Gaussian 09 GINC-KIMIK2111 CBGUSER 000145660 EM64L-G09RevD.01 21-Jul-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 260.2053999999998 0 1 AuxInfo=1/0/N:20,21,18,19,16,17,5,14,15,12,13,8,4,9,10,6,7,11,3,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:41O1NNCCC3C3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s2;s3s5;s6;s7;s1s9s10;s6;s7;s9;s10;s12;s13;s14s16;s15s17;s3;s3;s4;s4;s5;s5;s8;s8;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9141.inp" -scrdir="/scratch/" chk=000145660.chk nprocshared=8 mem=21GB #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 000145660 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R38 R39 R40 R41 R42 R43 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 20 21 21 21 11 4 6 7 8 20 21 5 22 23 8 24 25 9 12 10 13 26 27 11 14 11 15 16 28 17 29 18 30 19 31 18 32 19 33 34 35 36 37 38 39 40 41 1.2244 1.4657 1.4134 1.4135 1.4579 1.4641 1.464 1.5283 1.0971 1.0975 1.5319 1.0975 1.094 1.4086 1.407 1.4085 1.407 1.098 1.0977 1.4796 1.4023 1.4795 1.4022 1.3993 1.0859 1.3992 1.0861 1.3903 1.0865 1.3904 1.0867 1.3896 1.0865 1.3896 1.0864 1.0858 1.0858 1.0961 1.0969 1.094 1.096 1.0959 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 4 4 6 8 8 20 2 2 2 5 5 22 4 4 4 8 8 24 2 2 9 2 2 10 3 3 3 5 5 26 6 6 11 7 7 11 1 1 9 6 6 16 7 7 17 9 9 18 10 10 19 12 12 18 13 13 19 14 14 16 15 15 17 3 3 3 36 36 37 3 3 3 39 39 40 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 6 7 7 20 21 21 5 22 23 22 23 23 8 24 25 24 25 25 9 12 12 10 13 13 5 26 27 26 27 27 11 14 14 11 15 15 9 10 10 16 28 28 17 29 29 18 30 30 19 31 31 18 32 32 19 33 33 16 34 34 17 35 35 36 37 38 37 38 38 39 40 41 40 41 41 118.6684 118.6413 122.6508 110.625 110.6334 110.2739 110.7168 111.6401 111.1412 110.3315 110.2304 102.5175 114.5969 109.6593 107.9081 108.7124 110.0429 105.536 119.499 123.6955 116.8011 119.4991 123.693 116.8033 111.9538 111.2728 109.3561 109.5649 107.6403 106.8566 119.2733 121.8136 118.911 119.2746 121.7999 118.9233 120.7573 120.7593 118.4765 121.5764 121.9813 116.4422 121.5935 122.0303 116.3756 119.8468 121.3702 118.7809 119.8582 121.3609 118.7789 120.2848 119.7841 119.9311 120.2692 119.7972 119.9336 119.6563 120.179 120.1624 119.655 120.1767 120.1663 112.4627 110.3149 111.8961 107.6582 109.1912 104.9665 112.1434 110.5924 110.6131 108.3792 108.4035 106.5095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 6 6 6 7 7 7 4 4 7 7 4 4 6 6 20 20 20 21 21 21 8 8 8 21 21 21 8 8 8 20 20 20 2 2 2 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 2 2 12 12 2 2 9 9 2 2 13 13 2 2 10 10 6 6 14 14 6 6 11 11 7 7 15 15 7 7 11 11 6 6 28 28 7 7 29 29 9 9 30 30 10 10 31 31 12 12 32 32 13 13 33 33 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 8 8 20 20 20 20 20 20 21 21 21 21 21 21 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 5 22 23 5 22 23 9 12 9 12 10 13 10 13 5 26 27 5 26 27 36 37 38 36 37 38 39 40 41 39 40 41 8 24 25 8 24 25 8 24 25 3 26 27 3 26 27 3 26 27 11 14 11 14 16 28 16 28 11 15 11 15 17 29 17 29 1 10 1 10 18 30 18 30 1 9 1 9 19 31 19 31 18 32 18 32 19 33 19 33 16 34 16 34 17 35 17 35 14 34 14 34 15 35 15 35 -90.0019 33.3435 147.1353 87.7745 -148.8801 -35.0883 -171.2405 9.5448 11.0773 -168.1374 171.2407 -9.5609 -11.0765 168.1219 -62.688 60.2951 178.1086 174.8095 -62.2073 55.6062 -52.313 -172.5167 71.0224 70.399 -49.8047 -166.2656 61.8425 -59.2583 -177.0112 -60.8647 178.0345 60.2817 -177.6953 59.7425 -54.7359 58.2072 -64.3549 -178.8334 -54.3055 -176.8677 68.6539 -177.9839 58.071 -57.7743 -54.9108 -178.8559 65.2987 60.2143 -63.7308 -179.5761 -1.4744 179.062 177.7936 -1.67 -179.3198 0.8249 1.4459 -178.4093 1.4722 -179.0772 -177.7805 1.67 179.3365 -0.3978 -1.4452 178.8204 173.4747 -7.4772 -7.046 172.002 0.8139 -179.716 -178.6515 0.8185 -173.4739 7.4781 7.0596 -171.9884 -0.8109 179.7158 178.6415 -0.8317 -0.3696 179.707 179.4933 -0.4301 0.3642 -179.6056 -179.8871 0.143 0.3375 179.7972 -179.1463 0.3135 -0.3447 -179.8178 179.1421 -0.331 -0.5554 179.9848 179.368 -0.0918 0.5638 -179.963 -179.4664 0.0068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 246 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 41 41 41 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= 13861 NPrTT= 70626 LenC2= 12203 LenP2D= 38823. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 5.34D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00298 0.00373 0.00845 0.00915 0.01043 0.01075 0.01300 0.01633 0.01688 0.01789 0.01812 0.01949 0.02011 0.02031 0.02080 0.02082 0.02134 0.02135 0.02163 0.02171 0.02177 0.02187 0.02220 0.02228 0.02441 0.02508 0.03753 0.04136 0.04333 0.04616 0.04835 0.05369 0.05566 0.07053 0.07073 0.07490 0.07516 0.08067 0.09530 0.09758 0.11981 0.12913 0.13360 0.14553 0.15984 0.15998 0.15999 0.15999 0.16000 0.16000 0.16002 0.16003 0.16040 0.16052 0.16103 0.16142 0.16193 0.17946 0.19000 0.21724 0.21979 0.22000 0.22036 0.22647 0.22703 0.24490 0.24742 0.24939 0.24997 0.25035 0.25236 0.26128 0.29408 0.29745 0.32769 0.33033 0.33918 0.33970 0.33986 0.33991 0.34058 0.34106 0.34142 0.34169 0.34179 0.34381 0.34411 0.34758 0.34968 0.35181 0.35212 0.35224 0.35229 0.35304 0.35391 0.35579 0.35787 0.36113 0.36403 0.36942 0.39474 0.40333 0.40970 0.41724 0.42039 0.42668 0.43830 0.44047 0.45517 0.45622 0.46209 0.46324 0.47075 0.49123 0.56525 0.86582 RFO step: Lambda=-9.12671553D-09. 