Gaussian 09 GINC-KIMIK2067 CBGUSER 000262087 EM64L-G09RevD.01 7-Mar-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 332.22169999999977 0 1 AuxInfo=1/0/N:13,26,25,8,16,17,14,20,21,19,9,15,24,23,12,10,22,18,7,6,11,5,4,3,2,1/E:(5,6)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.1,23.1/rA:46OOOO1O1CC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s7;s9;s1s10;s7;s8;s10;s11;s12;s12;s2s15;s14s18;s16;s17;s3s20s21;s2s4;s3s5;s23;s24;s6;s8;s8;s9;s13;s13;s13;s14;s15;s16;s17;s19;s20;s21;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16154.inp" -scrdir="/scratch/" chk=000262087.chk nprocshared=4 mem=3GB #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 000262087 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 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 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 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 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 R47 R48 1 1 2 2 3 3 4 5 6 6 6 7 7 8 8 8 9 9 10 10 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 23 24 25 25 25 26 26 26 6 11 18 23 22 24 23 24 7 8 27 9 12 13 28 29 10 30 11 14 15 16 17 31 32 33 19 34 18 35 20 36 21 37 19 38 22 39 22 40 25 26 41 42 43 44 45 46 1.4734 1.3653 1.3946 1.3975 1.3987 1.394 1.2002 1.2014 1.5094 1.5356 1.1151 1.3455 1.4745 1.5237 1.1092 1.1091 1.4559 1.0902 1.4191 1.4015 1.4008 1.403 1.4076 1.0994 1.0956 1.0958 1.3956 1.0915 1.3996 1.0863 1.3976 1.0907 1.3919 1.0904 1.4001 1.0917 1.3957 1.0932 1.4059 1.088 1.4876 1.4879 1.1037 1.1023 1.1023 1.1031 1.1023 1.1024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 18 22 1 1 1 7 7 8 6 6 9 6 6 6 13 13 28 7 7 10 9 9 11 1 1 10 7 7 16 8 8 8 31 31 32 10 10 19 11 11 18 12 12 20 12 12 21 2 2 15 14 14 18 16 16 22 17 17 22 3 3 20 2 2 4 3 3 5 23 23 23 41 41 42 24 24 24 44 44 45 1 2 3 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 25 25 25 25 25 25 26 26 26 26 26 26 11 23 24 7 8 27 8 27 27 9 12 12 13 28 29 28 29 29 10 30 30 11 14 14 10 15 15 16 17 17 31 32 33 32 33 33 19 34 34 18 35 35 20 36 36 21 37 37 15 19 19 18 38 38 22 39 39 22 40 40 20 21 21 4 25 25 5 26 26 41 42 43 42 43 43 44 45 46 45 46 46 118.7474 124.9886 124.4488 113.2826 107.1894 99.6535 111.2845 112.3909 112.4468 121.3314 115.8427 122.8132 111.7238 109.2699 109.3593 110.0083 110.3609 105.9475 120.2353 122.1652 117.5736 117.9978 123.5233 118.4355 122.3909 115.5504 122.0061 120.0848 120.0116 119.9035 110.8786 111.9849 111.2561 107.4613 107.5036 107.5449 121.0985 119.5702 119.331 116.9225 121.3493 121.7282 120.7005 119.8235 119.4759 120.364 119.835 119.7985 111.8868 125.0585 123.0545 118.4705 120.521 121.0079 118.1219 120.5765 121.3016 118.387 121.6883 119.9245 125.503 111.9736 122.5227 123.5194 106.4564 130.0242 123.4476 106.7122 129.8401 112.6538 110.7004 110.7175 107.6137 107.6448 107.2897 112.7067 110.6935 110.6809 107.6788 107.6434 107.2129 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 6 6 23 23 18 18 24 24 22 22 1 1 8 8 27 27 1 1 1 7 7 7 27 27 27 6 6 12 12 6 6 9 9 6 6 6 28 28 28 29 29 29 7 7 30 30 9 9 14 14 9 9 11 11 1 1 10 10 7 7 17 17 7 7 16 16 10 10 34 34 11 11 35 35 12 12 36 36 12 12 37 37 2 2 15 15 16 16 39 39 17 17 40 40 2 2 2 4 4 4 3 3 3 5 5 5 1 1 1 1 1 2 2 2 2 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 23 23 24 24 24 24 24 24 6 6 6 11 11 18 18 23 23 22 22 24 24 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 22 22 22 22 25 25 25 25 25 25 26 26 26 26 26 26 7 8 27 10 15 15 19 4 25 20 21 5 26 9 12 9 12 9 12 13 28 29 13 28 29 13 28 29 10 30 10 30 16 17 16 17 31 32 33 31 32 33 31 32 33 11 14 11 14 1 15 1 15 19 34 19 34 18 35 18 35 20 36 20 36 21 37 21 37 18 38 18 38 2 19 2 19 22 39 22 39 22 40 22 40 14 38 14 38 3 21 3 21 3 20 3 20 41 42 43 41 42 43 44 45 46 44 45 46 -28.7319 94.4139 -148.3255 18.8091 -163.7793 178.9316 -0.9342 -0.2598 179.7811 2.0152 -178.2801 0.1655 -179.8755 21.4315 -159.8293 -99.427 79.3123 133.4386 -47.8221 65.0912 -56.8783 -172.4312 -170.5378 67.4926 -48.0602 -43.4339 -165.4034 79.0437 -3.3329 178.5645 178.0172 -0.0854 -111.8449 68.2782 66.8737 -113.0032 -54.3138 65.7077 -173.9031 67.23 -172.7485 -52.3593 -176.2166 -56.1951 64.194 -8.6452 173.7917 169.5429 -8.0202 0.7555 -176.4905 178.4452 1.1992 177.0197 -2.798 -0.5333 179.649 -178.2572 1.7555 -0.8347 179.1781 179.8894 -0.042 -0.2335 179.8351 -179.9618 0.6026 0.1611 -179.2745 -0.4383 179.824 179.3799 -0.3578 179.9354 -0.1957 -0.0775 179.7915 0.1315 -179.8405 -179.9368 0.0912 0.0085 -179.8287 179.4443 -0.3928 -179.3221 0.4143 0.8265 -179.4371 179.718 0.0427 -0.3103 -179.9855 -179.8273 -0.1124 0.0128 179.7277 0.1557 -120.3907 120.754 -179.7998 59.6538 -59.2014 -0.0695 -120.7308 120.5373 179.8859 59.2247 -59.5072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 248 276 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= 19306 NPrTT= 99396 LenC2= 14678 LenP2D= 45363. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 4.17D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00299 0.00425 0.00436 0.00669 0.00930 0.00995 0.01147 0.01451 0.01718 0.01742 0.01759 0.01763 0.01791 0.01840 0.01953 0.02008 0.02020 0.02023 0.02035 0.02073 0.02085 0.02087 0.02098 0.02102 0.02104 0.02109 0.02116 0.02122 0.02137 0.02148 0.02229 0.03505 0.04127 0.04275 0.04796 0.05119 0.05579 0.05597 0.05993 0.07366 0.07376 0.07627 0.07721 0.07909 0.08436 0.12256 0.14527 0.15810 0.15836 0.15985 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16014 0.16015 0.16048 0.16088 0.16457 0.16478 0.16569 0.18473 0.20733 0.21728 0.22027 0.22227 0.22940 0.23238 0.23751 0.23902 0.24289 0.24647 0.24938 0.24948 0.24997 0.25000 0.25026 0.25623 0.26102 0.29088 0.30161 0.30385 0.32070 0.32686 0.32704 0.32821 0.33294 0.33350 0.33408 0.33425 0.33444 0.33448 0.33682 0.33751 0.33956 0.34161 0.34165 0.34332 0.34446 0.34637 0.34748 0.34770 0.34810 0.35033 0.35210 0.36833 0.36865 0.37385 0.38523 0.40968 0.41359 0.41611 0.42043 0.42916 0.44373 0.45096 0.45104 0.45530 0.45641 0.46010 0.46268 0.46533 0.48397 0.49137 0.55344 0.61266 0.65182 0.90201 1.04393 RFO step: Lambda=-4.29530550D-07. 