Gaussian 09 GINC-KIMIK2019 CBGUSER 000178386 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 287.16746099999983 0 1 AuxInfo=1/0/N:19,17,18,13,14,15,16,9,10,11,12,7,8,4,5,6,3,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(15,16)/CRV:14.1,15.1,16.1,18.4/rA:42SP4OO1O1O1NNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s1;s1;s2;s2;s7;s7;s8;s8;s9;s10;s11;s12;s13s14;s15s16;s1;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12562.inp" -scrdir="/scratch/" chk=000178386.chk nprocshared=4 mem=7GB #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 000178386 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 32 31 16 16 16 16 14 14 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 31.9720718 30.9737634 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 2 2 7 7 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 18 18 19 19 19 3 5 6 19 3 4 7 8 9 10 11 12 13 20 21 14 22 23 15 24 25 16 26 27 17 28 29 17 30 31 18 32 33 18 34 35 36 37 38 39 40 41 42 1.6328 1.4486 1.4488 1.7741 1.631 1.5095 1.6618 1.6551 1.4693 1.4691 1.4602 1.4689 1.5273 1.0972 1.0952 1.5273 1.0956 1.0972 1.5306 1.0957 1.0958 1.5318 1.0993 1.0888 1.5228 1.0959 1.0974 1.5227 1.0975 1.0958 1.5293 1.0967 1.0972 1.5205 1.096 1.0969 1.0954 1.0969 1.0974 1.0957 1.092 1.0917 1.0917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 5 6 3 3 3 4 4 7 1 2 2 9 2 2 11 7 7 7 13 13 20 7 7 7 14 14 22 8 8 8 15 15 24 8 8 8 16 16 26 9 9 9 17 17 28 10 10 10 17 17 30 11 11 11 18 18 32 12 12 12 18 18 34 13 13 13 14 14 36 15 15 15 16 16 38 1 1 1 40 40 41 1 1 1 1 1 1 2 2 2 2 2 2 3 7 7 7 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 19 19 19 19 19 19 5 6 19 6 19 19 4 7 8 7 8 8 2 9 10 10 11 12 12 13 20 21 20 21 21 14 22 23 22 23 23 15 24 25 24 25 25 16 26 27 26 27 27 17 28 29 28 29 29 17 30 31 30 31 31 18 32 33 32 33 33 18 34 35 34 35 35 14 36 37 36 37 37 16 38 39 38 39 39 40 41 42 41 42 42 109.9926 109.5373 96.4981 122.0589 107.8343 107.8353 111.7617 103.8849 106.1697 113.9636 115.167 104.9216 115.1723 116.246 116.2538 110.9104 118.4682 117.4104 112.3759 112.3397 109.7649 110.3269 110.0603 107.5443 106.6248 112.3843 109.8611 109.8321 107.7121 110.119 106.7549 111.3585 110.9832 110.9328 110.0914 107.5502 105.7219 114.969 104.6491 115.7033 106.2504 111.0434 102.7427 111.3164 109.7601 109.4988 109.6994 109.4957 106.9699 111.3516 109.494 109.7686 109.4517 109.7193 106.9527 113.375 108.6845 109.934 109.5578 108.7306 106.3194 111.0606 109.7064 109.839 109.863 109.3895 106.8903 110.1643 110.1377 109.5955 110.1368 109.5932 107.161 111.173 109.1969 110.1098 109.1849 110.5366 106.5157 108.1421 108.8932 108.928 109.9864 110.0021 110.8304 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 19 3 3 3 5 5 5 6 6 6 4 7 8 3 3 4 4 8 8 3 3 4 4 7 7 2 2 2 10 10 10 2 2 2 9 9 9 2 2 2 12 12 12 2 2 2 11 11 11 7 7 7 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 10 10 10 30 30 30 31 31 31 11 11 11 32 32 32 33 33 33 12 12 