1 2 0.00067499 0.00000032 0.00000020 0.00000000 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 R38 R39 R40 R41 R42 R43 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 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.41720 2.80334 2.67053 2.66968 2.79714 2.79253 2.79353 2.92233 2.08518 2.08627 2.91578 2.08938 2.08931 2.71015 2.70058 2.71034 2.70136 2.12666 2.09541 2.79598 2.68424 2.79654 2.68391 2.65366 2.06420 2.65389 2.06453 2.64805 2.06957 2.64840 2.06963 2.68378 2.07093 2.68351 2.07104 2.06826 2.06827 2.11815 2.08660 2.08399 2.11711 2.08772 2.08705 2.08795 2.08611 2.10913 1.97788 1.94886 1.94945 1.98506 1.89177 1.88961 1.92551 1.92333 1.84265 1.93494 1.92607 1.89985 1.89861 1.93482 1.86854 2.09980 2.11788 2.06550 2.10032 2.11824 2.06462 1.97503 1.94903 1.87140 1.90387 1.90033 1.85982 2.11810 2.09184 2.07323 2.11762 2.09239 2.07316 2.13435 2.13355 2.01517 2.10466 2.11206 2.06618 2.10503 2.11238 2.06559 2.11771 2.03522 2.13026 2.11790 2.03463 2.13066 2.11228 2.07696 2.09390 2.11241 2.07722 2.09352 2.07410 2.10786 2.10118 2.07379 2.10789 2.10147 1.97337 1.90693 1.92961 1.88511 1.88839 1.87754 1.98052 1.91543 1.91285 1.88498 1.88327 1.88412 -1.57432 0.57410 2.56486 1.56936 -2.56541 -0.57464 -3.02887 0.11198 0.11061 -3.03172 3.03150 -0.10983 -0.10798 3.03387 -1.12004 1.03631 3.06747 2.94333 -1.18351 0.84765 -1.05086 3.13247 1.06937 1.16865 -0.93121 -2.99430 1.11738 -0.99312 -3.05936 -1.11773 3.05497 0.98872 -3.04057 1.13788 -0.90791 1.11276 -0.99198 -3.03777 -0.91517 -3.01991 1.21749 -2.95155 1.15065 -0.87248 -0.83060 -3.01158 1.24847 1.21950 -0.96148 -2.98461 -0.02982 3.11786 3.11249 -0.02301 -3.11864 0.04867 0.02222 -3.09366 0.02452 -3.12079 -3.11733 0.02054 3.12115 -0.04124 -0.02018 3.10061 3.10871 -0.04871 -0.03891 3.08685 0.00702 -3.13587 -3.12864 0.01166 -3.10607 0.05134 0.03920 -3.08658 -0.00624 3.13600 3.13172 -0.00922 -0.00528 -3.13704 3.11126 -0.02050 0.00538 3.13857 -3.11596 0.01723 0.01021 3.14156 -3.13001 0.00133 -0.00885 3.14154 3.13206 -0.00074 -0.01116 3.14064 3.12050 -0.01089 0.00935 -3.14101 -3.12377 0.00907 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00050 0.00049 0.00051 0.00054 0.00052 -0.00005 -0.00009 0.00003 -0.00001 0.00009 0.00003 0.00000 -0.00005 0.00019 0.00016 0.00013 0.00010 -0.00014 -0.00014 -0.00008 -0.00008 0.00018 0.00020 0.00022 0.00024 0.00002 -0.00002 -0.00002 -0.00006 -0.00025 -0.00027 -0.00022 -0.00024 -0.00005 0.00002 -0.00008 -0.00001 -0.00001 0.00000 0.00004 0.00005 0.00001 -0.00002 0.00000 -0.00003 -0.00002 0.00004 0.00002 0.00008 -0.00003 -0.00008 -0.00010 -0.00016 0.00002 -0.00004 0.00001 -0.00005 0.00005 0.00010 0.00008 0.00013 2.41724 2.80334 2.67054 2.66968 2.79708 2.79251 2.79348 2.92233 2.08517 2.08626 2.91582 2.08938 2.08930 2.71013 2.70060 2.71031 2.70138 2.12664 2.09540 2.79597 2.68426 2.79651 2.68393 2.65364 2.06420 2.65387 2.06452 2.64802 2.06955 2.64837 2.06962 2.68379 2.07092 2.68353 2.07103 2.06826 2.06828 2.11814 2.08660 2.08399 2.11709 2.08772 2.08704 2.08793 2.08610 2.10915 1.97783 1.94882 1.94949 1.98496 1.89185 1.88963 1.92555 1.92335 1.84260 1.93504 1.92603 1.89978 1.89863 1.93476 1.86858 2.09979 2.11792 2.06548 2.10032 2.11826 2.06460 1.97500 1.94904 1.87143 1.90386 1.90031 1.85985 2.11807 2.09187 2.07322 2.11759 2.09242 2.07316 2.13432 2.13352 2.01523 2.10466 2.11209 2.06616 2.10504 2.11240 2.06556 2.11767 2.03522 2.13029 2.11787 2.03463 2.13069 2.11227 2.07699 2.09388 2.11240 2.07727 2.09349 2.07413 2.10788 2.10113 2.07381 2.10792 2.10142 1.97338 1.90694 1.92966 1.88508 1.88840 1.87748 1.98052 1.91544 1.91287 1.88497 1.88329 1.88408 -1.57423 0.57422 2.56497 1.56938 -2.56535 -0.57460 -3.02898 0.11179 0.11057 -3.03185 3.03154 -0.10973 -0.10801 3.03391 -1.11932 1.03699 3.06821 2.94407 -1.18281 0.84842 -1.05016 3.13320 1.07014 1.16929 -0.93055 -2.99361 1.11747 -0.99302 -3.05923 -1.11757 3.05513 0.98892 -3.04067 1.13772 -0.90806 1.11260 -0.99219 -3.03797 -0.91530 -3.02009 1.21732 -2.95109 1.15114 -0.87201 -0.83013 -3.01108 1.24896 1.22001 -0.96094 -2.98409 -0.02987 3.11777 3.11252 -0.02301 -3.11856 0.04870 0.02222 -3.09371 0.02471 -3.12063 -3.11720 0.02065 3.12101 -0.04138 -0.02027 3.10053 3.10889 -0.04851 -0.03869 3.08709 0.00704 -3.13589 -3.12866 0.01160 -3.10633 0.05106 0.03898 -3.08682 -0.00629 3.13602 3.13165 -0.00923 -0.00529 -3.13704 3.11130 -0.02044 0.00539 3.13855 -3.11595 0.01721 0.01019 -3.14159 -3.12999 0.00141 -0.00888 3.14145 3.13195 -0.00090 -0.01114 3.14060 3.12051 -0.01093 0.00940 -3.14091 -3.12369 0.00920 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.004716 0.000675 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.172353e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 20 21 21 21 11 4 6 7 8 20 21 5 22 23 8 24 25 9 12 10 13 26 27 11 14 11 15 16 28 17 29 18 30 19 31 18 32 19 33 34 35 36 37 38 39 40 41 1.2791 1.4835 1.4132 1.4127 1.4802 1.4777 1.4783 1.5464 1.1034 1.104 1.543 1.1057 1.1056 1.4341 1.4291 1.4342 1.4295 1.1254 1.1088 1.4796 1.4204 1.4799 1.4203 1.4043 1.0923 1.4044 1.0925 1.4013 1.0952 1.4015 1.0952 1.4202 1.0959 1.4201 1.0959 1.0945 1.0945 1.1209 1.1042 1.1028 1.1203 