1 2 0.00098151 0.00000078 0.00000057 0.00000030 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 R47 R48 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 2.83101 2.64653 2.70244 2.66900 2.70026 2.67100 2.35879 2.35873 2.89097 2.92802 2.08450 2.59734 2.80087 2.91307 2.09285 2.09332 2.75771 2.07187 2.70084 2.67809 2.65308 2.69262 2.69520 2.08578 2.09106 2.08764 2.66548 2.07193 2.67006 2.06455 2.66214 2.06989 2.65715 2.06856 2.67929 2.05813 2.67667 2.05981 2.66888 2.06742 2.86011 2.85902 2.07617 2.08631 2.08621 2.07612 2.08616 2.08632 2.02647 2.18577 2.18360 1.95869 1.91689 1.77982 1.94387 1.95236 1.90534 2.05367 2.07557 2.15116 1.97327 1.89313 1.87803 1.93041 1.92515 1.85953 2.12178 2.10517 2.05451 2.06485 2.15923 2.05651 2.10392 2.05876 2.11795 2.11094 2.12682 2.04542 1.93368 1.94073 1.93506 1.88164 1.88933 1.88128 2.13336 2.07409 2.07572 2.07554 2.10623 2.10141 2.13789 2.08180 2.06309 2.11656 2.10138 2.06472 1.96382 2.19481 2.12456 2.05820 2.11677 2.10819 2.06853 2.10931 2.10526 2.09290 2.11490 2.07536 2.20154 1.97670 2.10493 2.17848 1.91045 2.19425 2.17527 1.91181 2.19610 1.94711 1.90565 1.90583 1.91577 1.91672 1.87114 1.94727 1.90619 1.90561 1.91662 1.91571 1.87080 -0.74968 1.42262 -2.84162 0.47717 -2.74009 3.11990 -0.02253 -0.00070 3.13874 -0.01275 3.13488 0.00733 -3.13500 0.56522 -2.65377 -1.59207 1.47213 2.55350 -0.66548 1.04468 -1.10301 -3.10826 -3.05764 1.07785 -0.92739 -0.89318 -3.04088 1.23707 -0.10163 3.10441 3.12098 0.04383 -2.57798 0.56598 0.48164 -2.65759 -0.99318 1.09909 -3.09137 1.13371 -3.05721 -0.96447 -3.09680 -1.00454 1.08820 -0.21010 3.01075 2.86884 -0.19349 0.01441 -3.04892 3.08146 0.01813 3.06304 -0.07296 0.00036 -3.13565 -3.08701 0.05414 -0.02172 3.11943 -3.12183 0.05082 0.01751 -3.09302 3.12242 0.01648 -0.01689 -3.12283 -0.01436 3.13531 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0.00005 -0.00013 0.00022 -0.00009 0.00000 -0.00002 0.00003 0.00000 0.00001 -0.00003 0.00008 -0.00007 -0.00001 0.00000 0.00001 -0.00001 0.00009 0.00006 -0.00014 0.00001 0.00007 -0.00007 -0.00022 0.00026 -0.00004 -0.00002 -0.00007 0.00009 -0.00006 0.00008 -0.00002 -0.00003 0.00007 -0.00003 -0.00008 0.00000 0.00008 0.00013 -0.00007 -0.00006 -0.00013 0.00003 0.00011 0.00002 0.00000 0.00007 -0.00002 -0.00003 -0.00003 0.00003 0.00002 0.00007 -0.00001 -0.00006 -0.00005 0.00021 0.00003 -0.00004 -0.00010 0.00001 -0.00025 -0.00028 -0.00060 0.00117 -0.00139 -0.00120 -0.00028 0.00059 -0.00037 -0.00028 -0.00027 -0.00018 -0.00018 -0.00008 0.00006 -0.00006 -0.00009 0.00000 -0.00012 -0.00015 0.00005 -0.00007 -0.00010 0.00038 0.00022 0.00027 0.00011 0.00034 0.00009 0.00045 0.00019 -0.00010 -0.00011 -0.00014 0.00005 0.00004 0.00001 -0.00007 -0.00008 -0.00011 -0.00025 -0.00038 -0.00009 -0.00022 0.00010 -0.00001 0.00023 0.00011 0.00000 0.00006 -0.00013 -0.00007 -0.00018 -0.00013 -0.00006 -0.00001 -0.00008 -0.00016 0.00017 0.00008 0.00024 0.00004 0.00000 -0.00020 0.00010 0.00007 0.00004 0.00001 0.00001 0.00003 -0.00005 -0.00002 -0.00012 -0.00047 -0.00003 -0.00038 -0.00019 -0.00020 0.00000 -0.00001 -0.00002 0.00001 -0.00005 -0.00002 0.00012 -0.00008 0.00047 0.00027 0.00006 0.00024 0.00007 0.00025 -0.00079 -0.00078 -0.00077 0.00100 0.00102 0.00102 -0.00094 -0.00096 -0.00095 -0.00006 -0.00008 -0.00007 2.83105 2.64658 2.70259 2.66885 2.70032 2.67081 2.35872 2.35865 2.89090 2.92817 2.08446 2.59743 2.80105 2.91318 2.09282 2.09330 2.75766 2.07181 2.70072 2.67809 2.65311 2.69266 2.69528 2.08574 2.09104 2.08761 2.66544 2.07195 2.67008 2.06453 2.66209 2.06990 2.65712 2.06850 2.67930 2.05810 2.67654 2.05983 2.66890 2.06740 2.86006 2.85901 2.07618 2.08631 2.08622 2.07611 2.08615 2.08635 2.02653 2.18605 2.18332 1.95874 1.91688 1.77986 1.94370 1.95253 1.90526 2.05368 2.07567 2.15107 1.97328 1.89322 1.87810 1.93045 1.92499 1.85948 2.12180 2.10522 2.05445 2.06487 2.15928 2.05644 2.10389 2.05874 2.11801 2.11081 2.12704 2.04533 1.93368 1.94071 1.93509 1.88164 1.88934 1.88126 2.13343 2.07403 2.07571 2.07554 2.10624 2.10140 2.13798 2.08186 2.06295 2.11656 2.10145 2.06464 1.96360 2.19507 2.12452 2.05819 2.11669 2.10827 2.06847 2.10940 2.10524 2.09287 2.11497 2.07532 2.20146 1.97669 2.10501 2.17861 1.91038 2.19419 2.17514 1.91184 2.19621 1.94713 1.90565 1.90590 1.91576 1.91668 1.87110 1.94730 1.90621 1.90568 1.91661 1.91565 1.87075 -0.74947 1.42265 -2.84167 0.47706 -2.74008 3.11965 -0.02280 -0.00130 3.13992 -0.01414 3.13368 0.00705 -3.13441 0.56485 -2.65404 -1.59234 1.47195 2.55333 -0.66556 1.04474 -1.10307 -3.10835 -3.05764 1.07773 -0.92754 -0.89313 -3.04094 1.23697 -0.10125 3.10463 3.12125 0.04394 -2.57764 0.56606 0.48208 -2.65740 -0.99328 1.09898 -3.09150 1.13377 -3.05717 -0.96446 -3.09687 -1.00462 1.08809 -0.21036 3.01037 2.86875 -0.19371 0.01452 -3.04893 3.08169 0.01825 3.06304 -0.07290 0.00022 -3.13572 -3.08719 0.05401 -0.02179 3.11941 -3.12190 0.05066 0.01768 -3.09295 3.12266 0.01652 -0.01690 -3.12304 -0.01426 3.13538 3.12168 -0.01187 -3.13542 0.00699 0.00656 -3.13421 -0.00715 -3.13558 3.10379 -0.02463 0.00590 -3.12742 3.11276 -0.02056 -3.12999 0.00360 0.01067 -3.13893 -3.13966 -0.00472 -0.01120 3.12374 3.14106 0.00532 -0.00862 3.13882 0.00286 -2.11770 2.12476 -3.13912 1.02351 -1.01722 -0.00803 -2.13015 2.11254 3.13370 1.01158 -1.02892 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000166 0.000033 0.004437 0.000981 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.668077e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 3 3 4 5 6 6 6 7 7 8 8 8 9 9 10 10 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 23 24 25 25 25 26 26 26 6 11 18 23 22 24 23 24 7 8 27 9 12 13 28 29 10 30 11 14 15 16 17 31 32 33 19 34 18 35 20 36 21 37 19 38 22 39 22 40 25 26 41 42 43 44 45 46 1.4981 1.4005 1.4301 1.4124 1.4289 1.4134 1.2482 1.2482 1.5298 1.5494 1.1031 1.3745 1.4822 1.5415 1.1075 1.1077 1.4593 1.0964 1.4292 1.4172 1.4039 1.4249 1.4262 1.1037 1.1065 1.1047 1.4105 1.0964 1.4129 1.0925 1.4087 1.0953 1.4061 1.0946 1.4178 1.0891 1.4164 1.09 1.4123 1.094 1.5135 1.5129 1.0987 1.104 1.104 1.0986 1.1039 1.104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 18 22 1 1 1 7 7 8 6 6 9 6 6 6 13 13 28 7 7 10 9 9 11 1 1 10 7 7 16 8 8 8 31 31 32 10 10 19 11 11 18 12 12 20 12 12 21 2 2 15 14 14 18 16 16 22 17 17 22 3 3 20 2 2 4 3 3 5 23 23 23 41 41 42 24 24 24 44 44 45 1 2 3 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 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125.7213 124.634 109.5386 125.8273 111.5613 109.1857 109.1959 109.7657 109.8199 107.2082 111.5702 109.2167 109.1834 109.8141 109.7623 107.1889 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 11 11 6 6 23 23 18 18 24 24 22 22 1 1 8 8 27 27 1 1 1 7 7 7 27 27 27 6 6 12 12 6 6 9 9 6 6 6 28 28 28 29 29 29 7 7 30 30 9 9 14 14 9 9 11 11 1 1 10 10 7 7 17 17 7 7 16 16 10 10 34 34 11 11 35 35 12 12 36 36 12 12 37 37 2 2 15 15 16 16 39 39 17 17 40 40 2 2 2 4 4 4 3 3 3 5 5 1 1 1 1 1 2 2 2 2 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 23 23 24 24 24 24 24 6 6 6 11 11 18 18 23 23 22 22 24 24 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 22 22 22 22 25 25 25 25 25 25 26 26 26 26 26 7 8 27 10 15 15 19 4 25 20 21 5 26 9 12 9 12 9 12 13 28 29 13 28 29 13 28 29 10 30 10 30 16 17 16 17 31 32 33 31 32 33 31 32 33 11 14 11 14 1 15 1 15 19 34 19 34 18 35 18 35 20 36 20 36 21 37 21 37 18 38 18 38 2 19 2 19 22 39 22 39 22 40 22 40 14 38 14 38 3 21 3 21 3 20 3 20 41 42 43 41 42 43 44 45 46 44 45 -42.9537 81.5102 -162.8131 27.3396 -156.9957 178.7573 -1.2906 -0.0401 179.8368 -0.7306 179.6154 0.42 -179.6221 