Gaussian 09 GINC-KIMIK2069 CBGUSER 000267481 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 356.2463999999997 0 1 AuxInfo=1/0/N:19,20,15,17,16,18,11,13,12,14,23,24,26,27,22,21,25,8,9,28,10,7,6,5,3,4,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,26.1,27.1/rA:46OO1OO1NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1;s7;s7;s2s5s7;s8;s9;s8;s9;s11;s12;s13;s14;s15s17;s16s18;;s6s21;s21;s21;;s23s25;s24s25;s3s4s25;s11;s12;s13;s14;s1;s15;s16;s17;s18;s5;s19;s20;s22;s23;s24;s26;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28401.inp" -scrdir="/scratch/" chk=000267481.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 000267481 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 4 5 5 5 6 7 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 21 22 23 23 24 24 25 25 25 26 27 7 33 10 28 46 28 6 10 38 22 8 9 10 11 13 12 14 15 29 16 30 17 31 18 32 19 34 20 35 19 36 20 37 39 40 22 23 24 41 26 42 27 43 26 27 28 44 45 1.4476 0.9851 1.2068 1.3825 0.9947 1.2105 1.3647 1.4192 1.0365 1.3069 1.5192 1.5173 1.5674 1.4031 1.4 1.4073 1.3982 1.3963 1.093 1.3945 1.0916 1.3981 1.0918 1.3999 1.0963 1.3996 1.0893 1.4005 1.089 1.3981 1.0888 1.3963 1.0898 1.089 1.0892 1.4778 1.4084 1.406 1.1 1.3936 1.0889 1.3939 1.0949 1.4039 1.405 1.4755 1.0939 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|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 7 28 6 6 10 5 1 1 1 8 8 9 7 7 11 7 7 12 2 2 5 8 8 15 9 9 16 8 8 17 9 9 18 11 11 19 12 12 20 13 13 19 14 14 20 15 15 17 16 16 18 22 22 23 6 6 21 21 21 26 21 21 27 26 26 27 23 23 25 24 24 25 3 3 4 1 3 5 5 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 33 46 10 38 38 22 8 9 10 9 10 10 11 13 13 12 14 14 5 7 7 15 29 29 16 30 30 17 31 31 18 32 32 19 34 34 20 35 35 19 36 36 20 37 37 17 39 39 18 40 40 23 24 24 21 41 41 26 42 42 27 43 43 27 28 28 25 44 44 25 45 45 4 25 25 110.5441 111.9786 118.5327 122.4324 119.0068 119.2832 106.916 109.2651 106.1826 111.4485 107.73 114.8854 119.1706 120.5634 120.2628 117.0007 123.4287 119.564 124.3536 123.7647 111.8509 119.695 120.0361 120.268 120.2621 119.6211 120.1124 119.7278 119.7802 120.492 119.9772 120.8776 119.1422 120.1562 119.7998 120.0439 120.0156 119.9837 119.9994 120.1464 119.8102 120.0434 120.3614 119.5161 120.1222 120.0117 119.9471 120.0412 119.809 120.0112 120.1789 118.308 121.931 119.7609 118.6363 126.0419 115.3218 120.1284 120.3301 119.5415 120.1329 119.7812 120.0858 120.1981 121.4271 118.3748 119.8834 120.579 119.5376 119.8963 120.4778 119.626 118.7751 111.6274 129.5975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 33 33 33 46 46 10 38 6 6 38 38 5 5 1 1 9 9 10 10 1 1 8 8 10 10 1 1 8 8 9 9 7 7 13 13 7 7 11 11 7 7 14 14 7 7 12 12 8 8 29 29 9 9 30 30 8 8 31 31 9 9 32 32 11 11 34 34 12 12 35 35 13 13 36 36 14 14 37 37 23 23 24 24 22 22 24 24 22 22 23 23 21 21 42 42 21 21 43 43 27 27 28 28 26 26 28 28 26 26 27 27 1 1 1 3 3 5 5 5 5 5 5 6 6 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 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 7 7 7 28 28 6 6 10 10 10 10 22 22 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 28 28 28 28 8 9 10 4 25 22 22 2 7 2 7 21 41 11 13 11 13 11 13 12 14 12 14 12 14 2 5 2 5 2 5 15 29 15 29 17 31 17 31 16 30 16 30 18 32 18 32 19 34 19 34 20 35 20 35 19 36 19 36 20 37 20 37 17 39 17 39 18 40 18 40 15 39 15 39 16 40 16 40 6 41 6 41 26 42 26 42 27 43 27 43 25 44 25 44 25 45 25 45 23 44 23 44 24 45 24 45 3 4 3 4 -149.2944 -28.5525 95.8904 -0.0223 179.9864 -177.7742 0.2752 1.7865 179.83 -176.331 1.7124 -179.5387 0.4537 -172.6876 7.9572 67.9714 -111.3837 -58.9177 121.7271 -48.3919 132.5438 69.5437 -109.5207 -167.5735 13.3622 -163.128 18.815 82.6129 -95.4441 -42.2421 139.701 -179.3971 0.944 -0.0399 -179.6988 179.4075 -0.6266 0.0593 -179.9747 179.7262 -1.0357 -1.1716 178.0665 -179.8491 0.7836 1.1093 -178.2579 0.0226 -179.9128 179.6807 -0.2547 0.4592 -179.9641 -178.7751 0.8015 -0.0616 179.9549 179.9727 -0.0108 -0.342 179.8555 179.0362 -0.7662 -0.025 -179.984 179.9103 -0.0488 0.3155 179.9746 -179.2611 0.398 0.0445 -179.9965 -179.972 -0.013 -0.3758 179.9657 179.4254 -0.2331 175.6774 -4.3158 -4.4444 175.5625 179.9252 -0.1145 0.0443 -179.9954 -179.9185 0.1346 -0.042 -179.9889 -0.0248 179.9821 -179.9854 0.0214 0.0204 -179.9892 179.9671 -0.0426 0.003 179.9962 -179.9917 0.0015 -0.0008 -179.9912 179.9941 0.0036 0.0365 -179.9536 -179.9583 0.0517 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 276 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= 20910 NPrTT= 108522 LenC2= 15665 LenP2D= 48117. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 6.44D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00227 0.00447 0.00680 0.01013 0.01089 0.01500 0.01509 0.01582 0.01695 0.01762 0.01767 0.01923 0.01987 0.02006 0.02049 0.02058 0.02063 0.02081 0.02087 0.02088 0.02093 0.02099 0.02101 0.02102 0.02107 0.02109 0.02111 0.02114 0.02116 0.02117 0.02119 0.02120 0.02131 0.02132 0.02140 0.02383 0.02785 0.03607 0.04157 0.06101 0.07011 0.08956 0.09627 0.14887 0.15198 0.15884 0.15967 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16003 0.16004 0.16014 0.16017 0.16039 0.16187 0.18029 0.20119 0.20669 0.21960 0.21987 0.22004 0.22011 0.22022 0.22129 0.22721 0.23075 0.23682 0.23731 0.24036 0.24590 0.24918 0.25009 0.25030 0.25194 0.25722 0.26966 0.29165 0.29557 0.32134 0.32630 0.33663 0.34102 0.34251 0.34304 0.34378 0.34464 0.34500 0.34642 0.34830 0.34850 0.34895 0.34916 0.34926 0.34937 0.34950 0.34967 0.35759 0.36325 0.41016 0.41300 0.41594 0.41677 0.41698 0.41984 0.42121 0.42590 0.44584 0.44660 0.45317 0.45413 0.45572 0.45645 0.45808 0.45899 0.46227 0.46490 0.46583 0.47884 0.48313 0.49115 0.50738 0.51863 0.64596 0.85010 0.99395 RFO step: Lambda=-6.39068341D-08. 