1.1048 1.1044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 4 4 6 8 8 20 2 2 2 5 5 22 4 4 4 8 8 24 2 2 9 2 2 10 3 3 3 5 5 26 6 6 11 7 7 11 1 1 9 6 6 16 7 7 17 9 9 18 10 10 19 12 12 18 13 13 19 14 14 16 15 15 17 3 3 3 36 36 37 3 3 3 39 39 40 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 6 7 7 20 21 21 5 22 23 22 23 23 8 24 25 24 25 25 9 12 12 10 13 13 5 26 27 26 27 27 11 14 14 11 15 15 9 10 10 16 28 28 17 29 29 18 30 30 19 31 31 18 32 32 19 33 33 16 34 34 17 35 35 36 37 38 37 38 38 39 40 41 40 41 41 119.6304 119.5254 120.844 113.3243 111.6616 111.6951 113.7355 108.3907 108.2666 110.3239 110.1985 105.5762 110.8641 110.3557 108.8532 108.7823 110.8568 107.0594 120.3099 121.3456 118.3445 120.3395 121.3662 118.2943 113.1611 111.6714 107.2231 109.084 108.8811 106.5598 121.358 119.8535 118.7875 121.3308 119.8853 118.7835 122.2892 122.2436 115.4607 120.5881 121.0124 118.3836 120.6094 121.0307 118.3496 121.3359 116.6093 122.0548 121.3468 116.5754 122.0777 121.0248 119.0009 119.9719 121.0323 119.0161 119.9498 118.8374 120.7713 120.3887 118.8193 120.7735 120.4053 113.0657 109.2591 110.5586 108.0087 108.1965 107.5749 113.4755 109.7459 109.5985 108.0015 107.9036 107.9522 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 6 6 6 7 7 7 4 4 7 7 4 4 6 6 20 20 20 21 21 21 8 8 8 21 21 21 8 8 8 20 20 20 2 2 2 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 2 2 12 12 2 2 9 9 2 2 13 13 2 2 10 10 6 6 14 14 6 6 11 11 7 7 15 15 7 7 11 11 6 6 28 28 7 7 29 29 9 9 30 30 10 10 31 31 12 12 32 32 13 13 33 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 8 8 20 20 20 20 20 20 21 21 21 21 21 21 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 5 22 23 5 22 23 9 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 260.2053999999998 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1.094484 8.490914 10.077672 7.153704 5.895854 7.477420 6.138867 7.499894 8.545030 8.092539 4.330350 7.218981 2.543115 9.624877 2.521147 9.322818 0.000000 9.423910 5.758251 2.176688 4.777492 3.488482 6.770049 6.022755 2.789782 7.938616 7.298681 8.240857 6.934869 5.372541 9.051148 7.905212 8.183313 6.187614 9.176937 7.438562 1.120875 2.812380 5.423468 4.755227 3.995479 3.124660 2.610901 3.765671 6.278353 4.470759 9.942339 8.930483 8.518266 6.049537 10.158484 8.179040 0.000000 10.030288 6.464665 2.116446 5.540083 4.035120 7.185628 6.962178 3.415082 8.357234 8.160865 8.868985 7.068533 6.605124 9.270338 8.914820 8.131469 7.526189 9.188739 8.651663 1.104180 2.639815 6.016604 5.829207 4.058027 3.851881 3.770400 4.204088 6.346025 5.824489 10.189432 9.871759 8.289343 7.540179 10.063343 9.445872 1.800234 0.000000 8.297764 4.908002 2.131772 4.215240 2.724050 5.675512 5.290461 2.751754 6.755003 6.427240 7.157312 5.787325 5.001530 7.746090 7.168722 6.917647 5.932093 7.835651 6.972587 1.102799 3.402050 4.893943 4.577948 2.828566 2.242727 3.146340 3.759538 5.246040 4.358381 8.613701 8.106710 7.266009 6.077207 8.767726 7.797933 1.801260 1.780660 0.000000 10.765329 6.651107 2.181719 5.277424 4.277964 7.534716 7.292593 2.795609 8.909279 8.701316 9.498568 7.317378 6.806762 9.899257 9.523555 8.501405 7.843179 9.737673 9.164224 2.794830 1.120326 5.423976 5.186601 4.707596 4.606944 2.687299 2.989247 6.385270 5.786894 10.917061 10.583307 8.579666 7.754019 10.659830 10.000582 2.700314 3.071462 3.830373 0.000000 10.464597 6.344796 2.123519 4.962534 4.050964 6.938555 7.289638 2.676050 8.357507 8.656157 9.197440 6.403876 7.147330 9.152026 9.689424 7.424363 8.374278 8.761584 9.583743 3.400101 1.104772 4.785366 5.149706 4.152141 4.733505 3.154292 2.318565 5.364849 6.245584 10.221126 10.695929 7.316707 8.507497 9.589579 10.531491 3.827865 3.638862 4.231055 1.800183 0.000000 11.112221 7.140140 2.121388 5.889499 4.626705 7.778993 7.928028 3.400628 9.129640 9.258401 9.872097 7.345721 7.661460 9.950374 10.184665 8.354765 8.765966 9.624929 9.984390 2.670783 1.104418 5.972838 6.115680 4.644585 4.973686 3.813107 3.583159 6.384714 6.753724 10.979286 11.187404 8.283091 8.801569 10.449070 10.864481 3.148483 2.384337 3.645412 1.798780 1.786730 0.000000 0.4044085 0.1997811 0.1405078 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= 241 241 241 242 242 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 13861 NPrTT= 70626 LenC2= 12103 LenP2D= 38412. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 5.44D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 240 241 241 241 241 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -881.069049166516 -881.038719077695 0.030330088821 -881.307000921739 -0.268281844044 -881.361709576545 -0.054708654807 -881.445546690323 -0.083837113778 -881.450336513812 -0.004789823488 -881.451658368377 -0.001321854565 -881.451787622912 -0.000129254535 -881.451793973230 -0.000006350318 -881.451646884048 0.000147089182 -881.451646802451 0.000000081597 -881.451647351143 -0.000000548692 -881.451647542148 -0.000000191006 -881.451647594887 -0.000000052739 -881.451647597066 -0.000000002179 -881.451647597206 -0.000000000140 -881.451647597215 -0.000000000009 -881.451647597 17 8.781063104679e+02 -5.258751904801e+03 1.894728418645e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500327132. IVT= 209632 IEndB= 209632 NGot= 2818572288 MDV= 