Gaussian 09 GINC-KIMIK2020 CBGUSER 000195312 EM64L-G09RevD.01 1-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 264.14619999999985 0 1 AuxInfo=1/0/N:20,18,16,19,17,14,13,12,11,15,10,9,7,8,6,5,4,2,1,3/CRV:10.3,15.1/rA:46OOOOOO1CCCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s4s7;s1s8;s1s9;s5s10;s2;s4;s3s6;s13;s5;s14;s15;s17;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8586.inp" -scrdir="/scratch/" chk=000195312.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 000195312 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R46 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 10 11 7 13 8 15 9 14 12 17 15 8 9 21 10 22 11 23 12 24 25 26 27 28 16 29 30 18 31 32 19 33 34 35 20 36 37 38 39 40 41 42 43 44 45 46 1.4432 1.4367 1.4426 1.4569 1.4663 1.3758 1.4415 1.4577 1.4457 1.4522 1.2091 1.5432 1.5472 1.1142 1.5399 1.1179 1.5381 1.1145 1.5341 1.1195 1.104 1.1122 1.1069 1.1027 1.5175 1.1023 1.1085 1.5174 1.1064 1.1034 1.4884 1.0996 1.0963 1.0957 1.5184 1.104 1.1036 1.0947 1.0978 1.0987 1.103 1.1015 1.1015 1.0986 1.0988 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 10 7 8 9 12 2 2 2 8 8 9 3 3 3 7 7 10 4 4 4 7 7 11 1 1 1 8 8 12 1 1 1 9 9 25 5 5 5 10 10 27 2 2 2 16 16 29 4 4 4 18 18 31 3 3 6 13 13 13 33 33 34 5 5 5 20 20 36 14 14 14 38 38 39 15 15 15 41 41 42 17 17 17 44 44 45 1 2 3 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 11 13 15 14 17 8 9 21 9 21 21 7 10 22 10 22 22 7 11 23 11 23 23 8 12 24 12 24 24 9 25 26 25 26 26 10 27 28 27 28 28 16 29 30 29 30 30 18 31 32 31 32 32 6 19 19 33 34 35 34 35 35 20 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 114.1942 115.513 119.1567 114.5047 113.6345 108.3812 101.8804 111.0068 114.9248 110.3411 110.01 106.2676 106.177 109.0144 113.131 110.9537 110.9983 108.7947 101.9347 109.9232 114.6729 109.2923 111.9238 109.7955 103.3046 109.6217 114.6754 109.3094 109.9389 114.6489 107.7472 102.29 111.2527 110.679 109.8076 103.0327 110.6608 109.2774 110.4694 113.2781 109.9379 103.6985 109.1251 108.2583 112.8222 112.48 110.135 103.8531 109.2368 107.7405 113.0465 112.7478 109.8788 122.3054 108.5419 129.1518 110.7008 111.7381 111.2162 106.7793 107.8609 108.3565 103.7707 108.785 108.9259 112.5546 112.497 110.0251 111.4664 111.1731 110.9969 108.3331 108.2038 106.4756 112.4028 110.8241 110.7509 107.7555 107.8202 107.07 111.0192 110.9881 111.5933 106.4361 108.2993 108.3105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 10 10 10 13 13 13 7 7 7 15 15 15 8 8 14 14 14 9 9 9 17 17 17 12 12 12 2 2 2 9 9 9 21 21 21 2 2 2 8 8 8 21 21 21 3 3 3 7 7 7 22 22 22 4 4 4 7 7 7 23 23 23 1 1 1 8 8 8 24 24 24 2 2 2 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 3 3 3 6 6 6 5 5 5 36 36 36 37 37 37 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 10 10 10 11 11 11 7 7 7 13 13 13 8 8 8 15 15 9 9 9 14 14 14 12 12 12 17 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 8 12 24 9 25 26 8 9 21 16 29 30 7 10 22 6 19 7 11 23 18 31 32 10 27 28 20 36 37 3 10 22 3 10 22 3 10 22 4 11 23 4 11 23 4 11 23 1 12 24 1 12 24 1 12 24 1 25 26 1 25 26 1 25 26 5 27 28 5 27 28 5 27 28 33 34 35 33 34 35 33 34 35 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 68.2218 -169.0232 -51.8724 -37.6008 86.8438 -157.4432 -81.3998 157.0185 39.9308 -171.7887 -51.3195 68.5525 -101.3587 137.9281 18.2838 1.8119 -178.5032 80.0014 -158.4902 -39.6396 -168.7104 -47.8395 71.4853 -169.899 -51.8057 69.3909 -178.9271 61.0402 -58.8935 120.9956 -122.8845 2.6252 -125.8233 -9.7034 115.8063 -0.7444 115.3755 -119.1148 -90.8499 155.7763 29.183 152.2073 38.8335 -87.7598 26.9557 -86.4181 146.9886 74.9797 -40.7752 -164.7365 -41.1939 -156.9487 79.09 -166.6796 77.5655 -46.3957 -133.4811 103.9497 -18.4235 -16.1278 -138.697 98.9298 109.0989 -13.4703 -135.8435 133.406 15.1786 -108.6582 -107.147 134.6255 10.7888 16.4788 -101.7486 134.4146 -52.498 66.3774 -172.3928 -170.4311 -51.5556 69.6741 64.2364 -176.8882 -55.6584 -176.807 62.2112 -56.111 64.9189 -56.063 -174.3852 -60.4664 178.5517 60.2295 -2.1405 -122.7838 118.5342 177.5161 56.8728 -61.8092 -59.5144 58.6538 179.5662 57.9242 176.0924 -62.9953 -177.0921 -58.9239 61.9884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 249 276 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 46 46 46 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= 14878 NPrTT= 74418 LenC2= 13048 LenP2D= 40323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.44D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 249 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00159 0.00226 0.00371 0.00411 0.00511 0.00526 0.00547 0.00703 0.00910 0.00955 0.00957 0.01069 0.01164 0.01464 0.01494 0.02661 0.02951 0.03298 0.03845 0.04260 0.04448 0.04805 0.04838 0.04974 0.05231 0.05381 0.05454 0.05479 0.05634 0.05690 0.05701 0.05721 0.05734 0.05750 0.05756 0.05783 0.05797 0.05857 0.05983 0.06106 0.06159 0.07040 0.07332 0.07546 0.07659 0.07719 0.08576 0.10631 0.11056 0.11065 0.11124 0.11455 0.11847 0.13191 0.13502 0.13512 0.13670 0.13828 0.14516 0.15534 0.15967 0.15994 0.15999 0.16000 0.16001 0.16011 0.16020 0.16051 0.16068 0.16150 0.16431 0.16970 0.18408 0.19506 0.20436 0.20950 0.21907 0.22126 0.22217 0.23815 0.24537 0.24921 0.25064 0.26108 0.26876 0.27154 0.28582 0.29114 0.30367 0.30571 0.30629 0.31575 0.31703 0.31918 0.32163 0.32290 0.32434 0.32563 0.32769 0.32913 0.33217 0.33234 0.33263 0.33310 0.33336 0.33358 0.33408 0.33506 0.33525 0.33595 0.33734 0.33774 0.33811 0.33838 0.33912 0.34017 0.34105 0.34181 0.34297 0.34433 0.35934 0.36751 0.37250 0.37637 0.38200 0.38481 0.38932 0.39247 0.42096 0.47736 0.55130 0.93579 RFO step: Lambda=-2.34959537D-08. 