Gaussian 09 GINC-KIMIK2023 CBGUSER 000200208 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 316.18099999999976 0 1 AuxInfo=1/0/N:22,23,24,12,17,19,21,13,9,15,11,14,16,10,18,20,8,7,2,6,3,1,5,4/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,16.3,20.1,21.1,23.1/rA:42OOO1OO1O1NNCCC3CC3C3C3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s9;s7s10;s7s9;s11;s7;s13s14;s3s14;s2s13;s5s15;s16;s4s18s19;s6s8;s19;s21;s4;s9;s10;s12;s12;s8;s17;s17;s1;s22;s22;s22;s2;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23398.inp" -scrdir="/scratch/" chk=000200208.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 000200208 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 16 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 14 14 15 16 17 17 18 19 19 21 22 22 22 23 23 23 24 24 24 10 32 17 36 16 20 24 18 21 11 12 14 9 21 29 10 12 25 11 26 13 27 28 15 17 15 16 18 19 30 31 20 20 22 23 33 34 35 37 38 39 40 41 42 1.4287 0.9853 1.4272 0.9977 1.2141 1.3635 1.4551 1.2179 1.2172 1.4077 1.4744 1.3657 1.47 1.4088 1.0147 1.5873 1.5611 1.1271 1.4905 1.1105 1.3987 1.1125 1.1147 1.4283 1.4927 1.4243 1.4858 1.4529 1.4814 1.1102 1.11 1.5237 1.363 1.4904 1.4979 1.1007 1.1012 1.1011 1.1046 1.099 1.0985 1.0948 1.0946 1.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 17 20 11 11 12 9 9 21 8 8 8 10 10 12 1 1 1 9 9 11 7 7 10 7 7 7 9 9 27 11 11 15 7 7 15 13 13 14 3 3 14 2 2 2 13 13 30 5 5 15 16 16 20 4 4 18 6 6 8 19 19 19 33 33 34 21 21 21 37 37 38 4 4 4 40 40 41 1 2 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 32 36 24 12 14 14 21 29 29 10 12 25 12 25 25 9 11 26 11 26 26 10 13 13 9 27 28 27 28 28 15 17 17 15 16 16 14 18 18 14 19 19 13 30 31 30 31 31 15 20 20 20 22 22 18 19 19 8 23 23 33 34 35 34 35 35 37 38 39 38 39 39 40 41 42 41 42 42 110.2733 109.8208 119.653 114.3808 109.8343 135.7848 120.3638 117.5301 122.0557 110.781 111.1452 109.3618 107.4141 108.1635 109.9127 109.1906 107.433 109.535 104.1915 112.7822 113.4367 110.4441 108.503 141.052 103.3572 111.2821 110.5337 114.0251 111.6418 106.0987 106.139 125.7989 128.0418 106.9913 128.6996 124.3079 108.5258 130.4847 120.9824 121.3286 124.9671 113.7042 112.0434 109.5953 103.1496 110.5487 112.1092 109.131 124.4073 121.4002 114.188 122.4193 116.2034 121.374 121.8427 114.1457 124.0113 119.8415 125.1408 115.0175 110.9225 111.894 111.3903 107.4447 106.9007 108.0619 109.8556 112.586 112.7356 106.7089 106.7636 107.8511 110.4045 110.4164 100.9889 110.8571 111.9259 111.867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 32 32 36 36 36 24 24 20 20 20 12 12 14 14 11 11 11 14 14 14 11 11 12 12 21 21 21 29 29 29 9 9 29 29 8 8 8 12 12 12 25 25 25 8 8 8 10 10 10 25 25 25 1 1 9 9 26 26 7 7 10 10 11 11 17 17 11 11 11 15 15 15 7 7 16 16 7 7 15 15 13 13 14 14 3 3 14 14 5 5 15 15 16 16 22 22 16 16 16 20 20 20 6 6 6 8 8 8 1 1 1 2 2 2 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 10 10 10 17 17 17 20 20 24 24 24 11 11 11 11 12 12 12 12 12 12 14 14 14 14 9 9 9 9 9 9 21 21 21 21 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 15 15 15 15 17 17 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 23 23 23 23 23 23 9 11 26 13 30 31 18 19 40 41 42 10 13 10 13 9 27 28 9 27 28 15 16 15 16 10 12 25 10 12 25 6 23 6 23 1 11 26 1 11 26 1 11 26 7 27 28 7 27 28 7 27 28 7 13 7 13 7 13 15 17 15 17 14 18 14 18 2 30 31 2 30 31 13 18 13 18 3 19 3 19 5 20 5 20 20 22 20 22 4 19 4 19 4 18 4 18 33 34 35 33 34 35 37 38 39 37 38 39 70.914 -176.6668 -53.0414 64.7279 -58.3726 -174.5027 3.2628 -176.5708 60.9456 -61.997 179.5056 1.0069 -179.2655 -178.9803 0.7473 -3.567 -126.3577 116.0177 176.4157 53.6249 -63.9996 -0.3426 179.2528 179.6742 -0.7305 102.6422 -138.0182 -16.4858 -74.8274 44.5122 166.0446 -1.1214 179.0441 176.2309 -3.6036 -128.0074 117.4594 -5.9886 110.4324 -4.1007 -127.5487 -8.1595 -122.6927 113.8593 -116.7632 4.186 124.4166 4.5688 125.518 -114.2515 122.0267 -117.0241 3.2065 -113.7567 66.6541 2.0152 -177.5739 125.0369 -54.5522 -0.8247 177.6389 178.7693 -2.7671 0.6216 -178.395 -177.7961 3.1872 126.393 -111.0464 10.9631 -55.481 67.0795 -170.9109 -0.1775 178.9502 -179.7952 -0.6675 -3.6954 176.4464 175.8361 -4.0221 5.1963 -175.567 -173.7161 5.5205 -176.3662 4.2838 3.486 -175.864 -6.7239 173.093 174.014 -6.1692 -178.5932 1.5773 0.7237 -179.1058 101.1051 -18.8642 -139.9471 -78.2522 161.7785 40.6956 0.6809 119.4506 -118.2538 -179.4946 -60.725 61.5707 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 241 252 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 42 42 42 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= 16290 NPrTT= 83994 LenC2= 13604 LenP2D= 42649. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.42D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00075 0.00182 0.00427 0.00664 0.00705 0.00885 0.00993 0.01088 0.01145 0.01235 0.01302 0.01410 0.01464 0.01555 0.01633 0.01675 0.01724 0.01730 0.02192 0.03039 0.03521 0.03613 0.03909 0.04082 0.04444 0.04599 0.05093 0.05501 0.05672 0.05847 0.06133 0.06817 0.07090 0.07258 0.07390 0.07574 0.07598 0.07758 0.08098 0.08560 0.10005 0.10746 0.11927 0.13056 0.14668 0.15122 0.15321 0.15913 0.15949 0.15992 0.16015 0.16035 0.16048 0.16469 0.16518 0.16610 0.18706 0.19928 0.20731 0.22119 0.23646 0.23875 0.24210 0.24688 0.24808 0.24950 0.24980 0.24999 0.25037 0.25245 0.25267 0.25623 0.26414 0.26876 0.28402 0.30693 0.30810 0.31584 0.31830 0.32176 0.32315 0.32566 0.32584 0.32602 0.32859 0.33133 0.33377 0.33461 0.33520 0.33556 0.33567 0.33762 0.33913 0.34027 0.34089 0.34211 0.34272 0.34330 0.34810 0.37191 0.37796 0.38161 0.40680 0.40759 0.42683 0.43685 0.44156 0.45213 0.47667 0.48741 0.49647 0.50833 0.52086 0.53502 0.55098 0.65516 0.74941 0.94868 0.96805 RFO step: Lambda=-8.28117457D-08. 1 2 0.00095430 0.00000088 0.00000048 0.00000022 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 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 2.74250 1.90146 2.76617 1.89546 2.42835 2.62007 2.80080 2.42675 2.41218 2.64022 2.78155 2.60290 2.78047 2.60951 1.93016 3.00247 2.94725 2.09424 2.84096 2.10344 2.65363 2.09385 2.08047 2.74179 2.85595 2.67702 2.76094 2.75074 2.80392 2.10183 2.08128 2.86536 2.63369 2.84974 2.87164 2.08908 2.08123 2.08967 2.08404 2.08622 2.08478 2.07926 2.08243 2.08054 1.83106 1.86617 2.16796 2.00078 1.92171 2.36027 2.11941 2.07907 2.08350 1.99539 1.94622 1.90829 1.86555 1.82881 1.91506 1.96049 1.94158 1.93476 1.78055 1.89882 1.94238 1.92209 1.90572 2.45532 1.77259 1.91811 1.93177 1.96178 1.99406 1.88370 1.83412 2.21847 2.23025 1.86330 2.23610 2.18375 1.89988 2.29254 2.09035 2.12710 2.14339 2.01262 1.96968 1.93066 1.85682 1.90935 1.91760 1.87696 2.14695 2.11488 2.02110 2.10734 2.06443 2.11141 2.12736 2.00618 2.14878 2.11721 2.12626 2.03971 1.93643 1.91576 1.93862 1.91128 1.85462 1.90603 1.90584 1.90254 1.98180 1.86872 1.90358 1.89803 1.93648 1.94092 1.80341 1.90522 1.94131 1.93534 1.00540 2.98900 -1.12300 1.09744 -1.04815 -3.08160 -0.19010 2.99494 1.21068 -0.91349 -2.99056 -0.00770 3.12425 -3.12291 0.00904 0.23905 -1.84125 2.36297 -2.93773 1.26516 -0.81380 -0.00962 3.14034 -3.11716 0.03281 1.01763 