2326151657 LenX= 2326151657 LenY= 2326088716 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.29789071e+00 -1.00814006e-01 -5.49624795e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.075259185 -0.007012728 0.014301414 -0.002521280 0.000863860 -0.006566882 -0.002653553 0.003458496 0.006927073 -0.011181709 0.000710039 -0.002643570 -0.003601515 0.000165619 0.004268634 -0.002126548 -0.008242418 0.000242302 -0.001010537 0.009304198 0.000359638 0.015624763 0.010644811 -0.000640740 0.008454450 -0.019939610 0.002183685 0.011695127 0.017730025 0.003139232 -0.047028802 0.004637077 -0.009657248 -0.016628548 0.009861575 -0.006228083 -0.018198050 -0.006825920 -0.006962054 0.002864195 0.006195588 0.001806685 0.001884374 -0.006660193 0.001566367 -0.012884014 -0.000775105 -0.004279399 -0.012223173 0.003119398 -0.004151252 0.015363490 0.009008058 0.004735023 0.013399151 -0.011857860 0.004383423 -0.002424927 0.003923878 0.015331569 -0.002712020 0.009556903 0.003491967 0.005151147 0.007515767 0.000342957 0.003014423 -0.008284920 -0.000221726 -0.000006870 0.005148767 0.002731132 0.001021876 -0.006059788 0.003378540 -0.002762463 -0.013479902 -0.010125082 -0.003604730 0.005957594 -0.003668856 -0.005879889 -0.002222631 -0.001529699 -0.005325110 0.003301086 -0.001613384 0.004254819 -0.007919610 0.000263630 0.005425646 0.007095841 0.000508848 -0.004168919 0.004603542 -0.000330333 -0.004896897 -0.003870313 -0.000551937 0.003631404 0.005129751 0.001433623 0.002672454 -0.005722648 0.001193681 -0.000566591 -0.013323900 -0.007424785 -0.005630983 0.001488061 0.001675812 0.006357686 -0.000397225 0.000360494 -0.006523288 -0.010428615 -0.008989400 0.001362644 0.004480665 -0.004177686 -0.002876416 -0.000877214 0.005136385 0.075259185 0.010647772 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -881.469784673903 -881.469801618080 -0.000016944177 -881.469801541506 0.000000076574 -881.469801710114 -0.000000168608 -881.469801725413 -0.000000015300 -881.469801731100 -0.000000005687 -881.469801731322 -0.000000000222 -881.469801731348 -0.000000000026 -881.469801731338 0.000000000010 -881.469801731 9 8.769587722332e+02 -5.212505697166e+03 1.872268958737e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500327132. IVT= 209632 IEndB= 209632 NGot= 2818572288 MDV= 2326151657 LenX= 2326151657 LenY= 2326088716 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.724350 -14.062011 -13.998729 -9.968225 -9.966755 -9.966219 -9.954017 -9.933699 -9.919466 -9.918449 -9.917598 -9.917094 -9.916461 -9.915990 -9.915786 -9.915360 -9.910288 -9.908383 -9.907970 -9.907669 -9.907298 -0.920155 -0.905860 -0.844663 -0.788674 -0.777785 -0.733279 -0.704501 -0.700194 -0.684196 -0.669388 -0.643520 -0.637996 -0.594371 -0.583489 -0.579583 -0.545307 -0.530108 -0.527134 -0.506328 -0.496065 -0.471810 -0.443283 -0.437425 -0.432534 -0.424101 -0.419093 -0.417596 -0.408783 -0.396588 -0.393524 -0.388835 -0.385581 -0.378969 -0.360386 -0.353431 -0.350428 -0.347022 -0.341171 -0.335723 -0.331996 -0.329359 -0.320538 -0.317091 -0.312839 -0.311904 -0.305917 -0.298902 -0.287587 -0.238288 -0.233086 -0.226968 -0.186286 -0.185309 -0.169497 -0.089993 -0.051481 -0.040064 -0.020779 0.018584 0.049681 0.060426 0.084761 0.088863 0.090504 0.093986 0.096383 0.102827 0.107963 0.111822 0.124639 0.129291 0.131339 0.138011 0.140532 0.141958 0.142842 0.146628 0.151759 0.161199 0.162514 0.172486 0.174912 0.179365 0.186743 0.190856 0.204347 0.206400 0.207218 0.214919 0.216766 0.219816 0.232499 0.235370 0.237614 0.250088 0.253789 0.257964 0.262401 0.266895 0.271646 0.283741 0.286320 0.295517 0.297993 0.302604 0.305519 0.308725 0.318005 0.325196 0.337479 0.341060 0.344374 0.352465 0.353306 0.356455 0.360495 0.361564 0.369345 0.370850 0.371661 0.378415 0.384748 0.389821 0.393173 0.395951 0.406960 0.411760 0.412710 0.416494 0.420151 0.427375 0.432231 0.450554 0.451207 0.474130 0.476926 0.482686 0.492312 0.502830 0.503740 0.512721 0.538681 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5PZ 6PX 6PY 6PZ 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 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13252 0.85919 0.97169 0.86829 1.03532 1.33014 1.00269 0.23284 0.46575 0.36502 1.15912 0.83107 0.81295 0.75350 0.98668 0.96446 1.14111 0.13978 0.05458 0.37572 1.15941 0.83092 0.83341 0.73285 0.91147 1.13662 0.95829 0.08549 0.30193 0.12610 1.17429 0.81419 0.72868 0.68695 0.77037 0.97292 0.89936 0.03837 0.26626 0.13688 1.17427 0.81418 0.72443 0.62393 0.85080 0.93764 0.88051 0.04496 0.22011 0.12526 1.17437 0.81382 0.76198 0.35773 0.90689 0.86430 0.80497 -0.06883 -0.03278 0.18137 1.17436 0.81382 0.76173 0.35842 0.92233 0.84665 0.80743 -0.08794 -0.01154 0.17831 1.17436 0.81420 0.73068 0.62253 0.83603 0.92898 0.85525 0.03088 0.23922 0.10843 1.17429 0.81377 0.74774 0.47637 0.88771 0.92594 0.81503 -0.15342 -0.06580 0.22269 1.17429 0.81377 0.74774 0.47704 0.88659 0.92817 0.81377 -0.16041 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0.24183 0.51831 0.24251 0.50921 0.20920 0.50914 0.20901 0.51588 0.25577 0.51599 0.25654 0.51536 0.24986 0.51535 0.24981 0.50815 0.30612 0.51294 0.26347 0.51543 0.24543 0.50872 0.30300 0.51374 0.26090 0.51300 0.26148 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 