Gaussian 09 GINC-KIMIK2023 CBGUSER 000244498 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 212.15929999999992 0 1 AuxInfo=1/0/N:13,14,9,10,17,16,15,12,11,7,8,6,4,5,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3/rA:43OOCCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s1s2;s5;s2s3;s4;s3;s3;s6;s6;s8;s8;s11;s12;s15s16;s4;s5;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s15;s15;s13;s13;s13;s14;s14;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7304.inp" -scrdir="/scratch/" chk=000244498.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000244498 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 16 16 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 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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 R44 1 1 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 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 17 4 5 5 7 4 7 9 10 8 18 6 19 11 12 20 21 22 13 14 23 24 25 26 27 28 29 15 30 31 16 32 33 36 37 38 39 40 41 17 34 35 17 42 43 1.4584 1.4307 1.437 1.4396 1.5609 1.5556 1.5341 1.531 1.5502 1.1108 1.5388 1.1059 1.5385 1.5405 1.1197 1.1025 1.1043 1.5307 1.5348 1.1191 1.0956 1.0942 1.1016 1.0941 1.1024 1.0938 1.5358 1.106 1.1075 1.499 1.1108 1.1099 1.0951 1.0961 1.1 1.094 1.0939 1.1002 1.5008 1.1081 1.1111 1.3371 1.0888 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 4 5 4 4 4 7 7 9 1 1 1 3 3 8 1 1 1 2 2 6 5 5 5 11 11 12 2 2 2 3 3 21 4 4 4 13 13 14 3 3 3 24 24 25 3 3 3 27 27 28 6 6 6 15 15 30 6 6 6 16 16 32 8 8 8 36 36 37 8 8 8 39 39 40 11 11 11 17 17 34 12 12 17 15 15 16 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 5 7 7 9 10 9 10 10 3 8 18 8 18 18 2 6 19 6 19 19 11 12 20 12 20 20 3 21 22 21 22 22 13 14 23 14 23 23 24 25 26 25 26 26 27 28 29 28 29 29 15 30 31 30 31 31 16 32 33 32 33 33 36 37 38 37 38 38 39 40 41 40 41 41 17 34 35 34 35 35 17 42 42 16 43 43 114.9712 113.3546 107.0732 111.294 111.0568 107.32 109.0787 110.8489 107.7477 102.1046 107.9728 117.4604 110.1913 110.6631 108.6062 105.8992 110.211 105.9617 109.7801 116.0644 110.219 110.1089 107.7831 110.7605 109.012 108.8884 111.4146 108.8594 102.124 112.2126 112.114 109.6246 111.8062 109.6712 108.0209 109.8889 109.2311 108.1318 111.3731 112.3869 111.0148 107.7438 106.7844 107.2677 112.1176 109.5269 112.0165 107.7562 107.7403 107.4852 110.2887 110.1617 109.6699 109.7537 110.4195 106.478 111.9911 108.9678 110.5544 110.7192 108.875 105.5405 111.9434 110.771 111.7028 107.1717 107.7054 107.3092 112.0655 111.2827 110.4272 107.8585 107.2942 107.7191 112.6698 109.58 109.7949 110.0634 108.6325 105.8703 123.4801 114.8149 121.6996 123.4003 114.923 121.6689 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 5 5 5 4 4 4 7 7 7 5 5 5 7 7 7 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 4 4 4 7 7 7 10 10 10 4 4 4 7 7 7 9 9 9 1 1 1 3 3 3 18 18 18 1 1 1 2 2 2 19 19 19 5 5 5 12 12 12 20 20 20 5 5 5 11 11 11 20 20 20 4 4 4 14 14 14 23 23 23 4 4 4 13 13 13 23 23 23 6 6 6 30 30 30 31 31 31 6 6 32 32 33 33 11 11 34 34 35 35 12 12 42 42 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 4 4 4 5 5 5 5 5 5 7 7 7 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 3 8 18 2 6 19 1 6 19 3 21 22 1 8 18 1 8 18 1 8 18 2 21 22 2 21 22 2 21 22 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 13 14 23 13 14 23 13 14 23 11 12 20 11 12 20 11 12 20 15 30 31 15 30 31 15 30 31 16 32 33 16 32 33 16 32 33 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 17 34 35 17 34 35 17 34 35 17 42 17 42 17 42 16 43 16 43 16 43 15 43 15 43 -60.3438 175.3352 58.6568 60.8209 174.2489 -59.4735 -57.8611 -171.248 62.7002 57.4944 -66.7748 177.3517 53.5887 168.0742 -63.9858 170.5867 -74.9277 53.0122 -65.4006 49.0849 177.0249 -54.0122 68.3454 -167.7705 -173.5974 -51.2398 72.6443 66.248 -171.3944 -47.5103 -174.3237 -53.3166 66.8252 -57.4761 63.531 -176.3272 61.5459 -177.447 -57.3052 -62.7275 56.8378 175.9995 179.4947 -60.9401 58.2217 61.5381 -178.8966 -59.7349 -173.7373 -51.5862 66.049 68.6948 -169.154 -51.5189 -59.0188 63.1324 -179.2325 65.1238 -172.3894 -53.7386 -179.6288 -57.1419 61.5089 -57.5063 64.9806 -176.3686 -177.6047 61.0903 -55.7905 60.2925 -61.0125 -177.8932 -59.4957 179.1994 62.3186 -167.7676 69.3949 -46.1641 -45.6005 -168.438 76.003 74.2616 -48.5759 -164.1348 58.8596 178.4126 -62.0201 -63.1666 56.3863 175.9536 178.3628 -62.0842 57.4831 -64.7256 174.4089 54.83 58.5621 -62.3034 178.1177 177.7085 56.843 -62.7358 -44.282 -167.1816 76.938 77.2655 -45.6342 -161.5145 -165.6515 71.4489 -44.4315 16.797 -164.0337 138.6361 -42.1946 -105.7665 73.4028 15.685 -165.3182 138.3139 -42.6893 -106.1948 72.802 -1.5329 179.536 179.3533 0.4222 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 258 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 43 43 43 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= 11935 NPrTT= 59088 LenC2= 10995 LenP2D= 35498. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.52D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.00259 0.00309 0.00331 0.00352 0.00427 0.00504 0.00559 0.00638 0.01174 0.01258 0.01348 0.01812 0.02073 0.02955 0.03034 0.03300 0.03448 0.03832 0.03915 0.04160 0.04384 0.04449 0.04685 0.04853 0.04995 0.05190 0.05273 0.05279 0.05311 0.05406 0.05482 0.05500 0.05560 0.05581 0.05606 0.05649 0.05672 0.05736 0.05752 0.05937 0.06427 0.07135 0.07940 0.08126 0.08742 0.09364 0.09373 0.09850 0.09958 0.10379 0.11752 0.11841 0.12443 0.14738 0.15080 0.15284 0.15349 0.15541 0.15752 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16009 0.16017 0.16055 0.16406 0.16862 0.17532 0.18677 0.19463 0.19525 0.19913 0.21948 0.24482 0.26270 0.27518 0.27754 0.27872 0.28168 0.28614 0.29029 0.29276 0.29532 0.30699 0.31524 0.31628 0.31704 0.31896 0.32412 0.32481 0.32524 0.32611 0.32658 0.32799 0.32879 0.32898 0.33032 0.33212 0.33394 0.33467 0.33607 0.33813 0.34029 0.34135 0.34183 0.34290 0.34319 0.34348 0.34362 0.34406 0.34951 0.34991 0.35518 0.36903 0.38859 0.39101 0.41242 0.55133 RFO step: Lambda=-1.13145349D-07. 1 2 3 0.00176722 0.00000159 0.00000000 0.00000113 0.00000015 0.00000015 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 R44 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 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 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 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 2.82438 2.75011 2.76422 2.77616 2.97202 2.95375 2.93385 2.92210 2.93417 2.11450 2.89040 2.11941 2.92556 2.92886 2.09416 2.10775 2.08480 2.92368 2.92995 2.09438 2.09315 2.09227 2.07968 2.08815 2.08474 2.09086 2.92331 2.09706 2.08703 2.86834 2.08952 2.10245 2.09110 2.08937 2.08450 2.09406 2.08936 2.08227 2.87110 2.09494 2.09971 2.56940 2.07744 2.07739 1.97485 1.90278 1.86115 1.96486 1.94472 1.82956 1.91385 1.94375 1.89722 1.80257 1.88434 2.09014 1.87755 1.90303 1.92315 1.90054 1.89724 1.89960 1.88673 1.95666 1.94505 1.93395 1.86419 1.92774 1.89360 1.89719 1.98391 1.90378 1.84145 1.90788 1.92268 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0.00055 0.00059 0.00062 -0.00048 -0.00056 -0.00057 -0.00044 -0.00051 -0.00052 -0.00037 -0.00045 -0.00046 -0.00055 -0.00060 -0.00053 -0.00059 -0.00058 -0.00064 0.00056 0.00071 0.00060 0.00075 0.00069 0.00084 -0.00002 -0.00017 0.00004 -0.00011 2.82452 2.74999 