3.13629 -1.02601 -2.17697 -0.05831 2.06257 -0.07474 3.06239 3.11999 -0.02606 -1.67662 2.52606 0.47209 2.44405 0.36354 -1.69043 0.41218 -1.66833 2.56089 -2.55615 -0.50724 1.64695 -0.36367 1.68524 -2.44376 1.61008 -2.62419 -0.47000 -2.31737 0.83859 -0.22355 2.93241 1.79893 -1.32830 -0.00452 3.11039 3.12279 -0.04549 -0.00134 -3.11089 -3.11600 0.05763 2.28486 -1.84090 0.21582 -0.88934 1.26809 -2.95838 0.00669 3.12058 3.14023 -0.02907 -0.01164 3.11680 3.13976 -0.01499 0.05882 -3.10670 -3.04784 0.06983 3.14104 0.00098 0.01274 -3.12733 -0.05042 3.04414 3.11463 -0.07400 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0.00002 0.00001 -0.00008 -0.00002 0.00002 0.00000 -0.00005 0.00000 0.00000 -0.00004 -0.00001 0.00008 0.00000 -0.00001 0.00007 0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00005 -0.00001 0.00001 0.00002 -0.00002 -0.00003 -0.00003 0.00005 0.00002 0.00000 -0.00007 -0.00003 0.00001 0.00002 0.00001 0.00007 -0.00004 0.00002 0.00000 0.00000 0.00000 -0.00019 0.00011 0.00008 0.00001 -0.00005 -0.00001 -0.00001 0.00005 0.00008 0.00004 -0.00002 -0.00001 -0.00004 -0.00006 0.00001 0.00004 0.00007 -0.00002 -0.00003 -0.00008 -0.00005 -0.00002 0.00008 0.00007 0.00004 0.00000 0.00009 -0.00006 -0.00012 0.00002 0.00004 -0.00005 0.00000 0.00002 -0.00001 -0.00001 -0.00003 0.00003 -0.00002 0.00001 0.00000 -0.00012 -0.00006 -0.00005 0.00003 0.00009 0.00012 0.00002 0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00003 -0.00001 0.00000 0.00004 -0.00016 0.00013 0.00000 0.00002 0.00000 0.00013 0.00002 -0.00016 0.00002 -0.00006 0.00012 -0.00016 0.00013 -0.00008 0.00005 0.00004 0.00002 -0.00005 -0.00005 -0.00001 -0.00074 -0.00074 -0.00076 0.00052 0.00061 0.00052 0.00264 0.00214 -0.00171 -0.00171 -0.00173 0.00088 0.00128 -0.00033 0.00007 -0.00073 -0.00088 -0.00077 0.00089 0.00073 0.00085 0.00022 -0.00084 -0.00135 -0.00240 0.00013 0.00020 0.00014 0.00105 0.00113 0.00107 0.00008 -0.00009 -0.00085 -0.00101 0.00026 0.00022 0.00033 0.00016 0.00012 0.00023 0.00025 0.00021 0.00032 0.00021 0.00033 0.00019 0.00033 0.00045 0.00032 0.00025 0.00037 0.00023 -0.00059 -0.00118 -0.00057 -0.00117 -0.00065 -0.00125 -0.00032 -0.00029 0.00028 0.00030 0.00045 0.00080 0.00043 0.00077 -0.00098 -0.00112 -0.00090 -0.00095 -0.00109 -0.00087 -0.00042 -0.00072 0.00060 0.00030 0.00102 0.00091 -0.00022 -0.00033 -0.00039 -0.00060 -0.00002 -0.00022 0.00020 0.00015 0.00030 0.00025 -0.00051 0.00002 -0.00031 0.00022 0.00023 -0.00027 0.00028 -0.00022 0.00153 0.00136 0.00156 0.00148 0.00131 0.00150 0.00139 0.00118 0.00112 0.00156 0.00135 0.00129 2.74231 1.90147 2.76632 1.89543 2.42837 2.62008 2.80072 2.42673 2.41219 2.64022 2.78150 2.60291 2.78047 2.60947 1.93015 3.00255 2.94726 2.09422 2.84102 2.10347 2.65362 2.09383 2.08049 2.74180 2.85590 2.67701 2.76095 2.75076 2.80390 2.10180 2.08125 2.86541 2.63372 2.84974 2.87157 2.08904 2.08123 2.08970 2.08405 2.08629 2.08474 2.07927 2.08244 2.08055 1.83105 1.86598 2.16808 2.00085 1.92172 2.36022 2.11941 2.07906 2.08356 1.99548 1.94626 1.90827 1.86554 1.82877 1.91500 1.96050 1.94162 1.93483 1.78053 1.89879 1.94230 1.92203 1.90570 2.45540 1.77266 1.91815 1.93177 1.96186 1.99399 1.88358 1.83414 2.21851 2.23019 1.86330 2.23612 2.18374 1.89987 2.29250 2.09038 2.12708 2.14340 2.01262 1.96956 1.93060 1.85677 1.90938 1.91769 1.87709 2.14697 2.11489 2.02107 2.10735 2.06441 2.11142 2.12738 2.00617 2.14878 2.11724 2.12609 2.03984 1.93643 1.91578 1.93861 1.91141 1.85464 1.90587 1.90586 1.90249 1.98192 1.86857 1.90371 1.89796 1.93653 1.94096 1.80343 1.90517 1.94126 1.93533 1.00466 2.98826 -1.12375 1.09796 -1.04755 -3.08108 -0.18746 2.99708 1.20897 -0.91520 -2.99229 -0.00682 3.12553 -3.12325 0.00911 0.23831 -1.84214 2.36221 -2.93684 1.26589 -0.81295 -0.00940 3.13951 -3.11850 0.03040 1.01776 3.13649 -1.02587 -2.17592 -0.05718 2.06364 -0.07466 3.06231 3.11914 -0.02707 -1.67636 2.52627 0.47242 2.44420 0.36366 -1.69020 0.41243 -1.66812 2.56121 -2.55595 -0.50691 1.64715 -0.36334 1.68569 -2.44344 1.61032 -2.62382 -0.46977 -2.31796 0.83741 -0.22412 2.93124 1.79828 -1.32954 -0.00483 3.11010 3.12307 -0.04519 -0.00088 -3.11009 -3.11557 0.05841 2.28388 -1.84202 0.21492 -0.89028 1.26700 -2.95924 0.00627 3.11986 3.14083 -0.02877 -0.01062 3.11771 3.13953 -0.01531 0.05843 -3.10730 -3.04785 0.06961 3.14124 0.00113 0.01304 -3.12707 -0.05093 3.04417 3.11431 -0.07377 3.13027 0.03222 -0.01284 -3.11090 2.14577 0.03083 -2.07859 -0.99434 -3.10928 1.06449 -0.94498 1.09090 -3.07355 2.20126 -2.04605 0.07269 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000011 0.003981 0.000954 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.682544e-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 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 14 14 15 16 17 17 18 19 19 21 22 22 22 23 23 23 24 24 24 10 32 17 36 16 20 24 18 21 11 12 14 9 21 29 10 12 25 11 26 13 27 28 15 17 15 16 18 19 30 31 20 20 22 23 33 34 35 37 38 39 40 41 42 1.4513 1.0062 1.4638 1.003 1.285 1.3865 1.4821 1.2842 1.2765 1.3971 1.4719 1.3774 1.4714 1.3809 1.0214 1.5888 1.5596 1.1082 1.5034 1.1131 1.4042 1.108 1.1009 1.4509 1.5113 1.4166 1.461 1.4556 1.4838 1.1122 1.1014 1.5163 1.3937 1.508 1.5196 1.1055 1.1013 1.1058 1.1028 1.104 1.1032 1.1003 1.102 1.101 -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 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 10 17 20 11 11 12 9 9 21 8 8 8 10 10 12 1 1 1 9 9 11 7 7 10 7 7 7 9 9 27 11 11 15 7 7 15 13 13 14 3 3 14 2 2 2 13 13 30 5 5 15 16 16 20 4 4 18 6 6 8 19 19 19 33 33 34 21 21 21 37 37 38 4 4 4 40 40 41 1 2 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 32 36 24 12 14 14 21 29 29 10 12 25 12 25 25 9 11 26 11 26 26 10 13 13 9 27 28 27 28 28 15 17 17 15 16 16 14 18 18 14 19 19 13 30 31 30 31 31 15 20 20 20 22 22 18 19 19 8 23 23 33 34 35 34 35 35 37 38 39 38 39 39 40 41 42 41 42 42 104.9118 106.9236 124.2152 114.6362 110.106 135.2337 121.4334 119.1218 119.376 114.3275 111.5102 109.3372 106.8883 104.7834 109.7248 112.3276 111.2445 110.8537 102.0182 108.7946 111.2902 110.1274 109.1895 140.6794 101.5618 109.8997 110.6824 112.4015 114.2509 107.9279 105.0874 127.109 127.7838 106.7593 128.1193 125.1196 108.855 131.3526 119.7683 121.8738 122.807 115.3147 112.8544 110.6188 106.388 109.3975 109.8702 107.5422 123.0113 121.1736 115.8006 120.7417 118.2833 120.9749 121.8887 114.9457 123.1159 121.3069 121.8257 116.8669 110.949 109.7652 111.0745 109.5085 106.2617 109.2075 109.1968 109.0078 113.5485 107.0699 109.0669 108.7493 110.9524 111.2066 103.3279 109.161 111.2288 110.8867 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 32 32 32 36 36 36 24 24 20 20 20 12 12 14 14 11 11 11 14 14 14 11 11 12 12 21 21 21 29 29 29 9 9 29 29 8 8 8 12 12 12 25 25 25 8 8 8 10 10 10 25 25 25 1 1 9 9 26 26 7 7 10 10 11 11 17 17 11 11 11 15 15 15 7 7 16 16 7 7 15 15 13 13 14 14 3 3 14 14 5 5 15 15 16 16 22 22 16 16 16 20 20 20 6 6 6 8 8 1 1 1 2 2 2 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 10 10 10 17 17 17 20 20 24 24 24 11 11 11 11 12 12 12 12 12 12 14 14 14 14 9 9 9 9 9 9 21 21 21 21 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 