38 39 40 41 O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.263448 -0.218949 -0.076483 -0.488260 -0.396092 0.236176 0.236432 -0.340547 0.155666 0.154823 0.051129 -0.332464 -0.338924 -0.355935 -0.355429 -0.250144 -0.248652 -0.262500 -0.263502 -0.627749 -0.615201 0.241557 0.236685 0.241160 0.240492 0.173001 0.211488 0.239966 0.239183 0.281591 0.281852 0.228353 0.227473 0.234787 0.234840 0.185734 0.223598 0.239141 0.188278 0.225359 0.225518 0.00000 -2.56049151e+00 -7.99992980e-02 -6.08405590e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.5081 -0.2033 -1.5464 6.6924 -132.1554 -109.5149 -128.1545 4.6203 1.9187 -0.9876 -8.8805 13.7600 -4.8796 4.6203 1.9187 -0.9876 -84.3337 -0.1560 0.2164 47.2804 1.3157 -8.0371 4.5340 1.5858 -0.2715 10.0513 -6645.7814 -2848.0038 -411.4287 91.3511 -57.6401 40.2350 -15.7783 -4.5157 -44.2258 -1566.6063 -1171.6532 -678.6127 -28.7887 62.6829 12.6389 0 -881.4698017 3.286E-9 8.509E-6 -6.6024119,10.2302428,-3.6278309,3.4350857,1.4264888,-0.7342525 C01 [X(C18H20N2O1)] -2.5604915 -0.0799993 -0.6084056 @ 0.000016788 -0.000007078 0.000004001 0.000006657 -0.000004543 -0.000000075 -0.000004741 -0.000000570 -0.000006211 0.000007183 0.000005993 0.000003282 0.000011514 0.000004416 0.000004728 0.000000866 -0.000007490 0.000007519 0.000001781 0.000010520 0.000004809 -0.000035807 -0.000004912 0.000007526 -0.000007864 0.000003747 -0.000001692 -0.000008403 -0.000007191 -0.000008886 -0.000032896 -0.000002565 -0.000008945 0.000005653 0.000005138 0.000005989 0.000002098 -0.000007963 -0.000004410 0.000016179 0.000004736 0.000000613 0.000009110 -0.000016739 -0.000010757 -0.000010630 0.000001259 0.000000260 -0.000020950 -0.000000777 -0.000015321 0.000010005 -0.000019816 0.000009632 0.000006399 0.000012717 -0.000000827 0.000011151 0.000008435 -0.000015726 0.000019542 -0.000005950 0.000010485 -0.000004201 -0.000003029 -0.000002182 -0.000000984 0.000008443 -0.000003480 0.000003303 0.000000201 0.000002840 -0.000001317 -0.000001771 -0.000007281 -0.000001387 0.000010739 0.000001911 0.000005972 0.000005131 0.000006637 0.000004249 0.000004369 0.000005016 -0.000000950 -0.000002349 -0.000003064 -0.000001526 -0.000005235 0.000002552 -0.000006217 -0.000004761 -0.000005903 0.000008694 -0.000001547 0.000010465 0.000000253 -0.000000383 -0.000005529 0.000001577 -0.000001057 0.000003743 -0.000006876 -0.000005900 -0.000016086 -0.000000928 0.000003585 0.000000708 0.000001180 -0.000003038 0.000005078 -0.000003756 -0.000000465 0.000006324 0.000001037 0.000010360 0.000004668 -0.000003196 0.000008084 0.000005112 0.000001437 0.000007255 0.000002478 260.2053999999998 AuxInfo=1/0/N:20,21,18,19,16,17,5,14,15,12,13,8,4,9,10,6,7,11,3,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:41O1NNCCC3C3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s2;s3s5;s6;s7;s1s9s10;s6;s7;s9;s10;s12;s13;s14s16;s15s17;s3;s3;s4;s4;s5;s5;s8;s8;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000145660 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C18H20N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.2053999999998 0 1 AuxInfo=1/0/N:20,21,18,19,16,17,5,14,15,12,13,8,4,9,10,6,7,11,3,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:41O1NNCCC3C3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s2;s3s5;s6;s7;s1s9s10;s6;s7;s9;s10;s12;s13;s14s16;s15s17;s3;s3;s4;s4;s5;s5;s8;s8;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5960.inp" -scrdir="/scratch/" chk=000145660-Freq.chk nprocshared=4 mem=3GB #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 000145660 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000085 0.000023 0.065204 0.017873 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.857327e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1581.8081582525 250 584 250 75 75 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 41 41 41 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 0 0 0 0 260.2053999999998 AuxInfo=1/0/N:20,21,18,19,16,17,5,14,15,12,13,8,4,9,10,6,7,11,3,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:41O1NNCCC3C3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s2;s3s5;s6;s7;s1s9s10;s6;s7;s9;s10;s12;s13;s14s16;s15s17;s3;s3;s4;s4;s5;s5;s8;s8;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.196257 0.000000 9.018632 5.055257 0.000000 5.674514 1.483463 3.868179 0.000000 6.541698 2.537501 2.523536 1.546432 0.000000 3.712072 1.413185 5.774667 2.504136 3.375056 0.000000 3.711792 1.412732 5.813838 2.502413 3.370763 2.457657 0.000000 8.011210 3.882190 1.480180 2.543973 1.542962 4.745951 4.666229 0.000000 2.418114 2.469726 7.105504 3.821988 4.679658 1.434147 2.864594 6.115308 0.000000 2.417850 2.469787 7.137107 3.821209 4.675875 2.864907 1.434248 6.052177 2.502334 0.000000 1.279127 2.917852 7.775081 4.397745 5.282114 2.540538 2.540545 6.739181 1.479570 1.479864 0.000000 4.876476 2.478008 5.532987 2.894254 3.502625 1.429085 3.768731 4.655776 2.458692 4.292785 3.829412 0.000000 4.876010 2.478223 5.616703 2.891997 3.496000 3.769456 1.429495 4.491936 4.293007 2.458488 3.829556 4.949103 0.000000 2.851955 3.762845 8.025438 4.971228 5.740584 2.470328 4.284534 7.136140 1.420440 3.807298 2.496182 2.819972 5.712411 0.000000 2.851184 3.762854 8.081088 4.970036 5.734383 