Gaussian 09 GINC-KIMIK2075 CBGUSER 000041779 EM64L-G09RevD.01 9-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 228.1685999999999 0 1 AuxInfo=1/0/N:7,9,8,10,11,13,12,14,15,17,16,18,1,2,3,4,5,6/E:(1,2,3,4,5,6,7,8,9,10,11,12)(13,14,15,16,17,18)/rA:48NNNNNNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;s2s7;s3s8;s2;s3;s4s11;s5s12;s4;s5;s6s15;s6s16;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s1;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30921.inp" -scrdir="/scratch/" chk=000041779.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000041779 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 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 7 8 43 9 11 44 10 12 45 13 15 46 14 16 47 17 18 48 9 19 20 10 21 22 23 24 25 26 13 27 28 14 29 30 31 32 33 34 17 35 36 18 37 38 39 40 41 42 1.4656 1.4641 1.02 1.4628 1.4621 1.0193 1.4666 1.4641 1.0201 1.464 1.4665 1.0202 1.462 1.4628 1.0192 1.4642 1.4655 1.02 1.5356 1.0966 1.0973 1.536 1.0968 1.0943 1.096 1.0963 1.0972 1.0969 1.532 1.0974 1.0966 1.5319 1.0969 1.0946 1.0945 1.097 1.0966 1.0974 1.536 1.0972 1.0969 1.5357 1.096 1.0963 1.0943 1.0968 1.0974 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 7 7 8 9 9 11 10 10 12 13 13 15 14 14 16 17 17 18 1 1 1 9 9 19 1 1 1 10 10 21 2 2 2 7 7 23 3 3 3 8 8 25 2 2 2 13 13 27 3 3 3 14 14 29 4 4 4 11 11 31 5 5 5 12 12 33 4 4 4 17 17 35 5 5 5 18 18 37 6 6 6 15 15 39 6 6 6 16 16 41 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 8 43 43 11 44 44 12 45 45 15 46 46 16 47 47 18 48 48 9 19 20 19 20 20 10 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 13 27 28 27 28 28 14 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 17 35 36 35 36 36 18 37 38 37 38 38 15 39 40 39 40 40 16 41 42 41 42 42 113.0576 109.1587 108.8595 111.7286 109.5116 109.6777 113.1193 108.8472 109.143 113.1242 109.1501 108.8406 111.718 109.6836 109.5051 113.0635 108.8587 109.1621 114.105 110.4597 107.4908 109.9337 108.2163 106.284 110.9604 109.6753 111.421 108.6515 109.0012 107.0133 110.8604 110.7007 109.5465 109.75 108.6289 107.2618 114.8846 107.4998 109.9383 108.4416 109.4671 106.2283 109.2351 109.8519 110.1722 109.5094 109.8806 108.1764 109.5465 110.3038 110.3686 109.6431 108.9779 107.9707 109.5603 110.3644 110.3031 108.9805 109.6324 107.9695 109.248 110.1692 109.8493 109.8803 109.5072 108.1712 114.8782 107.5033 109.9442 108.4415 109.4651 106.2276 110.8692 110.6981 109.5414 109.7441 108.6308 107.2647 110.9628 111.4189 109.6731 108.999 108.6565 107.0124 114.1071 107.4919 110.4554 108.2129 109.9312 106.2915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 8 8 8 43 43 43 7 7 7 43 43 43 11 11 11 44 44 44 9 9 9 44 44 44 12 12 12 45 45 45 10 10 10 45 45 45 15 15 15 46 46 46 13 13 13 46 46 46 16 16 16 47 47 47 14 14 14 47 47 47 18 18 18 48 48 48 17 17 17 48 48 48 1 1 1 19 19 19 20 20 20 1 1 1 21 21 21 22 22 22 2 2 2 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 4 4 4 35 35 35 36 36 36 5 5 5 37 37 37 38 38 38 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 9 19 20 9 19 20 10 21 22 10 21 22 7 23 24 7 23 24 13 27 28 13 27 28 8 25 26 8 25 26 14 29 30 14 29 30 11 31 32 11 31 32 17 35 36 17 35 36 12 33 34 12 33 34 18 37 38 18 37 38 15 39 40 15 39 40 16 41 42 16 41 42 2 23 24 2 23 24 2 23 24 3 25 26 3 25 26 3 25 26 4 31 32 4 31 32 4 31 32 5 33 34 5 33 34 5 33 34 6 39 40 6 39 40 6 39 40 6 41 42 6 41 42 6 41 42 70.9531 -53.4892 -169.0426 -167.728 67.8297 -47.7238 -175.7408 64.2142 -54.0849 62.7715 -57.2735 -175.5726 -173.0589 -51.0144 67.0705 -51.3378 70.7068 -171.2084 177.8983 57.7638 -61.3119 56.2731 -63.8614 177.0628 64.7001 -174.5102 -59.2908 -173.8 -53.0103 62.2091 177.7586 56.9809 -62.2466 56.4254 -64.3523 176.4202 -177.7609 62.2349 -56.988 -56.4278 -176.432 64.3451 -64.7112 174.5008 59.2772 173.7813 52.9933 -62.2303 -177.8775 61.3266 -57.7392 -56.2635 -177.0593 63.8748 173.0212 50.9799 -67.1037 51.3042 -70.7372 171.1793 175.7491 54.0957 -64.1995 -62.7554 175.5912 57.2959 -70.9516 169.0463 53.4856 167.7242 47.7221 -67.8386 53.9277 -68.6704 174.3452 178.6507 56.0526 -60.9318 -65.6684 171.7334 54.749 54.5839 -65.6879 178.8239 175.2366 54.9649 -60.5233 -68.4781 171.2501 55.7619 -174.5573 -53.7107 64.2639 -54.2126 66.634 -175.3914 64.4752 -174.6782 -56.7036 174.5618 -64.4664 54.2136 -64.2605 56.7113 175.3913 53.7201 174.6919 -66.6281 -54.5847 68.4748 -175.2394 65.6873 -171.2532 -54.9674 -178.8264 -55.7669 60.5189 -53.9313 65.6652 -178.6483 68.6654 -171.738 -56.0515 -174.349 -54.7524 60.9341 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 274 288 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 48 48 48 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= 14196 NPrTT= 69846 LenC2= 12783 LenP2D= 39845. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.51D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 274 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00177 0.00353 0.00366 0.00382 0.00435 0.00447 0.00525 0.00536 0.00611 0.00829 0.00851 0.00862 0.00983 0.01389 0.01464 0.01713 0.01754 0.02186 0.02228 0.02750 0.02933 0.03198 0.03251 0.03744 0.04011 0.04307 0.04349 0.04404 0.04552 0.04755 0.04800 0.05204 0.05310 0.05393 0.05443 0.05481 0.05509 0.05534 0.05559 0.05562 0.05602 0.05644 0.06071 0.06340 0.06620 0.08811 0.08848 0.08933 0.08955 0.09076 0.09107 0.09112 0.09135 0.09186 0.09387 0.09480 0.09708 0.09961 0.09974 0.11660 0.11798 0.11898 0.12008 0.12126 0.12604 0.12644 0.12680 0.12746 0.12837 0.12944 0.12986 0.13116 0.13224 0.13556 0.13799 0.15179 0.15868 0.18916 0.21258 0.21855 0.21890 0.21946 0.21976 0.22316 0.22472 0.22722 0.22842 0.22882 0.23108 0.23794 0.28666 0.28993 0.29020 0.29076 0.29517 0.31843 0.33582 0.33679 0.33882 0.33968 0.33979 0.33981 0.34000 0.34020 0.34033 0.34036 0.34050 0.34054 0.34059 0.34067 0.34082 0.34099 0.34129 0.34159 0.34191 0.34291 0.34302 0.34349 0.34383 0.34762 0.35253 0.35715 0.35882 0.36222 0.36276 0.36482 0.36579 0.36645 0.37055 0.37689 0.38437 0.40070 0.44162 0.44318 0.44364 0.44464 0.44925 0.46760 RFO step: Lambda=-1.95648256D-07. 1 2 3 0.00148777 0.00000116 0.00000000 0.00000117 0.00000082 0.00000082 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 A82 A83 A84 A85 A86 A87 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 2.78071 2.77512 1.94536 2.79200 2.78880 1.95030 2.80608 2.80003 1.94361 2.80004 2.80614 1.94361 2.78880 2.79198 1.95031 2.77517 2.78066 1.94536 2.93963 2.09508 2.09051 2.91802 2.09641 2.11385 2.11701 2.09494 2.08919 2.11041 2.91108 2.11601 2.09687 2.91107 2.10837 2.09576 2.09575 2.10837 2.09687 2.11601 2.91799 2.08917 2.11041 2.93958 2.11703 2.09493 2.11383 2.09642 2.09052 2.09508 2.06277 2.01849 1.92671 2.00965 1.92716 1.93774 2.01518 1.94608 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2.11034 2.93990 2.11699 2.09488 2.11378 2.09637 2.09046 2.09510 2.06320 2.01807 1.92673 2.01001 1.92712 1.93789 2.01527 1.94616 1.94154 2.01527 1.94156 1.94616 2.01001 1.93789 1.92713 2.06323 1.92671 2.01807 2.02563 1.89980 1.88263 1.88650 1.89002 1.87396 1.90458 1.92147 1.98434 1.89728 1.90072 1.85333 1.92934 1.96111 1.90509 1.90938 1.89585 1.86083 1.93843 1.88028 1.96602 1.89136 1.89783 1.88786 1.92986 1.97997 1.88574 1.89557 1.91093 1.85976 1.93459 1.97433 1.89219 1.90154 1.90067 1.85781 1.93459 1.89218 1.97434 