2.76423 2.77610 2.97194 2.95371 2.93377 2.92203 2.93415 2.11445 2.89050 2.11935 2.92546 2.92882 2.09423 2.10769 2.08483 2.92358 2.92984 2.09434 2.09314 2.09220 2.07968 2.08809 2.08471 2.09088 2.92324 2.09704 2.08705 2.86826 2.08953 2.10246 2.09115 2.08944 2.08437 2.09397 2.08941 2.08225 2.87108 2.09492 2.09972 2.56934 2.07741 2.07735 1.97480 1.90272 1.86097 1.96493 1.94497 1.82952 1.91388 1.94361 1.89711 1.80234 1.88417 2.09075 1.87745 1.90296 1.92325 1.90057 1.89723 1.89941 1.88673 1.95672 1.94514 1.93385 1.86407 1.92785 1.89355 1.89724 1.98404 1.90376 1.84135 1.90786 1.92269 1.90195 2.00556 1.90905 1.85743 1.90911 1.89579 1.88272 1.91692 1.94735 1.96364 1.87698 1.87076 1.88453 1.94553 1.92599 1.92727 1.89475 1.87920 1.88947 1.93296 1.90280 1.91800 1.90556 1.92866 1.87471 1.95523 1.91117 1.91621 1.92538 1.91218 1.84018 1.94726 1.90714 1.96764 1.87570 1.88932 1.87313 1.93089 1.92782 1.93706 1.87957 1.89146 1.89549 1.95469 1.91865 1.91832 1.91396 1.91034 1.84468 2.15745 2.03935 2.08636 2.14715 2.04853 2.08751 -1.02781 3.01750 1.00378 1.09589 -3.10516 -0.96878 -1.05278 -3.13562 1.01833 1.03394 -1.09988 -3.14072 0.90946 2.97284 -1.12645 2.90641 -1.31340 0.87050 -1.17849 0.88488 3.06878 -0.96249 1.16906 -3.02471 -3.04949 -0.91794 1.17147 1.14549 -3.00615 -0.91673 -2.84105 -0.76140 1.35987 -0.82508 1.25457 -2.90735 1.24312 -2.96041 -0.83915 -1.11979 0.98703 3.07532 3.10708 -1.06929 1.01901 1.09021 -3.08616 -0.99786 3.05474 -1.07375 0.95583 0.94355 3.09824 -1.15537 -1.22821 0.92649 2.95606 1.06279 -3.06610 -1.00254 -3.12346 -0.96916 1.09439 -1.03728 1.11702 -3.10261 -3.04820 1.13798 -0.91237 1.07728 -1.01973 -3.07008 -1.00064 -3.09765 1.13518 -2.94261 1.19861 -0.81392 -0.77839 -2.92036 1.35031 1.29729 -0.84467 -2.85720 0.90632 2.97798 -1.22401 -1.24835 0.82331 2.90451 2.98396 -1.22756 0.85363 -1.17805 3.02567 0.92230 1.03262 -1.04684 3.13297 3.09169 1.01223 -1.09114 -0.79354 -2.92584 1.33391 1.30182 -0.83048 -2.85392 -2.92314 1.22775 -0.79569 0.24077 -2.89291 2.37466 -0.75902 -1.89022 1.25928 0.25249 -2.88819 2.38747 -0.75321 -1.87953 1.26298 0.03033 -3.11220 -3.11937 0.02129 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000013 0.008666 0.001767 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.472580e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 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 17 4 5 5 7 4 7 9 10 8 18 6 19 11 12 20 21 22 13 14 23 24 25 26 27 28 29 15 30 31 16 32 33 36 37 38 39 40 41 17 34 35 17 42 43 1.4946 1.4553 1.4628 1.4691 1.5727 1.5631 1.5525 1.5463 1.5527 1.1189 1.5295 1.1215 1.5481 1.5499 1.1082 1.1154 1.1032 1.5471 1.5505 1.1083 1.1076 1.1072 1.1005 1.105 1.1032 1.1064 1.547 1.1097 1.1044 1.5179 1.1057 1.1126 1.1066 1.1056 1.1031 1.1081 1.1056 1.1019 1.5193 1.1086 1.1111 1.3597 1.0993 1.0993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 4 5 4 4 4 7 7 9 1 1 1 3 3 8 1 1 1 2 2 6 5 5 5 11 11 12 2 2 2 3 3 21 4 4 4 13 13 14 3 3 3 24 24 25 3 3 3 27 27 28 6 6 6 15 15 30 6 6 6 16 16 32 8 8 8 36 36 37 8 8 8 39 39 40 11 11 11 17 17 34 12 12 17 15 15 16 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 5 7 7 9 10 9 10 10 3 8 18 8 18 18 2 6 19 6 19 19 11 12 20 12 20 20 3 21 22 21 22 22 13 14 23 14 23 23 24 25 26 25 26 26 27 28 29 28 29 29 15 30 31 30 31 31 16 32 33 32 33 33 36 37 38 37 38 38 39 40 41 40 41 41 17 34 35 34 35 35 17 42 42 16 43 43 113.1504 109.0215 106.6361 112.5783 111.4243 104.8262 109.6552 111.3687 108.7027 103.2795 107.9647 119.7563 107.5756 109.0358 110.1886 108.8931 108.7037 108.8389 108.1014 112.1082 111.4431 110.8069 106.8102 110.4511 108.4951 108.7012 113.6698 109.0787 105.5074 109.3134 110.1614 108.9733 114.8944 109.386 106.4161 109.3983 108.6237 107.8717 109.8399 111.5664 112.5153 107.5417 107.1901 107.967 111.4732 110.3451 110.4294 108.5677 107.6727 108.2477 110.7578 109.0173 109.8948 109.1794 110.5034 107.4108 112.0222 109.5048 109.7877 110.3148 109.567 105.4344 111.5847 109.2782 112.7152 107.4685 108.2492 107.3252 110.6384 110.4506 110.9808 107.6925 108.369 108.6103 111.9966 109.9302 109.9165 109.6578 109.4547 105.6895 123.6108 116.8523 119.5353 123.0259 117.3719 119.6022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 5 5 5 4 4 4 7 7 7 5 5 5 7 7 7 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 4 4 4 7 7 7 10 10 10 4 4 4 7 7 7 9 9 9 1 1 1 3 3 3 18 18 18 1 1 1 2 2 2 19 19 19 5 5 5 12 12 12 20 20 20 5 5 5 11 11 11 20 20 20 4 4 4 14 14 14 23 23 23 4 4 4 13 13 13 23 23 23 6 6 6 30 30 30 31 31 31 6 6 32 32 33 33 11 11 34 34 35 35 12 12 42 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 4 4 4 5 5 5 5 5 5 7 7 7 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 3 8 18 2 6 19 1 6 19 3 21 22 1 8 18 1 8 18 1 8 18 2 21 22 2 21 22 2 21 22 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 13 14 23 13 14 23 13 14 23 11 12 20 11 12 20 11 12 20 15 30 31 15 30 31 15 30 31 16 32 33 16 32 33 16 32 33 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 17 34 35 17 34 35 17 34 35 17 42 17 42 17 42 16 43 16 43 16 43 15 43 15 -58.8731 172.9367 57.5441 62.7915 -177.9021 -55.5016 -60.3344 -179.6738 58.3282 59.244 -63.0124 -179.9478 52.0886 170.3098 -64.5781 166.5123 -75.2665 49.8455 -67.5387 50.6825 175.7945 -55.1297 66.997 -173.2886 -174.708 -52.5813 67.1332 65.6367 -172.2367 -52.5222 -162.8088 -43.6554 77.8716 -47.2903 71.863 -166.61 71.2123 -169.6344 -48.1074 -64.3055 56.4121 176.0484 177.8729 -61.4095 58.2268 62.3083 -176.9741 -57.3378 175.0739 -61.4591 54.8255 54.1143 177.5813 -66.1341 -70.3017 53.1653 169.4499 60.9806 -175.5952 -57.3584 -178.8753 -55.4511 62.7858 -59.3415 64.0827 -177.6804 -174.6481 65.2028 -52.2692 61.7255 -58.4236 -175.8956 -57.3249 -177.474 65.0541 -168.6202 68.6572 -46.6513 -44.6267 -167.3493 77.3422 74.2984 -48.4242 -163.7327 51.7834 170.493 -70.2693 -71.6771 47.0325 166.2702 170.8067 -70.4837 48.754 -67.5343 173.3193 52.8032 59.1217 -60.0247 179.4592 177.1092 57.9627 -62.5534 -45.4387 -167.6063 76.4603 74.6136 -47.554 -163.4874 -167.4621 70.3704 -45.5631 13.8266 -165.7172 136.0886 -43.4552 -108.2684 72.1878 14.4343 -165.5217 136.7574 -43.1987 -107.7287 72.3152 1.7389 -178.306 -178.7289 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 212.15929999999992 AuxInfo=1/0/N:13,14,9,10,17,16,15,12,11,7,8,6,4,5,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3/rA:43OOCCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s1s2;s5;s2s3;s4;s3;s3;s6;s6;s8;s8;s11;s12;s15s16;s4;s5;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s15;s15;s13;s13;s13;s14;s14;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328887 0.000000 2.439471 2.475358 0.000000 1.458379 2.849761 1.560885 0.000000 1.430658 1.437019 2.902800 2.436245 0.000000 2.370874 2.376823 4.221595 3.731238 1.538844 0.000000 2.783997 1.439566 1.555575 2.506373 2.403645 3.702694 0.000000 2.340513 4.232463 2.659117 1.550161 3.687482 4.677701 3.946124 0.000000 3.802176 3.779310 1.534144 2.555229 4.254755 5.674995 2.488846 3.307220 0.000000 2.974757 2.998727 1.531027 2.549050 3.586911 4.506543 2.514121 3.056849 2.523798 0.000000 2.893078 3.749908 5.191920 4.273306 2.524140 1.538451 4.916873 4.903223 6.579746 5.564144 0.000000 3.739625 2.811080 5.149647 4.941501 2.524090 1.540452 4.201265 6.078910 6.515191 5.477803 2.533754 0.000000 3.736385 5.327532 3.250389 