12 34 34 34 35 35 35 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 3 3 3 19 19 19 19 19 19 19 19 19 3 3 3 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 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 2 2 2 40 41 42 40 41 42 40 41 42 1 1 1 9 10 9 10 9 10 11 12 11 12 11 12 13 20 21 13 20 21 14 22 23 14 22 23 15 24 25 15 24 25 16 26 27 16 26 27 17 28 29 17 28 29 17 28 29 17 30 31 17 30 31 17 30 31 18 32 33 18 32 33 18 32 33 18 34 35 18 34 35 18 34 35 14 36 37 14 36 37 14 36 37 13 36 37 13 36 37 13 36 37 16 38 39 16 38 39 16 38 39 15 38 39 15 38 39 15 38 39 68.3168 -68.439 179.9988 179.8109 -60.6972 60.2803 -66.728 52.7639 173.7413 66.8426 -173.6655 -52.688 56.6916 -179.9987 -69.6429 171.2752 -55.3401 -66.8678 66.5169 60.006 -166.6092 -49.6314 90.6331 -173.8771 -33.6126 59.9924 -159.7431 -167.5477 69.6515 -47.5625 56.6983 -66.1025 176.6836 167.6248 47.717 -69.4195 -56.625 -176.5328 66.3307 -156.5319 80.4414 -36.7799 61.3245 -61.7023 -178.9235 -163.2141 80.6324 -31.6294 -20.6377 -136.7913 110.9469 -55.4369 -177.0821 65.7756 67.1973 -54.4478 -171.5902 -177.0246 61.3302 -55.8121 55.2875 -65.8893 176.987 176.4351 55.2582 -61.8655 -67.5068 171.3163 54.1926 -41.1807 -163.2636 80.7489 82.355 -39.7278 -155.7153 -162.9181 74.9991 -40.9884 -37.5381 -159.1842 83.6018 77.6955 -43.9505 -161.1645 -171.3079 67.046 -50.168 52.686 174.373 -67.9729 174.3665 -63.9465 53.7076 -68.5283 53.1587 170.8128 -52.6108 -174.2983 68.0495 68.5908 -53.0967 -170.7489 -174.3388 63.9736 -53.6785 -16.5663 103.9654 -139.4166 105.0289 -134.4393 -17.8213 -139.1648 -18.633 97.985 55.6624 -64.8765 178.2666 177.2169 56.6781 -60.1789 -65.7413 173.7199 56.8629 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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 42 42 42 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= 69101 LenC2= 12807 LenP2D= 39235. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.01D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00103 0.00351 0.00524 0.00649 0.00651 0.00685 0.00693 0.01051 0.01145 0.01295 0.01544 0.02372 0.02386 0.02475 0.02749 0.02860 0.04056 0.04104 0.04412 0.04415 0.04493 0.04637 0.04918 0.04981 0.05013 0.05074 0.05542 0.05655 0.05801 0.05960 0.06029 0.06181 0.06614 0.06655 0.06861 0.06884 0.07778 0.08027 0.08047 0.08056 0.08075 0.08107 0.08142 0.08316 0.08703 0.08970 0.09023 0.09082 0.09115 0.09324 0.09504 0.10180 0.11109 0.11526 0.12030 0.12039 0.12359 0.12373 0.12964 0.14258 0.14760 0.15563 0.15930 0.15988 0.16178 0.16507 0.17827 0.18172 0.19396 0.19764 0.21147 0.21326 0.21517 0.22120 0.22315 0.23082 0.24412 0.27336 0.27526 0.28099 0.28300 0.28998 0.29241 0.29432 0.29713 0.29789 0.33774 0.33952 0.33964 0.33973 0.33975 0.33992 0.34010 0.34029 0.34051 0.34070 0.34131 0.34136 0.34144 0.34148 0.34171 0.34177 0.34184 0.34215 0.34245 0.34480 0.34596 0.34615 0.34647 0.34832 0.35074 0.35554 0.36089 0.39015 0.40310 0.41795 0.63561 0.74721 0.94830 RFO step: Lambda=-1.65565418D-08. 