1 2 0.00109446 0.00000082 0.00000060 0.00000011 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 2.83489 1.86968 2.37353 2.65942 1.87930 2.37294 2.60474 2.63490 1.95760 2.49211 2.91503 2.90442 2.96023 2.68068 2.67264 2.68502 2.67871 2.66612 2.06935 2.66661 2.07138 2.67261 2.06657 2.66936 2.06780 2.67461 2.07047 2.67271 2.07022 2.66987 2.07111 2.67126 2.07012 2.07087 2.07043 2.77117 2.69016 2.69632 2.09548 2.65804 2.07290 2.64963 2.06758 2.68113 2.68993 2.80495 2.06582 2.06897 1.88925 1.89273 2.11244 2.15633 2.01441 2.04052 1.90083 1.88489 1.86841 1.97439 1.87427 1.95769 2.08616 2.10991 2.08695 2.06451 2.13681 2.07834 2.18917 2.13544 1.95811 2.09625 2.08597 2.10084 2.10445 2.08478 2.09377 2.09713 2.07704 2.10901 2.09885 2.09671 2.08727 2.09994 2.08795 2.09529 2.09531 2.09122 2.09661 2.09902 2.08869 2.09547 2.10144 2.08795 2.09379 2.08704 2.09776 2.09837 2.08795 2.09801 2.09718 2.08070 2.12262 2.07987 2.10502 2.13720 2.04096 2.10654 2.08653 2.09011 2.09735 2.06884 2.11699 2.09085 2.12777 2.06457 2.09110 2.11115 2.08093 2.10067 2.11406 2.06846 2.11733 1.96647 2.19938 -1.99810 0.15239 2.26372 -0.00111 3.14070 -3.13603 0.01145 -0.03979 3.06969 3.09637 -0.07733 3.13806 -0.00014 3.09199 -0.06954 0.99598 -2.16555 -1.17361 1.94805 -1.35007 1.70052 0.75502 -2.47758 2.87838 -0.35423 -3.01312 0.15944 1.23110 -1.87952 -0.94860 2.22397 3.12891 0.00366 0.00699 -3.11826 -3.13100 0.01342 -0.00935 3.13506 3.04524 -0.11699 -0.00847 3.11249 -3.04631 0.12384 0.00358 -3.10946 -0.00048 -3.13910 3.12463 -0.01398 0.00596 3.13771 -3.11490 0.01685 0.00522 -3.13882 -3.13925 -0.00011 0.00381 -3.13117 3.11701 -0.01797 -0.00368 3.14127 3.13492 -0.00331 0.00151 3.13342 -3.13021 0.00170 0.00132 3.13955 -3.13781 0.00042 -0.00638 -3.13830 3.12858 -0.00334 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0.00000 0.00001 -0.00004 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00007 -0.00001 -0.00008 -0.00002 0.00018 0.00006 -0.00011 0.00006 0.00003 0.00003 -0.00007 0.00002 0.00007 0.00002 -0.00012 -0.00019 0.00024 0.00002 0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00004 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00003 0.00000 -0.00001 -0.00001 -0.00003 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00013 -0.00007 0.00000 0.00007 -0.00007 0.00004 0.00025 0.00005 -0.00051 0.00018 -0.00018 0.00018 -0.00002 0.00008 -0.00006 0.00005 -0.00001 -0.00004 0.00018 0.00009 -0.00027 0.00004 0.00003 -0.00006 0.00002 -0.00004 0.00002 0.00003 -0.00002 -0.00002 0.00003 -0.00006 0.00004 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00003 0.00003 -0.00001 -0.00002 0.00003 -0.00007 0.00004 0.00002 -0.00005 0.00003 0.00001 -0.00001 0.00001 0.00003 -0.00001 -0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00005 0.00001 0.00004 0.00247 0.00287 0.00282 0.00006 -0.00003 -0.00003 0.00024 -0.00028 -0.00019 -0.00052 -0.00044 0.00007 -0.00010 -0.00080 -0.00080 -0.00114 -0.00115 -0.00137 -0.00137 -0.00067 -0.00073 -0.00021 -0.00027 -0.00017 -0.00023 0.00041 0.00033 0.00047 0.00039 0.00025 0.00017 -0.00007 -0.00011 -0.00006 -0.00011 0.00006 0.00002 0.00006 0.00002 -0.00005 -0.00010 0.00001 -0.00004 0.00001 0.00009 -0.00005 0.00003 0.00002 -0.00001 0.00007 0.00004 0.00003 0.00002 0.00008 0.00007 0.00000 -0.00002 0.00004 0.00002 0.00004 0.00001 -0.00003 -0.00007 0.00004 0.00004 0.00006 0.00006 -0.00003 -0.00001 -0.00003 0.00000 -0.00005 -0.00005 -0.00003 -0.00002 0.00000 -0.00003 0.00003 0.00001 0.00002 0.00018 -0.00001 0.00015 -0.00004 -0.00001 -0.00001 0.00002 0.00004 0.00005 0.00001 0.00002 0.00000 -0.00001 -0.00002 -0.00004 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00010 -0.00001 -0.00010 2.83507 1.86974 2.37342 2.65949 1.87933 2.37296 2.60467 2.63492 1.95767 2.49212 2.91491 2.90423 2.96048 2.68070 2.67266 2.68502 2.67871 2.66610 2.06934 2.66658 2.07140 2.67261 2.06658 2.66935 2.06779 2.67461 2.07046 2.67273 2.07022 2.66985 2.07111 2.67123 2.07013 2.07086 2.07043 2.77114 2.69016 2.69634 2.09549 2.65803 2.07290 2.64964 2.06758 2.68111 2.68991 2.80494 2.06582 2.06897 1.88912 1.89266 2.11244 2.15639 2.01434 2.04056 1.90108 1.88493 1.86789 1.97457 1.87409 1.95787 2.08613 2.10999 2.08689 2.06456 2.13680 2.07830 2.18935 2.13554 1.95784 2.09629 2.08600 2.10078 2.10447 2.08473 2.09379 2.09716 2.07702 2.10899 2.09887 2.09665 2.08731 2.09994 2.08795 2.09529 2.09531 2.09124 2.09659 2.09903 2.08869 2.09546 2.10143 2.08793 2.09381 2.08702 2.09778 2.09837 2.08794 2.09799 2.09722 2.08073 2.12261 2.07985 2.10506 2.13712 2.04100 2.10657 2.08648 2.09014 2.09735 2.06883 2.11700 2.09088 2.12775 2.06455 2.09108 2.11118 2.08093 2.10065 2.11406 2.06847 2.11728 1.96648 2.19943 -1.99563 0.15526 2.26654 -0.00105 3.14067 -3.13606 0.01169 -0.04006 3.06950 3.09585 -0.07777 3.13813 -0.00024 3.09119 -0.07034 0.99484 -2.16669 -1.17497 1.94668 -1.35073 1.69979 0.75481 -2.47785 2.87821 -0.35446 -3.01271 0.15977 1.23157 -1.87913 -0.94835 2.22414 3.12885 0.00354 0.00693 -3.11838 -3.13094 0.01344 -0.00930 3.13508 3.04519 -0.11708 -0.00846 3.11246 -3.04629 0.12393 0.00353 -3.10943 -0.00046 -3.13911 3.12470 -0.01394 0.00598 3.13773 -3.11482 0.01692 0.00522 -3.13885 -3.13921 -0.00009 0.00386 -3.13116 3.11697 -0.01804 -0.00365 3.14131 3.13498 -0.00325 0.00147 3.13341 -3.13024 0.00170 0.00127 3.13950 -3.13783 0.00040 -0.00638 -3.13833 3.12861 -0.00334 3.13284 -0.01181 -0.01064 3.12790 3.14025 -0.00086 0.00050 -3.14060 -3.13965 -0.00017 0.00005 3.13954 -0.00061 3.14143 3.14049 -0.00065 -0.00048 3.14018 -3.13991 0.00075 0.00018 3.14133 -3.14101 0.00014 0.00037 -3.14032 3.14157 0.00089 -0.00133 3.14040 3.14065 -0.00080 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000012 0.007319 0.001094 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.490276e-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 R47 R48 1 1 2 3 3 4 5 5 5 6 7 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 21 22 23 23 24 24 25 25 25 26 27 7 33 10 28 46 28 6 10 38 22 8 9 10 11 13 12 14 15 29 16 30 17 31 18 32 19 