15 15 15 15 17 17 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 23 23 23 23 23 9 11 26 13 30 31 18 19 40 41 42 10 13 10 13 9 27 28 9 27 28 15 16 15 16 10 12 25 10 12 25 6 23 6 23 1 11 26 1 11 26 1 11 26 7 27 28 7 27 28 7 27 28 7 13 7 13 7 13 15 17 15 17 14 18 14 18 2 30 31 2 30 31 13 18 13 18 3 19 3 19 5 20 5 20 20 22 20 22 4 19 4 19 4 18 4 18 33 34 35 33 34 35 37 38 39 37 38 57.6052 171.2569 -64.3429 62.8787 -60.0547 -176.5628 -10.8918 171.5973 69.3669 -52.3394 -171.3467 -0.4414 179.0064 -178.9298 0.518 13.6963 -105.496 135.3883 -168.3195 72.4882 -46.6275 -0.5512 179.9285 -178.6 1.8798 58.3059 179.696 -58.7863 -124.7312 -3.3411 118.1766 -4.2825 175.4622 178.7621 -1.4931 -96.0633 144.7323 27.0487 140.0336 20.8292 -96.8544 23.616 -95.5884 146.728 -146.4567 -29.0626 94.3634 -20.837 96.5571 -140.0169 92.2508 -150.3552 -26.9292 -132.7754 48.0477 -12.8085 168.0146 103.0712 -76.1057 -0.2588 178.2122 178.9229 -2.6062 -0.0767 -178.2407 -178.5337 3.3022 130.913 -105.4759 12.3656 -50.9552 72.656 -169.5025 0.3834 178.7958 179.922 -1.6656 -0.6668 178.5797 179.8948 -0.8588 3.3703 -178.0008 -174.6281 4.0008 179.9684 0.0561 0.7297 -179.1825 -2.8887 174.4165 178.4551 -4.2397 179.3382 1.8616 -0.7519 -178.2286 122.8557 1.6883 -119.1834 -57.0564 -178.2237 60.9046 -54.2229 62.4365 -176.1655 126.0338 -117.3068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 316.18099999999976 AuxInfo=1/0/N:22,23,24,12,17,19,21,13,9,15,11,14,16,10,18,20,8,7,2,6,3,1,5,4/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,16.3,20.1,21.1,23.1/rA:42OOO1OO1O1NNCCC3CC3C3C3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s9;s7s10;s7s9;s11;s7;s13s14;s3s14;s2s13;s5s15;s16;s4s18s19;s6s8;s19;s21;s4;s9;s10;s12;s12;s8;s17;s17;s1;s22;s22;s22;s2;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.938100 0.000000 6.137215 6.673607 0.000000 8.049886 5.654083 4.682177 0.000000 6.247761 2.861173 5.432747 2.882960 0.000000 3.909632 8.036432 7.224962 10.674327 9.352938 0.000000 3.294765 4.589394 2.971777 5.528991 4.605676 5.146643 0.000000 3.555509 6.501425 5.442509 8.796023 7.594888 2.274386 3.409235 0.000000 2.459991 5.862886 4.746239 7.909565 6.717200 2.765815 2.382030 1.469975 0.000000 1.428661 4.505062 5.297253 7.484120 5.785002 3.655416 2.380963 2.517172 1.587328 0.000000 2.353392 3.594580 4.324033 5.999483 4.370264 4.991437 1.407735 3.454032 2.429230 1.490470 0.000000 3.437093 5.899638 3.202519 6.762149 6.073625 4.101325 1.474368 2.500652 1.561052 2.537646 2.422607 0.000000 3.273993 2.421653 4.665425 5.097600 3.070891 6.342113 2.277716 4.776978 3.827640 2.724103 1.398745 3.630130 0.000000 4.393785 4.402087 2.357357 4.178265 3.633351 6.505451 1.365675 4.684768 3.744151 3.592892 2.269672 2.631557 2.315450 0.000000 4.395367 3.128632 3.663141 3.769378 2.365110 7.149568 2.242897 5.388282 4.436977 3.749931 2.259877 3.710959 1.428259 1.424314 0.000000 5.739338 5.624018 1.214057 3.686982 4.223049 7.442675 2.570954 5.592917 4.766554 4.941307 3.722132 3.353942 3.746779 1.485751 2.573256 0.000000 3.650124 1.427242 6.128304 5.774722 3.179180 7.053785 3.724080 5.717101 4.858415 3.442353 2.574363 4.978280 1.492720 3.771299 2.625977 5.145861 0.000000 5.738613 3.340590 4.220992 2.524527 1.217873 8.600323 3.622422 6.792736 5.881986 5.172801 3.689735 5.056115 2.616338 2.503997 1.452872 3.009735 3.292763 0.000000 6.785568 5.717671 2.393709 2.288570 3.635844 8.849211 3.804829 6.971805 6.126204 6.073840 4.698763 4.787303 4.296976 2.484263 2.891049 1.481376 5.472699 2.550093 0.000000 6.780084 4.837049 3.613082 1.363533 2.395543 9.311987 4.167566 7.439524 6.547879 6.157587 4.681901 5.417564 3.892259 2.818254 2.499334 2.493449 4.776496 1.523721 1.363023 0.000000 4.148533 7.615520 6.707112 10.183901 8.913489 1.217174 4.733230 1.408817 2.497850 3.465019 4.665841 3.710113 5.999383 6.045961 6.724192 6.938461 6.791104 8.147224 8.341650 8.823995 0.000000 8.125898 7.156398 2.857167 2.696933 4.882184 9.922952 5.072369 8.065015 7.279825 7.416174 6.102251 5.824420 5.781647 3.841597 4.380660 2.523026 6.955627 3.921275 1.490426 2.488870 9.403048 0.000000 5.512605 8.449635 7.567570 11.095163 9.852364 2.413315 5.839261 2.452214 3.827790 4.698268 5.806771 4.848829 7.062658 7.065396 7.744447 7.865778 7.811531 9.112257 9.248765 9.756653 1.497909 10.251090 0.000000 8.536279 5.398547 6.009111 1.455093 2.597425 11.461489 6.386847 9.608986 8.719035 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5.835470 5.847376 3.871026 4.424147 2.568294 7.035856 3.944161 1.508017 2.525831 9.640685 0.000000 4.939025 8.956104 7.959670 11.589238 10.289189 2.446293 6.046910 2.472385 3.852750 4.568102 5.916044 4.958538 7.253478 7.400262 8.061918 8.255674 7.960100 9.505129 9.691319 10.207092 1.519605 10.739144 0.000000 8.766345 5.496140 6.160233 1.482119 2.746906 11.156647 6.520924 10.105012 8.803932 8.223737 6.726732 7.860076 5.611956 5.226558 4.472763 5.028349 5.922717 3.030913 3.747843 2.535741 11.169048 4.213694 12.502603 0.000000 2.486980 6.448220 5.038135 8.191001 7.047087 2.826526 2.872785 2.114930 1.108223 2.156653 2.896534 2.197101 4.177488 4.127895 4.773406 5.065492 5.155933 6.177606 6.402184 6.830205 2.783970 7.543462 4.177223 9.054527 0.000000 2.120200 4.687285 5.836628 8.026295 6.229609 2.994581 3.019247 2.629103 2.214257 1.113092 2.171240 3.078216 3.222950 4.188218 4.291989 5.477578 3.790964 5.669782 6.629418 6.697757 3.024438 7.983841 4.273333 8.686815 3.020027 0.000000 4.459926 6.340729 3.225817 7.055445 6.516952 4.745547 2.122388 2.613261 2.230972 3.112376 3.052437 1.108017 4.198528 3.067590 4.183741 3.545522 5.563215 5.440775 4.981959 5.718855 3.976728 5.929631 4.872320 8.186884 3.089580 3.301154 0.000000 4.413448 6.767763 2.802368 6.860569 6.548611 4.930132 2.126814 3.098339 2.248328 3.431505 3.241166 1.100939 4.336633 2.947502 4.178243 3.251205 5.749961 5.394602 4.706659 5.538507 4.375800 5.577082 5.439924 8.010738 2.433285 4.108330 1.786270 0.000000 4.349059 7.623090 5.397961 9.281138 8.392544 3.225013 3.881188 1.021397 2.161231 3.353219 4.225556 2.601864 5.599668 5.135167 6.047934 5.791136 6.681768 7.437856 7.249548 7.914962 2.081794 8.204543 2.610665 10.330071 2.867915 3.295465 2.326241 3.085618 0.000000 3.824522 2.127542 6.589884 5.885745 3.269336 6.556676 4.282490 6.623014 5.357896 4.082011 3.228513 5.543143 2.153524 4.238164 3.060909 5.516813 1.112241 3.533383 5.774469 4.979391 7.102964 7.240744 8.566396 5.829156 5.435950 4.579952 6.244673 6.138306 7.339924 0.000000 2.960072 2.065288 6.816690 6.897645 4.282616 5.442920 4.082903 5.662642 4.659880 3.127658 2.743989 5.120613 2.151404 4.459459 3.524453 5.889353 1.101365 4.380407 6.438782 5.839012 5.982461 7.946647 7.347370 7.013599 4.975136 3.258296 5.647656 5.957732 6.395590 1.785643 0.000000 1.006208 5.755830 7.001401 9.194851 7.286500 1.853533 4.180482 3.088259 2.632096 1.967277 3.269055 4.074034 4.234498 5.390727 5.430807 6.687583 4.487110 6.800183 7.844003 7.877967 2.784967 9.199418 4.195567 9.750291 2.521804 2.364027 4.734245 4.732446 4.099653 4.789503 3.807317 0.000000 8.911904 7.631777 