1 2 0.00162786 0.00000095 0.00000056 0.00000003 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 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 2.77540 2.78915 2.76974 2.79459 2.82732 2.64551 2.77078 2.79867 2.76606 2.77740 2.36606 2.95093 2.92254 2.10103 2.91920 2.08836 2.92819 2.10032 2.89076 2.10422 2.09477 2.08358 2.09728 2.09633 2.88771 2.10198 2.09381 2.88747 2.08837 2.10236 2.86259 2.08596 2.08657 2.08883 2.88801 2.10307 2.10488 2.08922 2.08597 2.08618 2.07745 2.08594 2.08681 2.08557 2.08562 2.08889 1.95342 1.99904 2.07078 2.00892 1.97522 1.95797 1.84356 1.92808 1.96245 1.88260 1.88847 1.88734 1.88453 1.89210 1.94751 1.93189 1.91875 1.95490 1.81731 1.91371 1.95551 1.88117 1.94162 1.92996 1.85072 1.92855 1.98747 1.87128 1.89618 1.99209 1.91136 1.84750 1.91600 1.89223 1.90181 1.85235 1.94040 1.94236 1.91212 1.91292 1.90305 1.87158 1.90297 1.91645 1.94137 1.93442 1.89678 1.86315 1.90984 1.90314 1.95569 1.93728 1.89402 2.16560 1.92795 2.18950 1.92660 1.93530 1.92379 1.89218 1.89019 1.89470 1.87210 1.91556 1.91068 1.94441 1.93922 1.88194 1.92455 1.92790 1.93332 1.89318 1.89473 1.88911 1.94485 1.91068 1.90587 1.91688 1.91495 1.86901 1.92809 1.92207 1.92946 1.88827 1.89399 1.90110 1.18598 -2.93474 -0.88306 -0.51269 1.64312 -2.59231 -1.28981 2.84963 0.81135 -2.99366 -0.88988 1.18645 -2.02136 2.15207 0.07401 0.09892 -3.05962 1.61442 -2.55216 -0.47316 3.09639 -1.06691 1.00227 3.01999 -1.18518 0.93995 -3.06879 1.09945 -0.96292 1.85499 -2.35809 -0.21524 -2.35314 -0.28303 1.85982 -0.27234 1.79776 -2.34257 -1.18990 3.05841 0.91665 2.95239 0.91751 -1.22424 0.87502 -1.15985 2.98158 1.33464 -0.74697 -2.84498 -0.73714 -2.81876 1.36643 -2.88749 1.31408 -0.78392 -2.63523 1.49466 -0.58109 -0.51903 -2.67233 1.53511 1.58806 -0.56524 -2.64099 -3.11414 1.07254 -1.01488 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-0.00061 -0.00063 -0.00059 -0.00048 -0.00050 -0.00046 -0.00062 -0.00064 -0.00060 0.00031 0.00036 0.00040 0.00027 0.00032 0.00036 0.00035 0.00040 0.00044 0.00012 0.00012 0.00010 0.00013 0.00013 0.00011 0.00007 0.00007 0.00005 -0.00124 -0.00135 -0.00134 -0.00121 -0.00132 -0.00131 -0.00004 -0.00006 0.00003 -0.00013 -0.00014 -0.00006 -0.00014 -0.00016 -0.00008 2.77530 2.78911 2.76967 2.79457 2.82724 2.64564 2.77072 2.79869 2.76604 2.77742 2.36602 2.95095 2.92255 2.10105 2.91928 2.08837 2.92824 2.10033 2.89074 2.10422 2.09475 2.08359 2.09729 2.09633 2.88769 2.10200 2.09381 2.88746 2.08835 2.10238 2.86259 2.08597 2.08656 2.08883 2.88801 2.10308 2.10488 2.08922 2.08597 2.08619 2.07744 2.08593 2.08683 2.08558 2.08562 2.08888 1.95349 1.99908 2.07066 2.00892 1.97513 1.95807 1.84380 1.92802 1.96224 1.88249 1.88851 1.88738 1.88461 1.89211 1.94750 1.93188 1.91864 1.95516 1.81711 1.91373 1.95531 1.88129 1.94161 1.93004 1.85074 1.92859 1.98749 1.87121 1.89609 1.99210 1.91140 1.84761 1.91594 1.89216 1.90179 1.85239 1.94045 1.94234 1.91201 1.91295 1.90305 1.87163 1.90298 1.91644 1.94136 1.93446 1.89670 1.86311 1.90983 1.90312 1.95573 1.93729 1.89403 2.16553 1.92792 2.18960 1.92659 1.93535 1.92374 1.89220 1.89015 1.89472 1.87211 1.91551 1.91073 1.94437 1.93928 1.88192 1.92453 1.92790 1.93332 1.89319 1.89472 1.88913 1.94481 1.91068 1.90583 1.91699 1.91492 1.86903 1.92806 1.92213 1.92943 1.88824 1.89396 1.90115 1.18559 -2.93505 -0.88344 -0.51175 1.64401 -2.59137 -1.28938 2.85009 0.81166 -2.99248 -0.88868 1.18756 -2.02116 2.15221 0.07423 0.09880 -3.05971 1.61411 -2.55269 -0.47380 3.09641 -1.06687 1.00232 3.02165 -1.18360 0.94155 -3.06863 1.09969 -0.96265 1.85451 -2.35845 -0.21575 -2.35339 -0.28316 1.85954 -0.27273 1.79749 -2.34299 -1.18931 3.05920 0.91750 2.95282 0.91815 -1.22355 0.87568 -1.15899 2.98250 1.33468 -0.74703 -2.84488 -0.73720 -2.81891 1.36642 -2.88745 1.31402 -0.78383 -2.63642 1.49346 -0.58218 -0.52013 -2.67344 1.53411 1.58697 -0.56635 -2.64198 -3.11475 1.07191 -1.01547 -0.98855 -3.08508 1.11073 1.09524 -1.00128 -3.08866 -1.03474 1.06257 -3.12201 -3.11401 -1.01670 1.08190 1.05693 -3.12895 -1.03035 -3.12887 1.06193 -1.03107 1.06378 -1.02861 -3.12161 -1.05692 3.13387 1.04087 -0.00811 -2.13212 2.11001 3.11628 0.99227 -1.04878 -1.06611 1.01870 3.12045 1.03047 3.11529 -1.06615 3.12928 -1.06910 1.03265 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000006 0.007204 0.001628 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.654441e-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 R46 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 10 11 7 13 8 15 9 14 12 17 15 8 9 21 10 22 11 23 12 24 25 26 27 28 16 29 30 18 31 32 19 33 34 35 20 36 37 38 39 40 41 42 43 44 45 46 1.4687 1.476 1.4657 1.4788 1.4962 1.3999 1.4662 1.481 1.4637 1.4697 1.2521 1.5616 1.5465 1.1118 1.5448 1.1051 1.5495 1.1114 1.5297 1.1135 1.1085 1.1026 1.1098 1.1093 1.5281 1.1123 1.108 1.528 1.1051 1.1125 1.5148 1.1038 1.1042 1.1054 1.5283 1.1129 1.1139 1.1056 1.1038 1.104 1.0993 1.1038 1.1043 1.1036 1.1037 1.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 10 7 8 9 12 2 2 2 8 8 9 3 3 3 7 7 10 4 4 4 7 7 11 1 1 1 8 8 12 1 1 1 9 9 25 5 5 5 10 10 27 2 2 2 16 16 29 4 4 4 18 18 31 3 3 6 13 13 13 33 33 34 5 5 5 20 20 36 14 14 14 38 38 39 15 15 15 41 41 42 17 17 17 44 44 45 1 2 3 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 11 13 15 14 17 8 9 21 9 21 21 7 10 22 10 22 22 7 11 23 11 23 23 8 12 24 12 24 24 9 25 26 25 26 26 10 27 28 27 28 28 16 29 30 29 30 30 18 31 32 31 32 32 6 19 19 33 34 35 34 35 35 20 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 111.9225 114.5366 118.6467 115.1027 113.172 112.1836 105.6281 110.4709 112.4399 107.8649 108.2014 108.1366 107.9757 108.4092 111.5839 110.6894 109.936 112.0075 104.124 109.6475 112.0424 107.7833 111.2464 110.5787 106.0382 110.4978 113.8738 107.2163 108.6428 114.1381 109.5127 105.8541 109.7788 108.4171 108.9658 106.1319 111.177 111.2888 109.5566 109.6021 109.0368 107.2338 109.0322 109.8044 111.2324 110.8343 108.6773 106.7505 109.426 109.042 112.0528 110.9979 108.5191 124.0795 110.4636 125.4491 110.386 110.8843 110.2253 108.4142 108.3 108.5581 107.2634 109.7534 109.474 111.4066 111.1091 107.8271 110.2687 110.4607 110.7712 108.471 108.56 108.2379 111.4315 109.4738 109.1983 109.8294 109.7188 107.0865 110.4714 110.1266 110.5501 108.1898 108.5175 108.925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 10 10 10 13 13 13 7 7 7 15 15 15 8 8 14 14 14 9 9 9 17 17 17 12 12 12 2 2 2 9 9 9 21 21 21 2 2 2 8 8 8 21 21 21 3 3 3 7 7 7 22 22 22 4 4 4 7 7 7 23 23 23 1 1 1 8 8 8 24 24 24 2 2 2 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 3 3 3 6 6 6 5 5 5 36 36 36 37 37 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 10 10 10 11 11 11 7 7 7 13 13 13 8 8 8 15 15 9 9 9 14 14 14 12 12 12 17 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 8 12 24 9 25 26 8 9 21 16 29 30 7 10 22 6 19 7 11 23 18 31 32 10 27 28 20 36 37 3 10 22 3 10 22 3 10 22 4 11 23 4 11 23 4 11 23 1 12 24 1 12 24 1 12 24 1 25 26 1 25 26 1 25 26 5 27 28 5 27 28 5 27 