34 20 35 19 36 20 37 39 40 22 23 24 41 26 42 27 43 26 27 28 44 45 1.5002 0.9894 1.256 1.4073 0.9945 1.2557 1.3784 1.3943 1.0359 1.3188 1.5426 1.537 1.5665 1.4186 1.4143 1.4209 1.4175 1.4108 1.0951 1.4111 1.0961 1.4143 1.0936 1.4126 1.0942 1.4153 1.0956 1.4143 1.0955 1.4128 1.096 1.4136 1.0955 1.0959 1.0956 1.4664 1.4236 1.4268 1.1089 1.4066 1.0969 1.4021 1.0941 1.4188 1.4234 1.4843 1.0932 1.0949 -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 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 7 28 6 6 10 5 1 1 1 8 8 9 7 7 11 7 7 12 2 2 5 8 8 15 9 9 16 8 8 17 9 9 18 11 11 19 12 12 20 13 13 19 14 14 20 15 15 17 16 16 18 22 22 23 6 6 21 21 21 26 21 21 27 26 26 27 23 23 25 24 24 25 3 3 4 1 3 5 5 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 33 46 10 38 38 22 8 9 10 9 10 10 11 13 13 12 14 14 5 7 7 15 29 29 16 30 30 17 31 31 18 32 32 19 34 34 20 35 35 19 36 36 20 37 37 17 39 39 18 40 40 23 24 24 21 41 41 26 42 42 27 43 43 27 28 28 25 44 44 25 45 45 4 25 25 108.246 108.4454 121.0337 123.5485 115.417 116.9131 108.9094 107.9961 107.0517 113.1243 107.3878 112.1672 119.5279 120.8888 119.5735 118.2879 122.4302 119.0801 125.4302 122.3519 112.1915 120.1064 119.5175 120.3694 120.5763 119.4489 119.9643 120.1569 119.0055 120.8374 120.2551 120.1328 119.592 120.3174 119.6308 120.0515 120.0523 119.8182 120.1271 120.2649 119.6732 120.0618 120.4034 119.6305 119.9651 119.5789 120.193 120.2278 119.6308 120.2072 120.1598 119.2152 121.617 119.1676 120.609 122.4523 116.9384 120.696 119.5492 119.7547 120.1691 118.536 121.2947 119.7966 121.912 118.2914 119.8112 120.9601 119.2287 120.3594 121.1267 118.5139 121.314 112.6705 126.0154 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 33 33 33 46 46 10 38 6 6 38 38 5 5 1 1 9 9 10 10 1 1 8 8 10 10 1 1 8 8 9 9 7 7 13 13 7 7 11 11 7 7 14 14 7 7 12 12 8 8 29 29 9 9 30 30 8 8 31 31 9 9 32 32 11 11 34 34 12 12 35 35 13 13 36 36 14 14 37 37 23 23 24 24 22 22 24 24 22 22 23 23 21 21 42 42 21 21 43 43 27 27 28 28 26 26 28 28 26 26 27 1 1 1 3 3 5 5 5 5 5 5 6 6 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 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 7 7 7 28 28 6 6 10 10 10 10 22 22 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 28 28 28 8 9 10 4 25 22 22 2 7 2 7 21 41 11 13 11 13 11 13 12 14 12 14 12 14 2 5 2 5 2 5 15 29 15 29 17 31 17 31 16 30 16 30 18 32 18 32 19 34 19 34 20 35 20 35 19 36 19 36 20 37 20 37 17 39 17 39 18 40 18 40 15 39 15 39 16 40 16 40 6 41 6 41 26 42 26 42 27 43 27 43 25 44 25 44 25 45 25 45 23 44 23 44 24 45 24 45 3 4 3 -114.4825 8.7311 129.7016 -0.0634 179.9491 -179.6815 0.6558 -2.2795 175.8806 177.4092 -4.4307 179.7974 -0.0082 177.1578 -3.9845 57.0655 -124.0767 -67.2428 111.615 -77.3531 97.4325 43.2596 -141.9549 164.9188 -20.2956 -172.6392 9.1354 70.5367 -107.6887 -54.3505 127.4241 179.2736 0.2096 0.4006 -178.6633 -179.393 0.7687 -0.5358 179.626 174.4792 -6.7029 -0.4852 178.3327 -174.5405 7.0955 0.2053 -178.1587 -0.0276 -179.8571 179.0282 -0.8012 0.3413 179.7773 -178.4706 0.9655 0.2992 -179.8414 -179.8655 -0.0062 0.2184 -179.4026 178.5913 -1.0298 -0.2111 179.9816 179.6176 -0.1897 0.0862 179.5317 -179.3481 0.0974 0.0757 179.8829 -179.7831 0.0242 -0.3655 -179.8113 179.2543 -0.1915 179.4973 -0.6868 -0.6093 179.2066 179.9252 -0.0483 0.0292 -179.9444 -179.8914 -0.0124 0.0021 179.881 -0.0353 179.9915 179.9382 -0.035 -0.0269 179.9201 -179.9024 0.0445 0.0104 179.984 -179.9665 0.0071 0.0208 -179.9275 179.9984 0.0501 -0.0761 179.9372 179.9468 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 356.2463999999997 AuxInfo=1/0/N:19,20,15,17,16,18,11,13,12,14,23,24,26,27,22,21,25,8,9,28,10,7,6,5,3,4,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,26.1,27.1/rA:46OO1OO1NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1;s7;s7;s2s5s7;s8;s9;s8;s9;s11;s12;s13;s14;s15s17;s16s18;;s6s21;s21;s21;;s23s25;s24s25;s3s4s25;s11;s12;s13;s14;s1;s15;s16;s17;s18;s5;s19;s20;s22;s23;s24;s26;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.547807 0.000000 10.979667 9.664145 0.000000 11.015995 9.020598 2.233336 0.000000 2.539012 2.324595 8.629857 8.525666 0.000000 3.884264 2.759796 7.331778 7.161571 1.364727 0.000000 1.447609 2.452731 11.081692 10.835390 2.475283 3.753530 0.000000 2.383970 3.165667 11.651381 11.402198 3.276543 4.470484 1.519191 0.000000 2.418119 3.021864 12.156190 11.772380 3.724410 4.889156 1.517333 2.509192 0.000000 2.411875 1.206825 9.686395 9.319039 1.419250 2.393135 1.567425 2.493004 2.600139 0.000000 3.697542 3.161935 11.939075 11.462866 4.011581 4.962413 2.520796 1.403070 3.131058 3.004300 0.000000 2.846309 4.415402 13.347924 13.075159 4.821111 6.080950 2.494365 3.112257 1.407338 3.873697 3.863940 0.000000 2.664380 4.442149 12.131220 12.099666 3.966119 5.185603 2.535898 1.399965 3.528495 3.593100 2.430708 3.690309 0.000000 3.609973 2.855432 12.165361 11.555191 4.246062 5.147108 2.568018 3.542161 1.398188 2.973329 3.729620 2.424307 4.753183 0.000000 4.797937 4.435571 12.676789 12.213418 5.138356 6.011272 3.806173 2.420562 4.408893 4.301638 1.396263 4.906099 2.800294 5.030904 0.000000 4.174082 5.364453 14.426696 14.060166 6.047336 7.237404 3.790674 4.395122 2.429634 5.020578 4.919748 1.394460 4.991931 2.800078 5.887685 0.000000 4.059600 5.421274 12.857946 12.811724 5.104208 6.197222 3.817583 2.419862 4.700069 4.731591 2.800355 4.772473 1.398096 5.829375 2.423043 5.949369 0.000000 4.728707 4.179710 13.346203 12.665377 5.603437 6.477342 3.840682 4.710031 2.422927 4.367060 4.815970 2.792148 5.821944 1.399889 5.992699 2.419733 6.826363 0.000000 4.943580 5.420065 13.119258 12.866785 5.603205 6.560392 4.313529 2.794454 5.058745 5.019436 2.423224 5.291801 2.423350 5.945834 1.399636 6.345853 1.398088 6.900856 0.000000 4.958090 5.271003 14.426730 13.871862 6.377841 7.409140 4.319956 5.060681 2.804277 5.221454 5.327489 2.420668 5.925733 2.425964 