2.551259 4.952918 6.106472 4.675655 1.530703 3.163285 3.753945 6.347336 7.435510 0.000000 2.681520 4.952907 3.962846 2.522012 3.991775 4.685439 4.983517 1.534840 4.704930 4.405127 4.411753 6.163278 2.509441 0.000000 4.259125 4.899229 6.519577 5.692095 3.884790 2.522711 6.199137 6.189691 7.970666 6.665140 1.535798 2.990340 7.679230 5.611316 0.000000 4.889064 4.260533 6.539434 6.218395 3.855760 2.519762 5.675914 7.190294 7.953063 6.723426 2.865387 1.498960 8.623802 7.066448 2.499918 0.000000 5.078318 5.037999 7.068584 6.501274 4.333031 2.854674 6.445107 7.235774 8.528061 7.193608 2.527440 2.499172 8.721551 6.859611 1.500837 1.337066 0.000000 2.088185 3.231777 2.206163 1.110811 2.675327 4.088058 2.775429 2.202758 2.755727 3.510757 4.472839 5.157625 2.807691 2.803034 5.983725 6.462769 6.773521 0.000000 2.088760 2.088914 3.315212 2.707044 1.105874 2.255315 2.691026 4.035208 4.401290 4.337644 2.839991 2.896312 5.121808 4.203546 4.286680 4.210808 4.708916 2.468693 0.000000 2.541621 2.611570 4.227509 3.901462 2.161971 1.119658 3.908658 4.644869 5.753919 4.118445 2.177786 2.177921 6.120457 4.773343 2.753250 2.885773 3.105582 4.522919 3.136694 0.000000 3.254421 2.077035 2.220854 2.837655 2.709182 4.115530 1.102549 4.348781 2.686192 3.488689 5.177399 4.467524 4.913897 5.257267 6.543927 5.964419 6.767551 2.654792 2.526959 4.573740 0.000000 3.732375 1.989854 2.220934 3.487020 3.282466 4.355769 1.104272 4.811084 2.862325 2.692563 5.719153 4.617085 5.451295 5.957298 6.872502 6.051137 6.946515 3.836404 3.653179 4.410054 1.803567 0.000000 2.604490 4.345098 2.839129 2.174551 3.974270 4.743405 4.176271 1.119077 3.646212 2.630195 5.083318 6.167774 2.173436 2.162665 6.200308 7.202282 7.220310 3.108238 4.576996 4.443315 4.817286 4.875858 0.000000 4.606633 4.090382 2.186122 3.515745 4.867199 6.228569 2.713018 4.312119 1.095626 2.799855 7.296431 6.895014 4.159432 5.747974 8.630884 8.349503 9.045889 3.753613 5.059778 6.246362 2.952593 2.647659 4.492794 0.000000 4.071602 4.078037 2.197656 2.778433 4.389479 5.903689 2.777959 3.641428 1.094246 3.491734 6.693641 6.674039 3.362464 4.838773 8.161877 8.135181 8.721757 2.520891 4.256583 6.177842 2.522104 3.302249 4.250318 1.768762 0.000000 4.217394 4.635397 2.186175 2.868048 4.956457 6.316217 3.469019 3.069280 1.101640 2.763385 7.093738 7.312674 2.521881 4.524017 8.465511 8.699723 9.158782 3.168566 5.162280 6.298428 3.739446 3.843516 3.333791 1.763830 1.768230 0.000000 3.435221 3.994675 2.191441 2.839894 4.352645 5.228811 3.489716 2.763593 2.809394 1.094081 6.095703 6.352654 3.238881 4.164880 7.173059 7.529511 7.859252 3.837231 5.078234 4.775908 4.365017 3.731201 2.113740 3.190004 3.808769 2.599542 0.000000 2.601105 2.658924 2.165115 2.756599 3.139848 3.731327 2.748695 3.270653 3.477694 1.102431 4.814362 4.735905 4.318491 4.348976 5.768883 5.860245 6.268413 3.789037 4.084925 3.165699 3.797577 2.974734 2.708821 3.799047 4.334284 3.780819 1.774272 0.000000 3.934109 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13231 0.85935 0.93614 0.93124 0.97449 1.20976 1.26027 0.17536 0.38770 0.41061 1.13231 0.85938 0.94053 0.90029 1.06691 1.08695 1.29216 0.27247 0.24667 0.42814 1.17433 0.81399 0.72800 0.46148 0.86132 0.85733 0.87024 -0.02730 0.01383 -0.09150 1.17449 0.81388 0.74127 0.58413 0.71468 0.90387 0.91705 -0.01587 0.04910 0.15643 1.17454 0.81390 0.76404 0.52753 0.86495 0.70525 0.92552 0.04832 0.01817 0.22529 1.17430 0.81402 0.72421 0.57661 0.85221 0.87203 0.90297 0.01032 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AuxInfo=1/0/N:13,14,9,10,17,16,15,12,11,7,8,6,4,5,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3/rA:43OOCCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s1s2;s5;s2s3;s4;s3;s3;s6;s6;s8;s8;s11;s12;s15s16;s4;s5;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s15;s15;s13;s13;s13;s14;s14;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.393088 0.000000 2.492941 2.538718 0.000000 1.494596 2.922137 1.572727 0.000000 1.455297 1.462760 2.925592 2.462103 0.000000 2.428764 2.433939 4.329415 3.794700 1.529535 0.000000 2.808730 1.469082 1.563057 2.514792 2.387181 3.738577 0.000000 2.389729 4.330546 2.703386 1.552698 3.736392 4.798615 3.978518 0.000000 3.875344 3.819356 1.552525 2.599762 4.261873 5.746965 2.468888 3.395499 0.000000 3.060508 3.075564 1.546310 2.577046 3.658636 4.743124 2.541686 3.144463 2.559468 0.000000 2.938602 3.817825 5.267880 4.305816 2.543136 1.548139 4.930062 4.986154 6.615779 5.780228 0.000000 3.805524 2.873244 5.247241 4.995565 2.534917 1.549888 4.235230 6.187686 6.546596 5.719351 2.544731 0.000000 3.826462 5.422472 3.239557 2.612844 5.048771 6.252696 4.702467 1.547143 3.222908 3.659070 6.487689 7.565846 0.000000 2.834311 5.119914 4.012989 2.532386 4.119949 4.906163 5.019695 1.550461 4.708924 4.588074 4.600823 6.346612 2.528044 0.000000 4.311497 4.979816 6.641163 5.750482 3.907956 2.547033 6.249285 6.309975 8.056607 6.950833 1.546950 3.028196 7.843254 5.851938 0.000000 4.969221 4.343163 6.675634 6.292639 3.880338 2.543674 5.738670 7.330462 8.021998 7.036218 2.873014 1.517861 8.785901 7.289651 2.531561 0.000000 5.154236 5.128341 7.213111 6.579452 4.366210 2.884255 6.514742 7.380157 8.619985 7.515670 2.542050 2.537207 8.897810 7.106625 1.519321 1.359669 0.000000 2.125435 3.287612 2.188217 1.118945 2.685488 4.078722 2.751331 2.190030 2.739386 3.521419 4.428526 5.123133 2.947366 2.705379 5.958003 6.432586 6.754266 0.000000 2.102984 2.101656 3.252163 2.671247 1.121542 2.211010 2.599010 4.014533 4.291389 4.339123 2.822661 2.850211 5.187755 4.216990 4.281500 4.178165 4.702539 2.404276 0.000000 2.614136 2.663086 4.428263 4.031367 2.132588 1.108179 4.008377 4.858174 5.947155 4.466500 2.171005 2.175230 6.329429 5.105751 2.747347 2.899098 3.105781 4.578750 3.093596 0.000000 3.232151 2.115055 2.200093 2.795345 2.653017 4.056133 1.115374 4.308785 2.620286 3.504097 5.076218 4.401494 4.930150 5.157265 6.475040 5.909286 6.716576 2.562449 2.365915 4.583864 0.000000 3.793941 2.059603 2.202034 3.488866 3.317204 4.491562 1.103229 4.847062 2.755967 2.725124 5.822239 4.764844 5.414377 6.015603 7.036809 6.245331 7.144978 3.785046 3.591856 4.628319 1.805913 0.000000 2.518957 4.411678 2.970469 2.147525 3.932489 4.784761 4.253460 1.108300 3.889315 2.847103 5.052156 6.230691 2.171903 2.164937 6.211847 7.293307 7.286549 3.071949 4.482070 4.589965 4.823571 5.007245 0.000000 4.634301 4.012807 2.191915 3.535222 4.773854 6.216449 2.579650 4.442334 1.107646 2.898661 7.256263 6.813823 4.272812 5.783064 8.651465 8.317750 9.054521 3.675316 4.821559 6.386969 2.752431 2.410184 4.822062 0.000000 4.083973 4.149985 2.213564 2.752476 4.372455 5.901147 2.818130 3.595402 1.107180 3.523646 6.618990 6.646044 3.368176 4.643348 8.126340 8.117006 8.705984 2.427517 4.117370 6.289096 2.513230 3.281791 4.342353 1.786611 0.000000 4.398422 4.707436 2.220364 3.027708 5.053831 6.495472 3.455574 3.311879 1.100521 2.755060 7.270953 7.432278 2.699523 4.699163 8.693227 8.871731 9.374489 3.295621 5.161353 6.594152 3.700359 3.698177 3.731793 1.777231 1.785698 0.000000 3.547231 4.091208 2.205237 2.876185 4.449738 5.505807 3.518905 2.872790 2.845827 1.104999 6.359779 6.627627 3.084692 4.378312 7.518947 7.889232 8.238239 3.854057 5.097464 5.180369 4.367875 3.752469 2.426980 3.339597 3.807900 2.600269 0.000000 