4.284640 2.470661 7.028077 3.807036 1.420264 2.496234 5.711906 2.819746 4.986194 0.000000 5.083296 3.758011 6.680071 4.296191 4.829637 2.461012 4.917533 5.937272 2.825187 5.141698 4.304088 1.404254 6.202909 2.429057 6.532530 0.000000 5.082626 3.758370 6.782153 4.294248 4.821570 4.918246 2.461738 5.745532 5.141894 2.825044 4.304280 6.202875 1.404378 6.533022 2.428864 7.375835 0.000000 4.253157 4.276487 7.860909 5.177795 5.821103 2.863480 5.141318 7.079781 2.459989 4.961537 3.795665 2.458588 6.539494 1.401289 6.241462 1.420194 7.532720 0.000000 4.252559 4.276947 7.946757 5.176437 5.813233 5.141967 2.864359 6.918035 4.961732 2.460124 3.796039 6.539408 2.458664 6.241914 1.401471 7.532652 1.420053 7.419448 0.000000 9.142407 5.472736 1.477744 4.518814 3.052365 6.298201 5.939352 2.471182 7.491209 7.185248 7.954754 6.293023 5.548285 8.488414 7.943811 7.453959 6.510950 8.490825 7.668723 0.000000 10.365615 6.289620 1.478273 4.961901 3.827899 7.007339 7.080820 2.447773 8.389055 8.451063 9.104650 6.640985 6.797535 9.274132 9.385644 7.738470 7.937599 9.007386 9.178836 2.446243 0.000000 6.074601 2.109759 4.128464 1.103429 2.189600 2.616786 3.340041 2.824275 3.997879 4.514034 4.830799 2.537690 3.888088 4.934981 5.754045 3.853130 5.271328 4.895296 6.081981 5.066424 5.028979 0.000000 6.071416 2.108592 4.171861 1.104005 2.188430 3.340471 2.612644 2.732590 4.512303 3.994511 4.828002 3.890389 2.532067 5.752732 4.931271 5.272842 3.848326 6.081629 4.891413 4.750009 5.106622 1.758011 0.000000 6.549239 2.851153 2.679975 2.191673 1.105654 3.230173 3.876211 2.168354 4.511792 5.002115 5.333311 3.026695 4.291921 5.364095 6.169909 4.198489 5.604801 5.256469 6.440401 3.272315 4.015315 2.515475 3.102677 0.000000 6.367649 2.728404 2.880280 2.172287 1.105615 3.715479 3.117239 2.194960 4.820584 4.366466 5.157583 4.146699 2.996414 5.980285 5.239222 5.446256 4.171555 6.259706 5.179869 2.842602 4.274284 3.090178 2.576586 1.778225 0.000000 8.261895 4.168679 2.165108 2.832901 2.186932 5.261037 4.683620 1.125382 6.572878 6.111864 6.999128 5.396673 4.191768 7.718623 6.922786 6.745005 5.317372 7.809831 6.607973 2.764768 2.802954 3.265911 2.566495 3.094098 2.500353 0.000000 8.298374 4.126643 2.095809 2.693403 2.171999 4.817415 5.109641 1.108842 6.243338 6.475633 7.023046 4.489817 5.099891 7.153020 7.553382 5.696175 6.416061 6.940904 7.546203 3.399843 2.574017 2.521053 2.908508 2.568714 3.094913 1.790904 0.000000 5.857210 2.740911 4.674235 2.557634 2.941702 2.200914 4.142747 3.844060 3.460335 4.951443 4.732689 1.092328 5.099492 3.911360 6.347563 2.150224 6.449886 3.434305 6.999257 5.599685 5.675472 1.992102 3.575603 2.418181 3.797280 4.676537 3.546069 0.000000 5.857450 2.741703 4.778328 2.554895 2.937556 4.144425 2.201624 3.643537 4.952643 3.460655 4.733525 5.100562 1.092501 6.349154 3.911400 6.451080 2.150103 7.000534 3.434290 4.741207 5.862932 3.570511 1.983491 3.906680 2.475570 3.189584 4.301804 5.014433 0.000000 2.467304 4.614786 9.029900 5.922767 6.707978 3.439714 4.885274 8.141024 2.147225 4.106561 2.642656 3.914236 6.289327 1.095167 5.060992 3.440104 6.924662 2.189057 6.412700 9.410206 10.310388 5.952223 6.633438 6.363447 6.847889 8.677203 8.202668 5.005849 7.044262 0.000000 2.465662 4.614393 9.077663 5.921541 6.702026 4.884695 3.439722 8.047655 4.105533 2.146713 2.641958 6.288212 3.914024 5.060131 1.095200 6.923464 3.440125 6.411452 2.189486 8.930004 10.408338 6.635130 5.948607 7.043138 6.222317 7.990445 8.547500 7.042163 5.005936 4.895490 0.000000 6.157350 4.635136 6.816022 4.917373 5.296728 3.446851 5.884260 6.210957 3.920971 6.207356 5.399812 2.159886 7.104221 3.424406 7.607192 1.095892 8.334553 2.184716 8.569653 7.708175 7.740201 4.319621 5.909601 4.554375 6.025634 7.109143 5.839132 2.454911 7.241785 4.355924 8.017017 0.000000 6.156702 4.635670 6.942733 4.915331 5.288537 5.885230 3.447672 5.981205 6.207771 3.920905 5.400109 7.104476 2.160207 7.607949 3.424224 8.334867 1.095945 8.570038 2.184395 6.551173 7.990293 5.907068 4.314576 6.169037 4.576001 5.379358 6.711262 7.240874 2.454804 8.018453 4.356009 9.255408 0.000000 4.911268 5.370921 8.772405 6.242776 6.840642 3.957934 6.211074 8.060051 3.453669 5.937715 4.670648 3.448010 7.617757 2.175035 7.156418 2.188018 8.576280 1.094474 8.388627 9.423032 9.881447 5.899545 7.153277 6.205936 7.294553 8.832966 7.873854 4.330341 8.093910 2.542503 7.217863 2.521356 9.625382 0.000000 4.910464 5.371399 8.868912 6.241448 6.832120 6.211653 3.958825 7.881568 5.937798 3.453762 4.670916 7.617594 3.448203 7.156734 2.175230 8.576106 2.188075 8.388507 1.094484 8.490915 10.077672 7.153705 5.895855 7.477421 6.138868 7.499895 8.545031 8.092540 4.330350 7.218981 2.543115 9.624878 2.521147 9.322818 0.000000 9.423910 5.758251 2.176688 4.777492 3.488482 6.770050 6.022755 2.789782 7.938617 7.298680 8.240858 6.934870 5.372542 9.051148 7.905212 8.183313 6.187613 9.176937 7.438562 1.120875 2.812380 5.423468 4.755227 3.995479 3.124661 2.610900 3.765672 6.278354 4.470759 9.942339 8.930483 8.518266 6.049537 10.158484 8.179040 0.000000 10.030287 6.464665 2.116446 5.540083 4.035120 7.185629 6.962178 3.415083 8.357235 8.160865 8.868985 7.068533 6.605125 9.270337 8.914820 8.131469 7.526189 9.188739 8.651664 1.104181 2.639815 