32.3849 -152.0496 -91.2186 84.3469 146.305 -38.1295 59.8557 -63.198 -178.0899 -175.1899 61.7564 -53.1355 -51.1756 -174.2293 70.8787 -5.8228 177.8697 178.8189 2.5115 -147.7073 32.4281 27.5958 -152.2688 -56.9049 62.973 -177.1222 64.9569 -175.1651 -55.2603 -177.4336 -57.5557 62.3491 -12.0381 172.5033 164.3725 -11.0862 0.8257 -174.69 176.5546 1.0389 175.4992 -4.1805 0.0203 -179.6593 -176.8726 3.1019 -1.2446 178.7299 -178.8675 2.912 1.0032 -177.2173 178.9016 0.9442 -0.9679 -178.9252 -0.8226 179.6401 178.8568 -0.6805 -179.6467 0.399 0.3787 -179.5756 -0.4026 -179.6283 177.836 -1.3896 0.3489 -179.1766 178.3479 -1.1776 -179.3341 0.2056 0.6138 -179.8465 -179.8961 -0.2654 -0.6686 178.9621 179.9662 0.2909 -0.4976 179.8271 0.2089 -121.291 121.7838 -179.9155 58.5846 -58.3407 -0.4061 -121.9937 121.0938 179.5512 57.9636 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 332.22169999999977 AuxInfo=1/0/N:13,26,25,8,16,17,14,20,21,19,9,15,24,23,12,10,22,18,7,6,11,5,4,3,2,1/E:(5,6)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.1,23.1/rA:46OOOO1O1CC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s7;s9;s1s10;s7;s8;s10;s11;s12;s12;s2s15;s14s18;s16;s17;s3s20s21;s2s4;s3s5;s23;s24;s6;s8;s8;s9;s13;s13;s13;s14;s15;s16;s17;s19;s20;s21;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.653656 0.000000 7.801281 11.963534 0.000000 6.469723 2.290415 13.051455 0.000000 8.863069 12.762961 2.287537 13.653138 0.000000 1.473429 5.981554 6.427943 7.619066 7.445790 0.000000 2.491466 6.347563 5.637518 7.610340 6.563583 1.509395 0.000000 2.422072 6.451286 6.764095 8.089928 7.413694 1.535607 2.513784 0.000000 2.837082 5.627032 6.476737 6.581177 7.233744 2.490166 1.345548 3.400074 0.000000 2.440006 4.176650 7.899696 5.197438 8.649469 2.864677 2.429635 3.687979 1.455918 0.000000 1.365288 3.604015 8.423985 5.201907 9.330060 2.443360 2.807015 3.245263 2.464413 1.419096 0.000000 3.800295 7.814881 4.163830 9.006365 5.183153 2.528370 1.474487 3.231988 2.476867 3.809823 4.274490 0.000000 2.955186 6.795037 7.695440 8.684565 8.440888 2.532194 3.862457 1.523742 4.775117 4.832447 4.008183 4.512727 0.000000 3.691684 3.718283 8.938139 4.148075 9.539522 4.257464 3.724305 4.947674 2.517466 1.401484 2.423230 4.992700 6.062913 0.000000 2.340077 2.314993 9.816313 4.226663 10.718315 3.684222 4.207225 4.280154 3.769070 2.466419 1.400792 5.672979 4.710050 2.829338 0.000000 4.860849 8.626732 3.720296 9.637450 4.143357 3.547941 2.493306 3.746442 3.181911 4.550672 5.199253 1.403011 5.094684 5.562424 6.582200 0.000000 4.374666 8.577759 3.615430 9.874732 5.208712 3.186039 2.496287 4.103280 3.506584 4.750095 5.044880 1.407550 5.100569 5.957338 6.393980 2.432834 0.000000 3.609657 1.394622 10.620775 2.863504 11.397324 4.818783 5.022757 5.381724 4.240554 2.787070 2.386759 6.480404 5.958837 2.402243 1.399626 7.269412 7.291882 0.000000 4.162362 2.479600 10.259903 2.793127 10.893892 5.079053 4.864513 5.685186 3.789700 2.435618 2.798565 6.229714 6.560127 1.395571 2.461073 6.864911 7.139321 1.400090 0.000000 6.121426 10.007048 2.484234 10.993903 2.784360 4.744778 3.780647 4.892350 4.497862 5.905932 6.550367 2.433912 6.092324 6.886017 7.942409 1.397595 2.818340 8.646082 8.214837 0.000000 5.732690 9.958031 2.324700 11.198126 4.222451 4.471495 3.775443 5.168037 4.728387 6.055634 6.420659 2.428823 6.092722 7.205288 7.779115 2.810636 1.391879 8.658641 8.441190 2.456425 0.000000 6.457466 10.578850 1.398672 11.682969 2.851365 5.089025 4.246336 5.473483 5.102292 6.517153 7.041319 2.771851 6.508424 7.581526 8.436934 2.395808 2.402987 9.235208 8.891030 1.395650 1.405853 0.000000 5.988902 1.397503 13.057729 1.200213 13.769179 7.265128 7.486799 7.711061 6.617003 5.170877 4.848159 8.935042 8.116456 4.389483 3.654719 9.669261 9.741378 2.476517 3.000258 11.047644 11.105038 11.675456 0.000000 8.857864 12.926641 1.393974 13.913694 1.201444 7.446738 6.613776 7.586919 7.375212 8.812247 9.419496 5.156486 8.540205 9.776199 10.818353 4.388177 4.856409 11.566396 11.126431 2.998017 3.657696 2.470877 13.980018 0.000000 6.884497 2.311657 14.271777 2.439232 15.046705 8.250515 8.659025 8.633750 7.904849 6.450444 5.907073 10.125794 8.815073 5.805446 4.574485 10.917601 10.871298 3.668505 4.436028 12.301846 12.254062 12.888117 1.487582 15.230424 0.000000 10.089170 14.240663 2.312950 15.258355 2.438775 8.690780 7.912279 8.889484 8.702429 10.141585 10.711309 6.438864 9.745284 11.120062 12.107117 5.806778 5.919852 12.887359 12.468234 4.436803 4.589052 3.670971 15.311041 1.487862 16.547756 0.000000 1.991322 6.630115 6.213123 8.390066 7.509636 1.115057 2.191771 2.215634 3.309134 3.751344 3.201502 2.761701 2.706385 5.145632 4.320450 3.942862 2.901955 5.550112 5.919470 4.926934 4.126599 4.971321 7.958058 7.343566 8.853183 8.464334 0.000000 2.632321 5.889546 7.428948 7.378337 7.847772 2.170867 2.819107 1.109204 3.292689 3.327333 3.003516 3.748063 2.169956 4.395343 3.911343 4.069804 4.837805 4.831005 5.057934 5.320710 5.929088 6.104456 7.063154 8.155316 8.026993 9.528592 3.108666 0.000000 3.386136 7.448390 5.938286 8.960175 6.426018 2.171930 2.667211 1.109080 3.690506 4.319582 4.153854 2.872465 2.174356 5.558515 5.291195 3.056641 3.780421 6.315239 6.455146 4.049089 4.620460 4.705242 8.667190 6.654139 9.650532 7.971354 2.677942 1.770988 0.000000 3.916770 6.257211 6.294649 6.883195 6.919029 3.498723 2.135594 4.331032 1.090163 2.185756 3.432921 2.743241 5.769695 2.746024 4.635557 3.149822 3.739185 4.867230 4.131008 4.327971 4.771535 4.986670 7.094373 7.104390 8.464282 8.426297 4.239530 4.178182 4.437810 0.000000 2.586161 6.022096 8.529390 8.044406 9.389795 2.747820 4.197276 2.173600 4.932898 4.689437 3.607426 5.093063 1.099408 5.844295 4.033041 5.840777 5.634345 5.335003 6.131290 6.929401 6.749647 7.303857 7.368408 9.450429 7.952189 10.647392 2.901389 2.565177 3.092650 5.995414 0.000000 3.461279 7.611204 7.314345 9.561900 8.237558 2.852385 4.176334 2.184509 5.275596 5.506283 4.691196 4.559826 1.095608 6.818605 5.456212 5.212394 4.863305 6.769962 7.381038 6.030213 5.724120 6.233238 8.967705 8.211078 9.637583 9.308227 2.594849 3.093723 2.513806 6.241005 1.769721 0.000000 3.895397 7.289468 8.223803 9.119022 8.727583 3.488879 4.680276 2.175598 5.521991 5.548094 4.783644 5.259000 1.095796 6.679291 5.372967 5.609827 5.948933 6.530840 7.123413 6.549312 6.840795 7.086330 8.553129 8.934244 9.200058 10.156152 3.765258 2.474189 2.553691 6.466856 1.770353 1.767753 0.000000 4.590618 4.620753 8.825513 4.604149 9.282178 4.918972 4.087158 5.584179 2.757423 2.159977 3.416249 5.143049 6.834653 1.091548 3.920875 5.522393 6.142605 3.392745 2.152096 6.761555 7.275410 7.519109 5.078959 9.573889 6.547738 10.917106 5.814303 5.019375 6.029388 2.541589 6.736342 7.568388 7.417976 0.000000 2.573051 2.518145 10.344755 4.726036 11.331203 4.014289 4.843412 4.500681 