1.90067 1.90153 1.85781 1.92987 1.88573 1.97997 1.91093 1.89557 1.85976 1.93841 1.88029 1.96601 1.89137 1.89784 1.88787 1.92935 1.96110 1.90510 1.90937 1.89586 1.86082 1.90458 1.98435 1.92146 1.90071 1.89728 1.85334 2.02569 1.88259 1.89983 1.88997 1.88652 1.87394 1.05044 -1.08153 -3.10959 -1.29008 2.86113 0.83307 -2.97270 1.22956 -0.84726 -0.59364 -2.67456 1.53180 -2.94250 -0.80396 1.25643 -0.73070 1.40783 -2.81496 -3.04582 1.10294 -0.95482 1.03106 -1.10337 3.12206 1.30669 -2.90771 -0.82704 -2.73823 -0.66944 1.41123 3.10615 0.96445 -1.09177 0.86559 -1.27611 2.95086 -3.10625 1.09166 -0.96455 -0.86568 -2.95095 1.27602 -1.30672 2.90767 0.82699 2.73817 0.66937 -1.41131 3.04583 0.95483 -1.10292 -1.03105 -3.12204 1.10339 2.94250 0.80397 -1.25640 0.73071 -1.40783 2.81498 2.97276 0.84733 -1.22951 0.59369 -1.53174 2.67460 -1.05055 3.10954 1.08150 1.28998 -0.83311 -2.86115 1.06999 -1.09850 -3.12337 -3.07421 1.04048 -0.98438 -1.04923 3.06547 1.04060 0.98708 -1.07501 -3.12327 3.08296 1.02087 -1.02739 -1.18819 3.03291 0.98465 -2.99341 -0.91325 1.10640 -0.81030 1.26986 -2.99368 1.21399 -2.98904 -0.96939 2.99346 -1.21395 0.81034 -1.10636 0.96941 2.99371 0.91329 2.98906 -1.26983 -0.98718 1.18809 -3.08305 1.07492 -3.03299 -1.02095 3.12319 -0.98472 1.02732 -1.06972 1.04944 3.07439 1.09876 -3.06527 -1.04031 3.12361 -1.04041 0.98454 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000019 0.006160 0.001488 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.426073e-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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 7 8 43 9 11 44 10 12 45 13 15 46 14 16 47 17 18 48 9 19 20 10 21 22 23 24 25 26 13 27 28 14 29 30 31 32 33 34 17 35 36 18 37 38 39 40 41 42 1.4715 1.4685 1.0294 1.4775 1.4758 1.0321 1.4849 1.4817 1.0285 1.4817 1.4849 1.0285 1.4758 1.4775 1.0321 1.4686 1.4715 1.0294 1.5556 1.1087 1.1062 1.5442 1.1094 1.1186 1.1203 1.1086 1.1056 1.1168 1.5405 1.1197 1.1096 1.5405 1.1157 1.109 1.109 1.1157 1.1096 1.1197 1.5441 1.1055 1.1168 1.5556 1.1203 1.1086 1.1186 1.1094 1.1063 1.1087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 7 7 8 9 9 11 10 10 12 13 13 15 14 14 16 17 17 18 1 1 1 9 9 19 1 1 1 10 10 21 2 2 2 7 7 23 3 3 3 8 8 25 2 2 2 13 13 27 3 3 3 14 14 29 4 4 4 11 11 31 5 5 5 12 12 33 4 4 4 17 17 35 5 5 5 18 18 37 6 6 6 15 15 39 6 6 6 16 16 41 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 8 43 43 11 44 44 12 45 45 15 46 46 16 47 47 18 48 48 9 19 20 19 20 20 10 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 13 27 28 27 28 28 14 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 17 35 36 35 36 36 18 37 38 37 38 38 15 39 40 39 40 40 16 41 42 41 42 42 118.1882 115.6512 110.3926 115.1442 110.418 111.0245 115.4615 111.5023 111.2502 115.4629 111.2486 111.5012 115.1427 111.0278 110.4186 118.1841 110.3924 115.6437 116.0679 108.8292 107.8711 108.0959 108.292 107.37 109.1205 110.0773 113.7094 108.7133 108.9009 106.1869 110.5467 112.3544 109.1523 109.4066 108.6271 106.6145 111.0547 107.7374 112.6406 108.3857 108.7327 108.1624 110.5765 113.4403 108.0359 108.6168 109.4863 106.5586 110.8433 113.1185 108.4077 108.9464 108.9082 106.4508 110.8453 108.4092 113.1162 108.9074 108.9458 106.4511 110.5756 108.0381 113.4391 109.4862 108.6165 106.559 111.057 107.7335 112.6456 108.3802 108.7345 108.162 110.5427 112.3582 109.1512 109.4091 108.6251 106.6152 109.1204 113.7063 110.0827 108.8988 108.7131 106.187 116.0615 107.8735 108.8278 108.2968 108.0952 107.3721 -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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 8 8 8 43 43 43 7 7 7 43 43 43 11 11 11 44 44 44 9 9 9 44 44 44 12 12 12 45 45 45 10 10 10 45 45 45 15 15 15 46 46 46 13 13 13 46 46 46 16 16 16 47 47 47 14 14 14 47 47 47 18 18 18 48 48 48 17 17 17 48 48 48 1 1 1 19 19 19 20 20 20 1 1 1 21 21 21 22 22 22 2 2 2 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 4 4 4 35 35 35 36 36 36 5 5 5 37 37 37 38 38 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 9 19 20 9 19 20 10 21 22 10 21 22 7 23 24 7 23 24 13 27 28 13 27 28 8 25 26 8 25 26 14 29 30 14 29 30 11 31 32 11 31 32 17 35 36 17 35 36 12 33 34 12 33 34 18 37 38 18 37 38 15 39 40 15 39 40 16 41 42 16 41 42 2 23 24 2 23 24 2 23 24 3 25 26 3 25 26 3 25 26 4 31 32 4 31 32 4 31 32 5 33 34 5 33 34 5 33 34 6 39 40 6 39 40 6 39 40 6 41 42 6 41 42 6 41 60.2531 -61.8978 -178.0885 -73.8477 164.0014 47.8106 -170.3496 70.425 -48.5668 -34.0293 -153.2547 87.7535 -168.5376 -46.0026 72.0385 -41.8381 80.6969 -161.262 -174.498 63.1967 -54.6987 59.112 -63.1932 178.9113 74.8887 -166.5579 -47.3484 -156.8651 -38.3117 80.8978 178.0718 55.3681 -62.446 49.7007 -73.003 169.1829 -178.077 62.4398 -55.3743 -49.7077 -169.1909 72.995 -74.9116 166.5427 47.3332 156.8442 38.2986 -80.911 174.489 54.6891 -63.2076 -59.1185 -178.9185 63.1848 168.5371 45.999 -72.0446 41.8337 -80.7043 161.252 170.3439 48.5659 -70.4277 34.0403 -87.7377 153.2687 -60.24 178.0979 61.9042 73.8465 -47.8156 -164.0093 61.3383 -62.9031 -178.9212 -176.1241 59.6345 -56.3837 -60.0961 175.6624 59.6443 56.5369 -61.6247 -178.9839 176.6061 58.4444 -58.9147 -68.111 173.7273 56.3682 -171.5394 -52.3555 63.3707 -46.4522 72.7317 -171.5421 69.5371 -171.279 -55.5528 171.5255 -69.5489 46.4406 -63.3826 55.5431 171.5325 52.3441 171.2697 -72.7408 -56.4982 68.1444 -176.5738 61.6567 -173.7006 -58.4189 179.0134 -56.3439 58.9379 -61.3636 60.0733 176.1059 62.8816 -175.6815 -59.6489 178.9009 -59.6622 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 228.1685999999999 AuxInfo=1/0/N:7,9,8,10,11,13,12,14,15,17,16,18,1,2,3,4,5,6/E:(1,2,3,4,5,6,7,8,9,10,11,12)(13,14,15,16,17,18)/rA:48NNNNNNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;s2s7;s3s8;s2;s3;s4s11;s5s12;s4;s5;s6s15;s6s16;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s1;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.924711 0.000000 2.949024 4.438285 0.000000 6.399596 3.724093 6.594614 0.000000 5.583686 4.862969 3.724119 4.438592 0.000000 7.470866 5.583484 6.399611 2.948929 2.924985 0.000000 1.465639 2.469297 4.303017 6.160275 6.359841 7.776817 0.000000 1.464144 3.656985 2.530994 6.722625 5.320016 7.457787 2.443917 0.000000 2.518799 1.462795 4.710931 4.864308 5.813240 6.758112 1.535558 3.107376 0.000000 2.472222 4.647158 1.466601 7.296063 4.885066 7.445434 3.798626 1.535972 4.449832 0.000000 4.252040 1.462079 5.277197 2.447812 4.667234 4.682180 3.778861 4.691795 2.420951 5.605587 0.000000 3.588244 4.105718 1.464112 5.531446 2.441480 5.101761 4.655164 3.061910 4.576451 2.445563 4.554487 0.000000 5.101514 2.441388 5.531345 1.463956 4.106200 3.588242 4.903368 5.610001 3.762805 6.217021 1.531958 4.689407 0.000000 4.682200 4.666981 2.447716 5.277060 1.461967 4.251885 5.704015 4.464895 5.508416 3.782888 4.918367 1.531940 4.554535 0.000000 7.445005 4.884847 7.295729 1.466502 4.647538 2.472285 7.343296 7.818563 6.159844 8.202001 3.782891 6.217004 2.445419 5.605358 0.000000 6.757982 5.813103 4.864014 4.710953 1.462840 2.518776 7.514660 6.656153 6.943856 6.159799 5.508523 3.762788 4.576734 2.420743 4.449961 0.000000 7.457182 5.319657 6.722046 2.530844 3.657235 1.464151 7.654690 7.726691 6.656024 7.818321 4.464825 5.609822 3.061829 4.691397 1.535998 3.107424 0.000000 7.776837 6.359614 6.160329 4.302820 