6.016604 5.829207 4.058027 3.851881 3.770400 4.204088 6.346025 5.824489 10.189432 9.871760 8.289342 7.540180 10.063343 9.445873 1.800235 0.000000 8.297763 4.908001 2.131772 4.215239 2.724050 5.675513 5.290460 2.751755 6.755003 6.427240 7.157312 5.787326 5.001530 7.746089 7.168722 6.917647 5.932093 7.835650 6.972587 1.102799 3.402051 4.893943 4.577948 2.828566 2.242727 3.146340 3.759539 5.246040 4.358381 8.613700 8.106710 7.266009 6.077207 8.767726 7.797933 1.801261 1.780660 0.000000 10.765328 6.651107 2.181719 5.277424 4.277964 7.534717 7.292593 2.795609 8.909279 8.701316 9.498568 7.317378 6.806763 9.899257 9.523555 8.501406 7.843179 9.737673 9.164224 2.794830 1.120327 5.423976 5.186601 4.707596 4.606944 2.687298 2.989247 6.385270 5.786893 10.917060 10.583307 8.579666 7.754019 10.659830 10.000582 2.700314 3.071463 3.830374 0.000000 10.464597 6.344795 2.123518 4.962533 4.050964 6.938556 7.289638 2.676050 8.357507 8.656157 9.197441 6.403876 7.147330 9.152025 9.689424 7.424363 8.374278 8.761584 9.583743 3.400101 1.104772 4.785365 5.149706 4.152140 4.733505 3.154291 2.318565 5.364848 6.245584 10.221126 10.695929 7.316707 8.507497 9.589579 10.531491 3.827865 3.638861 4.231055 1.800183 0.000000 11.112220 7.140140 2.121388 5.889499 4.626705 7.778993 7.928028 3.400628 9.129640 9.258401 9.872098 7.345722 7.661460 9.950374 10.184666 8.354766 8.765966 9.624929 9.984391 2.670784 1.104418 5.972838 6.115680 4.644585 4.973687 3.813107 3.583159 6.384714 6.753725 10.979286 11.187405 8.283090 8.801570 10.449070 10.864482 3.148484 2.384338 3.645413 1.798781 1.786730 0.000000 C18H20N2O 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 0 0 0 0 260.2053999999998 AuxInfo=1/0/N:20,21,18,19,16,17,5,14,15,12,13,8,4,9,10,6,7,11,3,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:41O1NNCCC3C3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s2;s3s5;s6;s7;s1s9s10;s6;s7;s9;s10;s12;s13;s14s16;s15s17;s3;s3;s4;s4;s5;s5;s8;s8;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4044085 0.1997811 0.1405078 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= 13861 NPrTT= 70626 LenC2= 12103 LenP2D= 38412. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 5.44D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 240 241 241 241 241 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -881.103673014936 -880.475023227087 0.628649787849 -881.098869324702 -0.623846097616 -881.419093331074 -0.320224006372 -881.438203087562 -0.019109756488 -881.468955811579 -0.030752724017 -881.469801553882 -0.000845742303 -881.469848142932 -0.000046589050 -881.469869467201 -0.000021324269 -881.469744598517 0.000124868684 -881.469749094850 -0.000004496333 -881.469744474154 0.000004620695 -881.469750249176 -0.000005775021 -881.469750495599 -0.000000246423 -881.469750499525 -0.000000003926 -881.469750499745 -0.000000000220 -881.469750499773 -0.000000000028 -881.469750499824 -0.000000000051 -881.469750500 18 8.769590886298e+02 -5.212506326357e+03 1.872269328975e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 209548 IEndB= 209548 NGot= 402653184 MDV= 402523027 LenX= 402523027 LenY= 402460086 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652520 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 6.94D+02 1.91D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 3.65D+02 3.07D+00. 123 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 1.07D+00 9.56D-02. 123 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 5.53D-04 3.68D-03. 76 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 7.78D-08 2.16D-05. 11 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 8.04D-12 2.61D-07. 2 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 2.70D-15 5.52D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 581 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.945 1.577 290.033 -23.239 -0.716 116.437 517.589 -1.609 558.136 -82.578 -3.022 198.017 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5386.900S 2017-07-21T15:09:03.000+02:00 -18.72435 -14.06201 -13.99873 -9.96822 -9.96675 -9.96621 -9.95402 -9.93370 -9.91946 -9.91844 -9.91760 -9.91709 -9.91646 -9.91598 -9.91578 -9.91535 -9.91029 -9.90838 -9.90796 -9.90766 -9.90729 -0.92015 -0.90586 -0.84466 -0.78867 -0.77778 -0.73328 -0.70450 -0.70019 -0.68419 -0.66939 -0.64352 -0.63799 -0.59437 -0.58349 -0.57958 -0.54530 -0.53011 -0.52713 -0.50632 -0.49606 -0.47181 -0.44328 -0.43742 -0.43253 -0.42410 -0.41909 -0.41759 -0.40878 -0.39659 -0.39352 -0.38883 -0.38558 -0.37897 -0.36038 -0.35343 -0.35043 -0.34702 -0.34117 -0.33572 -0.33200 -0.32936 -0.32054 -0.31709 -0.31284 -0.31190 -0.30592 -0.29890 -0.28758 -0.23829 -0.23309 -0.22697 -0.18628 -0.18531 -0.16950 -0.08999 -0.05148 -0.04006 -0.02077 0.01859 0.04969 0.06043 0.08476 0.08887 0.09051 0.09399 0.09639 0.10283 0.10798 0.11182 0.12464 0.12930 0.13134 0.13802 0.14054 0.14196 0.14285 0.14663 0.15176 0.16120 0.16252 0.17249 0.17492 0.17937 0.18675 0.19086 0.20435 0.20640 0.20723 0.21493 0.21677 0.21982 0.23251 0.23538 0.23764 0.25010 0.25380 0.25797 0.26244 0.26694 0.27168 0.28378 0.28633 0.29553 0.29801 0.30263 0.30554 0.30873 0.31801 0.32520 0.33748 0.34107 0.34437 0.35248 0.35331 0.35646 0.36049 0.36158 0.36936 0.37085 0.37167 0.37842 0.38480 