4.637128 3.453909 2.173867 6.266356 4.570984 3.915659 1.086332 7.238092 6.874050 2.176754 3.446343 8.568357 8.253831 8.986835 3.912572 11.385067 4.498078 12.638632 4.467423 4.248838 5.585252 5.578392 3.700154 5.259249 5.209314 5.007187 0.000000 4.922533 8.303768 4.626439 9.186281 4.607011 3.731361 2.704733 3.652171 3.096185 4.324837 5.069956 2.163354 5.083016 5.194351 6.388718 1.090683 3.420631 6.957708 6.475037 2.154758 3.901300 3.387208 9.275838 5.083909 10.548902 6.553877 4.379447 3.683203 2.986820 3.025155 5.819935 5.405200 5.453753 5.096942 7.101884 0.000000 4.032829 8.210790 4.477104 9.619374 6.238845 3.099719 2.707864 4.282966 3.662119 4.686495 4.783392 2.167354 5.098966 5.916395 6.038310 3.419722 1.090433 6.996526 6.977935 3.908716 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0.000000 6.644136 2.359245 13.337177 0.000000 9.182194 12.937851 2.358198 13.702157 0.000000 1.498108 6.057341 6.617623 7.748246 7.881394 0.000000 2.513660 6.475174 5.754677 7.798685 6.733179 1.529838 0.000000 2.493978 6.396199 7.063061 8.044080 8.193898 1.549440 2.543437 0.000000 2.834136 5.706875 6.621929 6.724367 7.235636 2.486403 1.374454 3.332626 0.000000 2.457346 4.254465 8.052906 5.339667 8.683423 2.854017 2.473634 3.560005 1.459318 0.000000 1.400484 3.670042 8.604508 5.334304 9.541021 2.460134 2.869261 3.183472 2.479988 1.429220 0.000000 3.833960 7.947372 4.273046 9.194318 5.350398 2.594288 1.482156 3.361520 2.513959 3.856563 4.344397 0.000000 3.012233 6.614239 8.122007 8.509208 9.453097 2.578418 3.926430 1.541530 4.723020 4.680754 3.894255 4.704332 0.000000 3.727956 3.779413 9.093982 4.270351 9.451669 4.256675 3.780542 4.792316 2.536506 1.417185 2.437666 5.048476 5.856953 0.000000 2.403344 2.364147 10.002273 4.331482 10.929755 3.715639 4.273079 4.223120 3.779932 2.470142 1.403948 5.747125 4.569980 2.821846 0.000000 5.037337 8.708083 3.783603 9.657778 4.267400 3.844922 2.529654 4.342728 3.022785 4.466462 5.282918 1.424871 5.785856 5.396336 6.668890 0.000000 4.326692 8.833227 3.684998 10.284635 5.339995 3.061305 2.542135 3.857332 3.766329 4.981329 5.174410 1.426238 4.882700 6.268268 6.531630 2.433488 0.000000 3.693707 1.430070 10.826395 2.953607 11.512816 4.864746 5.119093 5.292340 4.286774 2.830960 2.426110 6.579987 5.767799 2.423421 1.412934 7.292426 7.535962 0.000000 4.236565 2.534702 10.441236 2.897324 10.858664 5.109311 4.949168 5.553438 3.829123 2.475937 2.837584 6.312708 6.344928 1.410514 2.472572 6.768581 7.449639 1.417818 0.000000 6.298911 10.107713 2.536797 11.035217 2.897788 5.030077 3.835899 5.463083 4.412704 5.864709 6.652576 2.484225 6.810044 6.766330 8.046831 1.408745 2.834643 8.692455 8.150738 0.000000 5.732159 10.210937 2.372780 11.587766 4.329409 4.443382 3.832601 5.072524 4.947410 6.261574 6.558078 2.468438 6.045485 7.479991 7.925449 2.808113 1.406101 8.893406 8.723698 2.457178 0.000000 6.578154 10.782394 1.428918 11.925405 2.948108 5.259040 4.332747 5.759652 5.203898 6.629547 7.189607 2.850753 6.911379 7.691078 8.590104 2.428207 2.439762 9.402818 9.028838 1.416431 1.412309 0.000000 6.115175 1.412374 13.311920 1.248218 13.883859 7.352206 7.632620 7.645032 6.718371 5.270084 4.931690 9.084167 7.914608 4.475069 3.715797 9.718774 10.056971 2.523982 3.073452 11.116882 11.411160 11.889655 0.000000 9.079920 13.133366 1.413434 14.087807 1.248185 7.750542 6.750870 8.117671 7.450977 8.907080 9.610362 5.287608 9.256476 9.818030 11.012484 4.477970 4.945226 11.726885 11.205286 3.077269 3.722682 2.522478 14.166792 0.000000 7.081227 2.389530 14.587735 2.460634 15.271051 8.408622 8.863816 8.654329 8.057080 6.600832 6.053160 10.334888 8.697872 5.931163 4.710705 11.063999 11.214391 3.775094 4.548246 12.465047 12.594853 13.166387 1.513506 15.500828 0.000000 10.333825 14.524572 2.391045 15.544159 2.461229 8.997682 8.099680 9.360098 8.875481 10.326595 10.958436 6.619793 10.388606 11.278257 12.359080 5.934528 6.070344 13.130446 12.656314 4.551694 4.723754 3.774534 15.590228 1.512926 16.900644 0.000000 2.036391 6.798438 6.340216 8.622029 7.892934 1.103069 2.194064 2.177127 3.354650 3.820488 3.290863 2.775475 2.751684 5.234727 4.435911 4.169798 2.688777 5.689997 6.047429 5.152434 4.024921 5.079443 8.142818 7.589011 9.109281 8.715845 0.000000 2.748669 5.827430 7.636264 7.280756 8.492654 2.171284 2.785262 1.107489 3.121093 3.106470 2.924488 3.790473 2.191904 4.129288 3.857534 4.533416 4.592010 4.708104 4.844132 5.758786 5.796965 6.293602 6.975608 8.572189 8.047893 9.895538 3.079868 0.000000 3.435116 7.423914 6.262151 8.953188 7.362292 2.160092 2.702424 1.107738 3.664376 4.238188 4.123911 3.023803 2.188251 5.453731 5.258981 3.830822 3.427890 6.263100 6.368958 4.777226 4.447170 5.028139 8.635262 7.272450 9.694584 8.487619 2.554809 1.775456 0.000000 3.908601 6.333657 6.417060 7.024449 6.721657 3.502516 2.150853 4.281372 1.096387 2.195424 3.447334 2.761873 5.736155 2.771404 4.640325 2.766674 4.102509 4.908980 4.168273 4.067372 5.071443 5.054028 7.195895 7.078860 8.608728 8.540266 4.286561 4.011348 4.437111 0.000000 2.658621 5.779568 8.941674 7.808637 10.283375 2.818426 4.261666 2.191463 4.862982 4.510473 3.459626 5.272647 1.103746 5.598948 3.845149 6.421051 5.510179 5.086281 5.865729 7.543834 6.769924 7.684226 7.104583 10.101458 7.780260 11.257904 3.040862 2.574966 3.107688 5.935303 0.000000 3.443877 7.429921 7.814925 9.417493 9.369150 2.873163 4.250216 2.198683 5.263841 5.392329 4.575310 4.784476 1.106540 6.666664 5.305299 5.959287 4.631672 6.595032 7.209510 6.832846 5.691539 6.705019 8.776318 9.029110 9.512626 10.048091 2.601322 3.115374 2.530586 6.260078 1.786005 0.000000 3.997261 7.094799 8.642833 8.888453 9.854226 3.535434 4.731981 2.193207 5.447032 5.376683 4.686207 5.432173 1.104730 6.429966 5.250994 6.356560 5.663117 6.324042 6.866258 7.329327 6.723213 7.482324 8.317136 9.703388 9.057950 10.822829 3.789485 2.515057 2.555282 6.402638 1.789526 1.786566 0.000000 4.619342 4.686834 8.956005 4.726936 9.049613 4.908266 4.127353 5.412900 2.768755 2.170121 3.431727 5.179966 6.623449 1.096419 3.918198 5.238127 6.499303 3.417517 2.165159 6.533619 7.585189 7.597650 5.172285 9.538315 6.673650 11.023240 5.889320 4.716901 5.907636 2.564156 6.490601 7.424001 7.146946 0.000000 2.635444 2.541893 10.543622 4.814277 11.642090 4.059878 4.912466 4.498094 4.652206 3.461570 2.174817 6.348647 4.481784 3.914288 1.092512 7.401609 6.952113 2.179984 3.459282 8.745144 8.357695 9.156802 3.951777 11.632985 4.622155 12.925673 4.586436 4.291999 5.590809 5.585987 3.570180 5.122458 5.163786 5.010597 0.000000 5.183786 8.325467 4.680508 9.049615 4.707620 4.144725 2.741579 4.515849 2.748110 4.107977 5.144508 2.180958 6.038543 4.809495 6.466316 1.095341 3.430407 6.899328 6.206455 2.154758 3.902896 3.414059 9.226048 5.160908 10.627247 6.662661 4.710622 4.434940 4.103462 2.240569 6.609302 