2.700333 2.756531 2.189588 2.794550 3.252485 4.042962 2.794538 3.358743 3.517792 1.103195 5.110766 5.064229 4.233955 4.604048 6.132992 6.264967 6.676491 3.826573 4.151567 3.577161 3.839043 3.057294 2.838391 3.867774 4.372430 3.801522 1.792875 0.000000 4.018556 3.431677 2.193092 3.540090 4.351397 5.402066 2.770840 4.202442 2.790763 1.106434 6.596297 6.160415 4.527637 5.670520 7.716663 7.500603 8.118445 4.360012 5.001994 5.096805 3.755480 2.492549 3.924544 2.693236 3.848242 3.010528 1.785367 1.790432 0.000000 3.391983 4.140248 5.554706 4.541502 2.823146 2.178953 5.106481 5.319973 6.746801 6.319516 1.109717 2.760945 6.729435 4.810161 2.180018 3.108573 2.907379 4.384447 2.646910 3.085717 5.007248 6.043451 5.598692 7.389137 6.570865 7.466860 6.926818 5.792899 7.121091 0.000000 2.538906 4.098426 5.019333 3.842395 2.731612 2.186346 5.018501 4.216656 6.345050 5.477884 1.104409 3.503506 5.726819 3.665198 2.193080 3.933689 3.487667 4.046908 3.070768 2.537764 5.220575 5.982351 4.256117 7.110783 6.366269 6.859938 5.884336 4.849146 6.411925 1.784554 0.000000 4.131234 2.600106 5.125174 5.202500 2.847679 2.183845 3.971545 6.471205 6.401363 5.435136 3.491767 1.105725 7.774929 6.870838 3.937559 2.166077 3.330926 5.441590 3.316209 2.430838 4.284937 4.257844 6.432682 6.505962 6.627254 7.307374 6.424819 4.780501 5.692368 3.813190 4.338080 0.000000 4.069797 3.047857 5.312648 5.050771 2.680573 2.192593 4.172277 6.352888 6.435179 6.051804 2.936483 1.112566 7.638410 6.463411 3.637977 2.161675 3.179851 4.940022 2.540597 3.084535 4.053196 4.739153 6.581613 6.680534 6.365387 7.394362 6.981331 5.569671 6.476088 2.721775 3.886450 1.765000 0.000000 5.018176 5.913536 7.426058 6.380957 4.720675 3.499623 7.102202 6.813202 8.779878 7.826009 2.188882 3.942584 8.315659 6.117170 1.108595 3.325301 2.161141 6.475864 4.921840 3.804661 7.225208 7.954424 6.790133 9.442905 8.754562 9.387341 8.326864 7.055694 8.650850 2.439615 2.603029 4.927746 4.362400 0.000000 4.426763 5.245983 6.758363 5.900389 4.273012 2.932618 6.526554 6.281319 8.240842 6.830547 2.190590 3.629336 7.825814 5.882290 1.111117 3.169187 2.160423 6.292656 4.864826 2.701374 6.916916 7.267572 5.995391 8.848590 8.437003 8.782113 7.310281 5.917449 7.604436 3.087659 2.448447 4.346515 4.429696 1.769116 0.000000 4.199415 5.624423 3.442759 2.837270 5.237811 6.551378 4.749244 2.208562 3.067490 4.230626 6.757141 7.758360 1.106562 2.889330 8.198890 9.028551 9.206878 2.747579 5.143268 6.798267 4.729876 5.482986 3.102100 4.120734 2.860935 2.639938 3.835064 4.903815 5.009913 6.822653 6.069113 8.004055 7.671009 8.620384 8.321572 0.000000 4.567705 6.383159 4.297174 3.543382 5.891134 6.967406 5.764208 2.178447 4.305956 4.545823 7.027141 8.361018 1.105649 2.652993 8.297987 9.489623 9.467971 3.865068 6.052695 6.991750 6.003036 6.486556 2.568108 5.333287 4.425834 3.681950 3.822927 5.019829 5.428019 7.297047 6.150442 8.633879 8.479770 8.679592 8.204613 1.783666 0.000000 4.239660 5.473837 3.072995 2.991809 5.385191 6.631120 4.620193 2.220008 2.861178 3.182747 7.080029 7.882264 1.103071 3.500794 8.413581 9.162442 9.374019 3.499051 5.635254 6.597665 4.988472 5.132810 2.478780 3.765808 3.297512 2.071959 2.437478 3.932364 3.880755 7.400851 6.389595 7.940240 8.004218 8.990235 8.337430 1.790453 1.779217 0.000000 3.361664 5.455782 4.319426 2.844974 4.422058 5.318769 5.214760 2.200692 4.760814 5.186416 4.940586 6.635598 2.770957 1.108131 6.274636 7.613051 7.481932 2.562236 4.230832 5.716401 5.115437 6.245382 3.094625 5.845372 4.437800 4.807058 5.046654 5.336918 6.214319 4.900280 4.106451 7.219148 6.568060 6.443758 6.476941 2.690887 2.938975 3.838390 0.000000 3.778969 6.101658 4.871181 3.499372 5.128735 5.793591 6.003898 2.196428 5.488452 5.228514 5.382090 7.282455 2.774479 1.105643 6.479379 8.133066 7.826418 3.758827 5.297854 5.873092 6.205425 6.952950 2.492140 6.572042 5.484184 5.292146 4.816869 5.232676 6.310129 5.661654 4.354485 7.810378 7.470680 6.662303 6.379042 3.281480 2.439004 3.725913 1.787482 0.000000 2.417407 4.784853 4.252991 2.726763 3.598110 4.099882 4.998824 2.200345 5.218732 4.784010 3.604794 5.566280 3.498102 1.101889 4.784400 6.373357 6.086939 2.943202 3.771703 4.310508 5.169620 6.030868 2.528340 6.228685 5.184056 5.381167 4.753307 4.560632 5.875635 3.884329 2.611524 6.184777 5.755914 5.026579 4.818800 3.879691 3.695906 4.370865 1.792121 1.792817 0.000000 5.944916 4.998811 7.451316 7.212994 4.761211 3.534784 6.370710 8.326740 8.748810 7.790289 3.963820 2.240504 9.752819 8.349182 3.524869 1.099333 2.128596 7.329368 5.005439 3.826173 6.512731 6.740841 8.287237 8.936334 8.848572 9.646657 8.702344 7.031246 8.139982 4.102692 5.031722 2.512475 2.670169 4.214245 4.107478 9.969523 10.497366 10.079460 8.647824 9.211928 7.453804 0.000000 6.219356 6.190317 8.300163 7.657970 5.464802 3.975005 7.592929 8.403035 9.716008 8.550967 3.536037 3.528536 9.931644 8.060466 2.247802 2.129289 1.099309 7.833944 5.784668 4.099860 7.794545 8.188011 8.271700 10.140278 9.804252 10.464137 9.258586 7.673873 9.136491 3.835939 4.401242 4.218387 4.116730 2.511149 2.676638 10.258630 10.460052 10.419968 8.442058 8.720406 7.010232 2.444715 0.000000 0.8463738 0.2638439 0.2156878 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= 218 218 218 218 218 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 11935 NPrTT= 59088 LenC2= 10938 LenP2D= 35192. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.53D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 217 217 217 217 217 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -736.195272592931 -736.319277031826 -0.124004438895 -736.603904472363 -0.284627440536 -736.606165113276 -0.002260640914 -736.610412534415 -0.004247421139 -736.610549463479 -0.000136929064 -736.610558990116 -0.000009526637 -736.610434434506 0.000124555610 -736.610434639049 -0.000000204544 -736.610434786308 -0.000000147259 -736.610434935968 -0.000000149660 -736.610434940993 -0.000000005025 -736.610434941543 -0.000000000550 -736.610434941613 -0.000000000070 -736.610434941592 0.000000000021 -736.610434942 15 7.334482600500e+02 -4.411578303816e+03 1.593228947252e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081705. IVT= 169152 IEndB= 169152 NGot= 939524096 MDV= 632987064 LenX= 632987064 LenY= 632937339 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.46046077e-01 1.80899146e-02 -4.43908372e-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 42 43 8 8 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 1 1 1 1 1 1 0.008266319 -0.013311047 0.003150436 0.018177575 0.014392891 0.005117522 -0.006216233 0.005283392 -0.007067245 -0.000855620 -0.003722461 0.009633138 0.007027214 0.000491743 0.022244880 -0.002838878 0.000481452 -0.009077122 -0.002224365 0.003651688 0.005018980 -0.002658822 0.001908867 0.000143403 -0.006885344 -0.000396794 0.003451156 0.008416295 -0.003921727 0.004815632 -0.003684566 -0.004987924 0.002513252 -0.006637529 0.006745754 0.002361062 -0.007359247 0.000941853 0.006447499 0.008576877 -0.001647397 0.004922521 -0.003620645 -0.009852656 0.000573108 -0.001244725 0.018065381 -0.004880014 0.007956912 -0.016313062 0.005098087 -0.004393365 0.000556188 -0.004031494 0.002935316 -0.001291328 -0.008123544 -0.001709619 0.000258598 -0.008605368 -0.005263655 -0.000617581 -0.007354671 -0.007918146 