2.469553 1.465464 8.333062 7.655209 7.514701 7.343707 5.703953 4.903677 4.655194 3.778837 3.798572 1.535667 2.443861 0.000000 2.115250 3.413978 4.925890 7.008966 7.198139 8.664746 1.096616 2.662984 2.169956 4.118862 4.579170 5.343342 5.838315 6.539907 8.265194 8.428695 8.625536 9.228324 0.000000 2.078170 2.745578 4.899337 6.430247 6.920695 8.197227 1.097267 3.360056 2.148340 4.548282 4.123928 5.354336 5.092394 6.220734 7.520125 7.943626 7.884356 8.781966 1.755381 0.000000 2.104321 4.438134 3.446045 7.616280 6.345156 8.462714 2.733021 1.096836 3.578796 2.154028 5.471803 4.054617 6.533725 5.503612 8.782499 7.709367 8.762484 8.682658 2.493119 3.646811 0.000000 2.124063 3.295568 2.850927 6.004996 4.837575 6.770443 2.681000 1.094337 2.764177 2.156694 4.048125 2.823859 5.045858 4.259992 7.171283 6.237533 7.147987 7.069283 2.938013 3.716244 1.761542 0.000000 2.849998 2.115297 4.632053 4.931357 5.601447 6.619219 2.167170 2.887106 1.096020 4.240239 2.619735 4.321367 4.043129 5.409089 6.299679 6.850821 6.748592 7.351968 2.477220 3.055504 3.281525 2.221631 0.000000 3.436152 2.101131 5.800077 5.106585 6.736686 7.353423 2.152984 4.088492 1.096308 5.494396 2.727582 5.652623 4.124780 6.528974 6.435839 7.802513 7.148884 8.249642 2.491444 2.425517 4.393157 3.755986 1.765293 0.000000 2.752045 5.333656 2.079077 8.201232 5.763018 8.376865 4.129001 2.151588 5.075042 1.097213 6.439567 3.367037 7.035266 4.523867 9.070113 6.941751 8.663365 8.216493 4.353759 4.716181 2.431356 3.049214 5.005857 6.063320 0.000000 3.412977 5.381819 2.109807 7.746420 5.056504 7.679395 4.598239 2.164574 5.102462 1.096902 6.167664 2.700570 6.812686 4.094579 8.668641 6.386073 8.238639 7.502688 4.771906 5.456255 2.482891 2.456392 4.676889 6.128941 1.754925 0.000000 4.387398 2.105184 5.104585 2.647531 4.325727 4.469821 4.041887 4.472896 2.657519 5.346184 1.097432 4.200050 2.161984 4.712690 4.046948 5.325982 4.600752 5.450068 4.705968 4.632702 5.216091 3.631064 2.381977 3.096100 6.289647 5.727953 0.000000 4.914034 2.108567 6.288425 2.734319 5.714466 5.388407 4.140171 5.428137 2.689991 6.496669 1.096620 5.619424 2.166116 6.013949 4.087361 6.492233 5.065911 6.546259 4.811280 4.367108 6.079858 4.789352 2.956511 2.536191 7.292429 7.056829 1.777009 0.000000 4.282801 4.887362 2.112169 6.063093 2.722251 5.389174 5.311481 3.411747 5.182665 2.687855 5.185582 1.096868 5.409992 2.163258 6.774223 4.089297 6.139024 5.097672 5.847972 6.131446 4.234995 3.032684 4.714611 6.240232 3.654341 2.476507 4.624586 6.214455 0.000000 3.137554 3.129803 2.111242 4.707752 2.627147 4.789446 3.931098 2.745070 3.606154 2.728413 3.511954 1.094588 3.830358 2.153043 5.573843 3.997237 5.214419 4.913477 4.657082 4.672067 3.772783 2.245583 3.326837 4.655338 3.729846 3.095678 3.133605 4.558199 1.772597 0.000000 4.789160 2.626919 4.707651 2.110997 3.130465 3.137575 4.913163 5.214572 3.997175 5.573858 2.153037 3.830461 1.094513 3.512118 2.728109 3.606536 2.744823 3.931233 5.901526 5.162558 6.226991 4.719330 4.222878 4.601383 6.387495 6.164645 2.524788 3.061334 4.605362 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6.977226 5.917033 4.978250 4.606192 1.477454 2.568305 7.639043 6.821613 7.079823 6.299331 5.487324 3.834608 4.682736 2.492699 4.476574 0.000000 7.712468 5.445192 6.791423 2.497420 3.729015 1.468555 7.795723 7.927442 6.821941 7.981187 4.529177 5.741715 3.166656 4.708728 1.544135 3.153794 0.000000 7.984961 6.451775 6.250774 4.192336 2.493107 1.471460 8.451076 7.795209 7.638717 7.463482 5.676798 4.964241 4.757804 3.839941 3.829737 1.555560 2.522514 0.000000 2.108908 3.432627 4.906998 7.120497 7.361118 8.922012 1.108671 2.804002 2.172639 4.234191 4.649179 5.525321 5.906014 6.594606 8.400774 8.612829 8.797834 9.397708 0.000000 2.094793 2.726025 4.714383 6.462206 6.909905 8.298843 1.106249 3.432390 2.173441 4.542445 4.161119 5.377037 5.069992 6.082466 7.554628 7.961604 7.917718 8.805316 1.784723 0.000000 2.122689 4.543043 3.442903 7.709794 6.468553 8.721074 2.887296 1.109372 3.665367 2.171245 5.523556 4.152613 6.684184 5.577339 8.961067 7.872602 8.974660 8.815955 2.726130 3.827816 0.000000 2.174601 3.359022 2.810750 6.055707 4.947332 7.008001 2.793368 1.118599 2.829321 2.180530 4.042051 2.917979 5.165857 4.307590 7.317012 6.378449 7.334934 7.178605 3.120837 3.810716 1.781531 0.000000 2.866886 2.167246 4.563166 5.094475 5.767709 6.915612 2.198394 2.895253 1.120275 4.262811 2.709093 4.460280 4.184748 5.455165 6.505956 7.045486 6.991159 7.530357 2.502805 3.099794 3.295899 2.253040 0.000000 3.487420 2.118162 5.706064 5.255662 6.847165 7.568952 2.179554 4.144688 1.108592 5.534001 2.847923 5.770320 4.185218 6.511058 6.578676 7.941826 7.313538 8.378345 2.463541 2.486984 4.491559 3.830493 1.787235 0.000000 2.697692 5.360513 2.104159 8.205221 5.848804 8.587678 4.133259 2.164150 5.085672 1.105550 6.409438 3.418192 7.120230 4.582151 9.178754 7.071902 8.806266 8.332978 4.439208 4.686392 2.471419 3.084444 5.013391 6.085047 0.000000 3.414800 5.434281 2.174604 7.751463 5.144928 7.900839 4.673642 2.176978 5.158959 1.116778 6.137282 2.737760 6.924327 4.179652 8.791284 6.505201 8.399614 7.598393 4.946437 5.499003 2.485341 2.475812 4.724122 6.200772 1.799763 0.000000 4.497896 2.178626 4.882550 2.626863 4.145117 4.447391 4.191124 4.494565 2.846452 5.287372 1.119743 4.079556 2.174449 4.450606 4.062891 5.172589 4.584873 5.285778 4.902360 4.750889 5.281802 3.630139 2.607895 3.357270 6.241045 5.662119 0.000000 4.986113 2.103127 6.099964 2.818193 5.649633 5.437059 4.180226 5.390337 2.694318 6.431124 1.109615 5.571315 2.178239 5.851798 4.185281 6.481687 5.155650 6.514924 4.824294 4.444650 6.067499 4.705194 2.915810 2.603308 7.240054 6.975649 1.786973 0.000000 4.487681 5.091443 2.176791 6.129806 2.753013 5.607641 5.548016 3.612870 5.439686 2.798363 5.282120 1.115699 5.630004 2.175756 6.942822 4.103849 6.303859 5.128243 6.186191 6.278544 4.423800 3.265856 5.021482 6.515583 3.728960 2.561355 4.648297 6.281610 0.000000 3.372948 3.324599 2.112633 4.742133 2.662276 4.984619 4.130017 2.850291 3.783341 2.775224 3.544475 1.109026 4.043643 2.170308 5.742000 4.093560 5.413636 4.966016 4.893647 4.830947 3.850796 2.288234 3.478622 4.838795 3.798956 3.055669 3.024364 4.550209 1.782002 0.000000 4.984536 2.662365 4.741571 2.112653 3.324389 3.372911 4.966170 5.413298 4.093610 5.741614 2.170298 4.043422 1.109021 3.544115 2.775243 3.783235 2.850691 4.130011 5.991567 5.071173 6.444327 4.939687 4.443174 4.672883 6.510423 6.367092 2.580946 3.085047 4.919572 3.466628 0.000000 5.607339 2.752924 6.129146 2.176767 5.091248 4.487652 5.128250 6.303579 4.103862 6.942379 2.175752 5.629789 1.115700 5.281736 2.798419 5.439562 3.613327 5.548040 6.077623 4.999354 7.221366 5.859311 4.689205 4.261187 7.633558 7.660060 3.092450 2.474858 6.537459 4.919617 1.782003 0.000000 5.437601 5.649843 2.818251 6.099804 2.103159 4.985977 6.515455 5.155511 6.481966 4.185253 5.851796 2.178235 5.571021 1.109616 6.430656 2.694250 5.389914 4.180143 7.401299 6.892399 6.144227 5.069889 6.445532 7.528343 4.754791 4.407434 5.551252 6.958634 2.474800 3.085047 4.549799 6.281145 0.000000 4.447973 4.145350 2.626731 4.882182 2.178615 4.497642 5.286440 4.584802 5.172934 4.062774 4.450530 2.174442 4.079124 1.119744 5.286709 2.846485 4.494167 4.191068 6.293354 5.502349 