28 33 34 35 33 34 35 33 34 35 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 44 45 46 44 45 46 44 45 67.9518 -168.1481 -50.5954 -29.3749 94.1437 -148.5286 -73.9005 163.2717 46.4871 -171.5242 -50.9865 67.9783 -115.8156 123.3047 4.2404 5.668 -175.3031 92.4995 -146.228 -27.1099 177.4099 -61.1297 57.426 173.0328 -67.9056 53.8552 -175.8287 62.9936 -55.171 106.2831 -135.1085 -12.3321 -134.825 -16.2167 106.5598 -15.6041 103.0043 -134.2193 -68.1763 175.2338 52.5203 169.1594 52.5696 -70.1439 50.1351 -66.4548 170.8318 76.4693 -42.7985 -163.0051 -42.235 -161.5029 78.2906 -165.441 75.2912 -44.9154 -150.9876 85.6377 -33.2941 -29.7385 -153.1131 87.9551 90.989 -32.3857 -151.3175 -178.4272 61.4519 -58.1483 -56.6121 -176.733 63.6667 62.7886 -57.3323 -176.9326 -59.3039 60.8602 -178.9011 -178.4352 -58.2711 61.9677 60.5374 -179.2985 -59.0598 -179.2778 60.837 -59.0816 60.9425 -58.9427 -178.8614 -60.5613 179.5535 59.6348 -0.3938 -122.0842 120.9716 178.6189 56.9285 -60.0157 -61.0812 58.3706 178.7871 59.0492 178.5009 -61.0826 179.3026 -61.2457 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.14619999999985 AuxInfo=1/0/N:20,18,16,19,17,14,13,12,11,15,10,9,7,8,6,5,4,2,1,3/CRV:10.3,15.1/rA:46OOOOOO1CCCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s4s7;s1s8;s1s9;s5s10;s2;s4;s3s6;s13;s5;s14;s15;s17;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.084393 0.000000 2.962360 3.412143 0.000000 3.487020 3.040085 4.473708 0.000000 3.388271 5.441321 3.867751 6.406673 0.000000 5.010441 3.671592 2.265619 5.896192 4.849584 0.000000 2.810744 1.442648 2.408116 2.430809 4.740579 3.537302 0.000000 2.441184 2.422136 1.466253 3.779635 3.371713 2.748809 1.543193 0.000000 2.504566 2.322527 3.612861 1.441483 5.049505 5.033760 1.547210 2.605330 0.000000 1.443195 3.572212 2.404020 4.110702 2.333132 4.037208 2.572893 1.539900 2.810322 0.000000 1.436661 3.704974 3.784060 2.315291 4.520039 5.660712 2.597374 2.987983 1.538085 2.417908 0.000000 2.335622 4.918041 2.766809 5.524425 1.445665 4.289068 3.919514 2.587863 4.304638 1.534058 3.670897 0.000000 5.190382 1.456850 3.665489 4.132096 6.231098 3.136273 2.452373 3.135999 3.659527 4.565639 4.993056 5.690561 0.000000 4.821644 3.060008 5.389983 1.457671 7.443125 6.370565 3.115253 4.621364 2.438382 5.206646 3.650609 6.686044 3.937646 0.000000 4.324438 3.899808 1.375831 5.518053 4.581441 1.209131 3.307301 2.451221 4.728780 3.584844 5.110106 3.709845 3.634613 6.216724 0.000000 6.400461 2.339325 5.132769 4.931511 7.256197 4.346044 3.689254 4.427911 4.563899 5.731836 6.020728 6.917993 1.517539 4.327256 5.041995 0.000000 4.535820 6.859434 4.932126 7.762309 1.452193 5.800658 6.124422 4.704901 6.442420 3.681503 5.767167 2.425304 7.564678 8.855187 5.488244 8.604014 0.000000 5.784583 4.337248 6.265690 2.342326 8.681120 7.305988 4.249277 5.765741 3.678565 6.375545 4.627233 7.775248 4.934642 1.517397 7.039858 5.324013 10.053020 0.000000 5.082223 5.217102 2.326092 6.396440 5.444940 2.439254 4.467280 3.716874 5.794669 4.608489 5.977719 4.424494 4.870631 7.179839 1.488420 6.292462 6.098205 7.780996 0.000000 5.627562 7.463589 6.052316 8.624518 2.337522 6.577320 6.967657 5.592262 7.230362 4.638674 6.685399 3.682629 8.170264 9.590003 6.504550 9.006707 1.518363 10.899121 7.268431 0.000000 3.250853 2.115439 2.369230 2.477348 5.464209 3.573641 1.114191 2.195047 2.194324 3.285293 3.078033 4.437375 2.609960 3.154142 3.146423 3.973425 6.764277 3.931715 4.033767 7.746731 0.000000 3.404794 2.420448 2.113697 4.551288 3.369170 2.328081 2.205687 1.117914 3.326870 2.203354 3.902436 3.011161 2.887850 5.153361 2.530421 3.994327 4.680085 6.397648 3.974979 5.327884 2.944973 0.000000 3.190145 2.324064 4.344281 2.101139 5.187998 5.452679 2.185247 3.087560 1.114475 3.210453 2.210837 4.737435 3.771358 2.569325 5.359284 4.349364 6.613205 4.014924 6.572250 7.181960 3.053557 3.500156 0.000000 2.102626 3.638369 3.368303 4.322935 2.296585 4.634641 2.982327 2.182776 2.910792 1.119451 2.630755 2.185811 4.780587 5.272692 4.421265 5.711463 3.710907 6.586799 5.581556 4.335165 3.920638 2.454315 2.908384 0.000000 2.061471 4.324599 4.694093 2.957790 4.610122 6.472711 3.447673 3.730645 2.194416 2.877082 1.103975 4.042189 5.715529 4.120296 6.008569 6.577298 5.805057 5.162303 6.940940 6.556024 4.085482 4.486160 2.366773 2.691468 0.000000 1.995291 4.387959 4.201651 2.292444 5.347976 6.228071 3.186372 3.729848 2.193360 3.268907 1.112186 4.323680 5.561856 3.731491 5.529827 6.646454 6.490966 4.359457 6.177795 7.532442 3.306334 4.750078 3.033710 3.669800 1.813243 0.000000 2.305190 5.692285 3.437791 5.761035 2.108204 5.221938 4.540346 3.412699 4.677461 2.183195 3.703863 1.106942 6.546647 7.053602 4.481621 7.813743 2.643367 8.031609 4.952003 4.026581 4.946261 4.019887 5.201445 2.816161 3.998664 4.153485 0.000000 3.034415 5.060075 2.305318 5.948758 2.087672 3.615491 4.089472 2.650583 4.809146 2.214993 4.369858 1.102667 5.564747 7.057459 2.951190 6.873071 2.756735 8.073161 3.493340 4.062624 4.421576 2.973016 5.339672 3.025775 4.921015 4.921440 1.809320 0.000000 5.385620 2.095206 3.729577 3.997243 6.831019 3.404056 2.652452 3.539000 3.855825 4.992804 5.149803 6.086718 1.102341 3.783427 3.667319 2.194489 8.138049 4.476644 4.650607 8.891153 2.331410 3.566089 4.205277 5.388160 5.999458 5.509497 6.839987 5.882128 0.000000 5.211011 2.088782 3.227589 4.874377 5.710446 2.157227 2.772011 2.874824 4.174967 4.358844 5.310927 5.246600 1.108473 4.903926 2.898240 2.194998 6.950907 5.925738 4.202463 7.537971 2.977854 2.367781 4.331118 4.637620 6.044756 5.946233 6.189748 4.969672 1.812489 0.000000 5.020128 2.295542 5.015711 2.100423 7.286883 5.636028 2.748138 4.255165 2.613267 5.121441 4.061822 6.584115 2.942758 1.106440 5.644729 3.247926 8.718211 2.200276 6.686391 9.405704 2.799794 4.608145 2.673155 5.201917 4.626195 4.318430 7.106477 6.835297 2.824379 3.975337 0.000000 5.175611 3.508192 6.097315 2.079022 7.640424 7.049925 3.730155 5.128499 2.769448 5.525934 3.884728 7.046366 4.534076 1.103355 6.974447 4.678802 9.060030 2.194232 8.038383 9.661440 4.022887 5.566820 2.480250 5.373433 4.060780 4.092933 7.407518 7.546774 4.587802 5.491176 1.808817 0.000000 6.422932 2.521274 5.403927 5.253802 6.915915 4.605157 3.938559 4.478172 4.664485 5.616219 6.062637 6.790405 2.166055 4.711652 5.384165 