1 2 0.00097046 0.00000052 0.00000051 0.00000041 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 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 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 3.51542 3.07016 3.04788 3.59232 3.45549 3.00886 3.26639 3.25641 2.80209 2.80483 2.80519 2.83287 2.91844 2.10404 2.08416 2.91834 2.08247 2.10184 2.93714 2.09806 2.08634 2.93194 2.08619 2.09505 2.92598 2.09276 2.09391 2.92541 2.09230 2.09235 2.94198 2.09280 2.09096 2.91889 2.08884 2.09215 2.09048 2.09769 2.09199 2.08964 2.07703 2.07258 2.07348 1.89017 1.97062 1.62721 2.10064 1.91304 1.90326 1.95298 1.63979 1.87468 2.12973 1.98709 1.83858 2.10160 2.13637 2.10494 1.99694 2.11395 2.04943 2.00542 1.91968 1.90631 1.90266 1.90939 1.94393 1.88118 1.91426 1.90361 1.90947 1.93519 1.91468 1.88627 1.91441 1.90296 1.90329 1.93080 1.94035 1.87111 1.90748 1.88113 1.92807 1.93572 1.92627 1.88469 1.93452 1.90631 1.90203 1.92794 1.91472 1.87724 1.93532 1.89593 1.90596 1.91877 1.92694 1.87979 1.93491 1.89236 1.92528 1.92605 1.91612 1.86787 1.93663 1.89483 1.92158 1.93791 1.90990 1.86153 1.93631 1.92599 1.90383 1.92769 1.90414 1.86421 1.92577 1.91531 1.92399 1.89885 1.93304 1.86575 1.84560 1.85231 1.84831 1.97236 1.96701 1.96539 0.86680 -1.50442 2.81953 -3.12962 -1.03029 1.06236 -1.19703 0.90230 2.99495 1.13610 -3.04776 -0.95511 0.90223 3.11735 -1.29073 2.54949 -0.92748 -1.65749 1.14873 0.64240 -2.83456 -0.71305 1.90766 -2.88551 -0.26479 1.01941 -2.64307 -2.43983 1.74762 -0.30375 1.01812 -1.07762 -3.12900 2.43087 0.30843 -1.75145 -1.02083 3.13992 1.08004 -2.47840 1.68806 -0.34970 1.17184 -0.94488 -2.98264 3.07168 0.96649 -1.08887 -0.55886 -2.66405 1.56378 -0.95145 -3.07954 1.15737 1.14243 -0.98566 -3.03194 -3.06292 1.09218 -0.95410 0.95991 -1.15047 3.08704 3.06329 0.95291 -1.09276 -1.13780 3.03501 0.98934 -0.54427 -2.66110 1.58197 1.55562 -0.56121 -2.60133 -2.65067 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2.09392 2.92542 2.09230 2.09234 2.94192 2.09280 2.09097 2.91888 2.08884 2.09214 2.09049 2.09769 2.09198 2.08964 2.07703 2.07258 2.07347 1.89016 1.97069 1.62712 2.10061 1.91300 1.90336 1.95302 1.63986 1.87475 2.12956 1.98714 1.83855 2.10169 2.13664 2.10489 1.99695 2.11383 2.04936 2.00519 1.91973 1.90628 1.90268 1.90936 1.94393 1.88116 1.91431 1.90365 1.90944 1.93520 1.91466 1.88622 1.91432 1.90294 1.90334 1.93088 1.94034 1.87111 1.90751 1.88111 1.92810 1.93582 1.92618 1.88465 1.93454 1.90630 1.90202 1.92795 1.91470 1.87724 1.93529 1.89594 1.90596 1.91877 1.92696 1.87979 1.93493 1.89235 1.92528 1.92604 1.91614 1.86785 1.93666 1.89490 1.92155 1.93789 1.90983 1.86157 1.93629 1.92599 1.90384 1.92772 1.90413 1.86419 1.92574 1.91534 1.92400 1.89887 1.93301 1.86577 1.84554 1.85219 1.84826 1.97241 1.96709 1.96545 0.86791 -1.50331 2.82056 -3.12923 -1.02993 1.06271 -1.19670 0.90261 2.99524 1.13643 -3.04745 -0.95482 0.90252 3.11750 -1.29058 2.54825 -0.92789 -1.65871 1.14835 0.64107 -2.83506 -0.71244 1.90731 -2.88503 -0.26527 1.02011 -2.64332 -2.43917 1.74829 -0.30305 1.01800 -1.07772 -3.12907 2.43009 0.30759 -1.75223 -1.02079 3.13989 1.08007 -2.47891 1.68752 -0.35025 1.17223 -0.94453 -2.98230 3.07140 0.96609 -1.08923 -0.56001 -2.66532 1.56255 -0.95136 -3.07948 1.15744 1.14249 -0.98563 -3.03189 -3.06290 1.09217 -0.95409 0.95993 -1.15043 3.08707 3.06340 0.95304 -1.09265 -1.13775 3.03507 0.98939 -0.54372 -2.66054 1.58256 1.55612 -0.56069 -2.60078 -2.65012 1.51625 -0.52384 -0.56635 -2.70066 1.55060 1.50522 -0.62909 -2.66102 -2.69007 1.45881 -0.57312 0.93837 3.08075 -1.15960 3.05377 -1.08704 0.95580 -1.16291 0.97947 3.02231 -0.94448 -3.08585 1.15332 1.15234 -0.98904 -3.03305 -3.05928 1.08253 -0.96149 -0.52179 1.57042 -2.66231 1.57506 -2.61591 -0.56545 -2.65341 -0.56121 1.48925 1.13291 -0.96921 -3.01504 -3.04116 1.13991 -0.90593 -0.99091 -3.09303 1.14432 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000006 0.005326 0.000970 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.576303e-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 1 1 1 1 2 2 2 2 7 7 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 18 18 19 19 19 3 5 6 19 3 4 7 8 9 10 11 12 13 20 21 14 22 23 15 24 25 16 26 27 17 28 29 17 30 31 18 32 33 18 34 35 36 37 38 39 40 41 42 1.8603 1.6247 1.6129 1.901 1.8286 1.5922 1.7285 1.7232 1.4828 1.4843 1.4844 1.4991 1.5444 1.1134 1.1029 1.5443 1.102 1.1122 1.5543 1.1102 1.104 1.5515 1.104 1.1087 1.5484 1.1074 1.1081 1.5481 1.1072 1.1072 1.5568 1.1075 1.1065 1.5446 1.1054 1.1071 1.1062 1.11 1.107 1.1058 1.0991 1.0968 1.0972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 5 5 6 3 3 3 4 4 7 1 2 2 9 2 2 11 7 7 7 13 13 20 7 7 7 14 14 22 8 8 8 15 15 24 8 8 8 16 16 26 9 9 9 17 17 28 10 10 10 17 17 30 11 11 11 18 18 32 12 12 12 18 18 34 13 13 13 14 14 36 15 15 15 16 16 38 1 1 1 40 40 41 1 1 1 1 1 1 2 2 2 2 2 2 3 7 7 7 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 19 19 19 19 19 19 5 6 19 6 19 19 4 7 8 7 8 8 2 9 10 10 11 12 12 13 20 21 20 21 21 14 22 23 22 23 23 15 24 25 24 25 25 16 26 27 26 27 27 17 28 29 28 29 29 17 30 31 30 31 31 18 32 33 32 33 33 18 34 35 34 35 35 14 36 37 36 37 37 16 38 39 38 39 39 40 41 42 41 42 42 108.2987 112.9085 93.2324 120.3581 109.6089 109.0489 111.8976 93.9529 107.4114 122.0248 113.8519 105.343 120.4128 122.4052 120.6042 114.416 121.1203 117.4238 114.902 109.9893 109.2236 109.0144 109.3997 111.3791 107.7837 109.6789 109.0688 109.4047 110.8779 109.703 108.0755 109.6878 109.0318 109.0504 110.6268 111.1739 107.207 109.2907 107.7808 110.4704 110.9084 110.3674 107.9846 110.8397 109.2233 108.9782 110.4626 109.7055 107.5582 110.8857 108.6286 109.2036 109.9371 110.4058 107.7038 110.8624 108.424 110.3102 110.3547 109.7854 107.0208 110.9608 108.5659 110.0984 111.0341 109.4293 106.6581 110.9425 110.3511 109.0813 110.4488 109.0991 106.8111 110.3387 109.739 110.2365 108.796 110.7553 106.8997 105.745 