 8.358712 2.412883 5.614045 5.958348 10.568955 8.593825 8.592497 1.779965 1.779779 0.000000 5.869972 2.476043 2.760760 7.938986 5.727072 3.450432 6.567120 3.822269 4.322961 2.167093 6.244777 5.003566 3.925011 6.611002 4.715971 1.094141 3.449323 2.190021 3.840997 7.165093 5.112242 5.017472 4.913426 4.912708 7.325420 7.316996 6.172235 0.000000 4.736421 6.078797 5.350978 11.687454 9.772284 3.442836 10.300238 7.465040 8.394853 3.922057 9.553603 8.158240 2.176303 10.848799 4.727236 3.437633 1.096032 2.183119 8.123777 10.195416 7.709889 2.524087 5.387242 5.387288 11.535680 11.527665 10.504259 4.359213 0.000000 6.094384 4.872543 4.693638 10.452652 8.258370 3.940355 9.072537 6.276408 6.854557 3.445572 8.641742 7.324308 3.446311 9.097910 5.458864 2.173108 2.182794 1.096071 6.324343 9.485555 7.213345 4.359499 5.918109 5.917428 9.799350 9.789454 8.575045 2.531672 2.513983 0.000000 10.703789 6.229792 7.100726 1.015508 2.669850 9.482725 2.105791 4.849962 4.060799 8.453776 3.372097 4.559447 10.820309 2.541420 9.310742 8.975051 11.225023 10.377982 4.799401 3.681336 5.519743 11.627113 8.804999 8.810660 2.366441 2.368829 3.634769 8.378453 12.306985 10.909523 0.000000 9.919655 6.240686 6.823869 1.016235 3.377554 9.064880 2.099613 4.826137 4.534674 8.247812 2.647047 4.038218 10.460017 3.918980 8.623242 9.023388 11.073398 10.420825 5.506655 2.433683 4.762522 11.144325 8.063223 8.071828 3.859000 3.860897 5.005830 8.619881 12.169350 11.100690 1.743509 0.000000 0.988549 6.082110 4.774253 9.846988 9.042418 3.287009 8.722029 6.705740 8.122291 4.533396 7.408570 6.292021 3.704870 10.527479 2.022256 5.753713 5.117193 5.991047 8.600730 7.422329 5.262139 3.228136 2.403864 2.403791 11.073805 11.074871 10.772787 6.682645 5.713302 7.061014 10.774866 9.845091 0.000000 C14H15N3O 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 0 226.1692999999999 AuxInfo=1/0/N:14,17,18,13,16,12,11,9,15,5,6,8,7,10,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2/rA:33ON2N2NC3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHH/rB:;s2;;;;s4s5;s2;s5s8;s3s6;s7;s8s11;s6;s5;s1s6;s10;s13;s16s17;s9;s11;s12;s13;s15;s15;s14;s14;s14;s16;s17;s18;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9759530 0.1690564 0.1443618 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= 9591 NPrTT= 49251 LenC2= 8147 LenP2D= 26345. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 4.57D-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= 202 202 202 202 202 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -780.623461949983 -780.718301461168 -0.094839511185 -780.806500053041 -0.088198591873 -779.521446274046 1.285053778995 -780.758289676458 -1.236843402411 -780.854697685302 -0.096408008844 -780.896236610419 -0.041538925117 -780.901130587716 -0.004893977297 -780.902532271664 -0.001401683948 -780.902711872179 -0.000179600516 -780.902716384202 -0.000004512023 -780.902680274864 0.000036109338 -780.902678609201 0.000001665663 -780.902680685808 -0.000002076607 -780.902680676516 0.000000009293 -780.902680738489 -0.000000061974 -780.902680741117 -0.000000002628 -780.902680741750 -0.000000000633 -780.902680741773 -0.000000000023 -780.902680741792 -0.000000000018 -780.902680742 20 7.770202277728e+02 -4.155818353758e+03 1.429652259082e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283734. IVT= 153784 IEndB= 153784 NGot= 939524096 MDV= 693937223 LenX= 693937223 LenY= 693892682 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250139793. 