1.099608 8.252734 5.895932 6.752971 8.485734 4.486719 3.873582 4.223967 5.396749 6.464416 6.829983 7.729979 6.844047 3.098095 2.573034 3.727802 4.846720 0.000000 6.682565 2.651752 5.744043 4.635632 7.928667 5.254665 3.964279 4.995812 4.549787 6.213367 6.077260 7.522720 2.176532 3.746321 5.809615 1.096347 9.324518 4.619826 7.002609 9.756356 4.170383 4.742028 4.288584 6.163753 6.593701 6.607319 8.336413 7.567531 2.512109 3.111213 2.683785 4.033837 1.762716 0.000000 7.297181 3.319056 5.686335 5.909124 7.953683 4.510809 4.573689 5.175621 5.583494 6.563379 7.014783 7.631181 2.169553 5.278477 5.339581 1.095701 9.237194 6.125797 6.484834 9.616790 4.721917 4.652525 5.428850 6.603205 7.618395 7.609925 8.567130 7.458980 2.614938 2.525430 4.176474 5.683856 1.774477 1.777404 0.000000 4.488695 7.398117 5.373582 7.884272 2.088144 6.563146 6.514673 5.196290 6.643746 3.966158 5.732365 2.684236 8.212827 9.081515 6.092510 9.308799 1.104042 10.207946 6.577574 2.193239 7.103079 5.373524 6.879255 4.045077 5.692374 6.336275 2.427678 3.175442 8.711934 7.686768 9.072524 9.271492 8.998023 9.952954 10.004575 0.000000 4.967983 7.096976 4.773888 8.162775 2.089614 5.445739 6.345865 4.844007 6.884660 4.077342 6.292526 2.669462 7.616628 9.251532 5.105400 8.725663 1.103624 10.392061 5.526664 2.192208 6.859073 4.781695 7.161735 4.332407 6.495922 6.947829 2.952232 2.539273 8.124996 6.891137 9.035875 9.567265 8.456489 9.516127 9.257886 1.808692 0.000000 6.797789 4.875048 7.131525 3.325574 9.567388 7.943662 5.052227 6.593493 4.561099 7.292280 5.622282 8.724820 5.308671 2.171781 7.795797 5.416570 10.966496 1.094698 8.568619 11.745255 4.766620 7.111266 4.723825 7.432974 6.089575 5.421991 9.040356 9.005524 4.851131 6.370070 2.592881 2.559034 6.010730 4.549762 6.130525 11.170670 11.307784 0.000000 5.761101 4.400608 5.871483 2.611698 8.686423 6.902107 4.158446 5.624610 3.904485 6.360935 4.795256 7.658141 4.780390 2.170516 6.551767 5.365847 10.017635 1.097846 7.129957 10.968865 3.566518 6.310561 4.472204 6.747843 5.517421 4.422311 7.905396 7.822138 4.112863 5.701224 2.535662 3.105535 6.085112 4.772979 6.060748 10.180480 10.247693 1.777544 0.000000 5.844778 5.112016 6.758522 2.558194 8.939059 8.046739 4.819757 6.262656 3.976346 6.643191 4.603409 8.005191 5.866537 2.168986 7.667815 6.324875 10.267452 1.098735 8.344155 11.147284 4.535487 6.999308 4.343944 6.844058 5.022850 4.151210 8.120425 8.392224 5.441467 6.809927 3.108539 2.552662 6.822492 5.644401 7.171650 10.307716 10.665156 1.776817 1.759739 0.000000 4.648744 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7.826738 3.390193 9.456384 8.869689 5.398754 6.876121 4.633161 7.364453 5.663793 8.891680 5.818466 2.174264 8.758808 5.669180 10.910686 1.105568 9.838262 11.523485 5.560875 7.200370 4.670891 7.151346 5.772992 5.598571 9.330431 9.273220 5.875208 6.850408 2.550035 2.535727 5.902078 4.776481 6.558730 11.413052 11.192179 0.000000 6.242689 4.421979 6.839989 2.670227 8.923630 8.123634 4.612323 6.163261 4.069834 6.749634 4.967774 8.223393 5.131999 2.175408 7.812583 5.298031 10.320878 1.103848 8.701457 11.050704 4.437471 6.684858 4.528276 6.808690 5.352790 4.639041 8.741198 8.405311 4.878143 6.180795 2.539475 3.105531 5.828353 4.462707 6.097485 10.873423 10.433197 1.792779 0.000000 6.071332 5.155008 7.419374 2.660362 9.011653 8.881879 5.103952 6.525417 4.037499 6.724114 4.625454 8.204547 6.213962 2.179422 8.552377 6.490645 10.436477 1.103961 9.533308 11.261424 5.145960 7.081902 4.297771 6.598283 4.637935 4.355267 8.509046 8.522837 6.136285 7.169062 3.110976 2.536554 6.808328 5.753420 7.426987 10.824673 10.660037 1.793872 1.788845 0.000000 4.846236 5.517689 2.423162 6.766981 4.619226 3.340387 4.686859 3.916825 5.911848 4.577747 5.828539 4.320039 5.134629 7.874148 2.172596 6.552259 4.887509 8.841000 1.099337 5.640328 4.197029 4.402311 6.609438 5.617080 6.826248 5.874897 5.246000 3.452512 4.747078 4.574826 7.598836 8.477231 7.094770 7.208382 6.669082 5.715854 4.106261 9.734321 8.475381 9.251952 0.000000 6.092767 5.522491 3.143393 7.399808 5.307909 2.787776 5.148717 4.485023 6.603019 5.540739 6.902692 5.426637 4.702586 8.258202 2.151278 5.878213 5.554688 9.238673 1.103833 5.854666 4.745670 4.612630 7.183843 6.431162 7.924969 7.038885 6.467605 4.780481 4.368110 3.973696 7.750266 8.904922 6.424725 6.666779 5.723390 6.556494 4.887364 10.000233 8.820864 9.832663 1.802849 0.000000 5.772227 6.144694 3.133728 7.891738 4.243217 2.801109 5.542029 4.433016 6.843502 5.084097 6.879425 4.499874 5.644110 8.859470 2.148093 6.916941 4.115795 9.989216 1.104295 4.472727 5.349961 4.508894 7.313926 5.965619 7.783570 7.158208 5.438886 3.800630 5.536733 4.787895 8.460989 9.341290 7.259962 7.769423 6.925423 5.065097 3.303287 10.799418 9.721802 10.478648 1.802005 1.776010 0.000000 6.280482 7.010310 5.444595 8.722637 2.675801 4.606944 6.652530 5.190475 7.275784 4.939353 7.323141 4.072105 7.274890 9.324146 5.089084 8.174338 2.175638 10.822686 5.919865 1.103637 7.346044 4.547718 6.947278 4.823073 7.586272 8.232216 4.362721 4.635713 7.949091 6.411110 9.019925 9.160676 7.758855 9.074507 8.590874 2.534779 3.107809 11.418132 11.115129 11.217656 6.516690 6.703304 5.448550 0.000000 6.138158 6.400524 4.467633 8.427582 2.648309 3.212826 6.089225 4.617830 7.047975 4.811271 7.220770 4.006809 6.341054 9.085995 3.744344 7.299669 2.171280 10.529317 4.408343 1.103665 6.599963 3.984617 6.926886 5.023323 7.732314 7.997705 4.670585 4.227325 6.893938 5.351725 8.661841 9.132692 7.047305 8.277326 7.545890 3.106397 2.539674 11.160611 10.651125 11.023527 5.159471 5.080701 3.872057 1.787891 0.000000 6.967915 7.992167 5.764042 9.727127 3.388223 4.893455 7.504351 5.961694 8.296767 5.770884 8.201981 4.603522 8.048791 10.485599 5.185504 9.064006 2.177958 11.934023 5.561800 1.105392 7.989807 5.483627 8.166909 5.955984 8.591038 8.973746 4.921811 4.774815 8.551753 7.090281 10.173896 10.456430 8.802283 10.016837 9.335983 2.549831 2.533621 12.612155 12.099890 12.324174 6.143677 6.330008 4.803409 1.792987 1.797588 0.000000 0.4710558 0.1972938 0.1610434 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= 244 245 245 245 245 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 14878 NPrTT= 74418 LenC2= 13089 LenP2D= 40560. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.29D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 244 245 245 245 245 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -998.692745435617 -998.836296673141 -0.143551237523 -998.972713478693 -0.136416805552 -998.011142246876 0.961571231817 -998.999177398741 -0.988035151865 -999.101291705694 -0.102114306953 -999.103414724393 -0.002123018699 -999.103934960781 -0.000520236388 -999.103969018398 -0.000034057617 -999.104102890169 -0.000133871772 -999.104102930362 -0.000000040192 -999.104103286511 -0.000000356149 -999.104103385955 -0.000000099445 -999.104103444151 -0.000000058195 -999.104103445156 -0.000000001005 -999.104103445217 -0.000000000062 -999.104103445243 -0.000000000026 -999.104103445 17 9.954763352354e+02 -5.872998641564e+03 2.110978948784e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428571. IVT= 212178 IEndB= 212178 NGot= 939524096 MDV= 431192538 LenX= 431192538 LenY= 431128593 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.35611085e-02 3.48105539e-01 3.61503886e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003974137 0.016464113 -0.001044746 0.008749427 -0.011113866 -0.001901170 0.000684125 0.013408894 -0.013307157 0.008704631 0.004960568 -0.004634276 -0.003491185 -0.009488879 -0.001846014 -0.012946628 -0.051527551 0.044084246 -0.006410519 -0.013257902 -0.009646611 -0.007907746 -0.000789910 -0.001178340 -0.002877780 0.012626618 -0.006530090 -0.001161333 0.004986381 -0.000122981 0.003107630 0.006831636 -0.009117952 -0.002642895 -0.011781467 0.002624349 -0.008523843 -0.009059548 0.000961324 0.004014520 0.004733239 0.003013870 0.007749532 0.042424401 -0.029972208 0.001068778 -0.003937670 0.007157615 0.002743210 -0.009818377 0.001802372 0.006937319 -0.000898336 0.000268717 -0.000444177 0.019726089 0.007807154 -0.007137169 -0.001919616 -0.000925284 -0.002482334 -0.000045171 -0.004682155 0.004758607 0.003804609 -0.004940803 -0.003406167 0.003014198 0.003625538 -0.002893184 0.003669800 0.004298257 0.003519927 -0.004439520 -0.003658693 0.002804237 -0.010727383 0.000764039 0.004434846 0.000837352 -0.000165403 0.002151253 0.004305259 0.001473486 0.003402916 0.004169627 0.004125330 0.004528964 0.000311999 0.004577763 0.003800874 -0.002732375 -0.001113284 0.002802251 -0.006435397 0.000152862 -0.003835979 -0.000168507 -0.000886842 0.005321391 0.000850478 -0.002006249 0.000735810 -0.000585532 0.006503865 -0.003549551 0.004475820 -0.003226386 -0.005375338 0.004634436 0.002219060 0.005498278 -0.004313747 0.002225750 -0.001867249 0.001965878 0.003981592 -0.000174026 -0.000659037 -0.004381719 -0.000232901 -0.004173049 -0.000413970 0.000278493 -0.001525555 0.002855346 -0.001918790 -0.001462440 0.002121881 0.001980988 0.000391154 -0.004002159 0.000567081 0.000508339 0.004282289 -0.007092158 0.001759947 -0.001222211 0.051527551 0.009086848 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -999.131314046456 -999.131320739115 -0.000006692660 -999.131320716238 0.000000022877 -999.131320765607 -0.000000049370 -999.131320767619 -0.000000002012 -999.131320767891 -0.000000000272 -999.131320767923 -0.000000000032 -999.131320767876 0.000000000048 -999.131320768 8 9.943999316789e+02 -5.870807062961e+03 2.110622240310e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428571. IVT= 212178 IEndB= 212178 NGot= 939524096 MDV= 431192538 LenX= 431192538 LenY= 431128593 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= 31878 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 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 -18.804358 -18.764397 -18.760845 -18.759993 -18.759377 -18.758063 -10.031167 -9.958800 -9.958249 -9.955021 -9.953404 -9.943261 -9.941452 -9.941164 -9.935299 -9.931930 -9.909735 -9.883074 -9.882270 -9.880554 -1.005029 -0.946582 -0.934062 -0.928549 -0.927715 -0.917504 -0.733776 -0.719141 -0.691574 -0.682124 -0.669459 -0.658007 -0.619766 -0.591940 -0.561030 -0.548690 -0.542348 -0.537707 -0.521595 -0.485334 -0.462889 -0.454022 -0.450024 -0.441319 -0.434180 -0.422292 -0.415715 -0.409806 -0.405759 -0.404986 -0.399872 -0.393568 -0.381509 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09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C14H26O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 264.14619999999985 0 1 AuxInfo=1/0/N:20,18,16,19,17,14,13,12,11,15,10,9,7,8,6,5,4,2,1,3/CRV:10.3,15.1/rA:46OOOOOO1CCCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s4s7;s1s8;s1s9;s5s10;s2;s4;s3s6;s13;s5;s14;s15;s17;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9753.inp" -scrdir="/scratch/" chk=000195312-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 000195312 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000239 0.000064 0.072991 0.025501 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.057278e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1766.6535552425 252 584 252 79 79 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 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.14619999999985 AuxInfo=1/0/N:20,18,16,19,17,14,13,12,11,15,10,9,7,8,6,5,4,2,1,3/CRV:10.3,15.1/rA:46OOOOOO1CCCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s4s7;s1s8;s1s9;s5s10;s2;s4;s3s6;s13;s5;s14;s15;s17;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.222819 0.000000 3.060127 3.406708 0.000000 3.672909 2.935622 4.792310 0.000000 3.663783 5.176348 3.162598 6.432805 0.000000 5.093884 3.938541 2.343476 6.335232 3.457468 0.000000 2.826330 1.465685 2.476184 2.498220 4.412501 3.844034 0.000000 2.477550 2.512981 1.496153 3.877160 2.889362 2.834624 1.561564 0.000000 2.539684 2.400272 3.712455 1.466236 4.986125 5.241955 1.546543 2.583405 0.000000 1.468679 3.723897 2.459947 4.166760 2.393086 3.996367 2.568963 1.544771 2.750046 0.000000 1.475952 3.802744 3.880171 2.379016 4.823638 5.820025 2.567402 3.007834 1.549532 2.440098 0.000000 2.395515 5.031930 2.820380 5.657427 1.463736 4.072674 3.926354 2.576657 4.268294 1.529725 3.733836 0.000000 5.217607 1.478833 3.488554 4.156362 5.656066 3.432370 2.476972 3.153974 3.754712 4.629862 5.022424 5.695307 0.000000 4.960875 3.111075 5.806727 1.480992 7.290796 6.952401 3.342586 4.756707 2.487098 5.196373 3.677103 6.725026 4.292309 0.000000 4.393145 4.010634 1.399945 5.958953 3.378732 1.252067 3.512832 2.491303 4.902051 3.555539 5.236878 