3.693849 2.711780 5.188065 10.666879 5.777045 9.058278 7.906882 8.085717 6.741797 6.552323 6.353174 4.522663 4.928983 3.321120 7.447961 4.289208 2.165255 2.831832 10.342999 1.105492 11.498437 4.012330 8.066922 8.706448 6.778413 6.206796 9.002670 7.495699 8.413539 9.726038 0.000000 8.499259 7.841779 2.408121 3.838902 5.834520 9.865529 5.098702 8.005358 7.048394 7.476780 6.294739 5.554801 6.244349 4.047176 4.900452 2.597825 7.559321 4.706540 2.147170 3.424345 9.354315 1.101338 10.360232 5.303853 7.325339 8.008442 5.574225 5.155766 7.782975 7.810946 8.387389 9.201714 1.802285 0.000000 9.105860 7.422821 3.656765 2.753678 5.168006 10.738657 5.771925 8.974081 7.969294 8.081582 6.744044 6.532579 6.363950 4.516520 4.937646 3.300323 7.474039 4.292598 2.167068 2.858880 10.296635 1.105808 11.348549 4.137136 8.362527 8.494599 6.487339 6.384720 8.800946 7.758917 8.395628 9.903908 1.769058 1.799192 0.000000 5.485778 1.003036 6.498831 4.735430 1.877959 7.986617 4.765288 7.580457 6.421138 5.187629 4.025366 6.178689 2.670272 4.260010 2.883397 5.283713 2.000893 2.650837 5.152207 4.086508 8.266619 6.536962 9.610461 4.513904 6.826523 5.356462 6.552022 6.863707 8.071902 2.370391 2.886515 6.436657 6.905755 7.282580 6.728372 0.000000 5.209939 9.028306 8.722548 12.107079 10.617324 2.733144 6.630006 3.223824 4.527497 4.923573 6.322872 5.687775 7.579405 7.974626 8.502538 8.921965 8.123565 9.930743 10.317115 10.735108 2.151167 11.426554 1.102827 12.947885 4.934426 4.424370 5.551376 6.299445 3.418453 8.780496 7.401629 4.425599 12.213864 11.109973 11.980384 9.761953 0.000000 5.441502 9.769147 8.564203 12.308646 11.047708 2.780703 6.740465 3.170605 4.445850 5.270992 6.636436 5.596303 7.986981 8.100562 8.792880 8.919364 8.682853 10.245260 10.371697 10.922769 2.149596 11.385413 1.103981 13.230377 4.518796 5.132182 5.626185 5.916649 3.347209 9.191331 8.066253 4.611573 12.089519 10.963542 12.059177 10.414190 1.774759 0.000000 5.589427 9.279081 7.645589 11.516085 10.437807 3.364999 6.072453 2.595034 4.065640 4.959894 6.154630 4.864345 7.511264 7.366365 8.163017 8.069637 8.359818 9.575870 9.520907 10.148330 2.205871 10.464889 1.103220 12.519557 4.531941 4.626650 4.563024 5.293270 2.284874 9.033098 7.839757 4.972075 11.278386 10.008863 11.025653 9.874051 1.796725 1.794108 0.000000 8.738450 4.976367 6.562439 2.138604 2.483538 11.138365 6.635328 10.140980 8.894940 8.171730 6.699989 8.017046 5.505640 5.406618 4.503856 5.382624 5.654339 3.068549 4.218086 2.930894 11.162149 4.829191 12.470901 1.100295 9.245032 8.509289 8.266854 8.308928 10.372049 5.680235 6.706743 9.722588 4.828013 5.901386 4.614284 3.989942 12.830667 13.259240 12.494763 0.000000 8.370413 5.258559 6.390511 2.143044 2.565936 10.872032 6.451283 10.003219 8.634016 7.997875 6.530912 7.824419 5.364346 5.237844 4.361342 5.219652 5.541167 2.993646 4.084610 2.829868 10.996086 4.717043 12.391427 1.101977 8.770994 8.549926 8.289700 7.955383 10.325656 5.254612 6.638551 9.366277 4.406807 5.760118 4.865134 4.290287 12.841842 13.064774 12.497139 1.794699 0.000000 9.825592 6.572759 6.786810 2.039890 3.844833 12.189435 7.472742 11.069804 9.775579 9.267591 7.766404 8.760385 6.689795 6.141556 5.504116 5.756326 7.020826 4.081739 4.359905 3.349451 12.169601 4.470025 13.487740 1.100977 10.008053 9.741732 9.058873 8.834903 11.251995 6.897246 8.112738 10.805403 4.093967 5.563647 4.261550 5.583306 13.960994 14.206222 13.467439 1.816611 1.814277 0.000000 0.4672028 0.1273878 0.1026969 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= 263 263 264 264 264 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 16290 NPrTT= 83994 LenC2= 13499 LenP2D= 42278. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.48D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 263 263 263 263 263 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1179.37754989562 -1179.43718639481 -0.059636499186 -1179.51493584197 -0.077749447158 -1177.74450591937 1.770429922595 -1179.75010978383 -2.005603864458 -1179.50269617744 0.247413606389 -1179.80955217490 -0.306855997456 -1179.84881822446 -0.039266049567 -1179.85619239473 -0.007374170268 -1179.85798692474 -0.001794530005 -1179.85810329607 -0.000116371338 -1179.85811456444 -0.000011268367 -1179.85829362079 -0.000179056353 -1179.85829249462 0.000001126170 -1179.85829433764 -0.000001843017 -1179.85829430863 0.000000029008 -1179.85829458204 -0.000000273405 -1179.85829460077 -0.000000018731 -1179.85829460182 -0.000000001045 -1179.85829460196 -0.000000000141 -1179.85829460197 -0.000000000016 -1179.85829460 21 1.175662021644e+03 -6.964463033325e+03 2.506335526039e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509953. IVT= 250474 IEndB= 250474 NGot= 939524096 MDV= 208640972 LenX= 208640972 LenY= 208564355 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.84753925e-01 -4.70163383e-01 -8.56569853e-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 8 8 8 8 8 8 7 7 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 0.001161999 0.016062757 0.026449035 -0.015053717 0.013171169 -0.023499532 0.034275230 -0.084706938 -0.004737974 -0.005497416 -0.000436295 0.000103881 -0.028472025 0.082116063 -0.008270812 0.036089473 0.008489170 0.062570293 0.007905955 0.004177907 -0.001135243 0.007125227 -0.004013987 0.009835716 0.003935682 -0.001068094 -0.007086046 -0.003454053 -0.006345538 -0.000866502 -0.004283034 -0.012249517 -0.006231507 -0.003650650 -0.009791716 0.004719029 0.013826633 0.003367661 0.003520976 -0.013819795 0.002852786 0.000065549 -0.000166519 -0.012809244 0.001366332 -0.021534923 0.088755161 0.005172638 0.007409032 0.007181592 0.007065867 0.032149517 -0.077801224 0.006938958 0.015464180 -0.021195213 -0.000710599 0.008350010 0.007532552 0.001097647 -0.044848946 -0.004414505 -0.048504604 -0.007973850 -0.009187864 -0.005131551 0.017019682 -0.003334698 -0.010953017 -0.017393032 -0.002213615 -0.000366538 -0.004339818 0.003741343 -0.016066222 0.000460726 -0.005696239 -0.003423063 0.000572412 0.005344328 0.003016068 -0.001246079 0.004483286 -0.005061911 0.000090845 -0.001762918 -0.006791961 0.003438952 -0.001160886 0.003866894 -0.001918090 -0.006193749 0.006524512 0.005541158 0.000623298 0.000448960 -0.002704575 -0.000848637 0.003531150 0.003545737 0.000909960 0.001105877 -0.002327029 0.001181241 0.000258041 0.000268161 -0.001021710 0.002565252 -0.002493446 0.000622209 0.002124545 -0.003701281 -0.003151938 -0.001156827 -0.003467603 0.003414816 -0.002249788 -0.002514017 0.004562404 -0.001508782 -0.002359357 0.004972324 0.001492289 -0.005411353 0.005842497 -0.000087030 0.088755161 0.019339271 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1179.89361538932 -1179.89363836450 -0.000022975180 -1179.89363789578 0.000000468717 -1179.89363836886 -0.000000473080 -1179.89363849503 -0.000000126168 -1179.89363854470 -0.000000049673 -1179.89363854573 -0.000000001027 -1179.89363854585 -0.000000000124 -1179.89363854587 -0.000000000023 -1179.89363854589 -0.000000000017 -1179.89363855 10 1.174536319976e+03 -6.938510321561e+03 2.494053029210e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509953. IVT= 