0.38984 0.39318 0.39598 0.40699 0.41180 0.41272 0.41650 0.42019 0.42739 0.43225 0.45056 0.45120 0.47414 0.47693 0.48269 0.49231 0.50283 0.50374 0.51273 0.53869 0.54648 0.55677 0.56806 0.58514 0.58984 0.59611 0.61857 0.62668 0.64131 0.64357 0.65430 0.66996 0.67606 0.68771 0.72428 0.73266 0.76846 0.77641 0.80248 0.81740 0.82244 0.84640 0.84776 0.85752 0.88891 0.89677 0.92350 0.92797 0.93530 0.94667 0.95886 0.97900 0.98125 0.99279 0.99641 1.00568 1.01538 1.02002 1.03142 1.04603 1.06427 1.07212 1.08889 1.09884 1.12302 1.13133 1.14069 1.15855 1.16528 1.17314 1.19795 1.20298 1.20671 1.21908 1.25720 1.26554 1.28385 1.31998 1.33556 1.35532 1.41347 1.47493 1.49128 1.51996 1.60187 1.71724 22.26124 22.43650 22.48828 22.51829 22.54673 22.56629 22.57197 22.58671 22.59393 22.60073 22.64561 22.66523 22.67729 22.68059 22.70440 22.73682 22.78077 22.78717 31.52123 31.54643 41.58217 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 38 39 40 41 O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.263471 -0.219067 -0.076472 -0.488232 -0.396111 0.236406 0.236667 -0.340580 0.155586 0.154738 0.051155 -0.332507 -0.338960 -0.355945 -0.355473 -0.250146 -0.248673 -0.262495 -0.263501 -0.627778 -0.615189 0.241544 0.236690 0.241162 0.240496 0.173007 0.211497 0.239962 0.239177 0.281583 0.281853 0.228350 0.227475 0.234780 0.234831 0.185740 0.223605 0.239142 0.188278 0.225355 0.225521 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N N C C C C C C C C C C C C C C C C C C -0.263471 -0.219067 -0.076472 -0.009998 0.085547 0.236406 0.236667 0.043924 0.155586 0.154738 0.051155 -0.092545 -0.099783 -0.074363 -0.073621 -0.021796 -0.021197 -0.027716 -0.028669 0.020709 0.023965 0.00000 2.55646452e+00 1.53558315e-01 -6.11294499e-01 2.53944623e+02 1.57673490e+00 2.90033438e+02 -2.32391136e+01 -7.15694342e-01 1.16437246e+02 -9.6064 -6.9074 -4.5401 -0.0003 0.0007 0.0008 21.8482 30.1666 34.4881 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.5667 30.0408 34.4365 66.2651 94.0425 111.3136 132.8571 147.3994 154.5606 176.1239 232.2429 243.3511 248.7895 267.0229 290.9790 323.0572 330.1217 363.0305 381.2410 409.4222 412.6516 425.8022 432.8126 466.5589 480.5886 520.6791 528.4009 570.9423 604.8009 625.7076 637.9968 668.6032 675.5488 732.3436 761.8245 763.5863 766.0249 779.2814 803.9197 820.8297 836.8682 864.5403 870.6899 896.5229 922.2930 965.9047 967.7015 1000.0246 1002.0874 1009.6675 1033.5387 1035.7984 1039.3209 1045.5032 1059.1412 1071.9720 1093.6445 1098.6403 1104.8654 1132.9963 1142.5069 1172.5637 1176.6397 1177.7636 1186.0660 1216.2776 1237.7653 1259.1257 1267.1865 1273.2289 1288.1521 1293.1084 1298.3951 1310.5224 1355.0854 1368.7892 1380.9102 1392.8095 1398.7402 1420.5052 1441.7371 1444.5163 1459.6821 1461.8027 1463.7559 1474.8795 1477.0675 1479.7409 1481.9214 1485.3061 1489.7695 1520.7855 1540.8496 1563.5583 1590.9262 1612.7816 1627.1003 2802.0173 2844.7970 2861.0287 2992.6665 3002.4799 3020.7293 3022.2324 3033.7113 3052.9369 3077.0797 3079.8743 3090.2708 3132.0530 3133.1227 3147.9540 3148.2002 3164.2636 3164.7896 3174.2388 3175.5667 3.1208 3.9376 4.4462 5.1778 2.9895 2.8512 3.6058 2.3650 4.3083 4.6066 1.1604 4.6468 1.2198 3.4590 3.0948 7.0206 2.4226 4.0566 5.5704 2.6291 3.5903 2.4545 6.6435 3.2297 3.0968 3.5332 5.5513 4.0393 5.5471 5.5342 5.6545 3.3748 5.4458 3.3470 1.3191 1.5059 1.2808 4.7254 2.6252 4.3791 1.8883 1.4094 1.7360 2.1045 6.5096 1.3510 1.3678 1.3272 1.3465 3.3905 1.5489 3.4655 2.4248 1.9714 3.9543 2.0990 1.3772 1.7159 1.8654 2.0581 1.5882 1.5907 1.8041 1.1515 1.1952 1.8117 1.4318 2.0704 2.6940 1.6307 1.4846 1.8808 1.2613 1.9879 1.3317 1.8794 1.3962 11.1030 10.8992 1.1442 2.5138 1.1749 2.3729 1.0609 1.0566 1.0688 3.8145 1.0643 1.5148 1.4205 1.1145 1.0901 10.1057 6.5743 7.7968 6.3287 6.8143 1.0705 1.0574 1.0571 1.0835 1.0614 1.0723 1.0603 1.0717 1.1008 1.1044 1.1012 1.1005 1.0863 1.0862 1.0896 1.0896 1.0950 1.0954 1.0979 1.0976 0.0009 0.0021 0.0031 0.0134 0.0156 0.0208 0.0375 0.0303 0.0606 0.0842 0.0369 0.1621 0.0445 0.1453 0.1544 0.4317 0.1556 0.3150 0.4770 0.2597 0.3602 0.2622 0.7332 0.4142 0.4214 0.5644 0.9132 0.7758 1.1955 1.2766 1.3561 0.8889 1.4643 1.0576 0.4511 0.5173 0.4428 1.6907 0.9996 1.7384 0.7792 0.6207 0.7754 0.9966 3.2624 0.7426 0.7547 0.7820 0.7967 2.0364 0.9748 2.1906 1.5432 1.2696 2.6135 1.4211 0.9705 1.2203 1.3416 1.5566 1.2214 1.2886 1.4717 0.9411 0.9906 1.5791 1.2925 1.9340 2.5488 1.5575 1.4515 1.8530 1.2528 2.0115 1.4407 2.0747 1.5686 12.6903 12.5637 1.3604 3.0786 1.4444 2.9789 1.3357 1.3338 1.3699 4.9032 1.3731 1.9600 1.8464 1.4573 1.4854 14.1363 9.4695 11.6270 9.6987 10.6292 4.9518 5.0419 5.0982 5.7176 5.6374 5.7647 5.7060 5.8112 6.0447 6.1609 6.1546 6.1922 6.2787 6.2824 6.3616 6.3628 6.4599 6.4641 6.5174 6.5214 0.2163 0.3112 1.9415 2.0432 0.5009 0.6410 0.5546 0.6515 0.2635 0.0436 1.1804 0.0077 0.1038 2.9572 2.8739 11.6104 6.2958 5.6496 5.1138 0.8952 1.6053 0.3861 2.4888 0.0105 12.6857 0.1024 5.3596 5.5295 0.5389 0.7215 4.6127 27.1858 4.4364 0.0731 8.6724 98.5175 53.2194 6.2611 1.6232 19.3734 4.2392 0.6261 0.9014 0.3859 21.0209 0.2538 2.5411 0.0822 1.7222 19.8608 14.2915 12.6426 1.2910 24.6077 4.1878 23.2224 5.8261 7.5906 11.1369 8.6092 4.0983 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