6.375512 1.400466 6.883132 1.396295 7.081847 0.000000 6.041561 4.989001 4.973924 5.118177 3.658318 2.396436 6.120543 6.741558 7.260752 4.787274 7.179253 8.420826 7.272742 7.448737 8.064562 9.564099 8.148442 8.725748 8.513612 9.701234 0.000000 4.592769 4.064182 6.406501 6.580668 2.305480 1.306899 4.777382 5.421042 5.990829 3.589850 6.023142 7.075975 5.891979 6.356378 6.960482 8.272234 6.848564 7.670524 7.333287 8.534890 1.477764 0.000000 6.972682 6.346298 4.112005 4.847382 4.782572 3.656977 7.253832 7.847806 8.438638 6.033507 8.382014 9.514440 8.211021 8.715771 9.203578 10.682618 9.049363 9.983189 9.515386 10.895853 1.408390 2.478158 0.000000 6.725354 4.886112 4.787049 4.321559 4.213673 2.849564 6.522455 7.135301 7.526648 5.028559 7.333064 8.804989 7.867010 7.474246 8.221300 9.861084 8.700205 8.699316 8.863581 9.815167 1.406039 2.521629 2.434425 0.000000 8.821294 7.303939 2.364733 2.432981 6.391128 5.056247 8.806894 9.394586 9.856189 7.370485 9.646175 11.085418 9.975966 9.838921 10.443664 12.156095 10.748735 11.037239 10.969539 12.135085 2.799975 4.277240 2.421263 2.422585 0.000000 8.318086 7.378779 2.718443 3.662635 6.045753 4.821705 8.519678 9.105162 9.660696 7.214057 9.535464 10.788928 9.520401 9.825287 10.326205 11.922455 10.313026 11.063686 10.694292 12.048899 2.428153 3.764346 1.393575 2.805854 1.403897 0.000000 8.111933 6.167784 3.659776 2.930514 5.606441 4.241884 7.906227 8.498683 8.875109 6.397178 8.627771 10.168779 9.225381 8.742606 9.461085 11.192277 10.008083 9.920487 10.118672 11.081149 2.426410 3.792978 2.804916 1.393856 1.404961 2.434967 0.000000 10.287375 8.624060 1.382473 1.210529 7.844495 6.498314 10.238462 10.813905 11.252271 8.774483 10.997681 12.504351 11.414827 11.160021 11.759712 13.544581 12.150133 12.320530 12.314496 13.460820 4.275112 5.752593 3.782948 3.758745 1.475496 2.511608 2.474137 0.000000 4.099336 2.579950 11.736872 11.078745 4.051280 4.841606 2.717446 2.167605 3.042866 2.834551 1.093008 4.016143 3.420313 3.213916 2.163953 4.910202 3.893350 4.280621 3.415368 5.024346 7.064539 6.025794 8.358553 7.027441 9.402548 9.435826 8.279546 10.707854 0.000000 2.607089 4.948969 13.511140 13.393906 4.931012 6.268950 2.666462 2.993475 2.165838 4.200414 3.975648 1.091611 3.138418 3.411562 4.846583 2.159516 4.190974 3.883583 4.937615 3.411104 8.554002 7.137081 9.554598 9.084639 11.297171 10.881248 10.471049 12.746541 4.402279 0.000000 2.259713 4.893153 12.084953 12.225600 3.971110 5.241850 2.738587 2.161068 3.731523 3.863574 3.417932 3.708173 1.091791 5.070873 3.892065 5.031601 2.166968 6.105664 3.415624 6.093940 7.234717 5.792688 8.054022 7.989901 9.997990 9.411613 9.356897 11.460140 4.318524 2.958577 0.000000 3.970178 2.101735 11.365115 10.630012 3.903221 4.565276 2.815612 3.775053 2.174866 2.611907 3.764317 3.425810 5.106819 1.096278 5.090819 3.896099 6.148533 2.157827 6.143274 3.412076 6.779949 5.829665 8.104137 6.647111 9.025889 9.129675 7.864751 10.301389 3.031631 4.327374 5.506086 0.000000 0.985069 3.930500 11.238140 11.287191 3.036469 4.286922 2.016625 3.203999 2.417339 2.894023 4.451893 2.665360 3.536786 3.493460 5.617813 3.820316 4.928307 4.438087 5.814717 4.572879 6.373302 4.967249 7.270882 7.052300 9.107817 8.599097 8.415151 10.559728 4.722654 2.547291 3.047234 3.965282 0.000000 5.783836 4.887748 13.045554 12.428454 5.898281 6.630619 4.675542 3.407977 5.138122 4.991792 2.155910 5.690425 3.889618 5.532826 1.089325 6.534889 3.410335 6.398892 2.161548 6.859297 8.601761 7.617178 9.780398 8.604445 10.817122 10.820170 9.770000 12.067430 2.488555 5.748001 4.981388 5.486043 6.573552 0.000000 4.835236 6.405385 15.356702 15.064415 6.930552 8.167360 4.650214 5.114348 3.416476 5.984027 5.691555 2.156021 5.479715 3.889098 6.516609 1.089048 6.334375 3.406954 6.807481 2.161591 10.475932 9.143273 11.543308 10.844471 13.110418 12.813311 12.187530 14.514284 5.801624 2.486409 5.420461 4.985062 4.448317 7.180207 0.000000 4.670285 6.416102 13.357462 13.457544 5.844920 6.928231 4.691218 3.406328 5.577335 5.640954 3.889122 5.483333 2.157208 6.784109 3.410057 6.632248 1.088767 7.742027 2.159687 7.681374 8.741274 7.434457 9.521096 9.404892 11.336408 10.797963 10.695724 12.737080 4.982115 4.742120 2.493350 7.157614 5.501485 4.310043 6.882682 0.000000 5.670088 4.568698 13.501517 12.667625 6.227974 6.935394 4.721093 5.590299 3.407172 4.985991 5.530783 3.881921 6.782163 2.156517 6.684827 3.409155 7.750319 1.089795 7.709150 2.159765 9.076202 8.152465 10.365035 8.896317 11.206805 11.355450 10.032569 12.417592 4.832301 4.973305 7.117959 2.470711 5.371267 6.958937 4.309567 8.704483 0.000000 2.068560 3.223636 8.969823 9.100643 1.036489 2.110454 2.564778 3.274812 3.901664 2.124907 4.285387 4.754170 3.612115 4.696444 5.317160 6.049971 4.794076 6.007782 5.531446 6.586499 4.045113 2.573531 4.945553 4.862563 6.843687 6.295672 6.230712 8.317591 4.557209 4.647977 3.364811 4.567944 2.621197 6.199163 6.820169 5.386756 6.750675 0.000000 5.998185 6.414432 13.802257 13.550697 6.608613 7.499834 5.402475 3.883414 6.110585 6.067750 3.408883 6.274750 3.409949 6.961905 2.160214 7.257196 2.159824 7.858945 1.088960 7.996678 9.340197 8.216234 10.298018 9.672618 11.706785 11.438995 10.879343 13.014964 4.313417 5.883980 4.315601 7.149786 6.871480 2.488631 7.644693 2.488343 8.639423 6.524506 0.000000 6.007943 6.266148 15.354796 14.749273 7.437660 8.435546 5.408969 6.112531 3.893454 6.281943 6.313078 3.407267 6.940534 3.413225 7.290458 2.161828 7.839781 2.159859 7.997600 1.089182 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5.029208 7.745217 4.346239 9.210412 0.000000 1.951382 3.228917 9.031504 9.115968 1.035916 2.133363 2.486168 3.448179 3.681805 2.063291 4.571618 4.792895 3.786227 4.134550 5.681388 5.977018 5.075888 5.464663 5.898281 6.262734 4.031808 2.566917 4.924246 4.894885 6.870295 6.293838 6.264355 8.353536 4.816471 4.965692 3.402992 