0.000312244 -0.002499915 0.000639710 -0.000425885 -0.008165265 0.000463752 0.007705750 0.001425054 0.000297346 -0.001023300 -0.008464022 0.000269156 0.006316772 -0.001065247 -0.005492577 -0.002994992 0.002451907 0.000681392 -0.000267754 0.001262441 -0.002427574 0.007758444 0.000280818 0.001135608 0.001750392 -0.002111311 0.001209175 0.000989850 -0.000112673 0.001055028 -0.002435380 -0.001965232 -0.001496465 0.000409050 -0.001549515 0.000786856 -0.000514187 0.000771185 -0.000216332 -0.001309574 -0.000008783 0.000358836 0.000045835 -0.007804518 -0.001771937 -0.005673970 0.002656923 -0.002486757 -0.005470552 0.000956995 -0.002136906 -0.000453115 -0.008770556 -0.005041262 -0.005509861 0.003487649 0.000390963 -0.000491730 0.000492063 0.007961202 0.002308730 0.000412146 0.007975035 0.002257401 0.001968638 0.022244880 0.005716178 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -736.624916161285 -736.624950662759 -0.000034501475 -736.624805473727 0.000145189032 -736.624805619253 -0.000000145526 -736.624806143405 -0.000000524152 -736.624806159942 -0.000000016537 -736.624806194202 -0.000000034260 -736.624806194530 -0.000000000327 -736.624806194585 -0.000000000055 -736.624806194564 0.000000000021 -736.624806195 10 7.327209318233e+02 -4.373679752936e+03 1.574701627012e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081705. IVT= 169152 IEndB= 169152 NGot= 939524096 MDV= 632987064 LenX= 632987064 LenY= 632937339 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= 24753 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 -18.760758 -18.758691 -9.984020 -9.948405 -9.940320 -9.917793 -9.902167 -9.894887 -9.889462 -9.888518 -9.886787 -9.886204 -9.885678 -9.884125 -9.883038 -9.877011 -9.874013 -0.965861 -0.901184 -0.759680 -0.742174 -0.710414 -0.679878 -0.659394 -0.625386 -0.618879 -0.606973 -0.603648 -0.569103 -0.544594 -0.524239 -0.505838 -0.486753 -0.456143 -0.442235 -0.437439 -0.422705 -0.418632 -0.404583 -0.391800 -0.380736 -0.376613 -0.371654 -0.366545 -0.358082 -0.346899 -0.344544 -0.342363 -0.331801 -0.330405 -0.325168 -0.322872 -0.317258 -0.315691 -0.295923 -0.294010 -0.288804 -0.280744 -0.279320 -0.271003 -0.264044 -0.258422 -0.254228 -0.216020 -0.203005 -0.198753 -0.003105 0.056626 0.064079 0.073629 0.089744 0.099586 0.104643 0.107124 0.111317 0.116291 0.123068 0.126208 0.130480 0.133302 0.134643 0.140032 0.142583 0.145295 0.149845 0.159645 0.161294 0.164962 0.169550 0.171988 0.175581 0.180364 0.184227 0.189124 0.192113 0.193363 0.195221 0.207401 0.209476 0.213300 0.214833 0.222137 0.227964 0.231951 0.233798 0.251085 0.258090 0.262823 0.270318 0.275358 0.282907 0.290205 0.290776 0.297285 0.312428 0.318762 0.319760 0.326513 0.337192 0.340877 0.345351 0.348788 0.352752 0.367986 0.370468 0.374729 0.387839 0.392967 0.396551 0.407970 0.412279 0.416319 0.417800 0.421150 0.442152 0.445294 0.447115 0.469641 0.474046 0.485171 0.488531 0.508954 0.519516 0.523502 0.532900 0.542686 0.561294 0.574298 0.582177 0.599255 0.629263 0.649165 0.668871 0.674219 0.689163 0.740273 0.752443 0.814688 0.850706 0.870374 0.880258 0.888138 0.906033 0.917951 0.930580 0.947770 0.951852 0.969547 0.988795 0.998992 1.005903 1.013194 1.019280 1.033702 1.048962 1.064056 1.080566 1.094085 1.099754 1.110817 1.116830 1.134621 1.150655 1.158889 1.164962 1.171573 1.183634 1.189379 1.200328 1.226276 1.229392 1.236413 1.245027 1.268490 1.316044 1.326528 1.345665 1.364499 1.392775 1.403653 1.486481 1.500508 1.540335 1.791381 1.859803 22.408675 22.473434 22.531046 22.561114 22.600709 22.615348 22.622086 22.627243 22.658593 22.665646 22.681033 22.685980 22.698303 22.709969 22.736337 41.567873 41.593191 29.116602 29.116326 15.959791 15.959341 15.957552 15.959462 15.958665 15.956835 15.956104 15.957841 15.956125 15.957997 15.957086 15.956790 15.957644 15.956165 15.956588 2.308760 2.668473 1.377491 1.413368 1.402267 1.549304 1.447871 1.509822 1.343919 1.433873 1.556057 1.651828 1.429196 1.359023 1.370146 1.291472 1.213770 1.589362 1.050942 1.174670 1.106191 1.141902 1.105753 1.182396 1.137487 1.116247 1.171401 1.137238 1.231026 1.165915 1.136317 1.156766 1.148735 1.222282 1.113662 1.311386 1.270343 1.379253 1.277794 1.533650 1.313971 1.268538 1.430035 1.505532 1.837626 1.618269 2.114121 2.345049 1.143052 1.333738 1.786168 2.007376 1.153921 1.098144 1.196628 1.482521 1.218948 1.148244 1.185503 1.254076 1.223794 1.173197 1.113792 1.256865 1.164984 1.273697 1.152536 1.159650 1.210611 1.217102 1.459661 1.152189 1.429590 1.349316 1.314863 1.251113 1.377530 1.372300 1.242191 1.682724 1.350752 1.209681 1.332545 1.359297 1.435754 1.228053 1.441763 1.562976 1.524795 1.541342 1.650491 1.451763 1.598809 1.647252 1.620953 1.587302 1.405195 1.329721 1.380960 1.398003 1.497926 1.413946 1.645492 1.569137 1.691662 1.856179 1.491286 1.623064 1.864404 2.120213 1.683066 1.566853 2.075987 2.068730 2.451487 1.723938 2.213740 1.519838 1.888814 1.964275 2.444338 1.924153 2.093717 2.124789 2.375455 2.030729 2.158925 1.986427 2.260808 2.121037 2.186279 1.944209 1.933818 1.820318 2.132499 2.209468 2.243150 1.953971 2.060619 2.103520 2.657124 2.780531 2.918221 2.919043 2.944897 2.869163 3.037016 2.927158 2.911255 3.028853 3.019696 3.014829 3.019648 2.929002 3.053497 2.889449 2.707916 2.874675 2.765710 2.757894 2.789293 2.760044 2.839449 2.706731 2.642125 2.661812 2.696026 2.632331 2.707303 2.808569 2.735188 2.756363 2.680467 2.948622 2.723119 2.721239 2.932758 2.901709 3.005083 2.777355 2.963159 2.794442 2.868349 3.158507 3.092478 3.097044 5.355010 5.199415 57.404710 57.411811 57.402984 57.407844 57.407589 57.400755 57.395107 57.407730 57.394391 57.397447 57.389212 57.392415 57.380603 57.390436 57.377611 105.842391 105.845047 7.327209318233D+02 PT2729.900S 2018-01-24T11:14:57.000+01:00 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 42 43 O O 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 H H H H H H -0.277228 -0.225818 0.338273 -0.039012 -0.067505 -0.085057 -0.416082 -0.114561 -0.762837 -0.759110 -0.472811 -0.492893 -0.721517 -0.743576 -0.453972 -0.213558 -0.195805 0.206388 0.212325 0.255618 0.194834 0.228694 0.229247 0.218773 0.214669 0.218047 0.216803 0.258722 0.208009 0.206026 0.231574 0.242811 0.208579 0.208552 0.213864 0.210286 0.220872 0.209722 0.201695 0.211512 0.261475 0.207294 0.206679 0.00000 -9.91779 -9.90217 -9.89489 -9.88946 -9.88852 -9.88679 -9.88620 -9.88568 -9.88412 -9.88304 -9.87701 -9.87401 -0.96586 -0.90118 -0.75968 -0.74217 -0.71041 -0.67988 -0.65939 -0.62539 -0.61888 -0.60697 -0.60365 -0.56910 -0.54459 -0.52424 -0.50584 -0.48675 -0.45614 -0.44223 -0.43744 -0.42271 -0.41863 -0.40458 -0.39180 -0.38074 -0.37661 -0.37165 -0.36655 -0.35808 -0.34690 -0.34454 -0.34236 -0.33180 -0.33041 -0.32517 -0.32287 -0.31726 -0.31569 -0.29592 -0.29401 -0.28880 -0.28074 -0.27932 -0.27100 -0.26404 -0.25842 -0.25423 -0.21602 -0.20301 -0.19875 -0.00311 0.05663 0.06408 0.07363 0.08974 0.09959 0.10464 0.10712 0.11132 0.11629 0.12307 0.12621 0.13048 0.13330 0.13464 0.14003 0.14258 0.14530 0.14985 0.15964 0.16129 0.16496 0.16955 0.17199 0.17558 0.18036 0.18423 0.18912 0.19211 0.19336 0.19522 0.20740 0.20948 0.21330 0.21483 0.22214 0.22796 0.23195 0.23380 0.25108 0.25809 0.26282 0.27032 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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 