3.572285 3.632721 6.805830 0.000000 6.569767 2.420971 4.987382 4.915222 6.872722 4.536891 3.769636 4.532190 4.764855 5.944003 6.196094 7.051235 1.528109 4.583958 4.983869 0.000000 4.836243 6.528329 4.113799 7.842924 1.469735 4.083163 5.770066 4.216145 6.410764 3.743445 6.128533 2.448610 6.835128 8.744589 4.003274 8.046634 0.000000 6.068991 4.391744 6.982038 2.415045 8.709739 8.233440 4.599313 6.093672 3.775450 6.525089 4.697695 8.037986 5.344752 1.527981 8.000849 5.480143 10.147435 0.000000 5.229690 5.297501 2.395273 6.996265 4.341306 2.462191 4.698934 3.802394 6.057810 4.657194 6.188004 4.392058 4.756076 7.959536 1.514817 6.080468 4.571818 9.023218 0.000000 6.061514 6.939797 4.901889 8.679235 2.414309 4.086288 6.475399 4.946268 7.245943 4.787358 7.225781 3.755563 7.073222 9.401437 4.424885 8.091404 1.528270 10.860392 5.050657 0.000000 3.057149 2.127018 2.419151 2.663163 4.990700 4.090745 1.111819 2.177120 2.168437 3.157956 2.844962 4.348886 2.656946 3.693065 3.495589 4.030596 6.229542 4.671011 4.388290 7.025149 0.000000 3.417289 2.538970 2.122274 4.517683 2.707840 2.344327 2.208877 1.105111 3.227694 2.184436 3.886895 2.958582 3.021216 5.123192 2.524122 4.205559 4.020290 6.548046 4.011805 4.423472 2.995463 0.000000 3.076987 2.548861 4.261158 2.116844 4.920243 5.426698 2.162652 2.885525 1.111443 2.922205 2.210101 4.419894 4.015423 2.547020 5.313650 4.812037 6.385249 4.004238 6.617879 7.083466 3.070865 3.194518 0.000000 2.131254 3.812633 3.392483 4.197177 2.643583 4.523791 2.934190 2.155100 2.754636 1.113507 2.637409 2.160781 4.907000 5.001209 4.346915 6.033987 4.054348 6.412372 5.586777 4.923430 3.776217 2.390251 2.494768 0.000000 2.121363 4.542274 4.840140 2.844955 5.229604 6.658487 3.476430 3.828602 2.189135 2.981208 1.108505 4.162823 5.878890 3.908570 6.163008 6.934897 6.519100 4.882693 7.164609 7.617632 3.898627 4.561609 2.398539 2.820400 0.000000 2.069607 4.280455 4.244913 2.391139 5.646348 6.365819 3.030529 3.682333 2.167086 3.294586 1.102581 4.451153 5.364503 3.834750 5.633832 6.553352 6.872123 4.541613 6.389084 8.037457 2.905914 4.669233 3.059696 3.683479 1.799700 0.000000 2.645257 5.869210 3.878924 6.104164 2.132592 5.158436 4.721790 3.524461 4.750210 2.169880 3.948982 1.109832 6.672547 7.188571 4.673515 7.996909 2.795166 8.469127 5.407289 4.178813 5.167393 3.910583 4.820241 2.471964 4.114059 4.671253 0.000000 2.617798 5.348860 2.512635 5.953305 2.133591 4.016325 4.149488 2.857283 4.676652 2.170089 4.056020 1.109329 5.822311 7.141226 3.232641 7.272253 2.687698 8.357018 3.703456 4.070221 4.294374 3.417001 5.053540 3.083048 4.656499 4.536942 1.807067 0.000000 5.282273 2.120620 3.472584 4.154508 6.126464 3.805612 2.668685 3.490939 3.966494 4.943981 5.081543 5.976565 1.112320 4.474310 3.693201 2.191689 7.248983 5.304153 4.531780 7.622811 2.364910 3.654047 4.493038 5.408816 6.043299 5.199051 6.963219 5.916353 0.000000 5.240451 2.127185 3.031615 4.923887 4.989359 2.398711 2.808558 2.894035 4.236733 4.419987 5.342549 5.242212 1.107998 5.193749 2.820371 2.183384 6.043794 6.350402 4.010023 6.154980 3.064975 2.525581 4.431372 4.752200 6.208047 5.785614 6.282077 5.343670 1.803959 0.000000 5.282944 2.425858 5.540933 2.122100 7.141429 6.364033 3.116077 4.530051 2.759822 5.260720 4.197019 6.762655 3.442705 1.105121 6.358779 3.530731 8.580245 2.196367 7.554335 9.088928 3.521529 4.723951 2.747159 5.092774 4.587507 4.449040 7.361536 7.167761 3.737572 4.395564 0.000000 5.096980 3.607359 6.262145 2.122774 7.268245 7.325359 3.824671 5.030399 2.728833 5.245639 3.801493 6.757655 4.926687 1.112524 7.268159 5.159995 8.736450 2.188770 8.519707 9.360481 4.399738 5.287933 2.361040 4.822905 3.740498 4.167790 7.100909 7.324522 5.290850 5.717913 1.800003 0.000000 6.769650 2.664501 5.340525 5.247071 6.724530 4.644226 4.087085 4.670165 4.945768 5.979419 6.411616 7.062527 2.174568 4.775328 5.293543 1.103842 7.904113 5.814111 6.533987 7.812947 4.602401 4.126682 4.743240 5.886946 7.028404 6.926310 7.960636 7.431426 3.106721 2.531762 3.716153 5.125556 0.000000 6.829341 2.684980 5.612708 4.573317 7.617822 5.499188 4.018212 5.079159 4.751462 6.398725 6.229465 7.640679 2.181118 4.024935 5.805697 1.104166 8.867155 4.691407 6.863220 9.016526 4.192632 4.911524 4.836074 6.453129 6.919257 6.478591 8.528503 7.868287 2.533331 3.104189 2.952733 4.687119 1.790995 0.000000 7.388111 3.393391 5.446261 5.896364 7.444142 4.690318 4.622531 5.242811 5.752516 6.729430 7.123689 7.709689 2.173667 5.613790 5.197970 1.105359 8.496885 6.398374 6.115325 8.434076 4.734427 4.880528 5.864969 6.908768 7.923286 7.426715 8.713113 7.832670 2.547603 2.520635 4.564333 6.240110 1.790675 1.793847 0.000000 5.073729 7.290401 4.946835 8.303797 2.122327 5.163514 6.439715 4.932312 6.866311 4.141535 6.389713 2.737350 7.743298 9.241266 5.016484 8.963473 1.112895 10.633233 5.533109 2.194465 6.922735 4.827853 6.795609 4.333810 6.624292 7.143296 2.621805 3.065313 8.156996 7.018771 9.185126 9.144090 8.790376 9.733750 9.479477 0.000000 4.929891 6.738971 3.870729 8.029206 2.119511 3.986224 5.889587 4.358935 6.660929 4.023901 6.307486 2.672360 6.901135 9.037761 3.661443 8.201215 1.113856 10.370801 3.876918 2.191441 6.155813 4.333950 6.812591 4.592911 6.827232 6.904863 3.136473 2.429002 7.158504 6.091299 8.869525 9.154142 8.197559 9.024595 8.567780 1.799502 0.000000 7.028871 4.944525 7.826738 3.390192 9.456385 8.869688 5.398754 6.876122 4.633161 7.364452 5.663793 8.891679 5.818466 2.174263 8.758808 5.669180 10.910686 1.105568 9.838261 11.523486 5.560875 7.200370 4.670891 7.151345 5.772992 5.598571 9.330431 9.273221 5.875208 6.850407 2.550035 2.535727 5.902078 4.776481 6.558730 11.413052 11.192178 0.000000 6.242690 4.421980 6.839989 2.670228 8.923631 8.123634 4.612324 6.163262 4.069834 6.749634 4.967775 8.223393 5.131999 2.175409 7.812584 5.298031 10.320879 1.103848 8.701457 11.050705 4.437472 6.684858 4.528276 6.808690 5.352790 4.639041 8.741198 8.405311 4.878143 6.180795 2.539476 3.105532 5.828353 4.462707 6.097485 10.873424 10.433197 1.792779 0.000000 6.071332 5.155007 7.419373 2.660361 9.011653 8.881879 5.103952 6.525416 4.037498 6.724114 4.625454 8.204546 6.213961 2.179421 8.552377 6.490645 10.436477 1.103961 9.533307 11.261424 5.145960 7.081902 4.297771 6.598282 4.637935 4.355266 8.509046 8.522836 