Gaussian 09 GINC-KIMIK2020 CBGUSER 000241195 EM64L-G09RevD.01 19-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 290.2527999999998 0 1 AuxInfo=1/0/N:24,22,23,19,17,16,18,20,21,14,13,12,15,9,4,11,8,7,3,5,10,2,6,1/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3/rA:41NC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s1s2;s4;s7;s3s8;s1s5;s6;s5;s7;s8;s10;s12;s13;s15s16;s14s17;s11;s11;s20;s21;s22s23;s4;s4;s9;s1;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13035.inp" -scrdir="/scratch/" chk=000241195.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 000241195 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R45 1 1 1 2 2 2 3 3 4 4 4 5 5 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 23 24 6 10 28 3 5 6 4 9 7 25 26 10 12 11 8 13 9 14 27 15 20 21 16 29 17 30 19 31 18 32 18 33 19 34 35 36 22 37 23 38 24 39 24 40 41 1.4139 1.4057 1.0014 1.4488 1.4455 1.391 1.5249 1.3553 1.5076 1.1052 1.1055 1.4354 1.4073 1.4675 1.4307 1.3838 1.4698 1.3877 1.0743 1.4094 1.403 1.4033 1.3845 1.0885 1.4071 1.086 1.4058 1.0862 1.384 1.0843 1.4199 1.0882 1.3957 1.0882 1.0894 1.0883 1.3975 1.0896 1.3974 1.0891 1.3988 1.089 1.399 1.0889 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 10 3 3 5 2 2 4 3 3 3 7 7 25 2 2 10 1 1 2 4 4 8 7 7 9 3 3 8 1 1 5 6 6 20 5 5 16 7 7 17 8 8 19 10 10 18 12 12 18 13 13 19 15 15 16 14 14 17 11 11 22 11 11 23 20 20 24 21 21 24 22 22 23 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 10 28 28 5 6 6 4 9 9 7 25 26 25 26 26 10 12 12 2 11 11 8 13 13 9 14 14 8 27 27 5 15 15 20 21 21 16 29 29 17 30 30 19 31 31 18 32 32 18 33 33 19 34 34 16 35 35 17 36 36 22 37 37 23 38 38 24 39 39 24 40 40 23 41 41 108.3774 125.3168 126.3056 125.2815 127.2853 107.4324 120.5038 128.2639 111.2285 102.5195 111.4042 111.4071 112.3507 112.4471 106.8104 107.1754 133.6176 119.2068 109.3661 120.5764 130.0572 108.7843 130.3335 120.8821 108.3401 120.5111 131.1489 109.1275 127.757 123.1152 107.6488 130.4023 121.9489 119.9335 119.8946 120.1701 118.651 119.6935 121.6552 118.2321 121.3688 120.3991 118.3263 121.0963 120.5774 117.1138 121.0231 121.8631 121.4269 120.0562 118.5169 121.0201 119.2029 119.777 121.6524 119.8414 118.5062 121.0284 119.2366 119.735 119.7323 119.9141 120.351 119.7397 119.9312 120.3282 120.151 119.8532 119.9953 120.1424 119.8808 119.9764 120.0641 119.9694 119.966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 28 28 6 6 28 28 5 5 6 6 3 3 6 6 3 3 5 5 2 2 2 9 9 9 2 2 4 4 3 3 25 25 26 26 2 2 12 12 2 2 10 10 1 1 2 2 4 4 13 13 4 4 8 8 7 7 14 14 7 7 9 9 1 1 5 5 6 6 21 21 6 6 20 20 5 5 29 29 7 7 30 30 8 8 31 31 10 10 32 32 12 12 33 33 13 13 34 34 11 11 37 37 11 11 38 38 20 20 39 39 21 21 40 40 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 6 6 6 6 10 10 10 10 3 3 3 3 5 5 5 5 6 6 6 6 4 4 4 4 4 4 9 9 9 9 7 7 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 8 8 8 8 13 13 13 13 9 9 9 9 14 14 14 14 15 15 15 15 20 20 20 20 21 21 21 21 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 2 11 2 11 5 15 5 15 4 9 4 9 10 12 10 12 1 11 1 11 7 25 26 7 25 26 8 27 8 27 8 13 8 13 8 13 1 15 1 15 16 29 16 29 20 21 20 21 9 14 9 14 17 30 17 30 3 27 3 27 19 31 19 31 18 32 18 32 22 37 22 37 23 38 23 38 18 33 18 33 19 34 19 34 17 36 17 36 16 35 16 35 15 35 15 35 14 36 14 36 24 39 24 39 24 40 24 40 23 41 23 41 22 41 22 41 0.0105 -179.8343 -179.8269 0.3284 0.0041 179.99 179.8394 -0.1747 -86.9719 92.258 92.6524 -88.1177 179.7095 -0.5059 0.0228 179.8075 -179.6992 0.1262 -0.0207 179.8047 179.3321 -60.3077 58.8568 -0.0193 120.3409 -120.4946 -179.2998 0.5389 -0.0115 179.8272 0.0434 179.9532 -119.6593 60.2505 119.7969 -60.2933 -0.0165 179.9962 -179.8379 0.1748 -179.9287 -0.1283 -0.1645 179.636 -91.0284 89.4573 89.1629 -90.3514 -0.0523 179.9784 -179.9722 0.0586 -179.9635 0.0448 -0.063 179.9453 0.0401 -179.8076 -179.995 0.1572 -0.0208 179.9875 -179.9821 0.0262 179.9487 -0.0019 -0.0671 179.9823 -179.7078 -0.2887 -0.1948 179.2243 179.7089 0.0437 0.1958 -179.4694 0.0564 179.9586 -179.7399 0.1623 0.0325 -179.9788 -179.9757 0.013 -0.0096 179.9895 179.9822 -0.0187 -0.046 -179.988 179.9041 -0.0379 0.0526 179.9954 -179.851 0.0918 0.004 -179.9952 -179.9847 0.0162 0.0354 179.7714 -179.3811 0.3549 -0.0373 -179.8261 179.6265 -0.1622 0.1226 179.8782 -179.6129 0.1426 -0.1217 -179.8772 179.6669 -0.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 82365 LenC2= 13845 LenP2D= 43900. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.58D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00162 0.00504 0.00872 0.01328 0.01384 0.01533 0.01669 0.01686 0.01743 0.01782 0.01815 0.01908 0.01967 0.01983 0.02033 0.02036 0.02060 0.02067 0.02076 0.02078 0.02083 0.02093 0.02103 0.02109 0.02112 0.02113 0.02122 0.02132 0.02150 0.02159 0.02172 0.02184 0.02194 0.02246 0.02544 0.03582 0.05545 0.06999 0.08614 0.09532 0.12201 0.15696 0.15840 0.15924 0.15972 0.15997 0.15999 0.16000 0.16000 0.16001 0.16003 0.16008 0.16022 0.16056 0.16363 0.21792 0.21981 0.21995 0.22035 0.22399 0.22607 0.23049 0.23270 0.23827 0.24060 0.24156 0.24228 0.24653 0.25014 0.25119 0.25848 0.28876 0.30794 0.33011 0.33138 0.33173 0.34318 0.34878 0.34886 0.34925 0.34934 0.34952 0.35008 0.35023 0.35025 0.35070 0.35243 0.35275 0.35338 0.35458 0.35765 0.36455 0.36941 0.37706 0.38361 0.39287 0.40858 0.41602 0.41642 0.41727 0.41806 0.42221 0.42572 0.43113 0.43818 0.45162 0.45258 0.45722 0.45864 0.46122 0.46876 0.47086 0.47630 0.47832 0.48935 0.50304 0.52691 RFO step: Lambda=-3.80707893D-08. 