42 H 1S 2S 43 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13239 0.85930 0.94118 0.93821 0.96766 1.19272 1.25154 0.20096 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-0.094327 -0.405248 -0.114576 -0.760023 -0.739232 -0.460700 -0.478793 -0.714673 -0.728901 -0.449809 -0.206556 -0.192553 0.182976 0.181385 0.249200 0.187019 0.232760 0.228976 0.214828 0.212073 0.234108 0.212092 0.258226 0.200922 0.198391 0.232087 0.243960 0.201999 0.209494 0.213886 0.208309 0.216196 0.211070 0.196371 0.210314 0.253793 0.199728 0.200223 0.00000 -7.73837806e-01 -4.48218214e-02 -5.09721064e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9669 -0.1139 -1.2956 2.3580 -101.6165 -105.2229 -105.8274 -2.9984 0.6839 -1.9991 2.6058 -1.0006 -1.6051 -2.9984 0.6839 -1.9991 28.9108 12.9737 -3.7858 8.0040 1.6027 6.5489 4.0470 2.0674 1.9614 -1.5200 -5228.0817 -1542.4353 -385.8214 11.0518 13.3968 -3.1652 -4.4585 11.1571 -1.4510 -1083.8694 -975.0436 -330.2565 -15.7548 -8.2012 5.5303 0 -736.6248062 7.025E-9 2.168E-5 1.9373347,-0.7439587,-1.193376,-2.229202,0.5084413,-1.4862463 C01 [X(C15H26O2)] -0.7738378 -0.0448218 -0.5097211 @ 0.000044071 0.000016415 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-0.000006578 0.000007652 -0.000011651 -0.000000948 0.000005041 -0.000003217 -0.000004607 -0.000003764 -0.000010119 -0.000008966 -0.000007221 0.000004271 -0.000010401 0.000005879 0.000010804 0.000000096 -0.000006413 -0.000012399 -0.000007519 -0.000011723 -0.000009129 -0.000006611 -0.000007820 0.000012446 0.000005473 -0.000016239 -0.000007923 -0.000002685 0.000019019 0.000001183 -0.000021227 -0.000027773 -0.000008513 0.000019554 0.000022830 -0.000007295 -0.000013435 -0.000010917 -0.000018121 -0.000004771 -0.000000392 -0.000011001 -0.000015637 -0.000009890 -0.000015333 -0.000017875 -0.000025225 212.15929999999992 AuxInfo=1/0/N:13,14,9,10,17,16,15,12,11,7,8,6,4,5,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3/rA:43OOCCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s1s2;s5;s2s3;s4;s3;s3;s6;s6;s8;s8;s11;s12;s15s16;s4;s5;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s15;s15;s13;s13;s13;s14;s14;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000244498 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C15H26O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.15929999999992 0 1 AuxInfo=1/0/N:13,14,9,10,17,16,15,12,11,7,8,6,4,5,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3/rA:43OOCCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s1s2;s5;s2s3;s4;s3;s3;s6;s6;s8;s8;s11;s12;s15s16;s4;s5;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s15;s15;s13;s13;s13;s14;s14;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31956.inp" -scrdir="/scratch/" chk=000244498-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 000244498 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 16 16 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 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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| 0.000118 0.000023 0.016435 0.003626 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.139355e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1329.6324303814 222 512 222 66 66 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 43 43 43 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 0 0 212.15929999999992 AuxInfo=1/0/N:13,14,9,10,17,16,15,12,11,7,8,6,4,5,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3/rA:43OOCCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s1s2;s5;s2s3;s4;s3;s3;s6;s6;s8;s8;s11;s12;s15s16;s4;s5;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s15;s15;s13;s13;s13;s14;s14;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.393088 0.000000 2.492941 2.538718 0.000000 1.494596 2.922137 1.572727 0.000000 1.455297 1.462760 2.925592 2.462103 0.000000 2.428765 2.433939 4.329415 3.794701 1.529536 0.000000 2.808730 1.469082 1.563057 2.514793 2.387181 3.738578 0.000000 2.389729 4.330546 2.703386 1.552697 3.736391 4.798615 3.978518 0.000000 3.875343 3.819355 1.552525 2.599761 4.261872 5.746965 2.468888 3.395498 0.000000 3.060508 3.075564 1.546310 2.577046 3.658636 4.743124 2.541686 3.144463 2.559468 0.000000 2.938602 3.817824 5.267880 4.305816 2.543135 1.548139 4.930062 4.986153 6.615779 5.780228 0.000000 3.805525 2.873244 5.247241 4.995566 2.534917 1.549888 4.235231 6.187686 6.546596 5.719352 2.544731 0.000000 3.826462 5.422471 3.239557 2.612843 5.048770 6.252696 4.702467 1.547142 3.222907 3.659070 6.487689 7.565845 0.000000 2.834312 5.119913 4.012990 2.532386 4.119949 4.906164 5.019696 1.550461 4.708923 4.588074 4.600823 6.346613 2.528044 0.000000 4.311497 4.979815 6.641163 5.750482 3.907955 2.547032 6.249285 6.309975 8.056607 6.950832 1.546950 3.028196 7.843254 5.851939 0.000000 4.969220 4.343163 6.675633 6.292639 3.880338 2.543673 5.738670 7.330462 8.021998 7.036217 2.873014 1.517861 8.785900 7.289651 2.531561 0.000000 5.154235 5.128340 7.213110 6.579452 4.366210 2.884254 6.514742 7.380157 8.619985 7.515670 2.542050 2.537206 8.897809 7.106625 1.519321 1.359669 0.000000 2.125435 3.287611 2.188218 1.118944 2.685488 4.078723 2.751331 2.190030 2.739386 3.521419 4.428526 5.123133 2.947365 2.705379 5.958003 6.432585 6.754266 0.000000 2.102984 2.101655 3.252163 2.671247 1.121541 2.211011 2.599010 4.014532 4.291389 4.339123 2.822662 2.850211 5.187754 4.216990 4.281500 4.178165 4.702538 2.404276 0.000000 2.614136 2.663086 4.428264 4.031368 2.132589 1.108179 4.008377 4.858175 5.947155 4.466500 2.171004 2.175230 6.329429 5.105751 2.747346 2.899097 3.105780 4.578750 3.093596 0.000000 3.232150 2.115054 2.200093 2.795345 2.653017 4.056134 1.115374 4.308784 2.620286 3.504097 5.076218 4.401495 4.930149 5.157265 6.475039 5.909286 6.716576 2.562449 2.365915 4.583864 0.000000 3.793941 2.059603 2.202034 3.488867 3.317204 4.491563 1.103229 4.847062 2.755967 2.725125 5.822239 4.764844 5.414376 6.015603 7.036809 6.245331 7.144977 3.785046 3.591856 4.628319 1.805912 0.000000 2.518957 4.411677 2.970469 2.147525 3.932488 4.784761 4.253460 1.108300 3.889315 2.847102 5.052155 6.230691 2.171902 2.164937 6.211847 7.293306 7.286549 3.071948 4.482069 4.589965 4.823570 5.007245 0.000000 4.634300 4.012807 2.191914 3.535221 4.773854 6.216450 2.579649 4.442334 1.107646 2.898662 7.256263 6.813822 4.272812 5.783064 8.651465 8.317750 9.054520 3.675316 4.821558 6.386969 2.752430 2.410183 4.822062 0.000000 4.083973 4.149984 2.213564 2.752475 4.372455 5.901147 2.818129 3.595402 1.107180 3.523646 6.618990 6.646044 3.368176 4.643348 8.126340 8.117005 8.705984 2.427517 4.117370 6.289097 2.513230 3.281791 4.342352 1.786611 0.000000 4.398422 4.707436 2.220365 3.027709 5.053831 6.495473 3.455574 3.311879 1.100520 2.755061 7.270953 7.432279 2.699523 4.699163 8.693227 8.871731 9.374489 3.295621 5.161353 6.594152 3.700359 3.698177 3.731793 1.777231 1.785698 0.000000 3.547231 4.091208 2.205237 2.876185 4.449738 5.505807 3.518905 2.872789 2.845827 1.104999 6.359778 6.627627 3.084692 4.378312 7.518946 7.889232 8.238238 3.854057 5.097463 5.180369 4.367875 3.752470 2.426979 3.339597 3.807900 2.600269 0.000000 2.700334 2.756532 2.189588 2.794551 3.252486 4.042963 2.794538 3.358743 3.517792 1.103195 5.110766 5.064229 4.233955 4.604049 6.132992 6.264967 6.676491 