6.136284 7.169062 3.110976 2.536554 6.808327 5.753419 7.426987 10.824672 10.660036 1.793873 1.788845 0.000000 4.846235 5.517689 2.423162 6.766981 4.619225 3.340387 4.686858 3.916824 5.911848 4.577746 5.828538 4.320038 5.134629 7.874148 2.172595 6.552258 4.887509 8.841000 1.099337 5.640327 4.197029 4.402311 6.609437 5.617080 6.826247 5.874896 5.246000 3.452511 4.747078 4.574826 7.598836 8.477230 7.094770 7.208381 6.669082 5.715854 4.106261 9.734321 8.475381 9.251951 0.000000 6.092767 5.522491 3.143393 7.399808 5.307908 2.787776 5.148717 4.485022 6.603019 5.540739 6.902691 5.426637 4.702586 8.258202 2.151277 5.878212 5.554688 9.238673 1.103833 5.854666 4.745670 4.612630 7.183843 6.431162 7.924968 7.038885 6.467605 4.780481 4.368110 3.973695 7.750266 8.904921 6.424724 6.666779 5.723390 6.556493 4.887364 10.000233 8.820864 9.832662 1.802849 0.000000 5.772228 6.144694 3.133728 7.891738 4.243218 2.801110 5.542029 4.433016 6.843503 5.084097 6.879424 4.499874 5.644110 8.859470 2.148093 6.916941 4.115796 9.989216 1.104295 4.472728 5.349961 4.508894 7.313927 5.965620 7.783570 7.158208 5.438886 3.800630 5.536734 4.787896 8.460989 9.341290 7.259962 7.769423 6.925423 5.065097 3.303287 10.799418 9.721802 10.478648 1.802004 1.776009 0.000000 6.280483 7.010311 5.444596 8.722638 2.675802 4.606945 6.652530 5.190476 7.275785 4.939353 7.323141 4.072106 7.274890 9.324147 5.089084 8.174338 2.175638 10.822686 5.919866 1.103637 7.346045 4.547718 6.947279 4.823074 7.586272 8.232217 4.362721 4.635714 7.949092 6.411111 9.019925 9.160676 7.758855 9.074507 8.590874 2.534779 3.107809 11.418132 11.115130 11.217656 6.516691 6.703304 5.448551 0.000000 6.138158 6.400525 4.467634 8.427582 2.648309 3.212827 6.089225 4.617830 7.047976 4.811271 7.220769 4.006809 6.341054 9.085995 3.744344 7.299669 2.171280 10.529317 4.408344 1.103665 6.599964 3.984617 6.926886 5.023324 7.732314 7.997706 4.670585 4.227326 6.893939 5.351725 8.661840 9.132692 7.047305 8.277326 7.545890 3.106397 2.539675 11.160610 10.651125 11.023527 5.159472 5.080701 3.872058 1.787891 0.000000 6.967916 7.992168 5.764043 9.727127 3.388223 4.893455 7.504352 5.961694 8.296768 5.770885 8.201981 4.603522 8.048792 10.485600 5.185504 9.064006 2.177959 11.934024 5.561801 1.105392 7.989808 5.483627 8.166909 5.955985 8.591037 8.973746 4.921811 4.774816 8.551753 7.090282 10.173896 10.456430 8.802283 10.016838 9.335983 2.549831 2.533621 12.612155 12.099891 12.324174 6.143677 6.330007 4.803410 1.792987 1.797588 0.000000 C14H26O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.14619999999985 AuxInfo=1/0/N:20,18,16,19,17,14,13,12,11,15,10,9,7,8,6,5,4,2,1,3/CRV:10.3,15.1/rA:46OOOOOO1CCCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s4s7;s1s8;s1s9;s5s10;s2;s4;s3s6;s13;s5;s14;s15;s17;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4710559 0.1972938 0.1610434 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= 14878 NPrTT= 74418 LenC2= 13089 LenP2D= 40560. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.29D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 244 244 244 245 245 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -998.732379349821 -998.863360812670 -0.130981462849 -998.935041070692 -0.071680258022 -998.294784670460 0.640256400232 -999.073566070204 -0.778781399744 -999.126973955214 -0.053407885011 -999.131204880884 -0.004230925670 -999.131355514364 -0.000150633481 -999.131378258265 -0.000022743900 -999.131365568062 0.000012690203 -999.131365571484 -0.000000003422 -999.131365929196 -0.000000357712 -999.131366067333 -0.000000138137 -999.131366116713 -0.000000049381 -999.131366117128 -0.000000000415 -999.131366117191 -0.000000000063 -999.131366117172 0.000000000019 -999.131366117 17 9.943997288772e+02 -5.870806513536e+03 2.110621863299e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428995. IVT= 212602 IEndB= 212602 NGot= 939524096 MDV= 431192114 LenX= 431192114 LenY= 431128169 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= 31878 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523380 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516229781. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 1.62D+02 2.85D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 3.49D+01 1.13D+00. 138 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 1.01D-01 2.47D-02. 138 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 2.83D-05 3.47D-04. 68 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 2.42D-09 3.27D-06. 3 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 2.36D-13 3.38D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 623 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.883 7.922 171.639 3.949 -3.392 142.781 275.391 18.569 266.133 1.999 -19.667 257.382 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4347.400S Wed Nov 1 21:19:02 2017 -18.80435 -18.76438 -18.76086 -18.76000 -18.75939 -18.75808 -10.03118 -9.95880 -9.95824 -9.95502 -9.95341 -9.94326 -9.94146 -9.94116 -9.93530 -9.93193 -9.90974 -9.88308 -9.88227 -9.88055 -1.00503 -0.94658 -0.93407 -0.92855 -0.92772 -0.91751 -0.73378 -0.71914 -0.69158 -0.68213 -0.66946 -0.65801 -0.61977 -0.59194 -0.56103 -0.54869 -0.54235 -0.53771 -0.52160 -0.48533 -0.46289 -0.45402 -0.45003 -0.44132 -0.43418 -0.42229 -0.41572 -0.40981 -0.40576 -0.40499 -0.39987 -0.39357 -0.38151 -0.37077 -0.36392 -0.36081 -0.35334 -0.34466 -0.33729 -0.33461 -0.33316 -0.33033 -0.32793 -0.32267 -0.31458 -0.30715 -0.30509 -0.30207 -0.29905 -0.27584 -0.27088 -0.26584 -0.25683 -0.25338 -0.22859 -0.21463 -0.20498 -0.20124 -0.19540 -0.04620 0.02252 0.03716 0.05791 0.06183 0.07884 0.08459 0.09446 0.09916 0.10158 0.10503 0.10888 0.11807 0.11824 0.12033 0.12271 0.12985 0.13644 0.14317 0.14527 0.15079 0.15279 0.15725 0.16241 0.16643 0.17002 0.17194 0.17275 0.17761 0.18184 0.18308 0.18439 0.18823 0.18948 0.19172 0.19467 0.20005 0.20262 0.20471 0.20520 0.21354 0.22001 0.22205 0.24213 0.24798 0.25511 0.25652 0.26722 0.27166 0.27322 0.28222 0.28512 0.28543 0.28880 0.29448 0.29686 0.30694 0.31197 0.31568 0.32638 0.33497 0.34024 0.34669 0.35403 0.36015 0.36606 0.37573 0.38236 0.39077 0.40100 0.41069 0.41481 0.42902 0.43972 0.44383 0.45490 0.46325 0.47254 0.48564 0.48935 0.50305 0.51380 0.52407 0.55101 0.55869 0.56704 0.58568 0.60426 0.61232 0.63643 