3.786284 2.729839 6.594109 6.872446 5.648062 6.069071 0.000000 6.139374 6.279238 14.113961 13.679635 6.842529 7.687612 5.475136 3.932720 6.243252 6.114092 3.444239 6.075896 3.445281 7.482937 2.182695 7.192002 2.180806 8.410894 1.095858 8.290141 9.611524 8.531534 10.628595 9.869750 11.954938 11.750115 11.062807 13.244701 4.351139 5.281930 4.355307 7.868833 6.694756 2.515144 7.365737 2.513547 9.385266 6.924459 0.000000 6.022346 6.369065 15.279771 14.806949 7.264426 8.306534 5.470360 6.260445 3.937788 6.286159 6.363538 3.441251 7.264706 3.444768 7.430389 2.181749 8.214922 2.180550 8.292760 1.095626 10.500493 9.286854 11.594134 10.776633 13.019392 12.799711 12.058914 14.370306 5.868947 4.346656 7.481595 4.342569 5.399840 7.774118 2.515440 9.068437 2.511184 7.310241 9.192321 0.000000 4.223004 4.763130 6.856499 7.287220 2.554595 2.130295 4.798735 5.612140 5.945385 3.948074 6.610918 7.121082 5.764327 6.128243 7.587223 8.244435 6.867600 7.406274 7.706829 8.372792 2.203049 1.108882 2.675740 3.498094 4.894300 4.080090 4.654307 6.360447 6.816390 7.314678 5.289029 5.504440 4.892997 8.439431 9.167834 7.261916 7.795010 2.352882 8.630611 9.371574 0.000000 6.605187 6.848950 4.825731 5.846829 4.863766 4.014620 7.197806 7.949350 8.315151 6.227130 8.875444 9.516431 8.011190 8.364265 9.760206 10.601135 8.987045 9.583401 9.817275 10.634594 2.184041 2.700010 1.096931 3.451949 3.438459 2.170982 3.922367 4.705753 9.056192 9.721825 7.502761 7.623877 7.224186 10.559739 11.537869 9.260109 9.830820 4.762889 10.654406 11.591547 2.410196 0.000000 6.427122 4.261232 5.844257 4.990092 3.881371 2.557603 6.045650 6.671001 6.944575 4.511334 6.940840 8.327838 7.352803 6.708556 7.836624 9.327602 8.207214 7.916220 8.432536 9.149889 2.173585 2.733438 3.441773 1.094118 3.451799 3.931117 2.181007 4.676163 6.692836 8.728859 7.438707 5.751714 7.179922 8.273024 10.369832 8.890550 8.018029 4.688312 9.257439 10.083911 3.828479 4.345132 0.000000 8.990305 8.598047 2.409059 4.009300 6.970477 5.843328 9.406391 10.109607 10.489335 8.235012 10.864499 11.770585 10.245628 10.390530 11.686863 12.826057 11.119095 11.575601 11.811914 12.740117 3.455267 4.672140 2.180725 3.930291 2.173184 1.093187 3.445013 2.754275 10.944958 12.031241 9.840954 9.521598 9.635884 12.369238 13.809851 11.401808 11.683886 7.079416 12.580012 13.666733 4.772166 2.513391 5.024253 0.000000 8.877758 6.742511 4.055433 2.571364 6.341134 4.972091 8.576694 9.158577 9.460713 7.047487 9.372130 10.853387 9.757807 9.131655 10.156575 11.816837 10.517022 10.259183 10.708161 11.551302 3.452873 4.701739 3.919995 2.179856 2.170908 3.440773 1.094853 2.671962 9.109027 11.264985 9.809145 8.120979 9.620345 10.506186 12.871791 11.120672 10.226319 7.044808 11.440026 12.435294 5.631811 5.016920 2.536422 4.333880 0.000000 11.948375 10.796019 0.994485 2.378112 9.661897 8.357600 12.110432 12.749732 13.124349 10.746437 13.261649 14.483561 13.024699 12.866298 14.009559 15.493064 13.790061 13.995583 14.268004 15.269997 6.002967 7.443148 5.174653 5.687723 3.257734 3.768575 4.447872 1.963454 13.196588 14.816976 12.782421 11.884193 12.634072 14.515553 16.528030 14.138501 13.954179 9.998016 14.958082 16.153838 7.842921 5.816888 6.619704 3.373467 4.593117 0.000000 0.3387676 0.0608608 0.0559865 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= 290 290 290 290 292 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= 20910 NPrTT= 108522 LenC2= 15561 LenP2D= 47773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 6.99D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 289 290 290 292 292 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1257.40954682262 -1257.29667177060 0.112875052019 -1257.74529668757 -0.448624916971 -1257.78142252739 -0.036125839822 -1257.89522977209 -0.113807244696 -1257.90339700886 -0.008167236771 -1257.90437826532 -0.000981256462 -1257.90455349495 -0.000175229629 -1257.90457961102 -0.000026116066 -1257.90477942958 -0.000199818562 -1257.90478760015 -0.000008170570 -1257.90478389765 0.000003702494 -1257.90478853423 -0.000004636573 -1257.90478865343 -0.000000119207 -1257.90478865761 -0.000000004172 -1257.90478865781 -0.000000000203 -1257.90478865779 0.000000000020 -1257.90478866 17 1.253087704352e+03 -7.553856027194e+03 2.733419303349e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322002 IEndB= 322002 NGot= 402653184 MDV= 402447995 LenX= 402447995 LenY= 402347698 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. 1.17784307e+00 -5.24177297e-01 1.86705569e+00 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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000155922 -0.003162906 0.025873324 -0.016500668 0.002655953 -0.069108536 -0.012073411 0.002682432 0.028807940 -0.012499114 -0.000199458 -0.071228677 0.006864775 -0.000201688 0.000452654 0.001785340 0.000404471 -0.005819283 -0.012792563 0.001894767 -0.002110363 -0.001857439 -0.001992371 -0.001548484 -0.004494226 0.003860930 -0.001237290 0.010614174 -0.000013051 0.066798872 -0.002437940 -0.003348227 -0.008270681 0.001769703 0.003590426 0.008604778 -0.001067589 -0.003648245 0.010205237 -0.010980549 -0.000813988 -0.012659477 0.001189639 0.003975868 -0.008796465 0.007863513 -0.003055371 0.004547258 0.003370177 0.004194087 0.006873553 -0.001730263 -0.003787933 -0.007549222 0.005524644 0.010251582 -0.000013584 0.007414177 -0.008349692 -0.003790936 0.017938863 -0.002070204 0.010956638 -0.015861398 0.002108310 -0.005399953 -0.001307312 0.000823010 0.004269552 0.004625340 -0.001511249 -0.014846590 -0.007647587 0.000938814 -0.004871807 -0.007918593 0.001489981 0.011159746 0.002593611 -0.000870652 -0.010241192 0.009943770 -0.000091203 0.047138316 -0.000534840 -0.000678278 -0.001341726 0.000919310 0.001552743 0.002219795 -0.000846688 -0.000906665 -0.000058730 0.002645016 -0.000059956 0.002890422 0.000139612 -0.003584377 -0.001305117 0.000707792 