1 2 3 0.00159089 0.00000138 0.00000000 0.00000086 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 2.67043 2.63590 1.92356 2.78737 2.75337 2.67153 2.90098 2.60278 2.86850 2.09503 2.09387 2.71650 2.68454 2.78715 2.70438 2.65388 2.77869 2.67085 2.06658 2.66835 2.68941 2.69726 2.66068 2.07056 2.68294 2.07194 2.67495 2.07113 2.66410 2.07070 2.69697 2.07040 2.67817 2.07097 2.07061 2.07124 2.66506 2.06280 2.66472 2.07270 2.67241 2.07065 2.67258 2.07081 2.07011 1.92631 2.15874 2.19020 2.15549 2.25945 1.86452 2.12366 2.25305 1.90538 1.80860 1.92897 1.94955 1.96026 1.96911 1.84982 1.88110 2.32517 2.07659 1.88694 2.07454 2.31760 1.89458 2.28393 2.10467 1.88963 2.10411 2.28942 1.92657 2.18642 2.16923 1.86574 2.27995 2.13744 2.13517 2.08961 2.05838 2.07522 2.10472 2.10306 2.07421 2.11183 2.09714 2.07052 2.11025 2.10242 2.04857 2.12420 2.11042 2.11391 2.08987 2.07939 2.10529 2.09059 2.08730 2.11460 2.08514 2.08344 2.10756 2.09066 2.08497 2.10901 2.08551 2.08863 2.11394 2.09042 2.07781 2.10526 2.08412 2.09376 2.09869 2.08877 2.09562 2.08101 2.10144 2.10073 -0.00894 -3.06540 -3.02191 0.20482 0.01638 -3.11354 3.02651 -0.10341 -1.11611 1.96951 1.92024 -1.27734 3.06882 -0.10174 0.01208 3.12470 -3.05213 -0.01219 -0.00219 3.03775 3.09334 -1.08632 0.96865 -0.00226 2.10127 -2.12695 -3.09226 0.00367 -0.00110 3.09483 0.00485 -3.13741 -2.07734 1.06359 2.11640 -1.02585 -0.01737 3.11373 -3.13483 -0.00374 -3.11422 0.00677 -0.00416 3.11683 -2.62998 0.50386 0.62197 -2.52738 -0.00567 -3.14077 3.13651 0.00141 3.14154 0.00057 -0.00078 3.14143 0.00430 -3.09218 3.13846 0.04199 -0.00095 3.13941 -3.13435 0.00601 3.13863 -0.00599 0.01028 -3.13434 3.13500 0.00236 0.00103 -3.13161 -3.12524 0.06531 0.00893 -3.08370 0.00526 3.13916 -3.11576 0.01814 -0.00027 -3.14138 3.14071 -0.00040 -0.00010 3.14104 -3.14046 0.00068 -0.00912 3.13706 3.13547 -0.00153 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-0.00001 -0.00005 -0.00004 -0.00009 -0.00007 -0.00004 -0.00003 0.00000 0.00001 0.00007 0.00008 -0.00010 0.00005 -0.00011 0.00003 0.00014 -0.00001 0.00013 -0.00001 -0.00001 -0.00011 0.00002 0.00014 -0.00010 0.00002 -0.00006 -0.00006 0.00005 -0.00003 0.00006 0.00000 0.00002 -0.00017 -0.00001 -0.00002 0.00002 -0.00002 0.00003 0.00003 0.00001 0.00004 -0.00003 0.00000 0.00001 0.00002 0.00003 0.00001 -0.00002 0.00002 0.00006 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00005 -0.00005 0.00003 0.00001 0.00000 0.00002 0.00001 0.00001 0.00002 -0.00002 0.00014 0.00008 -0.00013 0.00002 -0.00003 -0.00007 0.00009 -0.00004 0.00022 -0.00015 0.00006 -0.00011 0.00003 -0.00001 -0.00012 0.00013 -0.00004 0.00020 -0.00013 -0.00001 -0.00005 0.00007 0.00002 -0.00004 0.00002 -0.00006 0.00011 -0.00005 0.00001 0.00006 -0.00008 -0.00016 0.00017 -0.00002 -0.00008 -0.00008 0.00017 -0.00002 0.00003 -0.00001 -0.00001 0.00012 -0.00011 -0.00001 0.00002 -0.00001 0.00000 0.00008 -0.00008 -0.00003 -0.00001 0.00005 0.00005 0.00000 -0.00006 0.00004 -0.00010 0.00006 0.00004 -0.00008 0.00004 -0.00002 -0.00001 0.00002 -0.00003 0.00002 0.00000 0.00003 0.00002 -0.00005 -0.00001 0.00002 -0.00002 0.00025 0.00001 -0.00088 -0.00112 -0.00025 0.00013 0.00089 0.00126 -0.00187 -0.00212 -0.00232 -0.00257 -0.00039 -0.00044 -0.00001 -0.00007 0.00025 0.00056 -0.00014 0.00017 0.00002 0.00017 0.00026 0.00022 0.00038 0.00046 0.00019 0.00029 -0.00003 0.00007 -0.00033 -0.00019 -0.00060 -0.00046 -0.00060 -0.00046 0.00016 -0.00018 0.00021 -0.00013 0.00011 0.00007 0.00004 0.00000 -0.00008 -0.00023 -0.00040 -0.00055 0.00033 0.00017 0.00021 0.00005 -0.00018 -0.00012 -0.00003 0.00003 -0.00019 -0.00029 -0.00001 -0.00011 -0.00006 0.00007 -0.00025 -0.00013 -0.00030 -0.00024 0.00013 0.00019 0.00008 0.00017 0.00023 0.00032 0.00000 0.00005 -0.00015 -0.00009 0.00003 0.00002 0.00007 0.00006 0.00001 0.00004 -0.00005 -0.00002 0.00004 0.00005 -0.00008 -0.00007 -0.00005 0.00000 -0.00011 -0.00006 -0.00003 -0.00008 -0.00002 -0.00007 -0.00002 -0.00003 -0.00005 -0.00006 -0.00013 -0.00014 -0.00022 -0.00023 -0.00002 -0.00009 -0.00008 -0.00015 -0.00005 0.00005 -0.00004 0.00006 0.00012 0.00003 0.00019 0.00010 2.67042 2.63579 1.92358 2.78751 2.75327 2.67155 2.90092 2.60272 2.86855 2.09500 2.09392 2.71650 2.68456 2.78699 2.70436 2.65386 2.77871 2.67083 2.06661 2.66838 2.68942 2.69729 2.66065 2.07056 2.68294 2.07196 2.67497 2.07114 2.66408 2.07072 2.69703 2.07041 2.67816 2.07097 2.07062 2.07125 2.66503 2.06285 2.66467 2.07273 2.67242 2.07065 2.67260 2.07082 2.07012 1.92633 2.15871 2.19034 2.15557 2.25932 1.86454 2.12363 2.25298 1.90547 1.80856 1.92918 1.94940 1.96032 1.96899 1.84985 1.88109 2.32505 2.07672 1.88689 2.07474 2.31746 1.89457 2.28387 2.10474 1.88965 2.10407 2.28944 1.92651 2.18654 2.16917 1.86575 2.28001 2.13736 2.13501 2.08978 2.05837 2.07513 2.10464 2.10323 2.07420 2.11186 2.09713 2.07051 2.11037 2.10230 2.04856 2.12422 2.11041 2.11390 2.08995 2.07931 2.10526 2.09058 2.08734 2.11465 2.08514 2.08338 2.10759 2.09056 2.08503 2.10905 2.08544 2.08867 2.11392 2.09041 2.07783 2.10523 2.08414 2.09376 2.09872 2.08879 2.09557 2.08100 2.10147 2.10071 -0.00870 -3.06539 -3.02279 0.20370 0.01613 -3.11341 3.02740 -0.10214 -1.11798 1.96739 1.91791 -1.27991 3.06844 -0.10218 0.01206 3.12463 -3.05188 -0.01163 -0.00233 3.03792 3.09335 -1.08615 0.96891 -0.00204 2.10164 -2.12649 -3.09207 0.00396 -0.00113 3.09490 0.00452 -3.13760 -2.07794 1.06313 2.11580 -1.02631 -0.01721 3.11355 -3.13462 -0.00387 -3.11412 0.00684 -0.00412 3.11684 -2.63006 0.50363 0.62157 -2.52793 -0.00534 -3.14059 3.13671 0.00146 3.14136 0.00044 -0.00081 3.14146 0.00411 -3.09247 3.13845 0.04187 -0.00101 3.13947 -3.13461 0.00588 3.13833 -0.00623 0.01041 -3.13415 3.13508 0.00253 0.00126 -3.13129 -3.12525 0.06536 0.00878 -3.08379 0.00529 3.13918 -3.11568 0.01821 -0.00026 -3.14134 3.14067 -0.00042 -0.00005 3.14110 -3.14054 0.00061 -0.00917 3.13706 3.13536 -0.00159 0.00152 3.13848 -3.13242 0.00454 0.00070 -3.14046 -3.14140 0.00063 -0.01116 3.14103 3.12137 -0.00962 -0.00901 -3.13510 3.08391 -0.04218 0.01095 -3.13419 -3.14129 -0.00325 -0.00095 -3.13899 3.12508 -0.01296 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000008 0.009453 0.001591 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.605288e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 2 2 2 3 3 4 4 4 5 5 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 23 24 6 10 28 3 5 6 4 9 7 25 26 10 12 11 8 13 9 14 27 15 20 21 16 29 17 30 19 31 18 32 18 33 19 34 35 36 22 37 23 38 24 39 24 40 41 1.4131 1.3949 1.0179 1.475 1.457 1.4137 1.5351 1.3773 1.5179 1.1086 1.108 1.4375 1.4206 1.4749 1.4311 1.4044 1.4704 1.4134 1.0936 1.412 1.4232 1.4273 1.408 1.0957 1.4197 1.0964 1.4155 1.096 1.4098 1.0958 1.4272 1.0956 1.4172 1.0959 1.0957 1.0961 1.4103 1.0916 1.4101 1.0968 1.4142 1.0957 1.4143 1.0958 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 10 3 3 5 2 2 4 3 3 3 7 7 25 2 2 10 1 1 2 4 4 8 7 7 9 3 3 8 1 1 5 6 6 20 5 5 16 7 7 17 8 8 19 10 10 18 12 12 18 13 13 19 15 15 16 14 14 