6.396425 6.529902 4.490991 7.307976 0.000000 3.893485 8.571632 4.525530 10.219353 6.360641 2.778217 2.780401 3.700340 4.079224 5.068138 4.960931 2.193727 4.446540 6.435127 6.227719 3.437189 1.094635 7.365360 7.481140 3.928759 2.152842 3.420491 9.864507 5.862119 10.918495 6.863563 2.050979 4.591339 3.470069 4.627221 4.976670 4.034715 5.330518 6.832566 6.490378 4.353102 0.000000 5.325510 2.819904 11.263116 2.221581 11.518034 6.172005 5.920843 6.562046 4.717172 3.463854 3.926664 7.228108 7.357547 2.184279 3.458031 7.553140 8.418374 2.185702 1.089118 8.906952 9.652744 9.867065 2.821697 11.947179 4.331444 13.417315 7.123653 5.784219 7.340984 4.880999 6.873934 8.254742 7.812962 2.506609 4.356785 6.892623 8.505043 0.000000 7.211675 10.758568 2.822658 11.499841 2.222782 5.973566 4.707893 6.309691 5.079124 6.509358 7.433874 3.469788 7.696207 7.251466 8.805188 2.178924 3.924574 9.331290 8.657178 1.090002 3.446327 2.183405 11.684302 2.826119 13.079422 4.335399 6.183537 6.481968 5.592809 4.554136 8.445063 7.783448 8.136427 6.868173 9.569721 2.485762 5.018716 9.322227 0.000000 6.346615 10.953026 2.530451 12.444054 4.798669 5.111606 4.722852 5.733718 5.902502 7.152383 7.307326 3.464558 6.501966 8.417349 8.632633 3.901949 2.183265 9.682630 9.613045 3.438949 1.094030 2.164577 12.197952 3.941869 13.321271 4.619083 4.493523 6.569714 5.117745 6.090829 7.224768 5.975382 7.184127 8.582785 8.962770 4.996641 2.491605 10.571562 4.338152 0.000000 6.712044 2.407837 14.451319 3.338166 15.294252 8.095237 8.720209 8.335562 8.062906 6.623641 5.854903 10.196512 8.213032 6.178267 4.456743 11.044880 10.964063 3.828317 4.877459 12.439801 12.362145 13.038425 2.172540 15.439281 1.098662 16.800849 8.702445 7.832780 9.412421 8.728510 7.227766 8.959746 8.591272 7.042311 4.121272 10.705350 10.570708 4.894107 13.127341 13.022111 0.000000 7.773341 3.132223 15.175578 2.792689 15.842262 9.135838 9.513032 9.510918 8.655755 7.220767 6.736388 10.963648 9.606049 6.482061 5.421946 11.677643 11.834191 4.445907 5.098882 13.064052 13.200549 13.764935 2.146586 16.078009 1.104028 17.471751 9.802969 8.936381 10.549702 9.138352 8.682659 10.381240 10.029889 7.156142 5.355516 11.239694 11.536356 4.771125 13.666718 13.918980 1.801753 0.000000 7.779416 3.135532 15.238650 2.791452 15.845011 9.037201 9.504362 9.119898 8.683648 7.227138 6.731680 10.976860 9.121867 6.496480 5.417932 11.651340 11.903664 4.450282 5.111771 13.058829 13.281580 13.810878 2.146676 16.118561 1.103974 17.538803 9.788574 8.433186 10.136595 9.221555 8.227706 9.994258 9.359889 7.178955 5.347164 11.158286 11.641983 4.790527 13.634740 14.034698 1.802308 1.777300 0.000000 10.200007 14.565175 2.409625 15.730683 3.338392 8.875985 8.120071 9.275736 9.019643 10.445366 10.946438 6.644995 10.186474 11.491535 12.334999 6.183818 5.875685 13.200630 12.837131 4.881241 4.474811 3.829421 15.692437 2.172117 16.949722 1.098634 8.465352 9.918280 8.423428 8.797871 11.046089 9.737641 10.655084 11.334717 12.820601 7.035418 6.530997 13.656365 4.898316 4.123594 16.781198 17.523942 17.618430 0.000000 10.971840 15.150155 3.138499 16.143590 2.790616 9.580857 8.717142 9.785313 9.494687 10.940343 11.586197 7.248756 10.784852 11.875623 12.989721 6.494916 6.757326 13.751664 13.259372 5.110485 5.438735 4.451723 16.206302 2.146416 17.525413 1.103947 9.338669 10.286631 8.842165 9.163774 11.711852 10.459977 11.118476 11.598682 13.561833 7.152076 7.567370 14.007854 4.780887 5.356930 17.434266 18.138066 18.115702 1.802200 0.000000 10.964843 15.034911 3.132299 15.965105 2.795667 9.690376 8.698749 10.160837 9.376153 10.831159 11.528385 7.235612 11.245938 11.714248 12.920832 6.489011 6.743729 13.634544 13.099377 5.107048 5.425714 4.442902 16.060193 2.146052 17.393138 1.104032 9.426008 10.664211 9.337439 8.947924 12.072117 10.928389 11.728475 11.396944 13.523081 7.158130 7.545477 13.817333 4.788609 5.339718 17.330435 17.911667 18.058114 1.801696 1.777062 0.000000 0.6069154 0.0626036 0.0584150 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= 274 274 274 274 275 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 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= 19306 NPrTT= 99396 LenC2= 14510 LenP2D= 44760. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 4.45D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 275 275 275 275 275 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1186.31055741650 -1186.29308751686 0.017469899641 -1186.61088406271 -0.317796545847 -1185.90941844915 0.701465613556 -1186.76962045133 -0.860202002180 -1186.82575362404 -0.056133172705 -1186.82822097970 -0.002467355660 -1186.82829900497 -0.000078025267 -1186.82831083192 -0.000011826950 -1186.82828727918 0.000023552738 -1186.82829647944 -0.000009200257 -1186.82829203522 0.000004444214 -1186.82829714783 -0.000005112610 -1186.82829734494 -0.000000197105 -1186.82829734609 -0.000000001150 -1186.82829734635 -0.000000000262 -1186.82829734638 -0.000000000030 -1186.82829735 17 1.182574656250e+03 -7.024507485304e+03 2.527965479818e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 402653184 MDV= 402467883 LenX= 402467883 LenY= 402377442 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 7.39038756e-01 4.26145018e-01 7.21864244e-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 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 1 1 1 0.002527915 0.006682653 0.015122940 -0.005689998 0.010522883 0.008774775 0.003726048 -0.002218597 0.013262947 -0.004398424 -0.056817446 -0.047139628 -0.006464480 0.010908705 -0.071221400 -0.000841774 0.002343554 0.007158002 0.012477585 0.003271199 0.009807100 0.007853446 0.002992923 -0.005439293 -0.014164766 -0.007453151 -0.008035084 0.004919050 0.000887254 -0.000729745 -0.014728544 -0.001419341 -0.003189799 -0.008964658 0.000221045 -0.001915665 -0.004795753 0.006130703 0.001012394 0.003231669 -0.002677962 -0.001631290 0.008614931 -0.005089016 -0.003878126 -0.002236075 -0.000860294 -0.003805502 -0.002354618 0.002672628 0.007760757 0.000321476 0.003349818 0.002570735 -0.006567633 -0.013396003 -0.010668373 0.002995185 0.000732803 -0.016632740 -0.000870057 -0.000091754 0.000779050 0.002033292 -0.001006505 0.008523196 -0.000086683 0.048471405 0.040092734 0.011476237 -0.009441441 0.058532442 -0.020451339 0.008201480 0.007077943 0.021421298 -0.003028764 0.006874726 0.007255942 0.001657028 -0.009426230 0.000083439 -0.002823358 0.001828060 -0.000425539 -0.000384504 0.001471044 0.003982655 -0.002118374 -0.001294160 -0.003001327 -0.000758571 0.001129332 0.005261480 0.000568062 0.004497406 0.000319413 0.004749440 -0.003913168 0.001590776 -0.002192010 -0.001493374 -0.001453431 0.002136448 0.001778824 -0.002049333 0.000727551 -0.002110903 -0.002197950 -0.000380837 0.002798089 0.001916617 0.001942987 0.001584391 -0.001631950 -0.000055594 0.003297375 