0.001951198 -0.003725325 0.003700679 -0.001184099 0.002337314 0.001613782 0.002062519 0.004073851 -0.000806751 -0.001733326 -0.003365744 0.003137669 -0.002638602 -0.004984096 0.002247527 0.004250131 -0.000126280 0.002807205 -0.003192430 -0.001727485 0.005724824 -0.000927350 0.004449441 0.002130480 -0.000140760 0.004829385 0.001237592 -0.000049873 0.002382553 -0.000068576 -0.000038858 -0.001303728 -0.001401612 0.000293962 0.000043005 0.004161980 -0.000730374 -0.003482860 0.071228677 0.012638118 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1257.92267649950 -1257.92272501846 -0.000048518957 -1257.92272399756 0.000001020903 -1257.92282443403 -0.000100436471 -1257.92282804203 -0.000003608003 -1257.92282430981 0.000003732220 -1257.92283192112 -0.000007611307 -1257.92283212302 -0.000000201900 -1257.92283212371 -0.000000000694 -1257.92283212404 -0.000000000328 -1257.92283212416 -0.000000000123 -1257.92283212411 0.000000000055 -1257.92283212 12 1.251823130225e+03 -7.505182131706e+03 2.709806171577e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322002 IEndB= 322002 NGot= 402653184 MDV= 402447995 LenX= 402447995 LenY= 402347698 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. (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 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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 N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.515406 -0.207328 -0.443049 -0.249605 -0.389449 0.059167 -0.104626 0.362433 0.343942 0.156236 -0.328130 -0.372083 -0.405306 -0.377741 -0.234994 -0.234300 -0.220663 -0.236532 -0.242103 -0.239500 0.467055 -0.380490 -0.378762 -0.361412 0.260197 -0.330155 -0.348268 0.111077 0.267398 0.267437 0.276190 0.261130 0.373711 0.228753 0.232131 0.225711 0.232792 0.349392 0.228719 0.234004 0.213496 0.228301 0.287487 0.275665 0.273309 0.384168 0.00000 1.29685107e+00 -1.12414336e+00 1.98434175e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2963 -2.8573 5.0437 6.6685 -146.9850 -150.1876 -159.1087 -2.1470 -13.7179 3.3053 5.1088 1.9061 -7.0149 -2.1470 -13.7179 3.3053 14.9978 25.1649 63.2288 86.3436 -14.2745 127.8856 30.9145 7.9139 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0.000003571 -0.000011630 0.000003614 -0.000009350 356.2463999999997 AuxInfo=1/0/N:19,20,15,17,16,18,11,13,12,14,23,24,26,27,22,21,25,8,9,28,10,7,6,5,3,4,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,26.1,27.1/rA:46OO1OO1NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1;s7;s7;s2s5s7;s8;s9;s8;s9;s11;s12;s13;s14;s15s17;s16s18;;s6s21;s21;s21;;s23s25;s24s25;s3s4s25;s11;s12;s13;s14;s1;s15;s16;s17;s18;s5;s19;s20;s22;s23;s24;s26;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000267481 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C22H18N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 356.2463999999997 0 1 AuxInfo=1/0/N:19,20,15,17,16,18,11,13,12,14,23,24,26,27,22,21,25,8,9,28,10,7,6,5,3,4,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,26.1,27.1/rA:46OO1OO1NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1;s7;s7;s2s5s7;s8;s9;s8;s9;s11;s12;s13;s14;s15s17;s16s18;;s6s21;s21;s21;;s23s25;s24s25;s3s4s25;s11;s12;s13;s14;s1;s15;s16;s17;s18;s5;s19;s20;s22;s23;s24;s26;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4742.inp" -scrdir="/scratch/" chk=000267481-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 000267481 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000237 0.000041 0.078668 0.025494 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.523337e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2285.6299989968 316 744 316 98 98 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 0 356.2463999999997 AuxInfo=1/0/N:19,20,15,17,16,18,11,13,12,14,23,24,26,27,22,21,25,8,9,28,10,7,6,5,3,4,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,26.1,27.1/rA:46OO1OO1NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1;s7;s7;s2s5s7;s8;s9;s8;s9;s11;s12;s13;s14;s15s17;s16s18;;s6s21;s21;s21;;s23s25;s24s25;s3s4s25;s11;s12;s13;s14;s1;s15;s16;s17;s18;s5;s19;s20;s22;s23;s24;s26;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.657274 0.000000 10.980285 9.949588 0.000000 11.033612 9.248622 2.322542 0.000000 2.546313 2.356318 8.725418 8.563146 0.000000 3.905715 2.837785 7.441174 7.189173 1.378370 0.000000 1.500157 2.477336 11.179520 10.918892 2.459269 3.766667 0.000000 2.475853 3.088639 11.833861 11.513592 3.392965 4.567018 1.542565 0.000000 2.457109 3.055382 12.208231 11.852648 3.615432 4.831961 1.536953 2.569810 0.000000 2.466283 1.256016 9.843008 9.436223 1.394331 2.413650 1.566488 2.505519 2.575451 0.000000 3.804995 3.123180 12.391218 11.820319 4.252532 5.220482 2.559047 1.418556 3.117703 3.110286 0.000000 3.157290 4.336088 13.556509 13.245040 4.882402 6.163506 2.539851 2.987164 1.420853 3.875908 3.420890 0.000000 2.763950 4.303933 12.092332 11.975420 4.013714 5.164373 2.572889 1.414302 3.693659 3.540392 2.448039 3.838551 0.000000 3.395541 3.103869 11.981692 11.519793 3.896883 4.874744 2.590031 3.813704 1.417511 2.936278 4.161757 2.446625 5.020499 0.000000 4.923695 4.351675 13.160956 12.559973 5.403583 6.278730 3.859945 2.451651 4.448400 4.391571 1.410847 4.494189 2.824291 5.536140 0.000000 4.388452 5.337327 14.577629 14.218021 6.044497 7.268033 3.847179 4.368152 2.459646 5.028624 4.607046 1.411110 5.218051 2.827739 5.602830 0.000000 4.176198 5.265596 12.884652 12.709961 5.222030 6.236390 3.872001 2.451563 4.870795 4.709045 2.824953 4.820086 1.414287 6.208840 2.444059 6.114828 0.000000 4.563366 4.393085 13.128565 12.628194 5.281198 6.213758 3.878909 4.967538 2.454061 4.344781 5.176857 2.819898 6.138270 1.412563 6.464353 2.444472 7.257732 0.000000 5.078165 5.290635 13.401511 12.992693 5.819872 6.732884 4.379292 2.836862 5.181650 5.060156 2.451458 5.099948 2.451619 6.429379 1.415343 6.286734 1.412833 7.402728 