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 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 9.34D-15 1.00D-09 XBig12= 2.45D+03 4.61D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.34D-15 1.00D-09 XBig12= 5.65D+02 4.75D+00. 99 vectors produced by pass 2 Test12= 9.34D-15 1.00D-09 XBig12= 2.68D+00 1.77D-01. 99 vectors produced by pass 3 Test12= 9.34D-15 1.00D-09 XBig12= 1.11D-03 2.74D-03. 75 vectors produced by pass 4 Test12= 9.34D-15 1.00D-09 XBig12= 1.95D-07 4.29D-05. 14 vectors produced by pass 5 Test12= 9.34D-15 1.00D-09 XBig12= 1.93D-11 5.60D-07. 2 vectors produced by pass 6 Test12= 9.34D-15 1.00D-09 XBig12= 3.01D-15 3.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 487 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 435.935 -33.107 191.772 -0.061 -0.094 77.406 971.060 -93.779 383.709 -0.082 -0.336 118.606 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1982.700S Sat Sep 9 15:04:19 2017 -18.75443 -14.02577 -14.02163 -14.01650 -9.96149 -9.93904 -9.92167 -9.92037 -9.91709 -9.90921 -9.90582 -9.90497 -9.90433 -9.90409 -9.89629 -9.89528 -9.89171 -9.88790 -0.92176 -0.91984 -0.85760 -0.78165 -0.76326 -0.71578 -0.70127 -0.68424 -0.65828 -0.62758 -0.61442 -0.59432 -0.55770 -0.54611 -0.51455 -0.49816 -0.48706 -0.47831 -0.44928 -0.44721 -0.41886 -0.40605 -0.39529 -0.39010 -0.38781 -0.38222 -0.37551 -0.36915 -0.36238 -0.36105 -0.35902 -0.33338 -0.33303 -0.31823 -0.30705 -0.30620 -0.29488 -0.28589 -0.27155 -0.27129 -0.22586 -0.22181 -0.21376 -0.20465 -0.17291 -0.16373 -0.09865 -0.03515 -0.02176 -0.01204 0.01431 0.04148 0.04330 0.07975 0.09488 0.10811 0.10838 0.11811 0.12164 0.12892 0.13430 0.14556 0.14631 0.14952 0.15902 0.16520 0.17070 0.17510 0.18181 0.18894 0.19114 0.19814 0.20593 0.21774 0.23385 0.24087 0.24238 0.24584 0.26214 0.27443 0.27638 0.28288 0.28699 0.29927 0.30192 0.30548 0.30754 0.33088 0.33385 0.33872 0.35424 0.35653 0.36498 0.36712 0.36933 0.37149 0.37441 0.38147 0.38389 0.38822 0.39360 0.40138 0.41321 0.41612 0.41900 0.42506 0.42560 0.43287 0.43693 0.44648 0.45250 0.45597 0.45625 0.46398 0.49326 0.49359 0.52133 0.52183 0.53870 0.54852 0.57408 0.59556 0.61880 0.62583 0.63603 0.63642 0.64651 0.65137 0.65191 0.65734 0.66877 0.67163 0.69978 0.71945 0.72699 0.77344 0.78268 0.79865 0.81289 0.84835 0.88173 0.88811 0.91467 0.93045 0.93379 0.95930 0.97206 0.99292 1.00333 1.01231 1.01780 1.03080 1.05158 1.05484 1.06971 1.08449 1.09745 1.09844 1.13751 1.16262 1.17678 1.19141 1.21499 1.25390 1.29186 1.29775 1.33617 1.35708 1.39393 1.45031 1.48792 1.51873 1.58494 1.69435 22.28647 22.31201 22.54482 22.55042 22.58557 22.59224 22.61491 22.62170 22.65636 22.68924 22.70625 22.71591 22.78596 22.79660 31.47374 31.50962 31.62207 41.49728 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 O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.481882 -0.112273 -0.130242 -0.683621 0.359809 0.286295 0.320427 0.153244 -0.535407 -0.001517 -0.374937 -0.294263 -0.360583 -0.837824 -0.419203 -0.301718 -0.231508 -0.218022 