17 11 11 22 11 11 23 20 20 24 21 21 24 22 22 23 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 10 28 28 5 6 6 4 9 9 7 25 26 25 26 26 10 12 12 2 11 11 8 13 13 9 14 14 8 27 27 5 15 15 20 21 21 16 29 29 17 30 30 19 31 31 18 32 32 18 33 33 19 34 34 16 35 35 17 36 36 22 37 37 23 38 38 24 39 39 24 40 40 23 41 41 110.3693 123.6865 125.4894 123.5004 129.4569 106.8293 121.6766 129.0905 109.1701 103.6253 110.5217 111.7011 112.3145 112.8215 105.9867 107.7791 133.2222 118.9797 108.1134 118.8623 132.7885 108.5515 130.8595 120.589 108.2678 120.5567 131.1741 110.3843 125.2729 124.2875 106.8991 130.6313 122.4662 122.3362 119.7256 117.9367 118.9013 120.5915 120.4966 118.8438 120.9987 120.1575 118.6319 120.9086 120.4595 117.3743 121.7075 120.9179 121.1179 119.7406 119.1401 120.6245 119.7822 119.5933 121.1577 119.4697 119.3721 120.7541 119.7859 119.4599 120.8371 119.4911 119.6698 121.1198 119.7721 119.0497 120.6225 119.4113 119.9634 120.2459 119.6779 120.0702 119.233 120.4038 120.3629 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 28 28 6 6 28 28 5 5 6 6 3 3 6 6 3 3 5 5 2 2 2 9 9 9 2 2 4 4 3 3 25 25 26 26 2 2 12 12 2 2 10 10 1 1 2 2 4 4 13 13 4 4 8 8 7 7 14 14 7 7 9 9 1 1 5 5 6 6 21 21 6 6 20 20 5 5 29 29 7 7 30 30 8 8 31 31 10 10 32 32 12 12 33 33 13 13 34 34 11 11 37 37 11 11 38 38 20 20 39 39 21 21 40 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 6 6 6 6 10 10 10 10 3 3 3 3 5 5 5 5 6 6 6 6 4 4 4 4 4 4 9 9 9 9 7 7 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 8 8 8 8 13 13 13 13 9 9 9 9 14 14 14 14 15 15 15 15 20 20 20 20 21 21 21 21 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 2 11 2 11 5 15 5 15 4 9 4 9 10 12 10 12 1 11 1 11 7 25 26 7 25 26 8 27 8 27 8 13 8 13 8 13 1 15 1 15 16 29 16 29 20 21 20 21 9 14 9 14 17 30 17 30 3 27 3 27 19 31 19 31 18 32 18 32 22 37 22 37 23 38 23 38 18 33 18 33 19 34 19 34 17 36 17 36 16 35 16 35 15 35 15 35 14 36 14 36 24 39 24 39 24 40 24 40 23 41 23 41 22 41 22 -0.5124 -175.6344 -173.1429 11.7351 0.9385 -178.3926 173.4064 -5.9248 -63.9482 112.8444 110.0214 -73.1861 175.8306 -5.8291 0.6919 179.0322 -174.874 -0.6982 -0.1253 174.0504 177.2352 -62.2414 55.4995 -0.1296 120.3937 -121.8653 -177.1736 0.2103 -0.0632 177.3207 0.2779 -179.7601 -119.023 60.939 121.261 -58.777 -0.995 178.4033 -179.6126 -0.2142 -178.4318 0.388 -0.2385 178.5813 -150.6867 28.8689 35.636 -144.8083 -0.3247 -179.9526 179.7088 0.0808 179.9972 0.0325 -0.0447 179.9906 0.2463 -177.1686 179.8207 2.4057 -0.0545 179.8747 -179.5851 0.3441 179.8303 -0.3432 0.5888 -179.5847 179.6223 0.1352 0.0591 -179.428 -179.0632 3.742 0.5119 -176.683 0.3012 179.8605 -178.5198 1.0396 -0.0154 -179.9879 179.9496 -0.0228 -0.0056 179.9686 -179.9351 0.0391 -0.5226 179.7403 179.6494 -0.0876 0.0888 179.8261 -179.4732 0.2641 0.0411 -179.9332 -179.9865 0.0393 -0.6319 179.9757 178.8543 -0.5381 -0.5151 -179.6229 176.6997 -2.4082 0.6303 -179.5785 -179.9806 -0.1895 -0.0613 -179.8526 179.043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 290.2527999999998 AuxInfo=1/0/N:24,22,23,19,17,16,18,20,21,14,13,12,15,9,4,11,8,7,3,5,10,2,6,1/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3/rA:41NC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s1s2;s4;s7;s3s8;s1s5;s6;s5;s7;s8;s10;s12;s13;s15s16;s14s17;s11;s11;s20;s21;s22s23;s4;s4;s9;s1;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.288792 0.000000 3.698277 1.448764 0.000000 4.657877 2.582059 1.524902 0.000000 2.293395 1.445541 2.570556 3.507792 0.000000 1.413928 1.391031 2.544706 3.533089 2.286775 0.000000 5.949378 3.753823 2.365346 1.507597 4.705391 4.723733 0.000000 5.932058 3.722472 2.302756 2.389310 4.701059 4.688628 1.430692 0.000000 4.646178 2.523451 1.355323 2.378847 3.518120 3.475859 2.351706 1.469798 0.000000 1.405673 2.318473 3.721094 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0.22899 0.51911 0.24731 0.51922 0.24741 0.51895 0.24568 1.2874 -2.5083 0.4510 2.8552 -129.2855 -130.0911 -130.1904 -3.6714 -0.2097 0.8422 0.5701 -0.2354 -0.3347 -3.6714 -0.2097 0.8422 39.8074 -41.6262 -5.4263 10.3076 8.6733 0.4405 -29.8627 -21.0904 1.4841 -1.1166 -5837.9199 -4175.5992 -712.7955 -86.0378 12.5187 226.8026 -3.5086 -3.3585 -9.0432 -1886.6004 -1202.5114 -856.7086 2.4699 -9.5360 -51.3902 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 0 290.2527999999998 AuxInfo=1/0/N:24,22,23,19,17,16,18,20,21,14,13,12,15,9,4,11,8,7,3,5,10,2,6,1/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3/rA:41NC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s1s2;s4;s7;s3s8;s1s5;s6;s5;s7;s8;s10;s12;s13;s15s16;s14s17;s11;s11;s20;s21;s22s23;s4;s4;s9;s1;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.288608 0.000000 3.732872 1.475011 0.000000 4.738965 2.628767 1.535135 0.000000 2.275477 1.457022 2.582819 3.362745 0.000000 1.413132 1.413711 2.612387 3.739553 2.305257 0.000000 6.040675 3.816503 2.399723 1.517944 4.650582 4.901552 0.000000 6.006571 3.783186 2.338811 2.394675 4.780692 4.773486 1.431095 0.000000 4.703126 2.575796 1.377334 2.375355 3.679043 3.488418 2.351467 1.470419 0.000000 1.394859 2.338470 3.753614 4.600419 1.437511 2.305374 5.953569 6.041340 4.819409 0.000000 2.486845 2.647009 3.353468 4.399954 3.764347 1.474897 5.344604 5.099799 3.920190 3.682639 0.000000 3.612468 2.641208 3.251877 3.654661 1.420597 3.710100 4.800599 5.064688 4.221161 2.462387 5.151133 0.000000 7.355961 5.167823 3.788660 2.658127 5.903373 6.240230 1.404374 2.462878 3.685376 7.220157 6.618736 5.887333 0.000000 7.308707 5.127471 3.720727 3.739727 6.116003 6.047369 2.470261 1.413354 2.626042 7.373016 6.229196 6.321726 2.864296 0.000000 2.550412 3.690591 5.034835 5.749793 2.497894 3.690043 7.116193 7.268456 6.089582 1.412030 5.001499 2.884231 8.319140 8.586543 0.000000 4.170068 3.855665 4.641718 4.992313 2.435948 4.672089 6.155805 6.454807 5.602705 2.797662 6.144503 1.407972 7.166215 7.681386 2.471097 0.000000 8.449335 6.213273 4.757268 3.901391 7.023786 7.256111 2.431402 2.817567 4.266512 8.363111 7.518113 6.993447 1.419748 2.462497 9.490454 8.285121 0.000000 3.761751 4.260773 5.371867 5.888195 2.832206 4.664331 7.179652 7.423990 6.397330 2.410793 6.083217 2.469040 8.273287 8.701434 1.409782 1.427177 9.434503 0.000000 8.426770 6.194554 