3.826573 4.151567 3.577162 3.839043 3.057295 2.838391 3.867774 4.372430 3.801522 1.792875 0.000000 4.018556 3.431678 2.193091 3.540090 4.351398 5.402066 2.770840 4.202441 2.790762 1.106434 6.596297 6.160415 4.527636 5.670520 7.716663 7.500602 8.118445 4.360012 5.001993 5.096805 3.755480 2.492550 3.924544 2.693236 3.848242 3.010528 1.785367 1.790432 0.000000 3.391983 4.140248 5.554707 4.541502 2.823146 2.178953 5.106481 5.319973 6.746801 6.319516 1.109717 2.760945 6.729434 4.810162 2.180017 3.108573 2.907378 4.384447 2.646910 3.085717 5.007249 6.043452 5.598692 7.389137 6.570865 7.466860 6.926818 5.792899 7.121092 0.000000 2.538907 4.098426 5.019334 3.842396 2.731612 2.186346 5.018502 4.216656 6.345050 5.477884 1.104409 3.503506 5.726819 3.665198 2.193079 3.933688 3.487667 4.046908 3.070768 2.537763 5.220575 5.982352 4.256118 7.110784 6.366270 6.859939 5.884335 4.849147 6.411925 1.784554 0.000000 4.131234 2.600106 5.125174 5.202500 2.847680 2.183845 3.971545 6.471205 6.401363 5.435136 3.491768 1.105726 7.774928 6.870839 3.937559 2.166078 3.330926 5.441590 3.316209 2.430838 4.284937 4.257843 6.432682 6.505961 6.627254 7.307375 6.424818 4.780501 5.692368 3.813191 4.338081 0.000000 4.069797 3.047858 5.312649 5.050772 2.680574 2.192594 4.172278 6.352888 6.435179 6.051805 2.936483 1.112567 7.638410 6.463411 3.637977 2.161675 3.179851 4.940023 2.540597 3.084535 4.053196 4.739153 6.581613 6.680534 6.365387 7.394363 6.981331 5.569672 6.476089 2.721776 3.886450 1.765001 0.000000 5.018176 5.913535 7.426058 6.380957 4.720674 3.499623 7.102202 6.813202 8.779877 7.826009 2.188882 3.942583 8.315659 6.117170 1.108595 3.325301 2.161141 6.475864 4.921840 3.804660 7.225208 7.954424 6.790132 9.442904 8.754562 9.387342 8.326864 7.055694 8.650850 2.439614 2.603028 4.927746 4.362400 0.000000 4.426763 5.245983 6.758363 5.900389 4.273012 2.932618 6.526554 6.281319 8.240842 6.830547 2.190590 3.629336 7.825813 5.882290 1.111117 3.169187 2.160423 6.292656 4.864826 2.701374 6.916916 7.267572 5.995391 8.848589 8.437003 8.782113 7.310280 5.917449 7.604436 3.087659 2.448446 4.346516 4.429696 1.769116 0.000000 4.199415 5.624423 3.442760 2.837270 5.237811 6.551378 4.749245 2.208562 3.067491 4.230627 6.757141 7.758360 1.106562 2.889329 8.198890 9.028551 9.206877 2.747579 5.143268 6.798267 4.729876 5.482987 3.102100 4.120734 2.860936 2.639939 3.835064 4.903815 5.009913 6.822653 6.069114 8.004056 7.671010 8.620384 8.321572 0.000000 4.567705 6.383158 4.297174 3.543381 5.891133 6.967406 5.764207 2.178447 4.305956 4.545822 7.027140 8.361018 1.105649 2.652993 8.297986 9.489622 9.467970 3.865068 6.052694 6.991750 6.003036 6.486556 2.568107 5.333286 4.425834 3.681950 3.822926 5.019829 5.428018 7.297047 6.150442 8.633878 8.479770 8.679591 8.204613 1.783666 0.000000 4.239659 5.473837 3.072995 2.991809 5.385191 6.631120 4.620193 2.220007 2.861178 3.182746 7.080028 7.882264 1.103071 3.500794 8.413580 9.162441 9.374018 3.499051 5.635253 6.597665 4.988472 5.132811 2.478779 3.765808 3.297513 2.071960 2.437478 3.932364 3.880755 7.400851 6.389595 7.940240 8.004218 8.990234 8.337430 1.790453 1.779216 0.000000 3.361664 5.455781 4.319427 2.844974 4.422058 5.318770 5.214761 2.200692 4.760814 5.186417 4.940585 6.635598 2.770957 1.108130 6.274636 7.613051 7.481932 2.562236 4.230832 5.716402 5.115437 6.245382 3.094625 5.845373 4.437801 4.807059 5.046655 5.336919 6.214319 4.900280 4.106451 7.219149 6.568060 6.443758 6.476941 2.690887 2.938975 3.838390 0.000000 3.778969 6.101658 4.871181 3.499372 5.128734 5.793591 6.003899 2.196428 5.488451 5.228514 5.382090 7.282455 2.774479 1.105643 6.479379 8.133066 7.826418 3.758827 5.297854 5.873092 6.205425 6.952950 2.492140 6.572042 5.484184 5.292146 4.816868 5.232676 6.310128 5.661654 4.354486 7.810378 7.470680 6.662304 6.379042 3.281480 2.439003 3.725912 1.787483 0.000000 2.417407 4.784852 4.252991 2.726764 3.598109 4.099881 4.998824 2.200345 5.218731 4.784010 3.604794 5.566280 3.498102 1.101890 4.784399 6.373356 6.086938 2.943202 3.771703 4.310507 5.169620 6.030868 2.528340 6.228685 5.184056 5.381167 4.753306 4.560633 5.875635 3.884329 2.611524 6.184777 5.755915 5.026579 4.818800 3.879691 3.695906 4.370865 1.792121 1.792817 0.000000 5.944916 4.998811 7.451316 7.212995 4.761212 3.534784 6.370710 8.326741 8.748811 7.790289 3.963821 2.240504 9.752819 8.349183 3.524870 1.099334 2.128596 7.329369 5.005440 3.826173 6.512732 6.740841 8.287237 8.936334 8.848572 9.646658 8.702344 7.031246 8.139983 4.102693 5.031723 2.512475 2.670169 4.214245 4.107479 9.969524 10.497366 10.079460 8.647825 9.211929 7.453804 0.000000 6.219357 6.190317 8.300163 7.657971 5.464802 3.975004 7.592929 8.403035 9.716008 8.550968 3.536037 3.528536 9.931644 8.060466 2.247802 2.129289 1.099310 7.833944 5.784669 4.099860 7.794545 8.188011 8.271700 10.140278 9.804252 10.464138 9.258585 7.673873 9.136491 3.835939 4.401241 4.218387 4.116729 2.511148 2.676638 10.258630 10.460052 10.419968 8.442057 8.720406 7.010232 2.444716 0.000000 C15H26O2 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 0 0 212.15929999999992 AuxInfo=1/0/N:13,14,9,10,17,16,15,12,11,7,8,6,4,5,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3/rA:43OOCCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s1s2;s5;s2s3;s4;s3;s3;s6;s6;s8;s8;s11;s12;s15s16;s4;s5;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s15;s15;s13;s13;s13;s14;s14;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8463738 0.2638439 0.2156878 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= 11935 NPrTT= 59088 LenC2= 10938 LenP2D= 35192. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.53D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 218 218 219 219 219 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -736.232330059201 -736.348784270710 -0.116454211508 -736.618110292709 -0.269326021999 -736.619735427593 -0.001625134885 -736.624740903496 -0.005005475903 -736.624888559514 -0.000147656017 -736.624898804171 -0.000010244657 -736.624785570907 0.000113233265 -736.624785751869 -0.000000180962 -736.624785951255 -0.000000199386 -736.624786145281 -0.000000194026 -736.624786153523 -0.000000008242 -736.624786154183 -0.000000000660 -736.624786154287 -0.000000000105 -736.624786154260 0.000000000028 -736.624786154 15 7.327210366093e+02 -4.373679956441e+03 1.574701703296e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082081. IVT= 169528 IEndB= 169528 NGot= 939524096 MDV= 632986688 LenX= 632986688 LenY= 632936963 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= 24753 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523440 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311924980. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 1.85D+02 7.27D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 4.66D+01 2.65D+00. 129 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 9.82D-02 3.40D-02. 129 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 1.50D-05 2.56D-04. 55 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 8.65D-10 2.88D-06. 