250474 IEndB= 250474 NGot= 939524096 MDV= 208640972 LenX= 208640972 LenY= 208564355 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= 38226 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 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 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 V V V V V V V V V V V V V -18.813015 -18.777945 -18.765868 -18.759634 -18.752340 -18.729426 -14.086753 -14.065130 -10.035833 -10.014638 -9.998374 -9.991193 -9.980497 -9.980263 -9.979428 -9.958627 -9.955969 -9.953164 -9.938236 -9.930443 -9.929702 -9.928020 -9.927484 -9.887879 -0.990150 -0.980511 -0.962223 -0.958281 -0.942574 -0.925592 -0.899374 -0.880469 -0.795905 -0.759951 -0.736168 -0.712669 -0.689229 -0.670832 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0.304829 0.312257 0.317408 0.321611 0.326879 0.329125 0.337246 0.341423 0.348823 0.355363 0.363313 0.374833 0.378551 0.383237 0.387779 0.394202 0.399930 0.412587 0.422213 0.428391 0.431869 0.434964 0.456460 0.462249 0.469302 0.475544 0.481639 0.489757 0.504111 0.504748 0.521885 0.527190 0.539909 0.554289 0.559842 0.571209 0.576075 0.582900 0.599206 0.603900 0.637016 0.651415 0.661429 0.669614 0.684072 0.687669 0.719657 0.730958 0.747741 0.756012 0.766210 0.782672 0.789708 0.799605 0.804008 0.806335 0.830177 0.834367 0.845010 0.856899 0.874230 0.881185 0.889893 0.897183 0.912032 0.917427 0.931271 0.935715 0.945395 0.964426 0.977678 1.003082 1.011018 1.022855 1.034099 1.042187 1.054046 1.065570 1.072550 1.078593 1.085392 1.089550 1.092991 1.096990 1.123663 1.126697 1.146111 1.148111 1.154811 1.157543 1.180337 1.186167 1.194280 1.209812 1.231385 1.270651 1.274509 1.309928 1.317477 1.379164 1.388835 1.486115 1.527555 1.635078 1.653844 1.680368 1.700517 1.753347 1.794386 22.286258 22.378154 22.475574 22.510601 22.514504 22.553583 22.574180 22.586059 22.592230 22.602775 22.636046 22.640209 22.663038 22.700472 22.750943 22.809204 31.450572 31.505617 41.514441 41.518581 41.530167 41.536419 41.545540 41.571173 29.116292 29.117063 29.117650 29.117498 29.117517 29.118623 22.043683 22.045386 15.958726 15.954648 15.954922 15.955152 15.958291 15.958441 15.957248 15.950933 15.952408 15.958299 15.958737 15.953865 15.953250 15.954995 15.950610 15.955625 2.498747 2.389286 2.479078 2.235688 2.443751 2.477190 2.524793 2.126493 1.613860 1.632848 1.785195 1.595127 1.587285 1.736668 1.621289 1.747388 1.616308 1.651184 1.726946 1.594295 1.653172 1.590531 1.533986 1.369309 1.579893 1.487024 1.630311 1.657690 1.816087 1.228000 1.568902 1.294762 1.222084 1.429253 1.436853 1.497943 1.371026 1.349360 1.566815 1.282309 1.971645 1.696852 1.856985 1.396699 1.567917 1.381325 1.606950 1.484223 1.525877 1.524611 1.505994 1.814124 2.121111 2.136532 2.045622 2.037312 1.769963 2.399288 2.088723 2.305597 2.019201 2.339459 1.662051 2.281514 2.059383 2.081206 1.885379 1.807156 1.872949 1.443760 2.111419 1.475622 1.662559 1.440229 1.493381 1.717927 1.497048 1.443376 1.701167 1.414552 1.814782 1.568022 1.602815 1.438605 1.520236 1.850426 1.473009 1.144851 1.762042 2.001318 1.404449 1.546568 1.355489 1.340381 1.501491 1.431629 1.221588 1.682058 1.712778 1.814161 1.976374 1.856605 1.534593 1.527855 1.459364 1.580314 1.690655 1.799884 1.360430 1.704671 1.859864 1.532818 1.481225 1.753273 1.715384 1.374318 2.005916 2.033445 2.096568 1.645838 1.611726 1.824952 2.036022 1.976298 2.325241 1.752497 1.818525 1.992995 2.551338 2.505114 1.663881 1.981100 2.166221 2.088459 2.056495 2.147790 1.708298 2.138066 1.828219 1.813193 2.194006 2.147096 2.840856 2.973578 2.271909 2.157855 2.022207 1.976123 2.293818 1.842772 2.123697 2.505133 2.357016 2.738351 2.363460 2.439309 2.644761 2.113107 2.050912 2.480181 2.664505 2.370255 2.516662 2.230211 2.434108 2.528460 2.594181 2.618792 2.359834 2.572915 2.690864 2.665457 2.611559 2.607800 2.809336 2.640720 2.661778 2.622168 2.616673 2.725682 2.846778 2.761578 2.765007 2.846664 2.808929 2.941093 2.818106 2.667361 3.065042 2.633879 2.723827 2.823541 2.732338 2.683586 2.797256 2.597451 2.752166 2.728038 2.661441 2.803240 2.735209 2.883430 2.762137 2.800776 2.855031 2.924210 2.939803 2.929391 2.937222 2.925081 2.917136 2.996213 2.887614 2.679495 2.968478 3.088703 3.013085 3.273208 3.029739 3.341230 4.185733 3.250560 5.073192 4.897747 5.163720 5.249958 4.973621 5.378692 57.416953 57.406201 57.414741 57.395899 57.410509 57.411713 57.412846 57.387873 57.395470 57.389177 57.389770 57.389357 57.397112 57.402063 57.389196 57.391286 80.073892 80.072680 105.847161 105.847694 105.845048 105.845214 105.846606 105.838920 1.174536319976D+03 PT18328.600S Sun Nov 5 13:09:41 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O O O N N 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 -0.428480 -0.442237 -0.176478 -0.230005 -0.226756 -0.236396 -0.237947 -0.395571 -0.154330 -0.270041 0.286723 -0.436470 0.188380 0.060254 0.125720 -0.070100 -0.488226 -0.107231 0.277538 0.076710 0.252465 -0.810339 -0.808425 -0.502002 0.301904 0.248551 0.257485 0.267498 0.306862 0.209348 0.229379 0.358201 0.241342 0.259248 0.239843 0.372522 0.264130 0.244227 0.241554 0.243207 0.241524 0.226421 0.00000 -18.72943 -14.08675 -14.06513 -10.03583 -10.01464 -9.99837 -9.99119 -9.98050 -9.98026 -9.97943 -9.95863 -9.95597 -9.95316 -9.93824 -9.93044 -9.92970 -9.92802 -9.92748 -9.88788 -0.99015 -0.98051 -0.96222 -0.95828 -0.94257 -0.92559 -0.89937 -0.88047 -0.79591 -0.75995 -0.73617 -0.71267 -0.68923 -0.67083 -0.66438 -0.63617 -0.62707 -0.59593 -0.59101 -0.56812 -0.55226 -0.52964 -0.50820 -0.49629 -0.49222 -0.47768 -0.46162 -0.46048 -0.44435 -0.43547 -0.43161 -0.42710 -0.42468 -0.41774 -0.40347 -0.39870 -0.39593 -0.39254 -0.38510 -0.38273 -0.37906 -0.37746 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0.68407 0.68767 0.71966 0.73096 0.74774 0.75601 0.76621 0.78267 0.78971 0.79960 0.80401 0.80633 0.83018 0.83437 0.84501 0.85690 0.87423 0.88118 0.88989 0.89718 0.91203 0.91743 0.93127 0.93572 0.94540 0.96443 0.97768 1.00308 1.01102 1.02286 1.03410 1.04219 1.05405 1.06557 1.07255 1.07859 1.08539 1.08955 1.09299 1.09699 1.12366 1.12670 1.14611 1.14811 1.15481 1.15754 1.18034 1.18617 1.19428 1.20981 1.23139 1.27065 1.27451 1.30993 1.31748 1.37916 1.38883 1.48612 1.52755 1.63508 1.65384 1.68037 1.70052 1.75335 1.79439 22.28626 22.37815 22.47557 22.51060 22.51450 22.55358 22.57418 22.58606 22.59223 22.60277 22.63605 22.64021 22.66304 22.70047 22.75094 22.80920 31.45057 31.50562 41.51444 41.51858 41.53017 41.53642 41.54554 41.57117 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13234 0.85944 0.94418 0.91734 1.06982 1.22456 1.14891 0.28093 0.45855 0.40373 1.13235 0.85949 0.94532 0.91003 1.00926 1.23497 1.19303 0.22561 0.49324 0.44592 1.13255 0.85914 0.97447 0.87657 1.29289 1.08746 0.97581 0.40575 0.26029 0.36721 1.13230 0.85941 0.94313 0.89620 1.02232 1.14907 1.26223 0.21771 0.31170 0.45569 1.13251 0.85918 0.96750 0.89457 1.30346 1.07722 0.98871 0.41193 0.25465 0.38202 1.13247 0.85928 0.96426 0.87456 1.29851 1.03716 1.05646 0.47059 0.28333 0.33037 1.15923 0.83089 0.83371 