4.728660 4.316258 7.111012 7.172713 2.819217 2.432816 3.857529 8.426550 7.349615 7.176469 2.464584 1.415521 9.605250 8.508300 1.417224 9.620925 0.000000 3.753544 3.272892 3.431033 4.515896 4.615271 2.538946 5.072977 4.551416 3.497266 4.821915 1.423176 5.896014 6.297610 5.450695 6.186693 7.039300 6.968218 7.161988 6.603785 0.000000 2.930548 3.820044 4.640133 5.487797 4.702615 2.510030 6.516597 6.410341 5.308954 4.270560 1.427326 6.108384 7.708643 7.536946 5.402790 6.931204 8.664141 6.635066 8.587151 2.442547 0.000000 4.912055 4.657954 4.722006 5.643953 5.992949 3.827716 6.042293 5.501495 4.655638 6.097785 2.464146 7.290525 7.128317 6.198228 7.426500 8.419736 7.672026 8.478669 7.259874 1.410291 2.815232 0.000000 4.317372 5.060498 5.665805 6.454294 6.062756 3.811427 7.302351 7.120148 6.136685 5.673214 2.471052 7.465536 8.407566 8.097053 6.787967 8.331162 9.245430 8.039417 9.105541 2.823332 1.410110 2.439983 0.000000 5.149139 5.409823 5.708228 6.529576 6.617497 4.334754 7.102452 6.735661 5.872841 6.464520 2.860198 7.988390 8.153727 7.512876 7.695034 9.000978 8.801400 8.873889 8.513016 2.453697 2.449008 1.414176 1.414267 0.000000 4.730081 2.953096 2.186089 1.108644 3.763852 3.738222 2.193439 3.158323 3.127783 4.777440 4.179876 4.255940 3.047596 4.436701 5.946887 5.506100 4.348186 6.233043 4.902616 4.393669 5.051090 5.378112 5.935602 6.085636 0.000000 4.896890 2.926909 2.200517 1.108026 3.156142 4.167164 2.199223 3.177474 3.148442 4.451011 5.082228 3.056002 3.043540 4.454831 5.398567 4.281943 4.350259 5.303910 4.913669 5.403370 6.108084 6.602255 7.196453 7.420277 1.770156 0.000000 4.771439 2.949700 2.198315 3.435243 4.015982 3.610204 3.397438 2.273723 1.093586 4.987909 3.934050 4.640403 4.671834 3.021504 6.234998 5.938956 5.066447 6.622488 4.401210 3.347756 5.355069 4.464951 6.116284 5.754738 4.141418 4.145905 0.000000 1.017904 3.259695 4.668455 5.689318 3.259021 2.151446 6.974126 6.892957 5.561038 2.151821 2.734544 4.541267 8.288422 8.160278 2.917060 4.929831 9.366152 4.278972 9.308054 4.045378 2.739149 5.006415 4.025444 5.008047 5.595402 5.885432 5.529237 0.000000 4.466891 2.978388 3.065210 3.219022 2.191557 4.272849 4.128866 4.444737 3.859986 3.463573 5.620024 1.095692 5.104797 5.616950 3.979673 2.179159 6.146316 3.462520 6.361502 6.155839 6.701988 7.542769 7.997340 8.373067 4.013166 2.508937 4.393234 5.444567 0.000000 7.673041 5.596081 4.355191 2.969410 6.191737 6.657325 2.181846 3.462954 4.532204 7.468185 7.084786 6.089913 1.096425 3.960681 8.485043 7.273531 2.186752 8.376961 3.456593 6.922184 8.057159 7.746277 8.782988 8.648452 3.116889 3.101182 5.576042 8.603735 5.328232 0.000000 7.585881 5.523404 4.244305 4.581809 6.539237 6.328470 3.468666 2.188640 2.949090 7.720374 6.424675 6.809214 3.960284 1.095994 8.936025 8.142916 3.456081 9.104032 2.185819 5.503186 7.759006 6.169323 8.246371 7.549603 5.293981 5.315410 2.938145 8.377634 6.165603 5.056658 0.000000 2.899025 4.531202 5.945986 6.704301 3.495229 4.237319 8.094877 8.218969 6.985010 2.195668 5.371041 3.979982 9.313647 9.536820 1.095767 3.467293 10.493641 2.185326 10.589999 6.634999 5.525087 7.767990 6.844286 7.868021 6.807044 6.408013 7.060068 2.880204 5.075365 9.469715 9.846987 0.000000 5.264605 4.788485 5.378044 5.558368 3.431788 5.713659 6.589749 6.946841 6.252002 3.893046 7.183814 2.170995 7.462151 8.090292 3.452045 1.095609 8.533958 2.181742 8.810560 8.017973 8.003646 9.410303 9.399718 10.040281 6.144390 4.715113 6.620002 6.020785 2.507594 7.510973 8.576866 4.358064 0.000000 9.460852 7.239224 5.799966 4.823148 8.000502 8.283998 3.425802 3.913419 5.360854 9.345719 8.528482 7.895335 2.182285 3.449763 10.438801 9.140127 1.095911 10.325461 2.177972 7.980912 9.625408 8.618588 10.166663 9.709215 5.172030 5.170018 6.157774 10.380395 7.011099 2.514914 4.353967 11.449936 9.316406 0.000000 4.694421 5.354929 6.458252 6.923551 3.927722 5.701424 8.203826 8.473011 7.468080 3.409503 7.090545 3.451785 9.250676 9.731174 2.169789 2.184364 10.414104 1.095720 10.626298 8.204837 7.549728 9.501164 8.942065 9.838601 7.256638 6.273745 7.671710 5.074323 4.354600 9.306330 10.128015 2.511890 2.498113 11.276221 0.000000 9.426433 7.211882 5.759477 5.410967 8.136060 8.156112 3.915160 3.429132 4.784492 9.446614 8.266790 8.180375 3.451813 2.178637 10.623193 9.495278 2.176643 10.625117 1.096051 7.415926 9.504282 7.965773 9.942943 9.246200 5.983145 5.994524 5.179556 10.289056 7.342161 4.353601 2.515597 11.606251 9.760192 2.497484 11.620669 0.000000 4.081788 3.050055 2.875825 4.071490 4.438210 2.765346 4.412067 3.670886 2.593861 4.914898 2.178658 5.572859 5.664998 4.492663 6.295508 6.803798 6.220378 7.109196 5.725492 1.091586 3.435402 2.168995 3.914821 3.438422 4.190717 4.989355 2.317376 4.554250 5.677095 6.409499 4.472390 6.877248 7.708589 7.265964 8.176044 6.510787 0.000000 2.641921 4.021705 5.049741 5.792206 4.598391 2.724152 6.990172 7.036331 5.919130 3.914789 2.189753 5.963022 8.168646 8.256275 4.859396 6.604827 9.237306 6.141133 9.273760 3.440950 1.096826 3.910956 2.166436 3.435189 5.310978 6.243265 6.042079 2.268976 6.680067 8.407472 8.551022 4.847316 7.681634 10.181009 6.973725 10.240476 4.349943 0.000000 5.867077 5.356137 5.178373 6.061892 6.745453 4.706174 6.196687 5.500975 4.832840 6.984503 3.450840 7.969328 7.187727 5.955060 8.335271 9.163590 7.533062 9.323680 6.979561 2.169632 3.910954 1.095742 3.435275 2.179082 5.872117 7.087933 4.555181 6.013045 8.107930 7.892681 5.800337 8.727795 10.112248 8.445176 10.364093 7.561889 2.488742 5.006609 0.000000 4.965358 5.968619 6.649786 7.355437 6.853645 4.681568 8.260107 8.158819 7.195805 6.315039 3.458940 8.250301 9.322172 9.150058 7.302015 9.016480 10.197764 8.602409 10.118631 3.919100 2.172422 3.436009 1.095827 2.180382 6.752484 8.045356 7.201224 4.517098 8.846426 9.624388 9.322865 7.222348 10.092572 11.087127 9.436608 10.959890 5.010622 2.485598 4.345506 0.000000 6.215783 6.490242 6.714570 7.475586 7.711661 5.430183 7.946963 7.556875 6.792355 7.545713 3.955652 9.078866 8.916218 8.216787 8.755011 10.095673 9.476849 9.953420 9.157356 3.446511 3.442864 2.183566 2.183211 1.095457 6.990524 8.401948 6.647569 6.013296 9.444241 9.410351 8.205338 8.882990 11.134895 10.336462 10.906691 9.817062 4.342371 4.339015 2.515847 2.517100 0.000000 0.2666522 0.1902313 0.1186831 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= 264 265 265 265 265 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 82365 LenC2= 13728 LenP2D= 43446. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.04D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 263 263 264 265 265 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -939.779345915730 -939.882942412454 -0.103596496724 -940.022451038668 -0.139508626215 -939.509528477202 0.512922561466 -940.070049325745 -0.560520848543 -940.120761265943 -0.050711940198 -940.121658900338 -0.000897634395 -940.121706648689 -0.000047748351 -940.121726982063 -0.000020333374 -940.121714892759 0.000012089304 -940.121714646803 0.000000245956 -940.121715390816 -0.000000744013 -940.121715744274 -0.000000353459 -940.121715785762 -0.000000041488 -940.121715786823 -0.000000001061 -940.121715787034 -0.000000000211 -940.121715787082 -0.000000000048 -940.121715787029 0.000000000053 -940.121715787 18 9.361749029940e+02 -5.788683470456e+03 2.109869631804e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367098. IVT= 247148 IEndB= 247148 NGot= 939524096 MDV= 229555299 LenX= 229555299 LenY= 229479782 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.06489584e-01 -9.86853990e-01 1.77421554e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015823741 0.021885862 -0.000294481 0.010458299 0.000959817 -0.003631222 0.004289640 -0.002951856 0.012559307 -0.002691404 0.001270318 -0.002985757 0.006651539 -0.010013397 0.001003740 0.011408937 0.002767861 0.000105779 0.008451620 -0.001553074 -0.004158975 0.012836233 -0.001593066 0.007662858 -0.018378882 0.003011543 0.001790314 0.002535008 -0.006625145 0.000420222 0.002550942 0.008143625 -0.000217494 -0.013542184 -0.003438559 -0.000111728 -0.003665684 0.000913729 0.004768058 -0.007329442 0.000775304 -0.007942120 -0.003311789 -0.017615446 -0.000032471 0.010297988 0.011018279 0.000165042 -0.008829257 0.001846885 0.009654951 0.003421765 0.017740669 -0.000073045 -0.006435360 0.000486282 -0.010269212 0.000419069 0.000360519 -0.006094899 0.000427223 0.000358100 0.005713587 -0.001759161 -0.005043011 -0.009648496 -0.002213920 -0.005191614 0.009583073 -0.003776372 -0.009964821 0.000098551 0.001220309 -0.001492999 0.000940822 0.001408019 0.000888388 0.001327382 0.006628112 -0.001604011 -0.011340840 0.009710329 -0.011219034 0.000385664 -0.003958325 0.003323701 -0.000502168 -0.000103714 0.000373250 0.006946825 -0.000386200 -0.000254514 -0.006581418 0.007596287 -0.002571159 0.000226918 -0.000388221 0.005246070 -0.000057701 -0.005163577 0.000903649 0.001962326 0.004062049 0.002105979 0.000084203 -0.005025433 0.000691471 -0.002053872 0.000987830 0.002459341 -0.002889045 0.001122151 0.002652166 0.003355440 -0.000918285 -0.002327081 -0.003865435 -0.001036192 -0.002319799 0.003972745 -0.001746205 -0.004404222 0.000022574 0.021885862 0.006314179 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -940.135120983690 -940.135186633344 -0.000065649655 -940.135284262086 -0.000097628742 -940.135277351077 0.000006911009 -940.135285412921 -0.000008061844 -940.135285498375 -0.000000085453 -940.135285580110 -0.000000081735 -940.135285583971 -0.000000003860 -940.135285584621 -0.000000000651 -940.135285584665 -0.000000000044 -940.135285584705 -0.000000000040 -940.135285585 11 9.351838902607e+02 -5.747148891645e+03 2.089487015839e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367098. IVT= 247148 IEndB= 247148 NGot= 939524096 MDV= 229555299 LenX= 229555299 LenY= 229479782 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= 37675 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 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 V V V V V -14.042400 -9.946639 -9.939039 -9.927269 -9.913973 -9.913020 -9.912277 -9.910306 -9.909823 -9.907154 -9.906783 -9.906260 -9.905060 -9.904779 -9.904720 -9.903634 -9.901474 -9.900521 -9.900248 -9.899724 -9.899321 -9.899179 -9.899096 -9.896829 -0.900665 -0.796099 -0.783316 -0.762852 -0.744262 -0.716420 -0.698534 -0.680152 -0.679025 -0.665157 -0.651128 -0.635701 -0.622640 -0.576633 -0.569521 -0.554125 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2.603163 2.680893 2.837441 2.170438 2.410225 2.300497 2.508489 2.576850 2.880081 2.582686 2.753730 2.856524 2.757989 2.777298 2.926512 2.937330 2.827437 2.820224 2.931904 2.910155 2.787560 2.968829 2.974293 2.963161 2.873819 2.986265 2.910284 2.869848 2.707756 2.648012 2.705874 2.709191 2.622129 2.806691 2.734347 2.650751 2.625700 2.801216 2.905744 3.019794 2.999498 2.794577 2.711126 2.772495 2.831102 2.855677 2.979490 2.884531 2.897082 3.056045 3.806315 57.412422 57.408018 57.407115 57.412590 57.409970 57.406304 57.411274 57.406134 57.404776 57.402680 57.400946 57.414676 57.401216 57.399332 57.396554 57.397848 57.393975 57.394876 57.393970 57.385405 57.384496 57.382563 57.386072 80.072053 9.351838902607D+02 PT8921.700S 2018-01-19T16:20:56.000+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 N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.453680 0.067982 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0.51574 0.25332 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 N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.503308 0.068832 0.298438 -0.686864 0.137019 0.157539 0.264342 0.331046 -0.572896 0.206607 0.329211 -0.403654 -0.421642 -0.448515 -0.369671 -0.260862 -0.240940 -0.220778 -0.233534 -0.376885 -0.416749 -0.244559 -0.243244 -0.246248 0.254796 0.251685 0.270309 0.314181 0.237675 0.240045 0.243031 0.230588 0.221750 0.223420 0.221725 0.223096 0.249365 0.230027 0.228222 0.226461 0.230938 0.00000 5.30873288e-01 -6.65683599e-01 2.02893750e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3493 -1.6920 0.5157 2.2248 -123.2563 -128.8670 -137.5029 -5.1429 4.7741 2.4351 6.6191 1.0084 -7.6275 -5.1429 4.7741 2.4351 46.6499 -38.5034 -9.7296 21.8692 2.4989 6.1298 -28.8447 -1.3408 19.5989 -24.9713 -6022.6204 -4530.7663 -603.5406 104.4556 -162.3854 370.1280 -97.0573 -257.1455 -62.2232 -1896.4340 -1207.6702 -987.8208 8.4427 -36.3672 38.6873 0 -940.1352856 4.434E-9 2.078E-5 4.9211467,0.7496951,-5.6708417,-3.823613,3.5494626,1.8104186 