3 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 5.76D-14 1.96D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 574 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.045 -4.423 170.186 -2.959 4.423 126.896 262.390 -10.893 287.310 -7.770 14.259 228.456 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3567.500S 2018-01-24T11:30:02.000+01:00 -18.76076 -18.75869 -9.98402 -9.94841 -9.94032 -9.91779 -9.90217 -9.89488 -9.88946 -9.88852 -9.88679 -9.88620 -9.88568 -9.88413 -9.88304 -9.87701 -9.87401 -0.96586 -0.90118 -0.75968 -0.74217 -0.71042 -0.67988 -0.65939 -0.62539 -0.61888 -0.60697 -0.60365 -0.56910 -0.54459 -0.52424 -0.50584 -0.48675 -0.45614 -0.44223 -0.43744 -0.42270 -0.41863 -0.40458 -0.39180 -0.38074 -0.37661 -0.37165 -0.36655 -0.35808 -0.34690 -0.34454 -0.34236 -0.33180 -0.33041 -0.32517 -0.32287 -0.31726 -0.31569 -0.29592 -0.29401 -0.28880 -0.28074 -0.27932 -0.27100 -0.26404 -0.25842 -0.25423 -0.21602 -0.20301 -0.19875 -0.00310 0.05663 0.06408 0.07363 0.08974 0.09959 0.10464 0.10712 0.11132 0.11629 0.12307 0.12621 0.13048 0.13330 0.13464 0.14003 0.14258 0.14530 0.14984 0.15964 0.16129 0.16496 0.16955 0.17199 0.17558 0.18036 0.18423 0.18913 0.19211 0.19336 0.19522 0.20740 0.20948 0.21330 0.21483 0.22214 0.22796 0.23195 0.23380 0.25108 0.25809 0.26282 0.27032 0.27536 0.28291 0.29021 0.29078 0.29728 0.31243 0.31876 0.31976 0.32651 0.33719 0.34088 0.34535 0.34879 0.35275 0.36799 0.37047 0.37473 0.38784 0.39296 0.39655 0.40797 0.41228 0.41632 0.41780 0.42115 0.44215 0.44529 0.44711 0.46964 0.47405 0.48518 0.48853 0.50896 0.51952 0.52350 0.53290 0.54269 0.56130 0.57430 0.58218 0.59926 0.62927 0.64917 0.66888 0.67422 0.68916 0.74028 0.75244 0.81469 0.85071 0.87038 0.88026 0.88814 0.90603 0.91795 0.93058 0.94777 0.95185 0.96955 0.98879 0.99899 1.00590 1.01320 1.01928 1.03370 1.04896 1.06406 1.08057 1.09408 1.09975 1.11082 1.11683 1.13462 1.15066 1.15889 1.16496 1.17157 1.18364 1.18938 1.20033 1.22627 1.22939 1.23641 1.24503 1.26849 1.31604 1.32653 1.34566 1.36450 1.39278 1.40365 1.48648 1.50051 1.54033 1.79138 1.85980 22.40868 22.47343 22.53105 22.56111 22.60071 22.61535 22.62209 22.62724 22.65859 22.66565 22.68103 22.68598 22.69830 22.70997 22.73634 41.56788 41.59319 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 42 43 O O 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 H H H H H H -0.280067 -0.233515 0.329070 -0.029686 -0.030774 -0.094287 -0.405267 -0.114552 -0.760025 -0.739226 -0.460717 -0.478809 -0.714669 -0.728897 -0.449812 -0.206555 -0.192544 0.182978 0.181373 0.249193 0.187016 0.232767 0.228972 0.214825 0.212069 0.234103 0.212088 0.258223 0.200920 0.198391 0.232088 0.243959 0.201998 0.209492 0.213883 0.208305 0.216194 0.211066 0.196372 0.210312 0.253793 0.199727 0.200223 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O C C C C C C C C C C C C C C C -0.280067 -0.233515 0.329070 0.153292 0.150599 0.154906 0.014516 0.114420 -0.099028 -0.067995 -0.030237 -0.032852 -0.079103 -0.068420 -0.026437 -0.006828 0.007679 0.00000 7.72515985e-01 4.88165820e-02 -5.11424480e-01 1.93044692e+02 -4.42309146e+00 1.70185682e+02 -2.95941388e+00 4.42304419e+00 1.26895685e+02 -15.8763 -9.9519 -0.0006 -0.0004 0.0005 2.2968 33.3116 41.1176 59.2165 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.2182 40.8761 59.1054 77.2975 106.7387 132.8929 169.9283 183.9726 186.9732 204.3768 213.3692 216.9373 228.8190 241.5232 273.1565 287.2566 321.5199 333.9031 354.7055 377.7327 386.7522 403.4532 417.3224 446.2027 490.5715 497.7784 513.1468 529.0705 588.0602 641.6453 660.5874 744.7917 766.4451 825.1115 845.0446 861.5418 875.6145 895.7151 904.0023 916.9966 918.6667 924.6330 930.0841 935.6738 953.6435 958.6380 971.2015 973.3131 979.8138 989.0283 1021.3620 1044.2749 1062.5038 1068.8249 1102.4390 1115.7736 1127.0518 1133.0969 1144.2585 1173.8297 1180.1783 1194.8775 1204.6413 1211.6009 1219.9228 1244.6591 1263.5917 1268.7276 1278.3459 1294.2911 1308.6689 1310.3641 1327.3856 1331.8950 1332.6520 1341.1081 1348.9106 1357.7378 1371.9017 1375.2871 1379.0965 1381.9808 1392.2085 1400.4383 1449.9727 1456.4491 1460.0069 1461.7970 1466.3388 1467.0198 1473.2955 1474.8642 1478.0282 1486.7181 1489.7553 1505.0130 1674.7148 2850.6619 2883.8164 2917.5663 2944.1375 2953.6323 2970.2480 2971.5326 2972.2371 2978.0177 2980.1308 2994.3944 3001.2937 3008.5733 3034.1729 3051.1782 3058.3158 3059.8660 3063.3011 3068.7079 3069.0420 3084.7290 3088.9702 3094.7779 3102.3999 3107.7648 3121.9259 2.9766 3.0482 2.9459 3.8342 3.1108 2.8958 1.4440 1.9238 1.7486 1.1122 3.6953 1.0916 2.7347 1.6481 2.8161 2.6377 1.8612 2.7022 2.6388 2.3294 2.6004 2.0820 2.2334 2.5917 3.9273 3.8393 3.2181 4.2784 4.2317 3.5574 1.4056 1.9112 3.1579 2.0597 2.2706 2.7760 2.9307 3.0753 2.3263 2.1954 1.5669 1.5485 2.3295 1.4574 1.8360 2.9398 2.0805 1.2524 1.5818 2.1783 1.5810 4.4885 2.1374 1.6537 2.0100 2.2244 2.1994 1.1872 2.0953 2.3827 1.7475 1.2809 1.5257 2.1713 1.5228 1.2432 1.2215 1.4766 1.3801 1.3226 1.3840 1.4513 1.3128 1.5061 1.3723 1.3962 1.5240 1.2885 1.2230 1.2424 1.5636 1.6833 1.2344 1.2010 1.0863 1.0977 1.0772 1.0516 1.0556 1.0519 1.0692 1.0705 1.0540 1.0549 1.0554 1.0508 6.4003 1.0817 1.0819 1.0678 1.0686 1.0637 1.0668 1.0386 1.0387 1.0376 1.0367 1.0821 1.0855 1.0898 1.0907 1.0984 1.0978 1.0987 1.0968 1.0983 1.0970 1.0988 1.0837 1.0991 1.0979 1.0947 1.0993 0.0019 0.0030 0.0061 0.0135 0.0209 0.0301 0.0246 0.0384 0.0360 0.0274 0.0991 0.0303 0.0844 0.0566 0.1238 0.1282 0.1134 0.1775 0.1956 0.1958 0.2292 0.1997 0.2292 0.3040 0.5569 0.5605 0.4993 0.7056 0.8622 0.8629 0.3614 0.6246 1.0930 0.8262 0.9553 1.2140 1.3239 1.4537 1.1201 1.0877 0.7791 0.7800 1.1873 0.7518 0.9838 1.5918 1.1562 0.6990 0.8947 1.2554 0.9717 2.8839 1.4217 1.1131 1.4393 1.6316 1.6461 0.8981 1.6164 1.9343 1.4341 1.0775 1.3045 1.8780 1.3352 1.1348 1.1491 1.4004 1.3288 1.3054 1.3965 1.4682 1.3628 1.5742 1.4359 1.4796 1.6338 1.3995 1.3562 1.3846 1.7521 1.8942 1.4096 1.3877 1.3456 1.3719 1.3529 1.3239 1.3372 1.3338 1.3674 1.3719 1.3567 1.3738 1.3801 1.4023 10.5763 5.1789 5.3012 5.3553 5.4576 5.4676 5.5451 5.4034 5.4065 5.4217 5.4245 5.7168 5.7608 5.8119 5.9164 6.0246 6.0495 6.0609 6.0642 6.0935 6.0880 6.1605 6.0923 6.2022 6.2259 6.2291 6.3125 0.0326 0.1668 0.1578 0.1974 0.4490 1.2606 0.1562 1.2158 0.3311 0.2179 1.3033 0.0176 1.9157 1.0067 4.0331 0.7250 0.3053 2.1201 0.8310 0.2246 4.0950 0.5292 0.9430 2.1242 0.3010 1.0544 1.0203 1.1914 7.5540 22.8784 36.8026 4.5104 3.5073 1.7861 1.4656 16.8194 10.2573 12.0157 18.8753 55.9725 14.0461 14.3777 4.8643 5.2830 5.3365 27.9042 3.7919 0.9521 2.6670 51.9720 8.1540 188.7183 16.1520 6.7228 0.9463 2.9935 24.3955 9.7020 5.8856 4.4754 4.4889 2.1920 3.0859 1.6600 1.2327 14.2009 2.9823 1.9508 7.2031 2.8720 0.3500 6.6581 3.5147 0.5464 5.6466 13.1587 7.5207 4.7477 8.1440 23.9325 0.6096 26.9068 16.5005 21.0156 5.2908 0.7774 18.8400 8.4247 6.0652 1.8859 11.9947 4.7358 7.6864 16.8157 14.1748 22.7964 6.9220 54.6497 39.0280 77.9543 31.1536 41.9553 16.1111 33.1753 32.1827 37.7643 33.7454 21.1051 8.5280 56.4592 23.8177 23.2160 39.6137 7.1079 7.3607 87.3736 72.5983 37.9268 9.8515 13.6133 25.9148 32.6343 79.5197 8 8 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 1 1 1 1 1 1 0.00 -0.01 0.00 0.00 -0.01 0.02 0.00 0.00 0.04 0.00 -0.01 -0.01 0.00 -0.01 0.01 0.00 -0.04 0.01 0.01 -0.01 0.05 -0.01 0.01 -0.06 0.01 -0.01 0.07 -0.02 0.05 0.04 0.03 0.03 0.19 -0.01 0.04 -0.17 -0.01 0.01 -0.08 -0.02 -0.02 -0.11 0.02 -0.04 0.19 -0.01 0.03 -0.18 0.00 0.00 -0.02 -0.02 -0.05 -0.01 0.00 -0.02 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