5.679352 4.500114 5.369526 6.145574 4.654319 4.648886 4.426713 5.551163 3.092441 2.581019 3.023836 4.647694 1.786980 0.000000 8.587783 5.848798 8.205200 2.104127 5.360720 2.697871 8.333073 8.806463 7.071917 9.179079 4.582142 7.120646 3.418161 6.409400 1.105543 5.085519 2.164059 4.133362 9.216605 8.478998 9.749939 8.058124 7.177502 7.281882 10.080995 9.562989 4.654454 4.754654 7.634400 6.511067 3.798988 3.728861 7.239882 6.240591 0.000000 7.900606 5.144947 7.750672 2.174694 5.433940 3.414834 7.598478 8.399361 6.505321 8.790842 4.179776 6.924049 2.737801 6.136585 1.116782 5.158408 2.176991 4.673573 8.558090 7.528175 9.383117 7.833893 6.884075 6.683125 9.562134 9.366801 4.649049 4.407654 7.660114 6.367195 3.055541 2.561433 6.974740 5.661039 1.799755 0.000000 6.916243 5.768114 5.094436 4.562751 2.167290 2.866614 7.531085 6.991083 7.045834 6.505922 5.455140 4.184788 4.460135 2.709098 4.262134 1.120284 2.894667 2.198412 8.568154 7.699198 8.082408 6.662432 7.188101 7.866556 7.177480 6.883984 5.369361 6.445417 4.689231 4.443307 3.478611 5.021391 2.915674 2.607991 5.012825 4.723209 0.000000 7.569357 6.847321 5.255647 5.705789 2.118136 3.487293 8.378722 7.313183 7.941852 6.578568 6.510871 4.185128 5.770131 2.847923 5.533625 1.108590 4.144284 2.179507 9.327952 8.723816 8.331671 6.942240 7.866214 8.858876 7.281947 6.682873 6.145240 7.528079 4.261036 4.672754 4.838676 6.515450 2.603292 3.357402 6.084881 6.200171 1.787248 0.000000 7.008618 4.948184 6.055423 2.811043 3.358860 2.174581 7.179548 7.335070 6.379231 7.316954 4.308221 5.165866 2.918646 4.041705 2.180483 2.828836 1.118592 2.793240 8.230278 7.222365 8.414987 6.874786 6.662922 6.943115 8.057846 7.833988 4.500552 5.070485 5.859419 4.940064 2.288980 3.266637 4.704554 3.629679 3.084332 2.475632 2.252283 3.829901 0.000000 8.721552 6.469110 7.709594 3.442929 4.543005 2.122784 8.816645 8.974697 7.873062 8.961057 5.577631 6.684253 4.153036 5.523351 2.171231 3.665079 1.109376 2.887336 9.836954 8.874298 10.035277 8.414854 8.082558 8.332181 9.749742 9.383293 5.679431 6.144440 7.221575 6.444655 3.851330 4.424465 6.067055 5.281493 2.471145 2.485510 3.295386 4.491145 1.781529 0.000000 8.298489 6.909348 6.461938 4.713961 2.725815 2.094802 8.804757 7.916800 7.960724 7.554281 6.081640 5.069701 5.376589 4.160959 4.542456 2.173488 3.432389 1.106254 9.679170 9.278160 8.873136 7.220957 7.697890 8.722848 8.478793 7.527924 5.501246 6.891441 4.999195 5.070671 4.830654 6.278298 4.444638 4.750742 4.686695 5.499012 3.099866 2.487129 3.810591 3.827945 0.000000 8.922313 7.361285 7.120397 4.906742 3.432541 2.108864 9.398001 8.797434 8.612748 8.400636 6.594382 5.905919 5.525357 4.649123 4.234137 2.172608 2.803950 1.108670 10.376751 9.680098 9.836376 8.229421 8.567607 9.327842 9.216547 8.557929 6.292811 7.400938 6.077519 5.991469 4.893883 6.186489 4.824170 4.902432 4.439179 4.946477 2.502911 2.463389 3.120763 2.726171 1.784752 0.000000 1.029439 2.947062 2.359446 6.194066 5.142075 7.221367 2.129911 2.066366 2.975888 2.483803 4.234165 3.267274 4.887670 4.041116 7.175233 6.261205 7.081477 7.359984 3.001626 2.397838 2.947543 2.662216 3.410804 3.938281 2.715333 3.554848 4.460359 5.016139 4.188464 3.083833 4.414921 5.178516 4.695300 3.591597 8.150573 7.363461 6.099121 6.835747 6.288090 8.041253 7.764385 8.235692 0.000000 2.603543 1.032054 3.394538 4.021302 4.221485 5.494495 2.576612 3.256386 2.076526 3.939440 2.082280 3.323298 2.698413 3.699002 5.088819 5.244578 5.251085 5.985511 3.627788 2.833757 4.222980 3.016378 2.609374 2.965803 4.604850 4.745027 2.518253 2.977922 4.311127 2.611996 2.437373 3.088250 4.700915 3.195570 6.030022 5.301595 5.077626 6.099175 4.614111 6.267113 6.462581 6.887255 2.224828 0.000000 3.660473 5.213020 1.028514 7.169405 4.059014 6.952332 5.036977 3.371765 5.562294 2.093421 5.983656 2.087585 6.223348 2.641759 7.860943 5.063990 7.181244 6.469958 5.743850 5.441284 4.206491 3.799445 5.578078 6.649489 2.297297 2.630288 5.801741 7.013051 2.579243 2.977986 5.353166 6.799325 2.559059 2.767415 8.778019 8.274061 5.122597 5.152289 6.380493 8.010966 6.704967 7.236584 3.043781 4.227924 0.000000 6.952537 4.059028 7.169619 1.028514 5.213079 3.660086 6.470078 7.181704 5.064069 7.861544 2.641827 6.223891 2.087569 5.983716 2.093433 5.562028 3.371730 5.036610 7.236694 6.705074 8.011437 6.381122 5.122762 5.152256 8.778292 8.275224 2.767688 2.558994 6.800238 5.353918 2.977995 2.579144 7.013033 5.801471 2.297176 2.630452 5.577662 6.649234 3.799692 4.206386 5.440794 5.743469 6.726793 4.516470 7.939783 0.000000 5.494543 4.221416 4.021266 3.394650 1.032058 2.603569 5.985465 5.250685 5.244334 5.088810 3.698791 2.698495 3.323209 2.082324 3.939597 2.076526 3.256587 2.576487 6.886951 6.462965 6.266566 4.613340 5.077102 6.098902 6.030010 5.301760 3.195258 4.700669 3.088493 2.437385 2.611898 4.311048 2.977976 2.518236 4.605246 4.744975 2.609479 2.965772 3.016600 4.223191 2.833350 3.627726 4.979809 3.675413 4.516445 4.228084 0.000000 7.220877 5.141355 6.193704 2.358980 2.946887 1.029440 7.359322 7.080824 6.260333 7.175027 4.040237 4.887567 3.266625 4.233859 2.483875 2.975633 2.066388 2.129801 8.234814 7.764053 8.040476 6.287239 6.098051 6.834790 8.150257 7.363659 3.590636 4.694345 5.178802 4.414779 3.083272 4.187959 5.015885 4.459779 2.715837 3.554836 3.410365 3.938110 2.662090 2.947653 2.397769 3.001548 6.780920 4.979198 6.726409 3.043372 2.224582 0.000000 0.4961345 0.2296393 0.1651995 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= 235 235 235 235 235 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 14196 NPrTT= 69846 LenC2= 12773 LenP2D= 39736. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.81D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 233 233 233 233 233 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -802.213751488491 -802.305136708459 -0.091385219967 -802.578605252764 -0.273468544306 -802.585211020390 -0.006605767626 -802.590002596258 -0.004791575868 -802.590063159461 -0.000060563203 -802.590068342424 -0.000005182963 -802.590358266381 -0.000289923958 -802.590359560834 -0.000001294452 -802.590359489888 0.000000070946 -802.590359622911 -0.000000133022 -802.590359623743 -0.000000000832 -802.590359623863 -0.000000000120 -802.590359623851 0.000000000012 -802.590359624 14 7.996253582547e+02 -4.814496571156e+03 1.739397496923e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194326 IEndB= 194326 NGot= 402653184 MDV= 402533339 LenX= 402533339 LenY= 402475298 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. -1.71055555e-04 4.74060857e-04 -2.03815148e-05 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 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010636774 0.003126181 0.004047629 -0.003021241 0.010832499 -0.004733708 -0.002607245 0.009083682 -0.004682354 0.002639765 -0.008919771 0.004790067 0.003110415 -0.010850983 0.004749589 -0.010630148 -0.003011598 -0.003992514 0.000824972 0.007811087 -0.007978513 0.004623793 -0.010930070 -0.005808570 -0.005932337 -0.005887249 -0.010858192 -0.005006543 -0.000557398 -0.006112955 0.003434888 -0.006963831 -0.010073467 0.002708428 -0.007360595 -0.011034298 -0.002751327 0.007450002 0.010907819 -0.003472094 0.006925413 0.010044240 0.005038543 0.000511763 0.006063118 0.005967686 0.005883776 0.010912241 -0.004624835 