C01 [X(C23H17N1)] 0.5308733 -0.6656836 0.2028937 @ -0.000001064 0.000081549 -0.000055302 0.000007407 0.000077451 -0.000024678 -0.000037642 -0.000008425 -0.000006262 0.000009789 -0.000034743 0.000016837 0.000015589 -0.000018188 0.000018533 0.000018638 -0.000092529 0.000014550 -0.000024016 -0.000003952 -0.000015092 0.000024186 0.000009147 0.000010139 0.000000262 -0.000005429 0.000017147 -0.000018722 -0.000060008 0.000032663 0.000000534 0.000075720 0.000004762 -0.000008296 0.000023832 -0.000005229 0.000009694 -0.000008759 0.000000132 0.000015292 0.000000662 -0.000002949 -0.000003000 0.000012888 -0.000012134 -0.000022435 -0.000008509 -0.000007451 -0.000004191 0.000000964 0.000004729 0.000008550 -0.000014313 -0.000002527 0.000003509 -0.000003371 0.000010046 0.000006019 -0.000029837 0.000014841 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AuxInfo=1/0/N:24,22,23,19,17,16,18,20,21,14,13,12,15,9,4,11,8,7,3,5,10,2,6,1/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3/rA:41NC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s1s2;s4;s7;s3s8;s1s5;s6;s5;s7;s8;s10;s12;s13;s15s16;s14s17;s11;s11;s20;s21;s22s23;s4;s4;s9;s1;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000241195 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C23H17N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 290.2527999999998 0 1 AuxInfo=1/0/N:24,22,23,19,17,16,18,20,21,14,13,12,15,9,4,11,8,7,3,5,10,2,6,1/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3/rA:41NC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s1s2;s4;s7;s3s8;s1s5;s6;s5;s7;s8;s10;s12;s13;s15s16;s14s17;s11;s11;s20;s21;s22s23;s4;s4;s9;s1;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14046.inp" -scrdir="/scratch/" chk=000241195-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 000241195 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000181 0.000046 0.103166 0.027006 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.824489e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1782.3426515300 274 644 274 81 81 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.2527999999998 AuxInfo=1/0/N:24,22,23,19,17,16,18,20,21,14,13,12,15,9,4,11,8,7,3,5,10,2,6,1/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3/rA:41NC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s1s2;s4;s7;s3s8;s1s5;s6;s5;s7;s8;s10;s12;s13;s15s16;s14s17;s11;s11;s20;s21;s22s23;s4;s4;s9;s1;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.288608 0.000000 3.732873 1.475011 0.000000 4.738965 2.628767 1.535134 0.000000 2.275478 1.457023 2.582820 3.362745 0.000000 1.413133 1.413711 2.612387 3.739553 2.305257 0.000000 6.040675 3.816502 2.399722 1.517944 4.650582 4.901551 0.000000 6.006572 3.783187 2.338811 2.394675 4.780693 4.773486 1.431096 0.000000 4.703126 2.575795 1.377334 2.375355 3.679043 3.488417 2.351467 1.470419 0.000000 1.394860 2.338470 3.753614 4.600419 1.437510 2.305375 5.953569 6.041340 4.819409 0.000000 2.486844 2.647009 3.353468 4.399954 3.764347 1.474896 5.344604 5.099799 3.920190 3.682639 0.000000 3.612469 2.641209 3.251878 3.654661 1.420596 3.710100 4.800599 5.064689 4.221161 2.462386 5.151134 0.000000 7.355961 5.167823 3.788659 2.658127 5.903373 6.240230 1.404374 2.462878 3.685376 7.220157 6.618736 5.887333 0.000000 7.308707 5.127471 3.720727 3.739728 6.116003 6.047369 2.470262 1.413353 2.626042 7.373015 6.229196 6.321726 2.864296 0.000000 2.550412 3.690592 5.034836 5.749793 2.497894 3.690044 7.116193 7.268456 6.089582 1.412030 5.001499 2.884231 8.319139 8.586543 0.000000 4.170069 3.855665 4.641719 4.992313 2.435948 4.672089 6.155805 6.454808 5.602705 2.797662 6.144503 1.407972 7.166215 7.681387 2.471098 0.000000 8.449335 6.213273 4.757267 3.901391 7.023786 7.256110 2.431402 2.817567 4.266512 8.363110 7.518113 6.993447 1.419748 2.462497 9.490454 8.285120 0.000000 3.761751 4.260773 5.371867 5.888195 2.832206 4.664331 7.179652 7.423990 6.397330 2.410792 6.083216 2.469040 8.273286 8.701434 1.409781 1.427177 9.434503 0.000000 8.426771 6.194555 4.728660 4.316258 7.111012 7.172713 2.819218 2.432816 3.857529 8.426550 7.349615 7.176470 2.464584 1.415521 9.605250 8.508301 1.417224 9.620925 0.000000 3.753544 3.272891 3.431033 4.515896 4.615271 2.538945 5.072977 4.551416 3.497266 4.821915 1.423176 5.896014 6.297610 5.450694 6.186693 7.039300 6.968217 7.161988 6.603785 0.000000 2.930548 3.820045 4.640134 5.487798 4.702616 2.510030 6.516597 6.410341 5.308955 4.270560 1.427326 6.108385 7.708643 7.536946 5.402791 6.931205 8.664141 6.635066 8.587152 2.442548 0.000000 4.912055 4.657954 4.722006 5.643953 5.992949 3.827715 6.042292 5.501494 4.655638 6.097786 2.464146 7.290525 7.128318 6.198228 7.426500 8.419736 7.672026 8.478668 7.259874 1.410291 2.815232 0.000000 4.317372 5.060498 5.665805 6.454295 6.062756 3.811427 7.302351 7.120148 6.136686 5.673214 2.471052 7.465536 8.407566 8.097053 6.787967 8.331162 9.245430 8.039416 9.105541 2.823332 1.410110 2.439983 0.000000 5.149139 5.409823 5.708228 6.529576 6.617498 4.334754 7.102452 6.735661 5.872841 6.464520 2.860198 7.988390 8.153728 7.512876 7.695035 9.000979 8.801400 8.873889 8.513016 2.453697 2.449008 1.414176 1.414267 0.000000 4.730081 2.953096 2.186088 1.108644 3.763853 3.738222 2.193439 3.158323 3.127783 4.777440 4.179876 4.255941 3.047596 4.436701 5.946887 5.506101 4.348186 6.233043 4.902616 4.393669 5.051090 5.378112 5.935602 6.085636 0.000000 4.896891 2.926910 2.200517 1.108026 3.156143 4.167165 2.199223 3.177474 3.148442 4.451011 5.082228 3.056002 3.043540 4.454831 5.398567 4.281943 4.350259 5.303910 4.913669 5.403370 6.108085 6.602256 7.196454 7.420278 1.770157 0.000000 4.771439 2.949700 2.198316 3.435243 4.015983 3.610204 3.397438 2.273723 1.093585 4.987909 3.934050 4.640404 4.671834 3.021504 6.234998 5.938956 5.066446 6.622488 4.401210 3.347756 5.355070 4.464951 6.116284 5.754737 4.141418 4.145905 0.000000 1.017904 3.259695 4.668455 5.689318 3.259021 2.151447 6.974126 6.892957 5.561038 2.151822 2.734544 4.541267 8.288422 8.160278 2.917060 4.929831 9.366152 4.278971 9.308055 4.045378 2.739149 5.006416 4.025444 5.008047 5.595402 5.885433 5.529237 0.000000 4.466891 2.978388 3.065211 3.219023 2.191557 4.272849 4.128867 4.444738 