0.71337 0.99193 0.99168 1.09519 0.11570 0.12149 0.39780 1.15918 0.83113 0.82725 0.71288 0.97407 1.05939 1.07521 0.13698 0.30227 0.33127 1.17438 0.81403 0.73250 0.57847 0.80085 0.86949 0.91575 0.03182 0.04651 0.16848 1.17439 0.81398 0.73457 0.61807 0.87212 0.82967 0.86297 0.12784 0.11203 0.08214 1.17435 0.81382 0.75763 0.38005 0.93089 0.80176 0.84437 -0.14569 -0.09750 0.24256 1.17429 0.81420 0.73262 0.67410 0.78799 0.89157 0.96612 0.08835 0.12497 0.21079 1.17436 0.81375 0.74961 0.45704 0.87989 0.92340 0.78774 -0.03232 -0.09156 0.18234 1.17424 0.81379 0.75204 0.34722 0.81155 0.94961 0.85970 0.05968 -0.05863 0.19974 1.17423 0.81377 0.74173 0.48414 0.90443 0.89836 0.84722 -0.09256 -0.17297 0.25455 1.17452 0.81373 0.78201 0.34586 0.92655 0.86103 0.72041 0.15229 0.11504 0.18773 1.17434 0.81417 0.73495 0.67511 0.89180 0.84412 0.87419 0.19115 0.12623 0.15030 1.17456 0.81361 0.78356 0.39494 0.93351 0.85621 0.69922 0.19652 0.06338 0.18668 1.17436 0.81387 0.74911 0.45649 0.89528 0.90264 0.78851 -0.15534 -0.16620 0.23659 1.17447 0.81373 0.76836 0.41710 0.75592 0.94791 0.81178 0.01258 0.01745 0.20242 1.17458 0.81419 0.79821 0.22960 0.87576 0.80515 0.78876 0.04893 0.06182 0.09218 1.17416 0.81432 0.72176 0.72872 0.91840 0.89646 0.92669 0.19992 0.19422 0.22438 1.17417 0.81433 0.72541 0.72217 0.89798 0.92943 0.91696 0.18208 0.21429 0.20215 1.17439 0.81425 0.75402 0.68210 0.87699 0.77902 0.96418 0.15051 0.09513 0.19889 0.50853 0.19154 0.51142 0.25272 0.51018 0.25239 0.50911 0.20950 0.49370 0.19162 0.51130 0.27834 0.51345 0.23993 0.45977 0.16022 0.50540 0.25809 0.50555 0.23194 0.50510 0.25642 0.46742 0.16066 0.50283 0.23409 0.50230 0.23576 0.50990 0.27316 0.51000 0.23806 0.51101 0.25154 0.51371 0.25830 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 O O O O O O N N 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 -0.439811 -0.449221 -0.232132 -0.249758 -0.271757 -0.306996 -0.250992 -0.409627 -0.132277 -0.227782 0.297759 -0.464972 0.155745 0.091060 0.147105 -0.079159 -0.476353 -0.102193 0.304686 0.078272 0.310819 -0.799020 -0.778974 -0.489463 0.299932 0.235854 0.237440 0.281397 0.314681 0.210353 0.246625 0.380016 0.236507 0.262509 0.238484 0.371915 0.263080 0.261938 0.216935 0.251940 0.237448 0.227985 0.00000 9.69083534e-01 -1.99540095e+00 -5.67612378e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4632 -5.0718 -1.4427 5.8200 -108.1472 -160.9813 -138.0702 -20.2709 -18.9858 4.7723 27.5857 -25.2484 -2.3373 -20.2709 -18.9858 4.7723 6.1752 -30.4419 1.4873 47.8388 -59.7170 -54.8199 17.7890 -6.6885 16.7679 -0.7669 -8583.3687 -3052.4967 -354.2546 -545.6348 -234.0983 64.3612 -55.8308 233.3967 -114.2582 -1999.9759 -1625.6555 -497.9109 1.7078 35.0959 -11.6692 0 -1179.8936385 4.928E-9 2.208E-5 20.509309,-18.7715804,-1.7377286,-15.0708816,-14.115446,3.5481236 C01 [X(C16H18N2O6)] 0.9690835 -1.995401 -0.5676124 @ -0.000037835 -0.000022771 -0.000054243 -0.000026098 0.000011919 -0.000029692 0.000011505 -0.000021753 0.000001856 -0.000006068 -0.000004814 0.000059465 -0.000006391 -0.000006464 -0.000003703 0.000026340 0.000033024 -0.000000693 0.000003375 0.000004290 -0.000033874 0.000025349 -0.000015809 0.000003247 0.000011575 0.000013003 -0.000011916 0.000049170 0.000046154 0.000068940 -0.000014530 0.000004842 -0.000029553 -0.000006635 0.000017735 0.000024058 -0.000008601 -0.000004076 0.000008823 0.000009210 -0.000011488 0.000048441 0.000009646 -0.000000046 0.000000612 -0.000017673 0.000021248 -0.000056272 0.000020868 -0.000030695 0.000052375 -0.000010126 0.000016182 0.000029238 0.000006374 -0.000009987 -0.000003337 -0.000000887 0.000000715 -0.000030534 -0.000030802 -0.000069741 -0.000016718 0.000005047 0.000001855 0.000023492 0.000008622 -0.000003856 0.000083496 0.000004643 -0.000012721 -0.000022244 -0.000002581 -0.000000647 -0.000003390 -0.000012002 0.000009296 -0.000009031 -0.000003093 -0.000000905 -0.000001941 0.000004947 -0.000001853 -0.000005935 -0.000008849 0.000018577 -0.000011908 -0.000013284 -0.000004880 -0.000000249 -0.000010304 0.000006793 0.000003322 -0.000001080 -0.000020484 0.000006402 -0.000004611 0.000007998 -0.000015406 0.000001765 -0.000006340 -0.000010377 0.000008764 -0.000014004 -0.000016456 0.000025984 -0.000003599 0.000023043 0.000002334 0.000024048 -0.000027738 -0.000009223 0.000015442 -0.000025579 0.000003503 0.000017081 -0.000021472 -0.000000077 0.000002318 0.000003518 -0.000005012 -0.000005617 0.000005399 -0.000003258 0.000000030 -0.000003465 316.18099999999976 AuxInfo=1/0/N:22,23,24,12,17,19,21,13,9,15,11,14,16,10,18,20,8,7,2,6,3,1,5,4/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,16.3,20.1,21.1,23.1/rA:42OOO1OO1O1NNCCC3CC3C3C3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s9;s7s10;s7s9;s11;s7;s13s14;s3s14;s2s13;s5s15;s16;s4s18s19;s6s8;s19;s21;s4;s9;s10;s12;s12;s8;s17;s17;s1;s22;s22;s22;s2;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000200208 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C16H18N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.18099999999976 0 1 AuxInfo=1/0/N:22,23,24,12,17,19,21,13,9,15,11,14,16,10,18,20,8,7,2,6,3,1,5,4/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,16.3,20.1,21.1,23.1/rA:42OOO1OO1O1NNCCC3CC3C3C3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s9;s7s10;s7s9;s11;s7;s13s14;s3s14;s2s13;s5s15;s16;s4s18s19;s6s8;s19;s21;s4;s9;s10;s12;s12;s8;s17;s17;s1;s22;s22;s22;s2;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28485.inp" -scrdir="/scratch/" chk=000200208-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 000200208 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 16 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000117 0.000034 0.088006 0.018728 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.465425e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2090.0272716022 276 648 276 88 88 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 42 42 42 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 0 316.18099999999976 AuxInfo=1/0/N:22,23,24,12,17,19,21,13,9,15,11,14,16,10,18,20,8,7,2,6,3,1,5,4/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,16.3,20.1,21.1,23.1/rA:42OOO1OO1O1NNCCC3CC3C3C3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s9;s7s10;s7s9;s11;s7;s13s14;s3s14;s2s13;s5s15;s16;s4s18s19;s6s8;s19;s21;s4;s9;s10;s12;s12;s8;s17;s17;s1;s22;s22;s22;s2;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.854871 0.000000 6.404222 6.777819 0.000000 8.254491 5.618723 4.776903 0.000000 6.294618 2.807081 5.546609 2.915076 0.000000 2.753652 7.295887 7.508683 10.438252 8.778179 0.000000 3.501536 4.659856 2.989889 5.572414 4.649335 5.003540 0.000000 3.394428 7.074595 5.601200 9.156432 8.015624 2.316912 3.602195 0.000000 2.526374 6.006736 4.694880 7.904466 6.729355 2.817683 2.349298 1.471360 0.000000 1.451266 4.633897 5.299197 7.542192 5.842485 2.975530 2.378589 2.572041 1.588840 0.000000 2.438736 3.690500 4.340847 6.045523 4.414597 4.455243 1.397146 3.669998 2.404008 1.503370 0.000000 3.718233 5.977378 3.172835 6.795579 6.113264 4.349563 1.471931 2.506020 1.559618 2.529143 2.415186 0.000000 