0.000000 4.973036 5.364581 14.383354 13.937360 6.213971 7.293158 4.375045 5.197393 2.842172 5.221071 5.369285 2.447554 6.226335 2.452462 6.500322 1.414338 7.224323 1.413571 7.348306 0.000000 5.979009 5.143083 5.060006 5.142351 3.665871 2.420532 6.122079 6.855290 7.190197 4.833439 7.522857 8.515081 7.222534 7.118851 8.445211 9.589762 8.183557 8.376692 8.753337 9.532020 0.000000 4.516322 4.149165 6.485540 6.588133 2.298829 1.318767 4.745683 5.539922 5.858681 3.588657 6.342025 7.140846 5.895856 5.917353 7.332648 8.250131 6.955268 7.219126 7.612118 8.287753 1.466439 0.000000 6.854419 6.500334 4.184903 4.885881 4.790335 3.698226 7.226473 7.960678 8.321255 6.068139 8.741200 9.599954 8.162417 8.279177 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7.481594 4.342570 5.399840 7.774118 2.515440 9.068437 2.511183 7.310240 9.192321 0.000000 4.223005 4.763130 6.856499 7.287220 2.554594 2.130295 4.798736 5.612140 5.945385 3.948074 6.610919 7.121082 5.764327 6.128243 7.587223 8.244435 6.867601 7.406274 7.706829 8.372792 2.203048 1.108882 2.675740 3.498094 4.894299 4.080089 4.654307 6.360447 6.816390 7.314678 5.289029 5.504440 4.892997 8.439431 9.167834 7.261917 7.795010 2.352883 8.630612 9.371574 0.000000 6.605186 6.848950 4.825731 5.846830 4.863765 4.014620 7.197806 7.949350 8.315151 6.227130 8.875444 9.516431 8.011190 8.364265 9.760205 10.601135 8.987046 9.583401 9.817274 10.634594 2.184042 2.700010 1.096931 3.451949 3.438460 2.170982 3.922367 4.705754 9.056192 9.721824 7.502761 7.623876 7.224186 10.559739 11.537869 9.260109 9.830820 4.762889 10.654406 11.591546 2.410195 0.000000 6.427122 4.261232 5.844257 4.990091 3.881371 2.557603 6.045650 6.671001 6.944575 4.511334 6.940840 8.327838 7.352802 6.708556 7.836623 9.327602 8.207214 7.916221 8.432536 9.149889 2.173584 2.733438 3.441773 1.094118 3.451799 3.931117 2.181007 4.676164 6.692837 8.728858 7.438706 5.751713 7.179922 8.273023 10.369832 8.890550 8.018029 4.688312 9.257439 10.083911 3.828479 4.345132 0.000000 8.990305 8.598046 2.409059 4.009300 6.970476 5.843327 9.406391 10.109606 10.489335 8.235012 10.864500 11.770584 10.245627 10.390530 11.686862 12.826057 11.119095 11.575600 11.811913 12.740117 3.455267 4.672140 2.180725 3.930291 2.173185 1.093186 3.445013 2.754275 10.944958 12.031241 9.840954 9.521597 9.635884 12.369238 13.809851 11.401809 11.683886 7.079416 12.580012 13.666732 4.772165 2.513391 5.024253 0.000000 8.877758 6.742511 4.055434 2.571364 6.341134 4.972090 8.576694 9.158577 9.460713 7.047487 9.372130 10.853386 9.757806 9.131656 10.156575 11.816836 10.517022 10.259183 10.708160 11.551302 3.452874 4.701739 3.919995 2.179856 2.170908 3.440774 1.094853 2.671963 9.109027 11.264985 9.809145 8.120978 9.620345 10.506186 12.871791 11.120672 10.226319 7.044809 11.440026 12.435293 5.631811 5.016920 2.536422 4.333881 0.000000 11.948374 10.796018 0.994485 2.378113 9.661897 8.357599 12.110432 12.749732 13.124349 10.746437 13.261649 14.483560 13.024698 12.866298 14.009558 15.493064 13.790061 13.995584 14.268004 15.269997 6.002967 7.443148 5.174652 5.687723 3.257734 3.768575 4.447872 1.963453 13.196588 14.816975 12.782421 11.884192 12.634072 14.515553 16.528030 14.138502 13.954178 9.998016 14.958082 16.153838 7.842920 5.816888 6.619704 3.373467 4.593117 0.000000 C22H18N2O4 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 0 356.2463999999997 AuxInfo=1/0/N:19,20,15,17,16,18,11,13,12,14,23,24,26,27,22,21,25,8,9,28,10,7,6,5,3,4,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,26.1,27.1/rA:46OO1OO1NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1;s7;s7;s2s5s7;s8;s9;s8;s9;s11;s12;s13;s14;s15s17;s16s18;;s6s21;s21;s21;;s23s25;s24s25;s3s4s25;s11;s12;s13;s14;s1;s15;s16;s17;s18;s5;s19;s20;s22;s23;s24;s26;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3387676 0.0608608 0.0559865 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= 20910 NPrTT= 108522 LenC2= 15561 LenP2D= 47773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 6.99D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 289 290 291 292 292 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1257.43872324466 -1257.20753495845 0.231188286207 -1257.75299973841 -0.545464779958 -1257.79786005254 -0.044860314133 -1257.89932672537 -0.101466672831 -1257.91968761367 -0.020360888301 -1257.92245007462 -0.002762460950 -1257.92271237317 -0.000262298544 -1257.92277490973 -0.000062536562 -1257.92277975368 -0.000004843955 -1257.92288295566 -0.000103201977 -1257.92288859718 -0.000005641521 -1257.92288320535 0.000005391832 -1257.92289053325 -0.000007327898 -1257.92289073291 -0.000000199659 -1257.92289073498 -0.000000002078 -1257.92289073517 -0.000000000189 -1257.92289073526 -0.000000000087 -1257.92289073526 0.000000000003 -1257.92289074 19 1.251822821656e+03 -7.505181569521e+03 2.709805858133e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322522 IEndB= 322522 NGot= 939524096 MDV= 939318387 LenX= 939318387 LenY= 939218090 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= 939523316 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= 610000000 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= 2.14D-14 1.00D-09 XBig12= 1.31D+03 2.22D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.14D-14 1.00D-09 XBig12= 3.60D+02 3.63D+00. 138 vectors produced by pass 2 Test12= 2.14D-14 1.00D-09 XBig12= 1.29D+00 1.82D-01. 138 vectors produced by pass 3 Test12= 2.14D-14 1.00D-09 XBig12= 1.18D-03 4.08D-03. 117 vectors produced by pass 4 Test12= 2.14D-14 1.00D-09 XBig12= 2.39D-07 6.06D-05. 19 vectors produced by pass 5 Test12= 2.14D-14 1.00D-09 XBig12= 1.86D-11 3.96D-07. 3 vectors produced by pass 6 Test12= 2.14D-14 1.00D-09 XBig12= 3.08D-15 4.09D-09. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 691 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 307.