0.003002952 -0.000846510 0.002127899 0.002855792 -0.003142546 -0.002632941 -0.001152518 -0.002662342 -0.001319262 -0.001177230 -0.001821760 -0.002363911 -0.003400662 0.000772338 -0.003142119 0.000685936 0.001010156 -0.002858095 0.000551611 -0.000266379 -0.003021351 0.071221400 0.012792870 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1186.85261546242 -1186.85263077213 -0.000015309708 -1186.85263028589 0.000000486234 -1186.85263088897 -0.000000603079 -1186.85263091377 -0.000000024796 -1186.85263091857 -0.000000004800 -1186.85263091874 -0.000000000167 -1186.85263091876 -0.000000000023 -1186.85263092 8 1.181153016595e+03 -6.958338767098e+03 2.495635799354e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 402653184 MDV= 402467883 LenX= 402467883 LenY= 402377442 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V -18.828129 -18.822963 -18.793093 -18.774957 -18.770012 -10.048138 -10.043372 -9.981812 -9.978288 -9.970299 -9.969316 -9.931214 -9.925880 -9.921461 -9.921373 -9.920827 -9.918794 -9.917259 -9.917143 -9.915282 -9.915062 -9.913110 -9.910410 -9.906409 -9.901804 -9.884706 -1.024638 -1.019506 -0.971409 -0.954410 -0.949437 -0.798601 -0.788760 -0.759115 -0.723306 -0.716506 -0.698674 -0.692369 -0.685229 -0.679536 -0.659544 -0.616002 -0.609303 -0.584480 -0.567789 -0.561098 -0.548366 -0.534112 -0.520756 -0.482920 -0.474486 -0.462128 -0.450571 -0.441252 -0.433275 -0.432107 -0.431678 -0.427460 -0.425174 -0.411013 -0.403855 -0.402797 -0.398941 -0.391849 -0.389270 -0.380417 -0.375374 -0.373991 -0.372447 -0.366979 -0.365387 -0.360339 -0.353119 -0.345133 -0.337024 -0.332712 -0.330263 -0.323444 -0.318746 -0.311970 -0.308579 -0.306817 -0.304201 -0.298780 -0.286602 -0.266482 -0.258418 -0.241571 -0.238846 -0.234256 -0.229970 -0.210392 -0.180934 -0.089510 -0.064506 -0.053971 -0.049374 -0.037759 -0.019450 0.016452 0.046096 0.047880 0.060198 0.084201 0.089667 0.093322 0.098177 0.105220 0.105630 0.109025 0.110597 0.117629 0.120079 0.126489 0.130063 0.140143 0.141362 0.145257 0.148577 0.152910 0.155452 0.159071 0.163835 0.164558 0.166036 0.168505 0.172481 0.176522 0.182835 0.186080 0.193267 0.200042 0.208667 0.219060 0.220988 0.228190 0.231369 0.237057 0.239578 0.241783 0.246375 0.251573 0.254444 0.257226 0.261803 0.264748 0.267519 0.271373 0.276591 0.281696 0.284956 0.289660 0.294945 0.303878 0.311182 0.312845 0.316472 0.324586 0.329874 0.331480 0.337509 0.340847 0.345739 0.350683 0.353844 0.358821 0.362233 0.366545 0.374300 0.381314 0.383558 0.386333 0.391173 0.396805 0.402470 0.403598 0.409279 0.418289 0.423675 0.424860 0.432607 0.438243 0.444903 0.448180 0.452270 0.461247 0.474827 0.483423 0.486270 0.501325 0.507821 0.523383 0.529169 0.538103 0.539711 0.542384 0.553732 0.557169 0.570963 0.579853 0.591654 0.604350 0.613778 0.615381 0.625520 0.631835 0.642964 0.660771 0.671020 0.680137 0.686710 0.702485 0.709343 0.713236 0.737075 0.750230 0.765669 0.783488 0.786086 0.795655 0.797434 0.843165 0.847900 0.857086 0.872873 0.879694 0.886525 0.898735 0.908121 0.912381 0.927479 0.941579 0.946769 0.950710 0.958620 0.980728 0.999492 1.008935 1.021969 1.036206 1.042393 1.043658 1.047098 1.052077 1.070736 1.073544 1.089922 1.091016 1.097507 1.111337 1.121300 1.136427 1.151207 1.159793 1.177099 1.206767 1.209431 1.217505 1.247182 1.260403 1.280430 1.293554 1.315381 1.356445 1.369303 1.383668 1.419034 1.434169 1.464779 1.638902 1.647739 1.693941 1.696983 1.803794 22.271152 22.355311 22.360861 22.385899 22.488748 22.531249 22.554813 22.564741 22.578902 22.588462 22.598244 22.601743 22.632657 22.640311 22.657124 22.698671 22.713532 22.721196 22.762261 22.778272 22.797907 41.497133 41.501819 41.509521 41.513646 41.575559 29.115006 29.114985 29.116078 29.116864 29.116861 15.958663 15.958669 15.957145 15.957395 15.954594 15.958493 15.954194 15.953515 15.954176 15.952975 15.954174 15.954059 15.954928 15.953838 15.952914 15.954457 15.954947 15.952720 15.953988 15.957349 15.957353 2.515806 2.516101 2.479963 2.808842 2.808879 1.535464 1.597255 1.605820 1.633713 1.620886 1.542408 1.609740 1.584590 1.656710 1.660746 1.575074 1.730983 1.784439 1.496990 1.533426 1.479077 1.739165 1.459461 1.385958 1.237650 1.607899 1.748995 1.641850 1.460889 1.556980 1.385456 1.347775 1.524351 1.484499 1.280784 1.754040 1.613449 1.326339 1.192780 1.325899 1.234782 1.323124 1.216638 1.334936 1.308458 1.518273 1.669172 1.331840 1.391061 1.482654 1.756601 1.628333 1.536798 1.954963 1.855822 1.719099 1.623003 1.263445 1.609699 1.925994 1.583207 1.141791 2.437019 2.447066 1.584610 1.611614 1.595036 1.617651 2.078080 1.724363 1.826223 1.523240 1.883938 1.713965 2.439535 2.135474 2.059473 1.438926 1.622294 1.344596 1.334824 1.490725 1.354167 1.617540 1.388723 1.334450 1.517754 1.079621 1.057653 1.366743 1.619417 1.526345 1.194280 1.454242 1.456037 1.364456 1.454574 1.074760 1.697591 1.074131 1.626921 1.553464 1.466244 1.592490 1.479275 1.412306 1.760186 1.496243 1.561059 1.330395 1.363511 1.224243 1.401902 1.247274 1.493828 1.411119 1.379230 1.338318 1.456988 1.351985 1.624917 1.605394 1.515003 1.537583 1.794245 1.450803 1.425607 1.411539 1.502495 1.738488 1.410309 1.552706 1.703091 1.540001 1.740994 1.747601 1.650585 1.796373 1.562825 1.760301 1.567098 1.747007 1.946798 1.813657 2.369476 2.316909 2.481645 1.804407 1.886778 1.937701 1.702484 2.005527 2.042203 2.220056 2.283970 1.958278 1.681137 2.101196 1.911267 1.850339 2.073736 3.024304 2.755636 1.823237 2.040956 2.295649 2.443282 2.095627 2.128276 2.080383 2.090208 2.134367 1.979738 2.148170 2.401974 2.559893 2.529774 2.705976 3.089598 2.550966 2.449179 2.332950 2.487112 2.057520 2.301347 2.477268 2.642327 2.653328 2.297621 2.213551 2.180418 2.325659 2.634099 2.588579 2.477449 2.871053 2.941273 2.703195 2.782443 2.798947 2.768090 2.925706 2.681037 2.710240 2.884835 2.896630 2.843863 2.760467 2.879012 2.992098 2.922483 2.948400 2.942877 3.026738 2.818534 2.551396 2.609086 2.815296 2.922025 2.772336 2.818638 2.740110 2.662569 2.888574 2.786242 2.828950 2.780899 2.731568 2.843586 2.845128 2.740214 2.804944 3.009407 2.887778 2.841713 2.821874 2.799597 2.885450 2.926124 2.922230 2.953908 3.041073 2.977126 4.930815 4.918901 5.362153 5.346955 5.432396 57.408305 57.405271 57.405472 57.406305 57.410974 57.408986 57.411480 57.408120 57.404611 57.400949 57.387159 57.386714 57.394747 57.404985 57.377406 57.397575 57.398716 57.400626 57.393511 57.385645 57.387435 105.850576 105.850387 105.842181 105.842295 105.840677 1.181153016595D+03 PT6662.400S Wed Mar 7 23:39:26 2018 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 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 H H H -0.260238 -0.278644 -0.278532 -0.190919 -0.194347 -0.221780 0.278596 -0.384551 -0.498591 0.399739 0.192964 0.300789 -0.713288 -0.423238 -0.583488 -0.397963 -0.387080 0.376856 -0.368998 -0.328766 -0.403626 0.341976 0.259993 0.261533 -0.781610 -0.781440 0.231395 0.224946 0.231720 0.268074 0.242268 0.213468 0.224469 0.240990 0.283761 0.255312 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AuxInfo=1/0/N:13,26,25,8,16,17,14,20,21,19,9,15,24,23,12,10,22,18,7,6,11,5,4,3,2,1/E:(5,6)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.1,23.1/rA:46OOOO1O1CC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s7;s9;s1s10;s7;s8;s10;s11;s12;s12;s2s15;s14s18;s16;s17;s3s20s21;s2s4;s3s5;s23;s24;s6;s8;s8;s9;s13;s13;s13;s14;s15;s16;s17;s19;s20;s21;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000262087 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C21H20O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 332.22169999999977 0 1 AuxInfo=1/0/N:13,26,25,8,16,17,14,20,21,19,9,15,24,23,12,10,22,18,7,6,11,5,4,3,2,1/E:(5,6)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.1,23.1/rA:46OOOO1O1CC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s7;s9;s1s10;s7;s8;s10;s11;s12;s12;s2s15;s14s18;s16;s17;s3s20s21;s2s4;s3s5;s23;s24;s6;s8;s8;s9;s13;s13;s13;s14;s15;s16;s17;s19;s20;s21;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23535.inp" -scrdir="/scratch/" chk=000262087-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000262087 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 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 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 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 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| 0.000242 0.000068 0.088684 0.025436 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.401846e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2094.6972826083 300 704 300 93 93 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 0 332.22169999999977 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1.412934 7.292426 7.535961 0.000000 4.236565 2.534702 10.441236 2.897323 10.858664 5.109312 4.949168 5.553439 3.829123 2.475938 2.837584 6.312708 6.344928 1.410514 2.472573 6.768582 7.449640 1.417819 0.000000 6.298911 10.107713 2.536797 11.035217 2.897788 5.030077 3.835899 5.463083 4.412704 5.864708 6.652576 2.484226 6.810044 6.766330 8.046831 1.408745 2.834644 8.692454 8.150738 0.000000 5.732160 10.210938 2.372779 11.587767 4.329409 4.443382 3.832602 5.072525 4.947411 6.261574 6.558079 2.468438 6.045486 7.479992 7.925450 2.808113 1.406102 8.893406 8.723698 2.457179 0.000000 6.578155 10.782395 1.428917 11.925405 2.948107 5.259040 4.332748 5.759652 5.203898 6.629548 7.189608 2.850754 6.911380 7.691079 8.590105 2.428207 2.439763 9.402818 9.028839 1.416432 1.412309 0.000000 6.115175 1.412374 13.311920 1.248218 13.883859 7.352207 7.632620 7.645032 6.718372 5.270085 4.931690 9.084167 7.914608 4.475069 3.715797 9.718775 10.056971 2.523982 3.073452 11.116882 11.411161 11.889656 0.000000 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9.788574 8.433186 10.136595 9.221555 8.227706 9.994257 9.359888 7.178954 5.347163 11.158286 11.641983 4.790526 13.634740 14.034697 1.802307 1.777300 0.000000 10.200006 14.565175 2.409625 15.730683 3.338392 8.875984 8.120071 9.275736 9.019643 10.445365 10.946438 6.644995 10.186474 11.491535 12.334999 6.183818 5.875684 13.200630 12.837131 4.881241 4.474811 3.829420 15.692437 2.172116 16.949722 1.098633 8.465351 9.918279 8.423428 8.797870 11.046089 9.737641 10.655084 11.334717 12.820601 7.035418 6.530996 13.656365 4.898316 4.123594 16.781198 17.523942 17.618429 0.000000 10.971840 15.150156 3.138500 16.143591 2.790616 9.580857 8.717143 9.785313 9.494687 10.940343 11.586198 7.248757 10.784852 11.875624 12.989722 6.494916 6.757327 13.751665 13.259372 5.110486 5.438735 4.451723 16.206302 2.146416 17.525414 1.103948 9.338670 10.286631 8.842165 9.163774 11.711852 10.459978 11.118477 11.598683 13.561834 7.152077 7.567370 14.007854 4.780888 5.356931 17.434266 18.138067 18.115701 1.802200 0.000000 10.964843 15.034911 3.132300 15.965105 2.795667 9.690376 8.698749 10.160837 9.376152 10.831159 11.528385 7.235612 11.245938 11.714248 12.920832 6.489010 6.743729 13.634544 13.099377 5.107048 5.425713 4.442901 16.060193 2.146052 17.393137 1.104032 9.426008 10.664211 9.337439 8.947924 12.072117 10.928389 11.728475 11.396944 13.523081 7.158130 7.545476 13.817333 4.788609 5.339718 17.330434 17.911667 18.058114 1.801696 1.777062 0.000000 C21H20O5 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 0 332.22169999999977 AuxInfo=1/0/N:13,26,25,8,16,17,14,20,21,19,9,15,24,23,12,10,22,18,7,6,11,5,4,3,2,1/E:(5,6)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.1,23.1/rA:46OOOO1O1CC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s7;s9;s1s10;s7;s8;s10;s11;s12;s12;s2s15;s14s18;s16;s17;s3s20s21;s2s4;s3s5;s23;s24;s6;s8;s8;s9;s13;s13;s13;s14;s15;s16;s17;s19;s20;s21;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6069153 0.0626036 0.0584150 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= 19306 NPrTT= 99396 LenC2= 14510 LenP2D= 44760. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 4.45D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 274 275 275 275 275 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1186.33784433911 -1186.48602762556 -0.148183286452 -1186.51835762799 -0.032330002431 -1186.12965914761 0.388698480377 -1186.82426673530 -0.694607587687 -1186.84941126250 -0.025144527199 -1186.85220215965 -0.002790897155 -1186.85239720064 -0.000195040987 -1186.85244985168 -0.000052651043 -1186.85245886645 -0.000009014766 -1186.85256780131 -0.000108934860 -1186.85257290759 -0.000005106284 -1186.85256798991 0.000004917684 -1186.85257535016 -0.000007360248 -1186.85257558362 -0.000000233466 -1186.85257558585 -0.000000002223 -1186.85257558596 -0.000000000114 -1186.85257558595 0.000000000015 -1186.85257559 18 1.181153268904e+03 -6.958339146745e+03 2.495636019648e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292738 IEndB= 292738 NGot= 402653184 MDV= 402467387 LenX= 402467387 LenY= 402376946 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652420 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 620000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.93D-14 1.00D-09 XBig12= 1.53D+03 3.20D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.93D-14 1.00D-09 XBig12= 2.82D+02 4.02D+00. 138 vectors produced by pass 2 Test12= 1.93D-14 1.00D-09 XBig12= 1.16D+00 8.46D-02. 138 vectors produced by pass 3 Test12= 1.93D-14 1.00D-09 XBig12= 6.26D-04 2.35D-03. 104 vectors produced by pass 4 Test12= 1.93D-14 1.00D-09 XBig12= 9.16D-08 3.39D-05. 11 vectors produced by pass 5 Test12= 1.93D-14 1.00D-09 XBig12= 7.93D-12 2.76D-07. 2 vectors produced by pass 6 Test12= 1.93D-14 1.00D-09 XBig12= 3.10D-15 3.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 669 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 302.