0.010933700 0.005834325 -0.000842781 -0.007939736 0.007995879 -0.009840523 0.007564948 0.011604546 0.001508468 0.002891519 -0.005571432 -0.011139429 -0.002401456 0.011478570 0.004997678 0.005246804 0.002238646 -0.001715141 -0.003185357 0.016191623 -0.001377036 0.006760723 0.000641165 -0.006004834 -0.002040122 -0.005081813 -0.004800513 -0.003212583 0.016006335 0.006560044 -0.002140837 0.013493859 -0.001097777 0.007663927 0.001157925 0.005095544 -0.003401048 0.013800147 -0.000960287 0.007349038 0.000834979 0.000944821 -0.007395124 -0.000849639 -0.005104011 0.003342069 -0.013714296 0.001090249 -0.007660088 -0.001155873 -0.006565299 0.002146982 -0.013500285 0.006022346 0.002047367 0.005091278 0.004785680 0.003200777 -0.015992196 0.001703703 0.003194181 -0.016224003 0.001389019 -0.006761016 -0.000644744 -0.005021526 -0.005256226 -0.002261571 0.011162726 0.002400307 -0.011494548 -0.001500820 -0.002860064 0.005500155 0.009814092 -0.007584964 -0.011588018 -0.000448249 -0.004889203 -0.010413537 -0.004110251 -0.009402474 -0.008312339 0.000329025 -0.007971741 -0.006168394 -0.000341603 0.007868184 0.006145823 0.004099228 0.009463125 0.008323272 0.000427962 0.004885485 0.010394032 0.016224003 0.007076247 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -802.622579072852 -802.622599566780 -0.000020493928 -802.622599499675 0.000000067105 -802.622599696897 -0.000000197223 -802.622599702019 -0.000000005121 -802.622599702832 -0.000000000814 -802.622599702898 -0.000000000066 -802.622599703 7 7.984981801106e+02 -4.787536483312e+03 1.726219652185e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194326 IEndB= 194326 NGot= 402653184 MDV= 402533339 LenX= 402533339 LenY= 402475298 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 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 -13.985698 -13.985693 -13.974236 -13.974235 -13.963273 -13.963263 -9.920016 -9.920015 -9.918298 -9.918294 -9.917871 -9.917870 -9.911505 -9.911502 -9.910410 -9.910398 -9.908438 -9.908432 -0.836152 -0.830072 -0.824653 -0.811208 -0.798588 -0.788303 -0.692672 -0.669768 -0.666685 -0.626646 -0.619966 -0.594815 -0.555167 -0.550745 -0.541455 -0.533760 -0.520916 -0.513167 -0.449627 -0.441564 -0.434532 -0.434048 -0.431271 -0.421758 -0.415302 -0.411941 -0.408720 -0.396323 -0.385353 -0.380560 -0.373364 -0.371361 -0.359241 -0.347513 -0.345511 -0.339336 -0.333604 -0.330590 -0.316160 -0.314715 -0.309828 -0.303469 -0.301554 -0.301412 -0.295679 -0.294732 -0.289042 -0.287895 -0.180412 -0.179783 -0.167008 -0.164236 -0.151229 -0.149114 0.027173 0.044353 0.060519 0.065733 0.086788 0.093223 0.096621 0.097511 0.104815 0.115396 0.116478 0.122177 0.124085 0.128837 0.133115 0.133917 0.138850 0.148013 0.149365 0.152584 0.155628 0.158657 0.164811 0.164863 0.169051 0.174182 0.177541 0.183755 0.186702 0.189493 0.193933 0.195893 0.197265 0.200042 0.202487 0.205656 0.210187 0.215716 0.217390 0.217674 0.223221 0.234717 0.239853 0.241050 0.245175 0.249556 0.256820 0.259391 0.280640 0.293973 0.304864 0.306974 0.321748 0.323075 0.327764 0.332044 0.339591 0.341937 0.348641 0.360724 0.364954 0.369437 0.376956 0.377382 0.382011 0.387745 0.392540 0.394765 0.398441 0.419740 0.428859 0.432314 0.445278 0.451386 0.468929 0.477553 0.482882 0.487795 0.492235 0.503500 0.507724 0.530374 0.540467 0.556167 0.603267 0.622402 0.628887 0.643264 0.658323 0.664016 0.686628 0.730364 0.742085 0.756808 0.785511 0.788729 0.804231 0.818292 0.834057 0.857068 0.860677 0.865545 0.871034 0.896742 0.907284 0.911897 0.922109 0.927196 0.934884 0.950078 0.966190 0.972812 0.990411 0.996426 1.007613 1.011168 1.044649 1.051643 1.060354 1.061577 1.086523 1.096270 1.098797 1.101547 1.106252 1.110482 1.122359 1.132343 1.145756 1.148778 1.153433 1.161377 1.181718 1.182344 1.203221 1.228264 1.241955 1.242119 1.298738 1.313201 1.335726 1.336544 1.366157 1.396914 1.454050 1.489352 1.516295 1.581166 1.590291 1.593779 22.488191 22.513536 22.519192 22.552768 22.559524 22.582426 22.620147 22.632550 22.637695 22.649491 22.654612 22.658138 31.495016 31.496511 31.513678 31.514087 31.526638 31.528292 22.049724 22.049725 22.048969 22.048980 22.049171 22.049170 15.958719 15.958778 15.958506 15.958572 15.958423 15.958567 15.958882 15.958883 15.959044 15.959045 15.958816 15.958815 1.669035 1.705284 1.700572 1.786439 1.802191 1.895769 1.450009 1.558878 1.528981 1.600738 1.587528 1.552314 1.501643 1.365386 1.316936 1.474051 1.361749 1.429133 1.154037 1.114293 1.201535 1.051956 1.154006 1.116080 1.206880 1.192269 1.279215 1.221262 1.254703 1.192323 1.288159 1.303980 1.237528 1.154050 1.286877 1.257543 1.355315 1.256946 1.259829 1.192399 1.315271 1.288501 1.370039 1.280782 1.227389 1.398626 1.422511 1.274636 1.589339 1.599395 1.601593 1.652474 1.689448 1.720471 1.025800 1.295786 1.222705 0.996909 1.123642 1.179076 1.181156 1.222147 1.239902 1.380970 1.457504 1.268811 1.043841 1.154977 1.175785 1.544816 1.391225 1.216872 1.158293 1.324521 1.274015 1.227466 1.256870 1.233950 1.395791 1.417780 1.478898 1.368669 1.344238 1.266903 1.507350 1.248850 1.307121 1.402021 1.222051 1.277677 1.426796 1.558472 1.512836 1.409680 1.505452 1.397403 1.649565 1.322883 1.490187 1.613673 1.634808 1.345203 1.522760 1.536703 1.493893 1.141286 1.610427 1.642309 1.655424 1.381315 1.766074 1.849913 1.769884 1.965764 2.011723 2.390184 2.210861 1.974665 2.290786 1.813940 2.296832 1.871647 2.176045 2.511906 2.137545 2.111472 2.508433 2.009419 1.755020 2.511906 2.179057 2.207299 2.261056 2.084979 2.378712 2.186206 2.143848 1.915189 2.207399 2.049860 2.199848 2.045690 2.072240 2.266771 2.132031 2.257729 2.168796 2.418588 2.262816 2.353993 2.371823 2.633804 2.721567 2.714735 2.737130 2.834286 2.995416 2.822383 2.752628 2.785812 2.877094 2.933392 2.938790 2.943790 2.631587 2.958402 3.010191 2.959149 3.000966 2.794827 2.732380 2.841403 2.662448 2.682371 2.687918 2.653635 2.574343 2.694545 2.689906 2.707778 2.722488 2.618419 2.689767 2.776244 2.704503 2.639169 2.653469 2.758238 2.895477 3.011105 2.800262 2.905982 2.781056 2.836827 2.754410 2.849605 2.827377 3.052785 3.685007 3.703344 3.496667 3.378625 3.524426 3.441017 57.406107 57.407349 57.405249 57.407108 57.408942 57.413162 57.378782 57.384537 57.381944 57.384788 57.384309 57.383572 80.073307 80.073174 80.073020 80.073253 80.072115 80.072355 7.984981801106D+02 PT12605.800S Tue May 9 02:07:39 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 N N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.263517 -0.257901 -0.241666 -0.241607 -0.257906 -0.263464 -0.417690 -0.405954 -0.388529 -0.437631 -0.409238 -0.406144 -0.406115 -0.409248 -0.437649 -0.388482 -0.406000 -0.417688 0.172463 0.227008 0.199624 0.232470 0.183824 0.221623 0.209431 0.187449 0.205876 0.194953 0.210031 0.203984 0.204036 0.209931 0.194935 0.205870 0.209439 0.187432 0.183830 0.221624 0.232489 0.199641 0.226953 0.172427 0.256261 0.275474 0.247813 0.247811 0.275453 0.256274 0.00000 -13.96326 -9.92002 -9.92002 -9.91830 -9.91829 -9.91787 -9.91787 -9.91150 -9.91150 -9.91041 -9.91040 -9.90844 -9.90843 -0.83615 -0.83007 -0.82465 -0.81121 -0.79859 -0.78830 -0.69267 -0.66977 -0.66668 -0.62665 -0.61997 -0.59481 -0.55517 -0.55075 -0.54146 -0.53376 -0.52092 -0.51317 -0.44963 -0.44156 -0.43453 -0.43405 -0.43127 -0.42176 -0.41530 -0.41194 -0.40872 -0.39632 -0.38535 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.15927 0.83116 0.82718 0.72637 1.18673 0.91270 0.96977 0.42445 0.08476 0.18118 1.15935 0.83100 0.83264 0.76270 0.89385 1.04085 1.10937 0.07457 0.22251 0.36208 1.15935 0.83107 0.82961 0.76275 0.89637 1.10609 1.04088 0.08694 0.34002 0.28620 1.15935 0.83107 0.82961 0.76277 0.89636 1.10599 1.04098 0.08694 0.33992 0.28633 1.15935 0.83100 0.83264 0.76269 0.89386 1.04083 1.10937 0.07458 0.22249 0.36208 1.15927 0.83116 0.82719 0.72639 1.18661 0.91275 0.96981 0.42430 0.08481 0.18121 1.17433 0.81425 0.73028 0.62651 0.90097 0.79320 0.93438 0.17302 0.07710 0.21595 1.17433 0.81429 0.73258 0.60718 0.93563 0.85118 0.84341 0.22989 0.04884 0.10369 1.17435 0.81427 0.73256 0.61152 0.81382 0.92205 0.88716 0.03426 0.21968 0.14957 1.17434 0.81421 0.73164 0.62683 0.82770 0.89213 0.90384 0.09739 0.14588 0.20365 1.17433 0.81425 0.73090 0.62768 0.81751 0.93234 0.87812 0.03850 0.22032 0.14881 1.17434 0.81421 0.73123 0.62998 0.80999 0.94015 0.87660 0.03743 0.22244 0.13676 1.17434 0.81421 0.73123 0.63000 0.80996 0.94015 0.87663 0.03742 0.22243 0.13679 1.17433 0.81425 0.73090 0.62770 0.81753 0.93234 0.87810 0.03851 0.22031 0.14881 1.17434 0.81421 0.73164 0.62681 0.82773 0.89212 0.90382 0.09743 0.14584 0.20362 1.17435 0.81427 0.73255 0.61152 0.81380 0.92206 0.88720 0.03426 0.21969 0.14957 1.17433 0.81429 0.73257 0.60718 0.93562 0.85124 0.84335 0.22988 0.04888 0.10365 1.17433 0.81425 0.73028 0.62651 0.90101 0.79321 0.93436 0.17308 0.07710 0.21595 0.51478 0.28690 0.51361 0.25668 0.51504 0.27304 0.51615 0.29559 0.51364 0.30811 0.51516 0.27049 0.51406 0.25852 0.51264 0.30298 0.51096 0.29782 0.51612 0.28131 0.51194 0.27231 0.51766 0.28010 0.51766 0.28009 0.51194 0.27231 0.51611 0.28130 0.51096 0.29781 0.51407 0.25853 0.51264 0.30298 0.51364 0.30811 0.51517 0.27049 0.51616 0.29560 0.51504 0.27304 0.51361 0.25666 0.51479 0.28690 0.49468 0.21483 0.50448 0.24993 0.50630 0.22862 0.50630 0.22862 0.50448 0.24994 0.49467 0.21482 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 47 48 N N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.303559 -0.288911 -0.339275 -0.339321 -0.288898 -0.303499 -0.440001 -0.340994 -0.359243 -0.417624 -0.382769 -0.373140 -0.373162 -0.382787 -0.417569 -0.359266 -0.340995 -0.440078 0.198313 0.229714 0.211916 0.188256 0.178245 0.214348 0.227414 0.184376 0.191226 0.202579 0.215742 0.202238 0.202245 0.215750 0.202586 0.191231 0.227397 0.184377 0.178253 0.214346 0.188240 0.211924 0.229729 0.198311 0.290496 0.245594 0.265080 0.265085 0.245579 0.290502 0.00000 -9.77483082e-05 -1.00426083e-04 -4.02533340e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0002 -0.0003 -0.0010 0.0011 -122.5161 -104.7644 -116.4902 7.0596 -9.4890 6.1679 -7.9259 9.8258 -1.9000 7.0596 -9.4890 6.1679 0.0163 0.0044 0.0064 0.0048 -0.0072 -0.0142 -0.0048 -0.0040 -0.0010 -0.0131 -6153.9612 -2528.6421 -388.2474 49.9794 -124.9061 96.3082 100.4475 85.0706 13.7645 -1275.8845 -1049.1546 -513.6449 20.5215 39.0248 19.6379 0 -802.6225997 9.706E-9 2.92E-5 -5.8926826,7.3052761,-1.4125934,5.248662,-7.054806,4.5856672 C01 [X(C12H30N6)] -0.0000977 -0.0001004 -0.0004025 @ 0.000018181 0.000062877 0.000022837 0.000016881 0.000002264 0.000058911 -0.000009736 0.000010183 0.000039013 0.000011892 -0.000009733 -0.000055189 -0.000023005 -0.000009144 -0.000068963 -0.000005802 -0.000044375 -0.000026886 -0.000053016 -0.000056458 -0.000069797 -0.000042945 0.000029945 0.000026590 0.000079285 0.000012111 0.000003820 0.000040451 -0.000096221 0.000018971 -0.000069399 0.000024898 -0.000038957 -0.000059343 -0.000004799 -0.000019639 0.000059420 0.000011498 0.000010856 0.000068307 -0.000013019 0.000044472 -0.000033599 0.000104422 0.000009541 -0.000074293 -0.000036066 0.000013116 0.000015750 -0.000037938 -0.000021006 0.000069645 0.000048457 0.000041466 0.000003755 0.000028333 -0.000005215 0.000003604 -0.000004040 0.000002316 0.000011866 -0.000013198 0.000004038 -0.000015258 0.000014315 -0.000038041 -0.000012050 -0.000005276 -0.000012080 0.000010294 -0.000016254 -0.000008469 0.000010144 0.000025331 -0.000009790 -0.000004314 0.000004264 -0.000027330 0.000012352 -0.000010185 0.000013858 0.000006528 -0.000006475 0.000006701 -0.000006424 0.000009001 0.000010836 0.000006692 -0.000004626 -0.000012150 -0.000001927 -0.000000198 0.000009953 0.000003032 -0.000011108 -0.000011011 -0.000002025 0.000008497 -0.000004194 -0.000013386 0.000008059 -0.000013360 -0.000007631 -0.000016182 0.000013338 -0.000003194 -0.000006227 0.000033125 0.000011163 0.000003541 0.000021517 -0.000013492 0.000013387 0.000004087 0.000012904 -0.000016224 0.000032840 -0.000013276 0.000008197 0.000004161 -0.000006760 0.000002531 -0.000009488 -0.000001677 -0.000032296 0.000009200 -0.000000810 0.000025812 0.000012195 -0.000010648 0.000029231 0.000008426 0.000017547 -0.000010555 -0.000011598 -0.000016370 0.000010279 0.000011899 0.000003667 -0.000033176 -0.000013152 0.000007016 -0.000003662 -0.000011769 228.1685999999999 AuxInfo=1/0/N:7,9,8,10,11,13,12,14,15,17,16,18,1,2,3,4,5,6/E:(1,2,3,4,5,6,7,8,9,10,11,12)(13,14,15,16,17,18)/rA:48NNNNNNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;s2s7;s3s8;s2;s3;s4s11;s5s12;s4;s5;s6s15;s6s16;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s1;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000041779 EM64L-G09RevD.01 9-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C12H30N6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1685999999999 0 1 AuxInfo=1/0/N:7,9,8,10,11,13,12,14,15,17,16,18,1,2,3,4,5,6/E:(1,2,3,4,5,6,7,8,9,10,11,12)(13,14,15,16,17,18)/rA:48NNNNNNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;s2s7;s3s8;s2;s3;s4s11;s5s12;s4;s5;s6s15;s6s16;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s1;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8042.inp" -scrdir="/scratch/" chk=000041779-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 000041779 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 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000106 0.000034 0.016839 0.004720 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.500596e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1460.1960446239 240 552 240 72 72 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 48 48 48 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 0 0 228.1685999999999 AuxInfo=1/0/N:7,9,8,10,11,13,12,14,15,17,16,18,1,2,3,4,5,6/E:(1,2,3,4,5,6,7,8,9,10,11,12)(13,14,15,16,17,18)/rA:48NNNNNNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;s2s7;s3s8;s2;s3;s4s11;s5s12;s4;s5;s6s15;s6s16;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s1;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.051145 0.000000 2.876071 4.332529 0.000000 6.548559 3.781611 6.471424 0.000000 5.747766 4.925739 3.781562 4.332509 0.000000 7.773533 5.747606 6.548419 2.875750 3.051137 0.000000 1.471489 2.493197 4.192635 6.250917 6.451865 7.984886 0.000000 1.468529 3.729071 2.497376 6.791631 5.444778 7.712118 2.522570 0.000000 2.568440 1.477465 4.606473 4.978317 5.916903 6.976887 1.555584 3.154130 0.000000 2.454898 4.685901 1.484915 7.307428 4.983502 7.671289 3.829800 1.544151 4.476926 0.000000 4.351058 1.475769 5.100056 2.488580 4.606107 4.748070 3.840025 4.708953 2.492728 5.574852 0.000000 