3.859986 3.463573 5.620025 1.095693 5.104797 5.616951 3.979673 2.179159 6.146316 3.462520 6.361503 6.155839 6.701989 7.542769 7.997341 8.373068 4.013167 2.508937 4.393235 5.444568 0.000000 7.673042 5.596082 4.355191 2.969411 6.191738 6.657325 2.181847 3.462955 4.532205 7.468185 7.084787 6.089914 1.096425 3.960681 8.485043 7.273531 2.186752 8.376961 3.456593 6.922184 8.057160 7.746278 8.782989 8.648452 3.116890 3.101183 5.576043 8.603735 5.328232 0.000000 7.585881 5.523403 4.244305 4.581808 6.539236 6.328469 3.468666 2.188639 2.949090 7.720374 6.424675 6.809215 3.960284 1.095993 8.936024 8.142916 3.456080 9.104031 2.185819 5.503185 7.759006 6.169323 8.246371 7.549603 5.293981 5.315410 2.938145 8.377633 6.165603 5.056657 0.000000 2.899026 4.531202 5.945986 6.704301 3.495229 4.237320 8.094877 8.218969 6.985010 2.195668 5.371041 3.979981 9.313647 9.536821 1.095767 3.467293 10.493641 2.185325 10.589999 6.635000 5.525088 7.767990 6.844286 7.868022 6.807044 6.408014 7.060069 2.880204 5.075365 9.469716 9.846987 0.000000 5.264606 4.788486 5.378045 5.558368 3.431788 5.713659 6.589749 6.946842 6.252002 3.893046 7.183815 2.170995 7.462151 8.090293 3.452045 1.095609 8.533958 2.181742 8.810560 8.017973 8.003647 9.410303 9.399718 10.040281 6.144391 4.715113 6.620003 6.020785 2.507594 7.510974 8.576866 4.358064 0.000000 9.460852 7.239224 5.799965 4.823148 8.000502 8.283998 3.425802 3.913419 5.360854 9.345719 8.528481 7.895335 2.182284 3.449763 10.438801 9.140127 1.095911 10.325461 2.177972 7.980911 9.625408 8.618588 10.166663 9.709215 5.172030 5.170017 6.157774 10.380395 7.011099 2.514914 4.353966 11.449936 9.316406 0.000000 4.694422 5.354929 6.458252 6.923551 3.927722 5.701425 8.203826 8.473011 7.468080 3.409503 7.090545 3.451784 9.250676 9.731174 2.169789 2.184364 10.414104 1.095721 10.626299 8.204837 7.549728 9.501164 8.942065 9.838602 7.256639 6.273745 7.671711 5.074323 4.354599 9.306330 10.128015 2.511890 2.498113 11.276221 0.000000 9.426434 7.211882 5.759477 5.410968 8.136061 8.156112 3.915161 3.429132 4.784493 9.446614 8.266790 8.180376 3.451814 2.178638 10.623193 9.495279 2.176643 10.625117 1.096052 7.415926 9.504283 7.965773 9.942944 9.246200 5.983146 5.994525 5.179557 10.289057 7.342161 4.353601 2.515597 11.606252 9.760193 2.497485 11.620669 0.000000 4.081788 3.050055 2.875825 4.071490 4.438210 2.765345 4.412067 3.670886 2.593861 4.914899 2.178658 5.572859 5.664998 4.492662 6.295509 6.803799 6.220377 7.109196 5.725492 1.091586 3.435403 2.168996 3.914822 3.438423 4.190717 4.989355 2.317375 4.554250 5.677095 6.409499 4.472389 6.877249 7.708589 7.265963 8.176045 6.510787 0.000000 2.641921 4.021705 5.049742 5.792207 4.598392 2.724152 6.990172 7.036331 5.919130 3.914789 2.189754 5.963022 8.168646 8.256275 4.859397 6.604827 9.237306 6.141133 9.273760 3.440951 1.096827 3.910957 2.166436 3.435189 5.310978 6.243266 6.042080 2.268977 6.680068 8.407473 8.551022 4.847316 7.681634 10.181009 6.973725 10.240477 4.349944 0.000000 5.867077 5.356137 5.178373 6.061892 6.745454 4.706174 6.196687 5.500975 4.832840 6.984504 3.450841 7.969329 7.187727 5.955060 8.335272 9.163590 7.533062 9.323680 6.979561 2.169632 3.910955 1.095742 3.435276 2.179083 5.872117 7.087934 4.555180 6.013046 8.107931 7.892682 5.800337 8.727796 10.112249 8.445175 10.364094 7.561889 2.488742 5.006610 0.000000 4.965357 5.968619 6.649785 7.355437 6.853645 4.681568 8.260107 8.158819 7.195805 6.315039 3.458940 8.250301 9.322171 9.150058 7.302015 9.016481 10.197763 8.602408 10.118630 3.919099 2.172421 3.436009 1.095826 2.180382 6.752483 8.045356 7.201223 4.517098 8.846426 9.624388 9.322864 7.222348 10.092572 11.087126 9.436608 10.959890 5.010622 2.485598 4.345506 0.000000 6.215782 6.490241 6.714570 7.475586 7.711661 5.430182 7.946962 7.556874 6.792355 7.545713 3.955652 9.078866 8.916218 8.216787 8.755011 10.095673 9.476848 9.953420 9.157356 3.446511 3.442864 2.183566 2.183211 1.095457 6.990524 8.401949 6.647569 6.013296 9.444241 9.410351 8.205338 8.882991 11.134895 10.336462 10.906691 9.817062 4.342371 4.339016 2.515847 2.517100 0.000000 C23H17N 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 0 290.2527999999998 AuxInfo=1/0/N:24,22,23,19,17,16,18,20,21,14,13,12,15,9,4,11,8,7,3,5,10,2,6,1/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3/rA:41NC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s1s2;s4;s7;s3s8;s1s5;s6;s5;s7;s8;s10;s12;s13;s15s16;s14s17;s11;s11;s20;s21;s22s23;s4;s4;s9;s1;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2666522 0.1902313 0.1186830 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= 15931 NPrTT= 82365 LenC2= 13728 LenP2D= 43446. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.04D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 265 265 265 265 265 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -939.820531124924 -939.912663030616 -0.092131905692 -940.038853163056 -0.126190132441 -939.601997513757 0.436855649300 -940.093548567221 -0.491551053464 -940.134238517922 -0.040689950701 -940.135151951793 -0.000913433871 -940.135191967041 -0.000040015248 -940.135204202694 -0.000012235653 -940.135294261854 -0.000090059160 -940.135293628490 0.000000633365 -940.135294750282 -0.000001121792 -940.135294862507 -0.000000112225 -940.135294895507 -0.000000033000 -940.135294896608 -0.000000001101 -940.135294896740 -0.000000000132 -940.135294896795 -0.000000000055 -940.135294897 17 9.351837893816e+02 -5.747148591750e+03 2.089486855941e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367550. IVT= 247600 IEndB= 247600 NGot= 939524096 MDV= 229554847 LenX= 229554847 LenY= 229479330 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= 37675 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523408 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720132151. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.56D-14 1.00D-09 XBig12= 9.06D+02 1.71D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.56D-14 1.00D-09 XBig12= 1.65D+02 2.29D+00. 123 vectors produced by pass 2 Test12= 1.56D-14 1.00D-09 XBig12= 8.09D-01 7.77D-02. 123 vectors produced by pass 3 Test12= 1.56D-14 1.00D-09 XBig12= 3.81D-04 1.28D-03. 97 vectors produced by pass 4 Test12= 1.56D-14 1.00D-09 XBig12= 1.01D-07 2.09D-05. 