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 544.306 -16.124 223.490 1.714 -27.733 139.033 868.773 -61.893 479.804 9.983 -115.026 251.155 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6938.700S Thu Mar 8 00:08:29 2018 -18.82813 -18.82296 -18.79309 -18.77494 -18.77001 -10.04813 -10.04337 -9.98181 -9.97829 -9.97031 -9.96931 -9.93121 -9.92588 -9.92145 -9.92137 -9.92082 -9.91879 -9.91726 -9.91714 -9.91528 -9.91507 -9.91311 -9.91042 -9.90642 -9.90179 -9.88470 -1.02464 -1.01951 -0.97141 -0.95441 -0.94944 -0.79860 -0.78876 -0.75911 -0.72330 -0.71650 -0.69867 -0.69237 -0.68523 -0.67954 -0.65954 -0.61600 -0.60930 -0.58448 -0.56779 -0.56110 -0.54836 -0.53411 -0.52075 -0.48292 -0.47449 -0.46213 -0.45057 -0.44125 -0.43327 -0.43211 -0.43167 -0.42746 -0.42517 -0.41101 -0.40385 -0.40279 -0.39894 -0.39185 -0.38927 -0.38042 -0.37537 -0.37399 -0.37245 -0.36698 -0.36539 -0.36034 -0.35312 -0.34513 -0.33702 -0.33271 -0.33026 -0.32344 -0.31875 -0.31197 -0.30858 -0.30682 -0.30420 -0.29878 -0.28660 -0.26648 -0.25842 -0.24157 -0.23884 -0.23425 -0.22997 -0.21039 -0.18093 -0.08951 -0.06450 -0.05397 -0.04937 -0.03776 -0.01945 0.01645 0.04609 0.04789 0.06020 0.08420 0.08967 0.09333 0.09817 0.10522 0.10563 0.10902 0.11060 0.11763 0.12007 0.12650 0.13007 0.14014 0.14137 0.14525 0.14857 0.15293 0.15547 0.15908 0.16384 0.16455 0.16604 0.16851 0.17249 0.17652 0.18284 0.18608 0.19327 0.20005 0.20867 0.21907 0.22100 0.22819 0.23138 0.23707 0.23957 0.24177 0.24638 0.25158 0.25445 0.25722 0.26179 0.26477 0.26754 0.27141 0.27659 0.28172 0.28496 0.28964 0.29495 0.30387 0.31117 0.31286 0.31650 0.32460 0.32989 0.33149 0.33752 0.34086 0.34575 0.35068 0.35384 0.35881 0.36221 0.36653 0.37429 0.38129 0.38357 0.38635 0.39120 0.39680 0.40253 0.40361 0.40925 0.41829 0.42365 0.42485 0.43260 0.43824 0.44490 0.44818 0.45226 0.46126 0.47482 0.48343 0.48628 0.50134 0.50786 0.52341 0.52918 0.53809 0.53971 0.54238 0.55371 0.55716 0.57101 0.57986 0.59166 0.60435 0.61377 0.61538 0.62552 0.63184 0.64298 0.66075 0.67098 0.68011 0.68670 0.70248 0.70934 0.71324 0.73706 0.75022 0.76565 0.78349 0.78610 0.79566 0.79744 0.84317 0.84790 0.85710 0.87286 0.87969 0.88653 0.89874 0.90812 0.91237 0.92749 0.94157 0.94677 0.95072 0.95862 0.98074 0.99949 1.00894 1.02194 1.03618 1.04240 1.04366 1.04709 1.05206 1.07076 1.07355 1.08994 1.09103 1.09751 1.11134 1.12131 1.13644 1.15120 1.15979 1.17712 1.20675 1.20944 1.21750 1.24720 1.26040 1.28042 1.29353 1.31537 1.35647 1.36932 1.38368 1.41906 1.43418 1.46479 1.63889 1.64774 1.69395 1.69698 1.80379 22.27115 22.35532 22.36086 22.38590 22.48875 22.53125 22.55482 22.56475 22.57890 22.58846 22.59825 22.60174 22.63266 22.64031 22.65713 22.69867 22.71354 22.72119 22.76226 22.77827 22.79791 41.49714 41.50182 41.50953 41.51365 41.57556 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 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 H H H -0.271062 -0.286087 -0.285724 -0.225133 -0.225515 -0.235602 0.363270 -0.385629 -0.502010 0.376426 0.194276 0.343722 -0.694970 -0.412257 -0.567511 -0.383115 -0.389643 0.372510 -0.359516 -0.331894 -0.411395 0.338320 0.265399 0.267500 -0.758096 -0.757667 0.219524 0.228872 0.226159 0.250813 0.239601 0.206168 0.222605 0.237727 0.278180 0.238721 0.229609 0.302621 0.302577 0.255408 0.259529 0.250735 0.250233 0.259082 0.251385 0.251855 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 25 26 O O O O O C C C C C C C C C C C C C C C C C C C C C -0.271062 -0.286087 -0.285724 -0.225133 -0.225515 -0.016078 0.363270 0.069402 -0.251197 0.376426 0.194276 0.343722 -0.026597 -0.174530 -0.289331 -0.144394 -0.160035 0.372510 -0.056895 -0.029317 -0.155986 0.338320 0.265399 0.267500 0.002401 0.004655 0.00000 -6.58960589e-01 1.07523608e+00 -1.55236423e-01 5.44306040e+02 -1.61239669e+01 2.23490069e+02 1.71357859e+00 -2.77327885e+01 1.39033391e+02 -76.5548 -65.8971 -8.0079 -2.7349 -2.5936 -0.0006 0.0007 0.0012 18.7163 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 -76.5433 -65.8970 18.4431 21.6330 26.9067 40.6877 42.9384 47.6498 60.9418 86.2063 100.0246 117.5035 120.8748 160.7896 166.3052 176.5411 206.2520 225.0692 231.4745 253.3664 278.1418 292.4103 327.4948 338.0296 368.6843 378.0329 409.7064 411.1172 423.5841 455.7250 485.7079 501.3455 516.0050 523.9717 537.2829 562.8477 565.2432 579.7275 614.7346 622.2493 626.7357 641.8551 674.9490 719.9197 725.5721 733.3187 737.3990 749.2967 782.5604 823.6829 832.1717 843.6526 852.8690 868.0135 877.5786 884.6563 890.2723 895.9428 925.6900 959.0734 964.4072 968.0531 980.8342 994.8396 997.8092 999.1387 1008.8957 1044.6904 1044.9490 1050.5746 1082.5244 1097.3585 1115.9523 1121.7565 1146.5394 1151.4217 1167.9804 1173.1867 1199.8918 1208.4996 1218.7750 1245.6217 1250.4775 1277.4425 1299.0129 1305.1157 1313.4529 1336.1670 1350.6580 1372.6096 1383.8746 1384.9197 1387.8058 1391.6649 1416.6852 1425.6141 1453.5198 1453.7152 1454.2873 1457.4347 1457.5430 1473.0098 1482.2547 1485.1695 1493.1091 1558.9952 1569.1145 1607.2243 1620.6823 1629.0100 1649.4387 1650.6346 2981.9287 2987.0741 3008.4546 3008.4837 3034.3272 3054.9993 3076.1538 3092.9933 3094.9219 3095.1262 3126.7819 3133.0066 3142.9671 3143.9701 3144.6464 3146.6560 3171.3178 3182.9501 3209.7093 3218.5620 1.0307 1.0468 5.3408 6.2285 6.2669 4.7322 4.0547 3.9741 4.2778 4.7640 2.4281 3.5838 3.9803 6.5236 3.5672 4.8797 1.6078 4.2762 3.0808 6.5481 4.3086 4.9383 5.4148 5.5839 4.1286 4.3745 3.5663 3.4977 4.5242 3.1235 4.4577 3.7777 4.2811 3.4118 4.4642 3.3911 3.3823 5.3582 4.3621 5.4274 5.0161 5.6713 6.6255 5.4530 3.4863 3.2762 3.6657 3.4529 2.7218 1.3465 1.3239 3.0132 1.9565 2.1954 1.6045 6.9728 2.6399 1.8113 3.2481 1.3905 1.3642 3.0816 1.3470 3.1045 1.9652 1.8937 2.2694 1.6005 1.6004 2.5642 1.9860 2.1345 2.1028 1.3569 1.6600 2.3360 3.6180 3.6868 2.8713 1.5244 1.6521 1.3106 1.7812 1.2288 2.5836 1.4630 1.7548 1.3845 2.0835 3.0580 1.2252 1.2207 1.2117 4.9033 3.7379 3.9753 1.0623 1.0622 1.0777 1.0456 1.0457 1.0556 2.7853 1.0584 2.7734 8.4762 6.8954 6.3663 7.3039 7.3422 11.0310 10.9825 1.0371 1.0600 1.0368 1.0367 1.0961 1.0900 1.0990 1.0999 1.0972 1.0972 1.0917 1.0911 1.0903 1.1010 1.1009 1.0874 1.0963 1.0927 1.0943 1.0941 0.0036 0.0027 0.0011 0.0017 0.0027 0.0046 0.0044 0.0053 0.0094 0.0209 0.0143 0.0292 0.0343 0.0994 0.0581 0.0896 0.0403 0.1276 0.0973 0.2477 0.1964 0.2488 0.3422 0.3759 0.3306 0.3683 0.3527 0.3483 0.4783 0.3822 0.6196 0.5594 0.6716 0.5519 0.7593 0.6330 0.6367 1.0610 0.9712 1.2381 1.1609 1.3766 1.7783 1.6652 1.0814 1.0380 1.1744 1.1422 0.9821 0.5382 0.5402 1.2636 0.8385 0.9746 0.7281 3.2152 1.2328 0.8566 1.6399 0.7536 0.7475 1.7014 0.7635 1.8103 1.1528 1.1138 1.3610 1.0291 1.0296 1.6675 1.3712 1.5144 1.5429 1.0060 1.2857 1.8247 2.9079 2.9897 2.4357 1.3117 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