3.722403 4.189819 1.481713 5.506123 2.479698 5.284886 4.757971 3.166341 4.682925 2.508429 4.523586 0.000000 5.284825 2.479711 5.505783 1.481718 4.189645 3.722206 4.964340 5.741627 3.834650 6.319799 1.540478 4.810683 0.000000 4.748484 4.606285 2.488545 5.099986 1.475772 4.350957 5.677207 4.528962 5.487523 3.853246 4.746260 1.540474 4.523349 0.000000 7.671316 4.983571 7.307108 1.484943 4.685827 2.454904 7.463638 7.981181 6.299426 8.326045 3.853311 6.319902 2.508474 5.574541 0.000000 6.977226 5.917033 4.978251 4.606192 1.477454 2.568305 7.639043 6.821613 7.079823 6.299331 5.487324 3.834608 4.682736 2.492699 4.476573 0.000000 7.712468 5.445192 6.791423 2.497420 3.729014 1.468554 7.795723 7.927442 6.821941 7.981187 4.529177 5.741715 3.166656 4.708729 1.544135 3.153793 0.000000 7.984962 6.451775 6.250774 4.192336 2.493107 1.471461 8.451076 7.795210 7.638717 7.463482 5.676798 4.964242 4.757803 3.839941 3.829737 1.555560 2.522513 0.000000 2.108908 3.432628 4.906998 7.120498 7.361119 8.922012 1.108671 2.804002 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6.578675 7.941826 7.313538 8.378345 2.463541 2.486984 4.491559 3.830492 1.787235 0.000000 2.697692 5.360514 2.104159 8.205221 5.848804 8.587678 4.133258 2.164150 5.085672 1.105550 6.409438 3.418192 7.120230 4.582151 9.178754 7.071902 8.806266 8.332979 4.439208 4.686392 2.471419 3.084444 5.013392 6.085047 0.000000 3.414800 5.434281 2.174604 7.751463 5.144928 7.900839 4.673641 2.176978 5.158958 1.116778 6.137283 2.737760 6.924327 4.179652 8.791284 6.505201 8.399613 7.598393 4.946437 5.499002 2.485342 2.475813 4.724122 6.200772 1.799763 0.000000 4.497896 2.178625 4.882549 2.626864 4.145117 4.447392 4.191124 4.494565 2.846451 5.287372 1.119743 4.079557 2.174449 4.450607 4.062891 5.172589 4.584873 5.285779 4.902359 4.750889 5.281801 3.630138 2.607894 3.357269 6.241045 5.662119 0.000000 4.986113 2.103126 6.099964 2.818193 5.649633 5.437059 4.180226 5.390337 2.694318 6.431124 1.109615 5.571315 2.178239 5.851799 4.185281 6.481687 5.155651 6.514924 4.824294 4.444649 6.067499 4.705194 2.915810 2.603307 7.240054 6.975649 1.786973 0.000000 4.487681 5.091444 2.176791 6.129807 2.753014 5.607641 5.548016 3.612870 5.439686 2.798363 5.282121 1.115700 5.630004 2.175756 6.942823 4.103849 6.303859 5.128244 6.186191 6.278544 4.423801 3.265857 5.021483 6.515584 3.728960 2.561355 4.648297 6.281610 0.000000 3.372948 3.324599 2.112633 4.742134 2.662276 4.984620 4.130017 2.850291 3.783341 2.775224 3.544476 1.109026 4.043643 2.170309 5.742000 4.093560 5.413636 4.966017 4.893648 4.830947 3.850796 2.288234 3.478622 4.838796 3.798956 3.055669 3.024364 4.550209 1.782002 0.000000 4.984536 2.662365 4.741571 2.112653 3.324388 3.372911 4.966170 5.413298 4.093610 5.741614 2.170298 4.043422 1.109021 3.544116 2.775242 3.783236 2.850691 4.130011 5.991568 5.071173 6.444327 4.939687 4.443174 4.672883 6.510423 6.367092 2.580946 3.085047 4.919572 3.466629 0.000000 5.607339 2.752924 6.129146 2.176767 5.091247 4.487651 5.128250 6.303579 4.103862 6.942379 2.175752 5.629788 1.115700 5.281736 2.798417 5.439561 3.613327 5.548039 6.077623 4.999354 7.221366 5.859311 4.689205 4.261187 7.633558 7.660060 3.092450 2.474858 6.537459 4.919617 1.782003 0.000000 5.437601 5.649843 2.818251 6.099804 2.103159 4.985978 6.515454 5.155511 6.481966 4.185253 5.851797 2.178234 5.571021 1.109616 6.430656 2.694250 5.389914 4.180144 7.401299 6.892399 6.144227 5.069889 6.445533 7.528343 4.754790 4.407433 5.551252 6.958634 2.474800 3.085047 4.549800 6.281145 0.000000 4.447973 4.145351 2.626732 4.882182 2.178615 4.497642 5.286440 4.584803 5.172934 4.062774 4.450531 2.174442 4.079124 1.119744 5.286709 2.846485 4.494167 4.191068 6.293355 5.502349 5.679353 4.500115 5.369527 6.145575 4.654319 4.648886 4.426713 5.551164 3.092442 2.581019 3.023836 4.647694 1.786980 0.000000 8.587783 5.848798 8.205200 2.104127 5.360720 2.697871 8.333073 8.806463 7.071917 9.179080 4.582142 7.120647 3.418161 6.409401 1.105543 5.085519 2.164059 4.133362 9.216605 8.478999 9.749940 8.058125 7.177502 7.281882 10.080995 9.562989 4.654455 4.754655 7.634401 6.511068 3.798988 3.728861 7.239883 6.240591 0.000000 7.900606 5.144946 7.750672 2.174694 5.433939 3.414833 7.598478 8.399361 6.505320 8.790842 4.179776 6.924048 2.737801 6.136585 1.116781 5.158407 2.176991 4.673572 8.558089 7.528175 9.383117 7.833892 6.884075 6.683124 9.562134 9.366801 4.649049 4.407654 7.660113 6.367195 3.055540 2.561432 6.974739 5.661039 1.799755 0.000000 6.916243 5.768115 5.094436 4.562751 2.167290 2.866614 7.531085 6.991083 7.045834 6.505922 5.455141 4.184788 4.460135 2.709098 4.262134 1.120284 2.894667 2.198412 8.568155 7.699198 8.082409 6.662432 7.188102 7.866556 7.177481 6.883985 5.369362 6.445417 4.689231 4.443307 3.478611 5.021390 2.915674 2.607991 5.012825 4.723209 0.000000 7.569356 6.847321 5.255647 5.705789 2.118136 3.487294 8.378721 7.313182 7.941852 6.578567 6.510872 4.185127 5.770130 2.847923 5.533625 1.108590 4.144284 2.179507 9.327952 8.723815 8.331671 6.942240 7.866214 8.858875 7.281947 6.682873 6.145241 7.528079 4.261036 4.672754 4.838676 6.515449 2.603292 3.357401 6.084882 6.200170 1.787248 0.000000 7.008618 4.948184 6.055424 2.811044 3.358860 2.174581 7.179548 7.335070 6.379232 7.316955 4.308222 5.165866 2.918646 4.041706 2.180483 2.828836 1.118593 2.793239 8.230279 7.222365 8.414987 6.874786 6.662922 6.943115 8.057846 7.833988 4.500552 5.070485 5.859420 4.940065 2.288981 3.266637 4.704554 3.629679 3.084332 2.475632 2.252282 3.829901 0.000000 8.721552 6.469110 7.709595 3.442929 4.543005 2.122783 8.816645 8.974697 7.873062 8.961057 5.577631 6.684254 4.153036 5.523352 2.171231 3.665079 1.109376 2.887335 9.836954 8.874298 10.035278 8.414854 8.082558 8.332181 9.749742 9.383293 5.679432 6.144440 7.221575 6.444656 3.851331 4.424464 6.067056 5.281493 2.471145 2.485509 3.295387 4.491146 1.781529 0.000000 8.298489 6.909348 6.461938 4.713961 2.725815 2.094803 8.804757 7.916800 7.960723 7.554281 6.081641 5.069701 5.376589 4.160959 4.542457 2.173488 3.432389 1.106255 9.679170 9.278160 8.873136 7.220957 7.697890 8.722847 8.478793 7.527924 5.501246 6.891441 4.999195 5.070671 4.830655 6.278297 4.444638 4.750742 4.686696 5.499012 3.099866 2.487129 3.810592 3.827946 0.000000 8.922313 7.361285 7.120397 4.906742 3.432541 2.108863 9.398000 8.797433 8.612748 8.400636 6.594382 5.905919 5.525356 4.649123 4.234137 2.172608 2.803949 1.108669 10.376750 9.680098 9.836376 8.229421 8.567606 9.327841 9.216547 8.557928 6.292811 7.400937 6.077519 5.991469 4.893883 6.186487 4.824170 4.902431 4.439179 4.946476 2.502911 2.463389 3.120762 2.726171 1.784752 0.000000 1.029438 2.947062 2.359446 6.194066 5.142075 7.221367 2.129910 2.066366 2.975888 2.483804 4.234165 3.267274 4.887670 4.041117 7.175232 6.261205 7.081477 7.359984 3.001626 2.397838 2.947542 2.662215 3.410805 3.938280 2.715333 3.554848 4.460358 5.016138 4.188464 3.083833 4.414920 5.178516 4.695300 3.591598 8.150573 7.363461 6.099121 6.835747 6.288090 8.041253 7.764385 8.235692 0.000000 2.603543 1.032055 3.394538 4.021302 4.221484 5.494494 2.576612 3.256386 2.076526 3.939441 2.082280 3.323298 2.698412 3.699003 5.088818 5.244578 5.251085 5.985511 3.627789 2.833757 4.222980 3.016378 2.609374 2.965803 4.604850 4.745027 2.518253 2.977922 