106.1296 105.9005 113.0078 112.7012 112.6084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 19 3 3 3 5 5 5 6 6 6 4 7 8 3 3 4 4 8 8 3 3 4 4 7 7 2 2 2 10 10 10 2 2 2 9 9 9 2 2 2 12 12 12 2 2 2 11 11 11 7 7 7 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 10 10 10 30 30 30 31 31 31 11 11 11 32 32 32 33 33 33 12 12 12 34 34 34 35 35 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 3 3 3 19 19 19 19 19 19 19 19 19 3 3 3 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 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 2 2 2 40 41 42 40 41 42 40 41 42 1 1 1 9 10 9 10 9 10 11 12 11 12 11 12 13 20 21 13 20 21 14 22 23 14 22 23 15 24 25 15 24 25 16 26 27 16 26 27 17 28 29 17 28 29 17 28 29 17 30 31 17 30 31 17 30 31 18 32 33 18 32 33 18 32 33 18 34 35 18 34 35 18 34 35 14 36 37 14 36 37 14 36 37 13 36 37 13 36 37 13 36 37 16 38 39 16 38 39 16 38 39 15 38 39 15 38 39 15 38 49.664 -86.1967 161.5469 -179.314 -59.0311 60.8688 -68.5848 51.6981 171.5979 65.0936 -174.6236 -54.7237 51.6942 178.6112 -73.9532 146.0751 -53.1405 -94.9673 65.8171 36.807 -162.4086 -40.8549 109.3008 -165.3273 -15.1716 58.4078 -151.4365 -139.7917 100.1313 -17.4038 58.3338 -61.7431 -179.2783 139.2786 17.672 -100.3504 -58.4894 179.904 61.8816 -142.0017 96.7188 -20.0362 67.1417 -54.1377 -170.8927 175.9943 55.3757 -62.3876 -32.0201 -152.6386 89.598 -54.514 -176.4445 66.3123 65.4562 -56.4743 -173.7175 -175.4924 62.5772 -54.6661 54.9986 -65.917 176.8746 175.5135 54.5979 -62.6106 -65.1909 173.8935 56.685 -31.1841 -152.4696 90.6403 89.1304 -32.1551 -149.0452 -151.872 86.8425 -30.0476 -32.5066 -154.7912 88.7913 86.183 -36.1016 -152.519 -154.187 83.5284 -32.889 53.7671 176.5151 -66.4383 174.9696 -62.2825 54.7642 -66.6276 56.1203 173.1669 -54.1144 -176.8058 66.0804 66.0248 -56.6666 -173.7804 -175.2845 62.0241 -55.0897 -29.8566 90.0166 -152.5033 90.285 -149.8418 -32.3616 -151.9878 -32.1146 85.3656 64.9165 -55.524 -172.7413 -174.2456 65.3139 -51.9035 -56.7739 -177.2144 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 287.16746099999983 AuxInfo=1/0/N:19,17,18,13,14,15,16,9,10,11,12,7,8,4,5,6,3,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(15,16)/CRV:14.1,15.1,16.1,18.4/rA:42SP4OO1O1O1NNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s1;s1;s2;s2;s7;s7;s8;s8;s9;s10;s11;s12;s13s14;s15s16;s1;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.755285 0.000000 1.632767 1.631022 0.000000 3.193420 1.509530 2.600871 0.000000 1.448558 3.241841 2.526171 3.845354 0.000000 1.448794 3.234760 2.519346 2.968667 2.534803 0.000000 4.120149 1.661785 2.592799 2.660433 4.672777 4.664049 0.000000 3.292488 1.655124 2.627398 2.672658 3.005032 4.067916 2.630102 0.000000 5.370361 2.660803 3.959097 3.280964 5.737679 5.816909 1.469292 3.111657 0.000000 4.586053 2.660766 3.029295 3.277876 5.475941 4.939411 1.469113 3.986142 2.420315 0.000000 3.774777 2.678771 3.060561 3.995082 3.246311 4.904162 3.144486 1.460232 