0.67886 0.73391 0.75908 0.78652 0.79524 0.81413 0.82955 0.83580 0.84414 0.86604 0.87068 0.88105 0.88269 0.89850 0.90790 0.91053 0.91936 0.93092 0.94507 0.95989 0.96758 0.97284 0.97622 0.99437 1.01397 1.01889 1.03745 1.04775 1.05646 1.05968 1.07438 1.07581 1.08084 1.08961 1.09097 1.09752 1.10304 1.10774 1.10979 1.11826 1.14354 1.15361 1.16793 1.17944 1.19233 1.20516 1.23746 1.24211 1.25947 1.27999 1.29291 1.31376 1.32450 1.33361 1.36893 1.38738 1.55209 1.68849 1.72997 1.74687 1.80426 1.83186 1.86622 22.37264 22.43417 22.50699 22.52694 22.53001 22.56318 22.58524 22.60654 22.60824 22.61339 22.63580 22.64109 22.64390 22.69787 41.51631 41.53761 41.54515 41.55134 41.56261 41.59837 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.259776 -0.292214 -0.289476 -0.284648 -0.284335 -0.257408 -0.028143 -0.053581 -0.093643 -0.079713 -0.361985 -0.347731 -0.216482 -0.233240 0.324690 -0.692002 -0.187076 -0.682625 -0.770608 -0.684804 0.227950 0.291654 0.213381 0.217460 0.206194 0.244083 0.214240 0.216127 0.184391 0.243284 0.236240 0.180761 0.229342 0.217853 0.208004 0.192319 0.178986 0.203211 0.227017 0.223931 0.255073 0.246348 0.244254 0.226740 0.246435 0.199525 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 O O O O O O C C C C C C C C C C C C C C -0.259776 -0.292214 -0.289476 -0.284648 -0.284335 -0.257408 0.199807 0.238073 0.119738 0.137747 0.088292 0.082635 0.211193 0.183761 0.324690 -0.036804 0.184230 -0.028466 -0.024934 -0.012104 0.00000 3.41449943e-01 4.86558215e-02 1.84578579e-01 2.08882947e+02 7.92193587e+00 1.71638992e+02 3.94939197e+00 -3.39204269e+00 1.42781288e+02 -44.1204 -6.6464 -0.0006 -0.0004 0.0006 5.2502 6.4117 14.3301 25.5768 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -44.0745 14.2231 25.5533 35.7184 46.1092 50.6479 68.7090 70.1186 78.2900 84.1109 92.2622 105.7891 120.2660 128.8165 162.3460 180.7735 187.7906 208.1668 229.1845 234.7208 238.9332 245.1427 249.2894 265.5445 293.1189 306.6339 358.1224 385.4851 417.5996 462.2159 470.3890 488.6080 505.7910 537.9335 572.4235 609.7680 633.6944 657.3348 811.0638 812.5148 816.1084 819.6635 825.0594 840.0317 845.7432 861.0912 894.8093 922.8787 959.6448 996.2967 999.3811 1003.6502 1008.1139 1034.0136 1043.7808 1049.2321 1054.8290 1058.2510 1066.0836 1080.1498 1085.8999 1104.9984 1110.2232 1124.9364 1130.6784 1136.5492 1136.9806 1142.5819 1160.0998 1189.8607 1193.5144 1207.9634 1243.6527 1249.3033 1249.8595 1256.2070 1264.1006 1290.7291 1298.1840 1307.1106 1321.3731 1330.6256 1336.9161 1351.3341 1354.0532 1380.5926 1382.0734 1385.6333 1389.5438 1396.5149 1398.4172 1403.2077 1454.8440 1457.9400 1458.1073 1458.5272 1460.8203 1469.2264 1474.5360 1480.5572 1482.5959 1483.8969 1495.3761 1498.4071 1498.6138 1640.1663 2916.0004 2938.9083 2939.5789 2940.8695 2956.3157 2958.6871 2963.8809 2973.1352 2982.4923 2990.9269 2991.8561 2993.4543 3005.8806 3014.2515 3018.2022 3039.2283 3053.6856 3082.3196 3089.2409 3089.5187 3091.6907 3093.2590 3096.9617 3098.9051 3101.2653 3137.5293 1.0661 4.2158 3.5591 3.7349 2.5482 2.6152 2.1124 2.3542 2.9262 2.6158 3.3433 2.7274 4.3858 3.4465 3.9319 3.6152 3.6118 4.8037 1.6229 1.1711 2.9823 1.4327 2.2546 3.4198 4.2603 4.1661 3.6607 4.0522 3.4750 3.9010 3.9394 3.9180 3.8125 3.7095 3.5877 3.9340 3.9238 4.0462 2.3037 1.6133 1.1595 1.7124 1.1707 3.0935 3.2173 3.1548 2.0211 5.3708 3.6548 2.1818 2.3586 3.2415 3.2429 2.9438 1.8265 3.3117 4.3265 2.8887 4.4271 5.2483 2.8813 2.4159 2.1362 2.5274 2.0306 1.4328 1.4450 1.4897 1.8290 1.7483 2.1344 1.3662 1.1661 1.2777 1.1529 1.2004 1.1374 1.2443 1.1964 1.2143 1.3284 1.2598 1.2786 1.4196 1.3286 1.2655 1.2281 1.2515 1.2831 1.3202 1.3505 1.4642 1.0654 1.0411 1.0466 1.0404 1.0413 1.0828 1.0769 1.0456 1.0450 1.0529 1.0777 1.0829 1.0834 10.4404 1.0554 1.0796 1.0624 1.0673 1.0814 1.0564 1.1050 1.0817 1.0698 1.0357 1.0359 1.0358 1.0366 1.1012 1.1066 1.0969 1.0846 1.0987 1.0989 1.0988 1.0991 1.0971 1.1011 1.1011 1.1012 1.1012 0.0012 0.0005 0.0014 0.0028 0.0032 0.0040 0.0059 0.0068 0.0106 0.0109 0.0168 0.0180 0.0374 0.0337 0.0611 0.0696 0.0750 0.1226 0.0502 0.0380 0.1003 0.0507 0.0826 0.1421 0.2157 0.2308 0.2766 0.3548 0.3570 0.4910 0.5136 0.5511 0.5746 0.6324 0.6926 0.8618 0.9284 1.0301 0.8929 0.6275 0.4550 0.6779 0.4695 1.2862 1.3559 1.3782 0.9534 2.6951 1.9831 1.2760 1.3879 1.9238 1.9418 1.8544 1.1724 2.1480 2.8363 1.9060 2.9645 3.6078 2.0018 1.7380 1.5514 1.8844 1.5295 1.0905 1.1006 1.1458 1.4503 1.4583 1.7914 1.1745 1.0626 1.1749 1.0611 1.1161 1.0709 1.2214 1.1880 1.2223 1.3665 1.3142 1.3465 1.5274 1.4352 1.4211 1.3821 1.4157 1.4597 1.5170 1.5561 1.6986 1.3287 1.3038 1.3110 1.3040 1.3092 1.3772 1.3795 1.3504 1.3534 1.3660 1.4198 1.4325 1.4336 16.5480 5.2872 5.4939 5.4089 5.4385 5.5687 5.4483 5.7191 5.6337 5.6068 5.4590 5.4631 5.4688 5.5182 5.8951 5.9392 5.9693 5.9591 6.1504 6.1791 6.1796 6.1899 6.1847 6.2222 6.2300 6.2399 6.3870 1.4625 0.1715 1.0148 0.4923 0.0153 2.8560 1.8815 0.8281 0.6447 4.3445 6.2083 4.9768 3.0894 1.6787 16.6644 0.1937 1.4666 1.6055 1.1263 1.1501 1.7608 0.4220 0.9089 5.9561 3.5679 4.9051 8.6966 1.3265 10.0192 7.3157 1.8500 1.2699 11.4646 8.5995 8.1159 2.0179 10.1543 13.6387 8.0752 8.2055 3.4478 3.7273 3.8327 4.0478 15.8307 9.8471 6.0960 63.9246 33.4825 59.1147 16.4835 29.7240 6.1751 37.5874 7.2050 26.7363 94.2796 63.0078 165.3084 99.2847 49.1711 38.8711 6.3966 6.4098 3.1044 2.5041 11.0800 3.8913 3.5061 106.3060 224.0015 28.1230 2.5053 4.8542 0.4409 4.1142 3.7117 14.5015 19.1973 1.6999 4.2376 2.2237 20.3394 11.4697 7.7371 2.5719 56.5298 19.7171 12.4013 19.1500 14.9787 17.3748 12.0157 11.0855 13.9275 12.0889 11.6553 5.1028 11.0294 7.4870 6.4754 0.5467 8.2894 3.4286 3.6843 170.2375 67.9582 15.9712 64.3996 34.0036 19.0090 51.7567 78.0056 44.4437 80.3556 23.1927 33.5050 21.2851 4.2171 12.6731 49.9094 14.7349 8.1818 17.1802 27.9914 43.2112 34.6590 7.9399 34.5329 42.0681 31.9459 7.7923 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.03 0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.34 -0.28 -0.12 -0.54 -0.14 0.29 -0.03 0.62 -0.09 0.00 -0.02 -0.01 -0.01 -0.01 -0.02 -0.01 0.00 -0.01 -0.03 0.02 0.02 -0.03 0.02 0.09 0.01 0.06 -0.06 -0.01 -0.03 -0.06 0.03 -0.04 0.05 0.02 -0.03 -0.18 -0.01 -0.02 0.01 -0.01 0.00 -0.02 0.00 -0.01 -0.04 0.01 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