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 473.960 4.248 226.906 -7.543 16.422 221.598 786.054 13.113 389.472 -30.716 60.496 520.373 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6787S Fri Mar 2 15:04:54 2018 -18.80971 -18.79321 -18.76426 -18.75001 -14.07002 -14.05471 -10.03727 -10.01430 -9.99609 -9.95583 -9.93804 -9.93476 -9.93426 -9.92426 -9.92368 -9.92168 -9.92116 -9.92074 -9.92048 -9.92040 -9.91950 -9.91918 -9.91593 -9.90848 -9.90812 -9.90698 -9.90634 -9.90448 -1.01416 -0.98118 -0.95569 -0.93333 -0.93184 -0.80710 -0.79490 -0.78458 -0.77909 -0.72702 -0.71477 -0.69148 -0.68958 -0.68365 -0.67504 -0.64852 -0.62366 -0.58332 -0.57164 -0.56219 -0.55556 -0.54786 -0.54643 -0.53504 -0.52287 -0.49621 -0.48800 -0.48273 -0.47091 -0.46387 -0.44026 -0.43388 -0.42473 -0.41607 -0.40951 -0.40383 -0.40329 -0.39888 -0.39724 -0.39584 -0.39309 -0.38618 -0.38576 -0.38188 -0.37438 -0.36383 -0.35721 -0.34794 -0.34522 -0.33331 -0.33223 -0.32477 -0.31851 -0.31592 -0.31330 -0.31154 -0.30468 -0.29794 -0.27641 -0.27230 -0.26129 -0.24439 -0.24224 -0.24115 -0.24022 -0.23374 -0.22947 -0.22394 -0.20983 -0.20828 -0.11133 -0.06289 -0.06169 -0.05319 -0.05066 -0.04324 -0.03689 -0.01552 0.02022 0.02893 0.03968 0.06245 0.06861 0.08391 0.08873 0.09314 0.09971 0.10381 0.10432 0.11189 0.12202 0.12564 0.12868 0.12931 0.13168 0.13986 0.14178 0.14450 0.15306 0.15942 0.16119 0.16337 0.16613 0.17378 0.18122 0.19496 0.19806 0.19978 0.20579 0.20897 0.22006 0.22444 0.23455 0.24010 0.24359 0.24513 0.24915 0.25093 0.26280 0.26484 0.26714 0.27172 0.27307 0.27774 0.28602 0.29010 0.30009 0.30211 0.31252 0.31357 0.32090 0.32423 0.32653 0.33255 0.33755 0.34133 0.34365 0.35144 0.35240 0.35645 0.35945 0.36232 0.36674 0.37122 0.37507 0.37550 0.37753 0.38029 0.38931 0.39127 0.39503 0.39948 0.40185 0.40867 0.41078 0.41580 0.41843 0.42080 0.42388 0.42927 0.43223 0.43849 0.44039 0.44526 0.44721 0.45550 0.46183 0.47335 0.47734 0.48958 0.49254 0.49663 0.50741 0.51114 0.52881 0.53493 0.54585 0.54884 0.57411 0.58118 0.58728 0.59681 0.60090 0.60369 0.61083 0.61553 0.62175 0.63086 0.63339 0.63741 0.64416 0.65083 0.65344 0.66299 0.66602 0.67088 0.67858 0.69011 0.70749 0.70914 0.72255 0.72977 0.76573 0.79057 0.79477 0.80035 0.80939 0.81719 0.82819 0.83873 0.84703 0.85472 0.87169 0.87654 0.89836 0.90603 0.91572 0.92396 0.93460 0.94112 0.94946 0.95860 0.96117 0.96458 0.96703 0.98581 1.00005 1.00802 1.01974 1.03101 1.03750 1.04704 1.05439 1.06877 1.07367 1.09535 1.10287 1.12168 1.12379 1.15223 1.18564 1.20192 1.21430 1.24071 1.26220 1.26790 1.28572 1.31575 1.35778 1.37134 1.39596 1.44191 1.46248 1.49662 1.50123 1.56149 1.57721 1.72368 1.73727 1.77385 22.25347 22.27499 22.37635 22.46183 22.49152 22.52738 22.53942 22.54610 22.55890 22.56247 22.57226 22.61391 22.63080 22.65168 22.65772 22.67165 22.68946 22.71950 22.72967 22.76592 22.76830 22.78047 31.43318 31.53601 41.45976 41.53869 41.54374 41.57050 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 N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.515159 -0.207308 -0.443049 -0.249618 -0.389351 0.059233 -0.105410 0.362675 0.344178 0.156283 -0.328200 -0.372096 -0.405573 -0.377911 -0.234942 -0.234232 -0.220702 -0.236534 -0.242122 -0.239519 0.467041 -0.380574 -0.378697 -0.361569 0.260208 -0.330286 -0.348202 0.111105 0.267440 0.267461 0.276435 0.261225 0.373734 0.228743 0.232103 0.225721 0.232795 0.349394 0.228731 0.234019 0.213522 0.228300 0.287518 0.275708 0.273314 0.384166 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 27 28 O O O O N N C C C C C C C C C C C C C C C C C C C C C C -0.141426 -0.207308 -0.058883 -0.249618 -0.039957 0.059233 -0.105410 0.362675 0.344178 0.156283 -0.060760 -0.104635 -0.129138 -0.116686 -0.006198 -0.002129 0.005019 -0.003739 -0.013391 -0.005500 0.467041 -0.167052 -0.150397 -0.074052 0.260208 -0.054577 -0.074887 0.111105 0.00000 1.41574902e+00 -3.36354964e-01 2.18307537e+00 4.73960303e+02 4.24754453e+00 2.26906214e+02 -7.54279720e+00 1.64216013e+01 2.21597707e+02 -0.0008 -0.0007 -0.0004 3.8785 4.4788 8.9090 13.2890 24.8740 27.4081 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 13.1420 24.8474 27.3981 36.4311 40.5894 42.1008 62.9265 76.9664 94.5133 108.0905 136.0631 139.8942 165.6546 188.1300 191.5712 208.5236 235.8989 246.7543 271.7079 282.3945 297.3035 311.8126 341.8064 351.7583 377.3310 400.1555 406.0046 410.4418 412.3143 460.0381 479.0218 493.2622 510.1290 526.4113 573.8668 586.2848 592.4620 611.6454 615.2851 616.2584 630.7404 666.3302 689.8163 695.3279 702.8099 709.3879 730.7529 754.2165 766.2374 773.5276 788.2452 806.9495 853.0321 854.4783 856.1916 861.8041 884.6509 893.9314 927.2282 936.7474 943.9229 956.5209 981.7113 982.1757 986.7876 990.2872 990.4205 991.8860 999.1375 1001.0902 1001.7066 1016.5116 1020.8682 1027.9843 1029.1231 1073.9391 1085.9765 1090.6837 1120.5720 1140.6116 1151.6097 1170.4111 1175.4418 1179.1404 1183.4668 1191.3855 1191.6604 1197.8679 1243.1467 1295.0360 1303.6346 1315.9161 1322.1169 1325.5027 1337.1143 1377.0509 1382.1356 1385.9946 1421.2302 1433.2091 1436.4666 1477.4710 1482.1174 1485.3851 1505.2443 1553.9307 1581.2600 1588.0620 1591.7928 1608.2788 1610.3383 1620.9671 1634.9087 1642.0622 2978.4113 3125.1816 3125.9508 3126.9831 3135.2597 3136.8134 3147.0358 3151.4397 3153.3328 3158.8374 3163.3061 3170.4491 3172.6201 3173.0263 3179.5783 3335.9975 3532.3238 3582.6166 6.5068 5.5089 4.1260 6.1840 5.3178 4.9242 4.7558 6.0982 5.7617 6.4137 7.0330 8.1660 6.8969 2.5296 1.7553 5.0753 4.6584 5.8193 3.5658 6.5341 5.1133 5.3785 6.6937 5.4446 4.5433 2.8207 2.9391 2.8967 6.0162 6.3488 4.7745 4.2670 2.9127 5.3710 4.3869 5.3419 1.3111 5.1946 6.4143 6.3208 7.1333 6.0089 3.6825 6.0326 1.7324 1.8828 5.3025 2.0774 3.7237 1.9516 1.2022 4.4544 1.3830 1.2592 3.4873 1.3190 1.4327 4.3874 1.6312 1.5172 1.5741 4.6928 4.0780 1.4407 1.4376 1.4675 4.3069 5.6523 4.6093 1.3516 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