4.311128 2.611997 2.437373 3.088250 4.700915 3.195570 6.030022 5.301594 5.077626 6.099175 4.614111 6.267113 6.462580 6.887254 2.224828 0.000000 3.660472 5.213021 1.028515 7.169406 4.059015 6.952333 5.036977 3.371765 5.562294 2.093421 5.983657 2.087585 6.223348 2.641759 7.860943 5.063990 7.181245 6.469959 5.743850 5.441284 4.206491 3.799445 5.578079 6.649489 2.297297 2.630288 5.801741 7.013051 2.579243 2.977986 5.353166 6.799325 2.559059 2.767416 8.778020 8.274061 5.122598 5.152289 6.380494 8.010967 6.704967 7.236583 3.043781 4.227925 0.000000 6.952537 4.059027 7.169618 1.028513 5.213078 3.660086 6.470077 7.181703 5.064069 7.861544 2.641826 6.223890 2.087569 5.983716 2.093433 5.562027 3.371730 5.036610 7.236694 6.705074 8.011437 6.381121 5.122761 5.152255 8.778292 8.275224 2.767688 2.558993 6.800238 5.353918 2.977994 2.579143 7.013033 5.801471 2.297176 2.630452 5.577662 6.649233 3.799692 4.206387 5.440795 5.743468 6.726792 4.516470 7.939783 0.000000 5.494542 4.221416 4.021266 3.394650 1.032057 2.603570 5.985464 5.250684 5.244333 5.088810 3.698791 2.698494 3.323209 2.082324 3.939598 2.076526 3.256587 2.576487 6.886951 6.462964 6.266566 4.613340 5.077101 6.098901 6.030010 5.301760 3.195258 4.700669 3.088493 2.437385 2.611898 4.311047 2.977976 2.518235 4.605247 4.744974 2.609479 2.965772 3.016601 4.223191 2.833351 3.627726 4.979809 3.675413 4.516445 4.228084 0.000000 7.220877 5.141355 6.193705 2.358980 2.946887 1.029440 7.359322 7.080824 6.260333 7.175028 4.040237 4.887567 3.266625 4.233859 2.483875 2.975634 2.066387 2.129801 8.234814 7.764054 8.040476 6.287239 6.098051 6.834790 8.150258 7.363660 3.590636 4.694345 5.178803 4.414779 3.083272 4.187958 5.015886 4.459779 2.715837 3.554835 3.410365 3.938110 2.662091 2.947653 2.397769 3.001547 6.780920 4.979198 6.726410 3.043372 2.224583 0.000000 C12H30N6 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 0 0 228.1685999999999 AuxInfo=1/0/N:7,9,8,10,11,13,12,14,15,17,16,18,1,2,3,4,5,6/E:(1,2,3,4,5,6,7,8,9,10,11,12)(13,14,15,16,17,18)/rA:48NNNNNNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;s2s7;s3s8;s2;s3;s4s11;s5s12;s4;s5;s6s15;s6s16;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s1;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4961345 0.2296393 0.1651995 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= 14196 NPrTT= 69846 LenC2= 12773 LenP2D= 39736. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.81D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 233 233 233 233 233 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -802.286598550612 -802.376672160898 -0.090073610286 -802.612957481857 -0.236285320959 -802.617730360661 -0.004772878804 -802.622505558166 -0.004775197505 -802.622555712800 -0.000050154634 -802.622561176256 -0.000005463456 -802.622619233431 -0.000058057175 -802.622619530604 -0.000000297173 -802.622619535523 -0.000000004919 -802.622619577488 -0.000000041964 -802.622619578600 -0.000000001113 -802.622619578673 -0.000000000072 -802.622619579 13 7.984980940890e+02 -4.787536354102e+03 1.726219595810e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425391034. IVT= 194734 IEndB= 194734 NGot= 939524096 MDV= 521131703 LenX= 521131703 LenY= 521073662 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523372 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425210134. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 1.57D+02 1.92D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 9.13D+00 3.95D-01. 144 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 2.10D-02 1.12D-02. 144 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 4.25D-06 1.56D-04. 57 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 1.79D-10 1.09D-06. 3 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 5.81D-15 4.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 636 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.940 1.882 178.943 -3.800 -0.553 139.362 273.292 3.278 264.385 -3.539 -4.928 253.885 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4250.500S Tue May 9 02:25:27 2017 -13.98570 -13.98569 -13.97424 -13.97424 -13.96327 -13.96326 -9.92002 -9.92002 -9.91830 -9.91829 -9.91787 -9.91787 -9.91151 -9.91150 -9.91041 -9.91040 -9.90844 -9.90843 -0.83615 -0.83007 -0.82465 -0.81121 -0.79859 -0.78830 -0.69267 -0.66977 -0.66669 -0.62665 -0.61997 -0.59481 -0.55517 -0.55074 -0.54145 -0.53376 -0.52092 -0.51317 -0.44963 -0.44156 -0.43453 -0.43405 -0.43127 -0.42176 -0.41530 -0.41194 -0.40872 -0.39632 -0.38535 -0.38056 -0.37336 -0.37136 -0.35924 -0.34751 -0.34551 -0.33933 -0.33360 -0.33059 -0.31616 -0.31471 -0.30983 -0.30347 -0.30155 -0.30141 -0.29568 -0.29473 -0.28904 -0.28789 -0.18041 -0.17979 -0.16701 -0.16424 -0.15123 -0.14911 0.02718 0.04435 0.06052 0.06573 0.08679 0.09322 0.09662 0.09751 0.10481 0.11540 0.11648 0.12218 0.12408 0.12884 0.13311 0.13392 0.13885 0.14801 0.14936 0.15258 0.15563 0.15866 0.16481 0.16486 0.16905 0.17418 0.17754 0.18375 0.18670 0.18949 0.19393 0.19589 0.19727 0.20004 0.20249 0.20566 0.21019 0.21571 0.21739 0.21767 0.22322 0.23472 0.23985 0.24105 0.24517 0.24955 0.25682 0.25939 0.28064 0.29397 0.30486 0.30697 0.32174 0.32307 0.32776 0.33204 0.33959 0.34194 0.34864 0.36072 0.36495 0.36943 0.37695 0.37738 0.38201 0.38774 0.39254 0.39476 0.39844 0.41974 0.42886 0.43231 0.44527 0.45138 0.46892 0.47755 0.48288 0.48779 0.49224 0.50350 0.50772 0.53037 0.54046 0.55616 0.60327 0.62240 0.62889 0.64327 0.65832 0.66402 0.68662 0.73036 0.74209 0.75681 0.78551 0.78873 0.80423 0.81829 0.83406 0.85707 0.86068 0.86554 0.87104 0.89674 0.90728 0.91189 0.92211 0.92720 0.93488 0.95008 0.96619 0.97281 0.99041 0.99643 1.00761 1.01117 1.04465 1.05164 1.06036 1.06158 1.08652 1.09627 1.09880 1.10155 1.10625 1.11048 1.12236 1.13234 1.14576 1.14878 1.15343 1.16138 1.18172 1.18234 1.20322 1.22826 1.24195 1.24212 1.29874 1.31320 1.33573 1.33655 1.36616 1.39692 1.45405 1.48935 1.51630 1.58117 1.59029 1.59378 22.48819 22.51354 22.51919 22.55277 22.55952 22.58243 22.62015 22.63255 22.63770 22.64949 22.65461 22.65814 31.49501 31.49651 31.51368 31.51409 31.52664 31.52829 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 47 48 N N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.303529 -0.288925 -0.339274 -0.339320 -0.288912 -0.303469 -0.440004 -0.341076 -0.359266 -0.417587 -0.382730 -0.373161 -0.373183 -0.382748 -0.417532 -0.359289 -0.341077 -0.440080 0.198318 0.229718 0.211932 0.188273 0.178252 0.214349 0.227410 0.184372 0.191217 0.202569 0.215735 0.202243 0.202251 0.215744 0.202577 0.191223 0.227392 0.184373 0.178259 0.214347 0.188256 0.211940 0.229732 0.198317 0.290496 0.245608 0.265080 0.265084 0.245593 0.290502 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 N N N N N N C C C C C C C C C C C C -0.013033 -0.043317 -0.074195 -0.074236 -0.043319 -0.012967 -0.011968 0.059129 0.033335 -0.005806 0.011056 0.044818 0.044811 0.011052 -0.005767 0.033318 0.059120 -0.012032 0.00000 8.87270611e-05 -9.72648867e-05 4.07066651e-04 2.05939783e+02 1.88174025e+00 1.78943303e+02 -3.79963176e+00 -5.52682866e-01 1.39362297e+02 -5.2980 -0.0007 0.0003 0.0007 7.1859 11.9953 28.0148 42.4916 55.7863 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.0148 42.4143 55.7483 72.2887 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