0.250986 0.214818 0.265111 0.288667 0.219018 0.219092 0.225252 0.225354 0.246193 0.269936 0.224322 0.223164 0.329377 0.311059 0.350876 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N N N C C C C C C C C C C C C C C -0.131007 -0.112273 -0.130242 -0.043185 0.359809 0.286295 0.320427 0.153244 -0.284421 -0.001517 -0.160119 -0.029152 -0.071916 -0.141025 0.018908 -0.031782 -0.007186 0.005142 0.00000 -2.47078130e+00 8.18737716e-01 -6.44064875e-03 4.35935032e+02 -3.31067845e+01 1.91771912e+02 -6.11950732e-02 -9.35919778e-02 7.74056377e+01 -6.1119 -1.2144 -0.0003 0.0003 0.0005 5.1792 16.6161 48.5971 53.6513 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.4694 48.5885 53.6245 81.7648 109.6140 155.4402 162.9999 178.6239 184.4474 197.4832 242.0013 250.3596 268.9508 287.7416 305.9361 372.3922 373.2000 389.8497 423.9922 437.2625 454.3478 456.6328 492.6671 527.8699 542.9351 559.9168 578.6708 591.5665 642.6088 720.1476 737.4543 743.8656 769.5338 782.8046 804.3452 827.8889 882.4784 889.2608 915.4834 938.0794 968.7425 972.1266 977.0995 985.0834 994.3919 1015.4619 1024.6801 1031.4896 1044.1745 1086.6682 1120.8380 1145.3774 1161.9072 1164.3081 1192.0851 1194.9264 1205.7878 1236.4520 1276.2501 1287.5736 1327.9735 1344.6719 1376.9925 1386.7092 1397.1048 1399.6704 1432.1739 1439.4225 1454.0677 1472.2090 1474.1254 1485.9593 1504.4196 1570.1353 1583.8417 1601.8370 1625.4878 1644.7777 2952.3135 2954.4748 3000.5738 3019.7299 3089.6109 3115.7914 3125.2581 3142.5058 3145.9614 3166.1167 3167.4493 3180.5629 3563.5654 3589.7896 3703.0996 3.9086 5.0371 5.0610 3.3920 4.4239 3.5108 4.7538 1.3313 1.8229 5.7865 1.4049 2.8046 4.5080 3.9114 3.1211 4.8788 3.3142 1.2582 1.3318 4.6237 2.6022 2.5277 5.7237 3.5271 5.3460 4.8847 5.5835 3.0911 6.4632 2.4288 5.3149 3.3118 4.0699 1.5434 4.8873 1.4951 7.2145 1.3065 1.4100 3.5497 1.4020 1.3619 8.0227 1.6408 1.3431 1.6747 1.4429 2.0887 1.5176 2.3914 1.4681 1.3402 1.4339 1.1104 2.2207 1.0635 2.0134 3.5142 1.4089 1.5122 3.1483 9.2543 2.7892 1.9847 2.1051 2.4749 2.5864 2.4979 1.1380 2.4474 1.0453 1.3251 3.4723 6.9800 7.2064 6.2300 3.9214 1.3312 1.0396 1.0556 1.1050 1.0976 1.0951 1.0892 1.0859 1.0916 1.0923 1.0941 1.0950 1.0953 1.0450 1.0665 1.1036 0.0006 0.0070 0.0086 0.0134 0.0313 0.0500 0.0744 0.0250 0.0365 0.1330 0.0485 0.1036 0.1921 0.1908 0.1721 0.3986 0.2720 0.1127 0.1411 0.5209 0.3165 0.3105 0.8185 0.5791 0.9285 0.9023 1.1016 0.6373 1.5725 0.7421 1.7030 1.0797 1.4200 0.5572 1.8629 0.6037 3.3103 0.6087 0.6963 1.8404 0.7752 0.7583 4.5128 0.9381 0.7825 1.0174 0.8926 1.3094 0.9749 1.6637 1.0866 1.0359 1.1406 0.8869 1.8593 0.8947 1.7247 3.1654 1.3521 1.4771 3.2712 9.8588 3.1160 2.2486 2.4209 2.8567 3.1257 3.0493 1.4177 3.1253 1.3383 1.7239 4.6303 10.1386 10.6511 9.4184 6.1046 2.1219 5.3386 5.4289 5.8618 5.8968 6.1592 6.2300 6.2490 6.3514 6.3696 6.4617 6.4727 6.5281 7.8187 8.0975 8.9163 0.0027 1.3051 0.5666 8.3310 1.1775 0.9882 5.5226 5.9094 22.8238 0.8661 100.4590 46.4041 12.5848 3.8084 0.0091 9.0106 35.5713 126.9791 126.0623 3.1515 10.9418 0.0198 33.6915 0.0187 10.1900 15.1353 11.1769 5.8887 3.4206 18.0812 0.8984 16.7232 5.3153 52.2519 2.5580 44.0541 2.5969 0.0906 17.0266 0.0467 2.6075 2.3765 135.4239 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