3.273983 2.478944 4.722139 5.156414 3.114526 5.665181 2.283342 5.064869 3.800203 2.738312 1.404241 3.634481 0.000000 4.595377 4.445160 2.401806 4.208547 3.671527 6.357983 1.377398 4.952842 3.716120 3.608161 2.274272 2.634901 2.332461 0.000000 4.500244 3.162161 3.713727 3.807266 2.409310 6.710386 2.242614 5.701773 4.402850 3.769758 2.266632 3.706723 1.450892 1.416617 0.000000 5.950756 5.641977 1.285027 3.728742 4.262443 7.484020 2.552714 5.813793 4.705843 4.922715 3.697818 3.326447 3.745160 1.461025 2.553969 0.000000 3.534210 1.463794 6.203977 5.835013 3.204730 6.128147 3.751685 6.028220 4.860907 3.488587 2.610893 5.008121 1.511305 3.802711 2.660083 5.159549 0.000000 5.837390 3.348773 4.265263 2.538229 1.284179 8.148807 3.619683 7.140303 5.847044 5.200630 3.702950 5.045222 2.648521 2.484608 1.455631 2.980837 3.340766 0.000000 7.016685 5.747977 2.432899 2.344065 3.712247 8.807989 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7.860076 5.611956 5.226558 4.472763 5.028348 5.922718 3.030912 3.747842 2.535741 11.169048 4.213694 12.502603 0.000000 2.486980 6.448220 5.038134 8.191001 7.047087 2.826527 2.872785 2.114930 1.108223 2.156654 2.896534 2.197100 4.177489 4.127895 4.773406 5.065492 5.155934 6.177607 6.402184 6.830205 2.783971 7.543463 4.177223 9.054527 0.000000 2.120200 4.687285 5.836629 8.026296 6.229609 2.994581 3.019248 2.629103 2.214258 1.113092 2.171241 3.078216 3.222950 4.188218 4.291989 5.477579 3.790964 5.669782 6.629419 6.697758 3.024438 7.983842 4.273332 8.686815 3.020027 0.000000 4.459926 6.340728 3.225816 7.055445 6.516952 4.745547 2.122388 2.613261 2.230972 3.112376 3.052436 1.108017 4.198528 3.067590 4.183741 3.545521 5.563214 5.440775 4.981959 5.718855 3.976728 5.929632 4.872321 8.186884 3.089579 3.301154 0.000000 4.413448 6.767763 2.802367 6.860569 6.548611 4.930133 2.126814 3.098339 2.248327 3.431506 3.241166 1.100939 4.336634 2.947503 4.178244 3.251205 5.749962 5.394602 4.706660 5.538507 4.375800 5.577083 5.439924 8.010738 2.433285 4.108331 1.786271 0.000000 4.349059 7.623090 5.397961 9.281138 8.392544 3.225014 3.881188 1.021397 2.161232 3.353219 4.225556 2.601864 5.599669 5.135168 6.047934 5.791136 6.681768 7.437856 7.249548 7.914963 2.081794 8.204543 2.610665 10.330071 2.867915 3.295466 2.326242 3.085619 0.000000 3.824522 2.127542 6.589884 5.885745 3.269336 6.556677 4.282490 6.623014 5.357896 4.082012 3.228513 5.543144 2.153524 4.238164 3.060909 5.516813 1.112241 3.533383 5.774469 4.979391 7.102965 7.240744 8.566396 5.829156 5.435951 4.579953 6.244673 6.138306 7.339924 0.000000 2.960072 2.065288 6.816690 6.897645 4.282615 5.442921 4.082903 5.662643 4.659881 3.127658 2.743990 5.120613 2.151404 4.459459 3.524453 5.889353 1.101364 4.380407 6.438781 5.839012 5.982462 7.946647 7.347371 7.013599 4.975137 3.258296 5.647655 5.957732 6.395590 1.785643 0.000000 1.006208 5.755830 7.001400 9.194851 7.286499 1.853534 4.180482 3.088260 2.632097 1.967277 3.269054 4.074034 4.234498 5.390727 5.430806 6.687583 4.487109 6.800183 7.844002 7.877967 2.784968 9.199418 4.195568 9.750290 2.521804 2.364026 4.734245 4.732446 4.099654 4.789503 3.807317 0.000000 8.911904 7.631777 3.693848 2.711781 5.188066 10.666879 5.777045 9.058277 7.906881 8.085717 6.741797 6.552322 6.353173 4.522663 4.928984 3.321120 7.447961 4.289208 2.165254 2.831832 10.342999 1.105491 11.498437 4.012330 8.066922 8.706448 6.778413 6.206795 9.002669 7.495700 8.413539 9.726038 0.000000 8.499259 7.841779 2.408121 3.838902 5.834521 9.865530 5.098703 8.005358 7.048394 7.476780 6.294739 5.554801 6.244348 4.047175 4.900452 2.597826 7.559321 4.706540 2.147171 3.424345 9.354316 1.101338 10.360232 5.303853 7.325340 8.008443 5.574225 5.155766 7.782976 7.810946 8.387389 9.201714 1.802284 0.000000 9.105860 7.422821 3.656766 2.753678 5.168006 10.738657 5.771924 8.974080 7.969294 8.081582 6.744044 6.532579 6.363950 4.516520 4.937646 3.300323 7.474040 4.292598 2.167068 2.858880 10.296635 1.105808 11.348549 4.137136 8.362527 8.494599 6.487339 6.384720 8.800945 7.758917 8.395627 9.903907 1.769058 1.799191 0.000000 5.485777 1.003037 6.498831 4.735430 1.877958 7.986618 4.765288 7.580457 6.421138 5.187629 4.025366 6.178690 2.670272 4.260010 2.883397 5.283713 2.000893 2.650836 5.152206 4.086508 8.266620 6.536962 9.610461 4.513903 6.826523 5.356463 6.552022 6.863707 8.071902 2.370391 2.886515 6.436657 6.905754 7.282579 6.728371 0.000000 5.209939 9.028306 8.722547 12.107079 10.617324 2.733144 6.630006 3.223824 4.527497 4.923573 6.322872 5.687775 7.579405 7.974626 8.502538 8.921965 8.123564 9.930743 10.317115 10.735108 2.151166 11.426554 1.102827 12.947885 4.934426 4.424370 5.551376 6.299445 3.418452 8.780496 7.401630 4.425600 12.213863 11.109973 11.980383 9.761953 0.000000 5.441502 9.769148 8.564203 12.308647 11.047708 2.780703 6.740465 3.170606 4.445851 5.270992 6.636436 5.596304 7.986982 8.100563 8.792881 8.919365 8.682853 10.245260 10.371698 10.922769 2.149596 11.385414 1.103982 13.230378 4.518796 5.132182 5.626186 5.916650 3.347209 9.191332 8.066254 4.611574 12.089519 10.963542 12.059177 10.414191 1.774760 0.000000 5.589426 9.279081 7.645588 11.516085 10.437807 3.364999 6.072453 2.595033 4.065640 4.959894 6.154629 4.864345 7.511264 7.366365 8.163017 8.069637 8.359818 9.575869 9.520907 10.148330 2.205870 10.464890 1.103219 12.519557 4.531941 4.626650 4.563024 5.293270 2.284874 9.033098 7.839757 4.972075 11.278385 10.008863 11.025653 9.874051 1.796724 1.794108 0.000000 8.738450 4.976368 6.562440 2.138603 2.483539 11.138366 6.635328 10.140980 8.894939 8.171730 6.699990 8.017047 5.505640 5.406618 4.503856 5.382624 5.654339 3.068549 4.218085 2.930894 11.162150 4.829190 12.470901 1.100295 9.245032 8.509289 8.266854 8.308928 10.372049 5.680235 6.706743 9.722588 4.828014 5.901386 4.614284 3.989942 12.830667 13.259241 12.494763 0.000000 8.370413 5.258560 6.390512 2.143043 2.565937 10.872032 6.451283 10.003218 8.634016 7.997875 6.530912 7.824419 5.364345 5.237844 4.361342 5.219652 5.541168 2.993647 4.084609 2.829867 10.996087 4.717042 12.391427 1.101976 8.770994 8.549926 8.289699 7.955383 10.325656 5.254612 6.638551 9.366276 4.406807 5.760117 4.865134 4.290287 12.841842 13.064775 12.497139 1.794699 0.000000 9.825592 6.572759 6.786810 2.039889 3.844833 12.189435 7.472741 11.069804 9.775578 9.267590 7.766403 8.760385 6.689794 6.141555 5.504116 5.756326 7.020827 4.081739 4.359904 3.349451 12.169602 4.470025 13.487739 1.100977 10.008053 9.741732 9.058873 8.834903 11.251995 6.897245 8.112738 10.805402 4.093967 5.563646 4.261550 5.583306 13.960993 14.206222 13.467439 1.816611 1.814276 0.000000 C16H18N2O6 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 0 316.18099999999976 AuxInfo=1/0/N:22,23,24,12,17,19,21,13,9,15,11,14,16,10,18,20,8,7,2,6,3,1,5,4/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,16.3,20.1,21.1,23.1/rA:42OOO1OO1O1NNCCC3CC3C3C3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s9;s7s10;s7s9;s11;s7;s13s14;s3s14;s2s13;s5s15;s16;s4s18s19;s6s8;s19;s21;s4;s9;s10;s12;s12;s8;s17;s17;s1;s22;s22;s22;s2;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4672028 0.1273878 0.1026969 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= 16290 NPrTT= 83994 LenC2= 13499 LenP2D= 42278. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.48D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 263 263 263 263 263 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1179.42234678247 -1179.46869731298 -0.046350530511 -1179.56357266906 -0.094875356075 -1177.73813344618 1.825439222881 -1179.74163599560 -2.003502549423 -1178.15928931523 1.582346680368 -1179.70291536100 -1.543626045773 -1179.80556814738 -0.102652786376 -1179.87217991587 -0.066611768485 -1179.89177471629 -0.019594800423 -1179.89313949387 -0.001364777581 -1179.89341590217 -0.000276408299 -1179.89346661035 -0.000050708177 -1179.89347007182 -0.000003461475 -1179.89358993486 -0.000119863036 -1179.89358765692 0.000002277937 -1179.89359034981 -0.000002692896 -1179.89359045100 -0.000000101184 -1179.89359062654 -0.000000175539 -1179.89359063599 -0.000000009453 -1179.89359063672 -0.000000000734 -1179.89359063691 -0.000000000190 -1179.89359063691 0.000000000004 -1179.89359064 23 1.174536587071e+03 -6.938510882644e+03 2.494053433334e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510409. IVT= 250930 IEndB= 250930 NGot= 939524096 MDV= 208640516 LenX= 208640516 LenY= 208563899 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= 38226 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523396 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741272059. 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.65D-14 1.00D-09 XBig12= 1.17D+03 1.99D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.65D-14 1.00D-09 XBig12= 5.24D+02 3.23D+00. 126 vectors produced by pass 2 Test12= 1.65D-14 1.00D-09 XBig12= 1.67D+00 1.02D-01. 126 vectors produced by pass 3 Test12= 1.65D-14 1.00D-09 XBig12= 1.28D-03 3.80D-03. 98 vectors produced by pass 4 Test12= 1.65D-14 1.00D-09 XBig12= 1.81D-07 2.48D-05. 16 vectors produced by pass 5 Test12= 1.65D-14 1.00D-09 XBig12= 1.28D-11 2.41D-07. 2 vectors produced by pass 6 Test12= 1.65D-14 1.00D-09 XBig12= 3.62D-15 4.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 620 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 321.527 4.459 244.697 -2.667 -4.569 116.348 567.742 91.500 672.530 6.099 -11.949 201.035 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4604S Sun Nov 5 13:29:07 2017 -18.81300 -18.77794 -18.76587 -18.75964 -18.75234 -18.72942 -14.08675 -14.06513 -10.03583 -10.01463 -9.99837 -9.99119 -9.98049 -9.98026 -9.97943 -9.95862 -9.95596 -9.95317 -9.93823 -9.93044 -9.92970 -9.92802 -9.92748 -9.88788 -0.99015 -0.98051 -0.96222 -0.95828 -0.94257 -0.92559 -0.89937 -0.88047 -0.79590 -0.75995 -0.73616 -0.71267 -0.68923 -0.67083 -0.66438 -0.63617 -0.62706 -0.59593 -0.59101 -0.56811 -0.55225 -0.52964 -0.50820 -0.49629 -0.49222 -0.47768 -0.46162 -0.46048 -0.44434 -0.43546 -0.43161 -0.42709 -0.42467 -0.41774 -0.40347 -0.39870 -0.39593 -0.39254 -0.38510 -0.38273 -0.37906 -0.37745 -0.37193 -0.36758 -0.36217 -0.35379 -0.34952 -0.34101 -0.33631 -0.32765 -0.32626 -0.31046 -0.29985 -0.29427 -0.27057 -0.25220 -0.24166 -0.23629 -0.22719 -0.22310 -0.21782 -0.21634 -0.20285 -0.19789 -0.14498 -0.05712 -0.04924 -0.02567 0.00431 0.01172 0.02581 0.04975 0.05867 0.07045 0.08254 0.08324 0.09063 0.09617 0.10643 0.10754 0.11555 0.11908 0.12642 0.13314 0.13657 0.13968 0.14378 0.14734 0.14879 0.15364 0.16334 0.16764 0.17141 0.17335 0.17932 0.18568 0.19277 0.19576 0.20114 0.20685 0.21055 0.21168 0.21481 0.22151 0.22852 0.23179 0.23962 0.24124 0.24734 0.24888 0.25446 0.25950 0.26168 0.26887 0.27042 0.28004 0.28222 0.28877 0.30032 0.30484 0.31226 0.31743 0.32162 0.32688 0.32912 0.33725 0.34146 0.34883 0.35536 0.36332 0.37487 0.37856 0.38323 0.38783 0.39423 0.39995 0.41262 0.42220 0.42838 0.43189 0.43498 0.45644 0.46227 0.46931 0.47556 0.48167 0.48980 0.50417 0.50476 0.52189 0.52723 0.53991 0.55429 0.55986 0.57120 0.57609 0.58293 0.59922 0.60391 0.63702 0.65142 0.66142 0.66961 0.68407 0.68768 0.71966 0.73095 0.74774 0.75602 0.76622 0.78268 0.78971 0.79961 0.80402 0.80634 0.83020 0.83437 0.84499 0.85691 0.87423 0.88118 0.88990 0.89719 0.91204 0.91744 0.93129 0.93570 0.94540 0.96443 0.97766 1.00308 1.01102 1.02284 1.03411 1.04219 1.05405 1.06558 1.07256 1.07860 1.08540 1.08956 1.09302 1.09697 1.12368 1.12669 1.14612 1.14812 1.15484 1.15753 1.18031 1.18618 1.19426 1.20981 1.23139 1.27065 1.27448 1.30992 1.31749 1.37916 1.38883 1.48611 1.52759 1.63509 1.65385 1.68036 1.70050 1.75335 1.79439 22.28627 22.37816 22.47558 22.51060 22.51451 22.55359 22.57419 22.58607 22.59223 22.60278 22.63605 22.64021 22.66305 22.70048 22.75095 22.80921 31.45057 31.50562 41.51444 41.51859 41.53017 41.53642 41.54554 41.57117 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 O O O O O O N N 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 -0.439850 -0.449243 -0.232127 -0.249758 -0.271828 -0.307018 -0.250978 -0.409645 -0.132198 -0.227758 0.297760 -0.465155 0.155845 0.091120 0.147349 -0.079202 -0.476438 -0.102130 0.304756 0.078022 0.310890 -0.798950 -0.778932 -0.489476 0.299893 0.235815 0.237457 0.281423 0.314669 0.210381 0.246633 0.380025 0.236495 0.262494 0.238466 0.371926 0.263063 0.261934 0.216918 0.251927 0.237445 0.227983 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 22 23 24 O O O O O O N N C C C C C C C C C C C C C C C C -0.059825 -0.077317 -0.232127 -0.249758 -0.271828 -0.307018 -0.250978 -0.094976 0.167695 0.008057 0.297760 0.053725 0.155845 0.091120 0.147349 -0.079202 -0.019424 -0.102130 0.304756 0.078022 0.310890 -0.061496 -0.037017 0.227878 0.00000 -1.03892877e+00 -2.01667142e+00 3.10000487e-01 3.21526846e+02 4.45911418e+00 2.44697410e+02 -2.66729180e+00 -4.56937037e+00 1.16347703e+02 -9.6755 -5.4185 -4.3913 -0.0010 -0.0006 -0.0005 23.8991 34.7749 52.1199 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.7270 34.7126 52.1085 66.5572 74.0941 79.5324 85.7740 95.9387 106.7315 114.5141 128.3440 141.1412 159.3943 163.3434 187.7099 202.8519 213.3648 225.5920 244.8381 259.8271 285.4770 295.2422 311.5621 317.9896 353.2747 380.1259 382.3405 403.5936 427.9981 435.5252 484.0905 492.7070 512.2997 520.0033 524.7579 559.1069 603.3114 615.5238 640.3367 663.6432 670.5081 691.1395 714.3481 725.0730 727.9424 768.0305 808.2735 817.7828 851.8311 885.2287 896.3786 926.4958 960.0126 971.3899 988.2362 992.5036 1013.4333 1032.5444 1037.2679 1044.7288 1047.3088 1078.4764 1095.4220 1100.6604 1123.0685 1142.6707 1178.7920 1186.7440 1205.1298 1218.5165 1220.8343 1257.8430 1265.6193 1269.7999 1284.7883 1292.1835 1319.2266 1337.4943 1351.3243 1377.8064 1390.6379 1393.8013 1398.5052 1410.4738 1436.1398 1445.6990 1447.9247 1451.4071 1453.0947 1458.5374 1461.7973 1463.7064 1464.4542 1466.3267 1471.7469 1485.8249 1489.3185 1525.3916 1540.6368 1563.8349 1591.7569 1600.6318 2929.8804 2939.6537 2985.0495 2990.4378 3001.1177 3005.6724 3008.3911 3058.8858 3087.8030 3093.1469 3098.8067 3108.2461 3109.4805 3122.2072 3133.8826 3308.2350 3339.1794 3547.8929 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