14 vectors produced by pass 5 Test12= 1.56D-14 1.00D-09 XBig12= 9.55D-12 3.86D-07. 3 vectors produced by pass 6 Test12= 1.56D-14 1.00D-09 XBig12= 2.97D-15 3.39D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 606 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 276.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 340.481 14.157 332.983 -18.379 -9.663 155.504 639.539 19.210 635.651 -66.303 -37.119 313.740 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4765.500S 2018-01-19T16:41:02.000+01:00 -14.04240 -9.94664 -9.93904 -9.92726 -9.91397 -9.91302 -9.91228 -9.91030 -9.90982 -9.90715 -9.90679 -9.90627 -9.90506 -9.90479 -9.90472 -9.90363 -9.90148 -9.90052 -9.90025 -9.89973 -9.89931 -9.89918 -9.89910 -9.89683 -0.90067 -0.79610 -0.78331 -0.76285 -0.74427 -0.71642 -0.69853 -0.68015 -0.67903 -0.66516 -0.65113 -0.63570 -0.62264 -0.57663 -0.56952 -0.55412 -0.53769 -0.52412 -0.52305 -0.51384 -0.49004 -0.47403 -0.46311 -0.45013 -0.43577 -0.42505 -0.41538 -0.40400 -0.39922 -0.39604 -0.39412 -0.38291 -0.38151 -0.37902 -0.37563 -0.36795 -0.36612 -0.35848 -0.33943 -0.33204 -0.32317 -0.31687 -0.31362 -0.31210 -0.30601 -0.30414 -0.29802 -0.29452 -0.28612 -0.25818 -0.24880 -0.23678 -0.23133 -0.21543 -0.19682 -0.19133 -0.17401 -0.06826 -0.05306 -0.04255 -0.03070 -0.02540 -0.00960 0.01069 0.03251 0.05644 0.08947 0.09184 0.09395 0.09713 0.10762 0.11673 0.11761 0.12345 0.12887 0.13106 0.13195 0.13581 0.13651 0.13806 0.14221 0.15616 0.15934 0.16471 0.16647 0.17819 0.18778 0.19748 0.19987 0.20402 0.20930 0.21184 0.21350 0.22040 0.22669 0.23036 0.23065 0.24399 0.24987 0.25343 0.26090 0.26303 0.27620 0.28009 0.28164 0.28379 0.28716 0.29114 0.29434 0.30312 0.31377 0.32267 0.32426 0.32814 0.33561 0.34235 0.34368 0.35114 0.35200 0.35608 0.36120 0.36348 0.36868 0.37027 0.37440 0.37934 0.38188 0.38247 0.38905 0.39331 0.39552 0.40078 0.40470 0.41045 0.41140 0.41448 0.41650 0.42372 0.42664 0.42884 0.43528 0.43841 0.44075 0.44336 0.44942 0.46737 0.47462 0.48103 0.48166 0.49143 0.49806 0.50793 0.52463 0.53328 0.53505 0.54371 0.55201 0.56294 0.57202 0.57464 0.58999 0.59504 0.60278 0.61417 0.62017 0.62948 0.63285 0.63420 0.64146 0.64719 0.66099 0.67187 0.68520 0.70297 0.70705 0.71677 0.72381 0.74371 0.76128 0.76884 0.77539 0.78738 0.83048 0.85926 0.87598 0.89545 0.91406 0.91722 0.92094 0.92543 0.93634 0.94300 0.95242 0.96972 0.97497 0.98182 0.99001 1.00448 1.01007 1.02843 1.03734 1.06682 1.09164 1.10326 1.12303 1.13790 1.14669 1.15305 1.16687 1.17029 1.17662 1.20667 1.21282 1.22575 1.24386 1.26387 1.28924 1.29582 1.30443 1.35193 1.41593 1.44965 1.46492 1.47445 1.50285 1.50943 22.26880 22.38266 22.42331 22.50242 22.53506 22.55149 22.56057 22.57872 22.58778 22.59291 22.61905 22.65728 22.66425 22.68110 22.68647 22.69097 22.70780 22.71983 22.76882 22.77715 22.78084 22.79961 22.81755 31.52308 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 N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.503362 0.068762 0.298483 -0.686938 0.136926 0.157604 0.264370 0.330992 -0.572940 0.206683 0.329267 -0.403527 -0.421674 -0.448423 -0.369708 -0.260888 -0.240932 -0.220756 -0.233532 -0.377082 -0.416764 -0.244440 -0.243283 -0.246290 0.254809 0.251713 0.270305 0.314185 0.237717 0.240047 0.243003 0.230601 0.221757 0.223417 0.221726 0.223100 0.249443 0.230011 0.228170 0.226488 0.230959 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 N C C C C C C C C C C C C C C C C C C C C C C C -0.189177 0.068762 0.298483 -0.180416 0.136926 0.157604 0.264370 0.330992 -0.302635 0.206683 0.329267 -0.165810 -0.181627 -0.205420 -0.139107 -0.039131 -0.017515 0.000970 -0.010432 -0.127639 -0.186754 -0.016270 -0.016795 -0.015330 0.00000 -6.95872660e-01 4.98857895e-01 1.81658326e-01 3.40480756e+02 1.41573228e+01 3.32983303e+02 -1.83787343e+01 -9.66279788e+00 1.55503611e+02 -6.9822 0.0004 0.0007 0.0008 1.6553 2.5899 18.4391 28.5261 41.7687 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.3820 28.4809 41.7526 61.9684 67.6035 92.1378 145.8649 177.8224 190.9231 211.5532 220.0610 278.3755 300.3431 310.7604 340.3598 365.3920 404.3816 417.8477 426.1600 437.5616 464.5364 514.2186 536.0296 549.1673 557.2398 568.7453 583.9041 592.5990 608.5111 614.6349 635.7763 671.9413 691.2440 697.7466 723.9356 751.1953 757.6451 763.7543 766.9208 776.4714 814.5139 844.1029 847.9047 851.7466 864.4939 868.8034 884.6861 905.5097 917.1518 930.1463 933.3117 951.3668 958.5609 972.3288 972.8093 983.3509 987.7217 994.1893 1010.8375 1017.9433 1025.4373 1069.4077 1082.7426 1099.1416 1111.2813 1117.2437 1164.2196 1166.2548 1173.1861 1174.3029 1177.6512 1194.1959 1202.9904 1221.8700 1242.3032 1251.0920 1286.5110 1297.8802 1299.9902 1322.9216 1329.2754 1375.4550 1391.3498 1413.0843 1416.5622 1417.8270 1436.5320 1450.3623 1454.1243 1463.0083 1477.1315 1485.3465 1541.1286 1578.6817 1583.6187 1589.8093 1613.7071 1616.4444 1622.0000 1629.3527 2982.7309 3025.8092 3117.3932 3119.0773 3124.4367 3126.7485 3130.9723 3132.4019 3140.3626 3143.3962 3145.7523 3159.0302 3161.5913 3162.1700 3163.0045 3190.8952 3602.1864 3.7972 4.7011 4.3426 5.0552 4.3856 4.8904 4.9081 4.3443 5.0181 2.5334 5.4250 6.1369 5.1983 4.5337 4.7343 4.7013 2.8173 2.4056 3.0301 2.9135 3.9679 3.7452 1.2504 4.2103 3.2437 5.2871 3.6755 6.3823 4.4408 6.4078 5.9736 6.0250 4.3830 1.7844 1.9661 1.4331 3.8623 2.7787 1.9409 2.1190 4.5258 1.2847 4.7764 1.5077 1.3233 4.6632 2.8620 2.3328 1.5820 1.6430 1.3833 1.7556 2.9513 1.3077 1.4090 1.3286 4.8680 1.3629 2.2114 2.2067 2.4474 2.4810 1.6751 1.8772 1.3834 1.3716 1.1925 1.1195 1.0858 1.6254 1.6210 1.1312 1.8190 2.1997 2.6865 1.5802 3.1267 1.6998 2.7620 1.7532 1.7994 5.3527 3.5328 5.2412 2.1285 1.3769 2.4463 2.6882 3.3840 3.1606 2.5953 3.2977 5.7187 5.9011 6.2571 6.7852 6.1361 7.7826 7.4956 7.2855 1.0614 1.0977 1.0866 1.0853 1.0849 1.0894 1.0874 1.0890 1.0947 1.0937 1.0953 1.1001 1.0968 1.0994 1.1001 1.0940 1.0801 0.0008 0.0022 0.0045 0.0114 0.0118 0.0245 0.0615 0.0809 0.1078 0.0668 0.1548 0.2802 0.2763 0.2580 0.3231 0.3698 0.2714 0.2475 0.3242 0.3287 0.5045 0.5835 0.2117 0.7481 0.5934 1.0076 0.7383 1.3205 0.9688 1.4262 1.4226 1.6028 1.2339 0.5119 0.6071 0.4765 1.3062 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