3.676000 4.444763 0.000000 3.449683 2.671244 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6.264266 4.659112 6.013203 6.982189 0.000000 6.632605 4.259083 5.098055 5.262681 6.879428 7.385833 2.788600 4.376221 2.157787 3.331664 4.199760 5.753140 1.097412 2.803164 4.599049 6.452693 2.153726 5.777220 7.379042 3.065059 2.427319 4.131526 4.028195 5.080624 3.352717 5.863728 6.511493 1.762736 0.000000 5.951688 4.260816 4.342566 5.261578 6.642959 6.647081 2.790098 5.099489 3.332929 2.157736 4.953391 6.545231 2.803089 1.097488 5.969318 7.492220 2.153171 7.241969 6.156243 4.025804 4.137093 2.426464 3.065293 5.418856 3.983519 6.897253 6.950000 3.808463 2.664227 0.000000 6.490057 4.809506 4.948982 5.365428 7.447039 6.836079 3.427134 6.020630 3.875494 2.159983 6.229098 7.368425 3.447558 1.095806 7.341179 8.535345 2.155327 8.456036 6.706284 4.122280 4.909016 2.473055 2.461439 6.702173 5.396628 7.570191 7.628553 4.278566 3.808883 1.762556 0.000000 5.619363 4.806850 5.123330 6.047846 4.728101 6.830927 5.053660 3.385394 5.241715 6.350920 2.149636 3.811687 5.784172 6.837016 1.096699 3.133513 6.988549 2.159689 6.425390 6.131214 4.483203 6.507614 7.154303 2.365117 2.550183 4.484686 4.648394 6.268330 5.133757 6.367375 7.877569 0.000000 5.886589 4.243767 5.069538 5.355828 5.271164 6.891889 4.182126 2.898072 3.932299 5.567608 2.166027 3.581622 4.431157 5.973134 1.097206 3.350817 5.805092 2.149448 6.956904 4.767478 3.023703 6.005744 6.257750 3.043187 2.350357 3.884199 4.611788 4.734078 3.904650 5.689536 7.063753 1.755804 0.000000 5.119759 4.828295 5.466001 5.123794 4.001949 5.650380 6.026529 3.429856 6.180015 7.377615 3.796755 2.163287 7.425702 8.479788 3.465758 1.095979 8.619382 2.155327 6.592729 6.480457 5.366476 7.544932 7.690744 3.889302 4.872592 2.343122 2.556207 7.773825 7.352257 8.483061 9.441940 4.048532 4.192119 0.000000 4.151677 4.366823 4.542524 5.069781 2.841845 5.055558 5.539180 2.983731 6.022426 6.811826 2.825738 2.165628 7.164773 7.861620 2.798299 1.096852 8.242034 2.149950 5.330668 6.548565 5.338177 6.782602 7.319642 2.493653 3.895807 3.021789 2.453789 7.716080 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3.065653 2.376175 2.557452 3.086276 7.042962 6.714379 0.000000 7.202574 5.479673 6.531938 6.264086 6.197857 8.493736 5.956129 3.811286 5.430305 7.423134 3.474672 3.513999 6.009291 7.889520 2.199412 2.195257 7.511700 1.105790 8.089710 6.058447 4.356836 7.898097 7.947005 3.833086 4.350753 3.952627 4.343257 6.018542 5.619159 7.687158 8.994222 2.395422 2.709222 2.502224 2.564782 8.063809 8.049010 1.777640 0.000000 2.440433 5.399771 3.715788 6.035868 3.132272 3.084474 6.239521 5.811268 7.513556 6.355760 5.619341 6.344811 7.877567 6.747770 7.068130 7.200361 7.980800 7.894738 1.099119 8.357652 7.629005 5.560994 7.297911 4.943597 5.400859 7.115290 5.674379 8.920109 7.299698 5.977105 7.163438 7.150891 7.686933 8.049418 6.749150 8.421236 8.807945 8.455854 8.723671 0.000000 2.444385 4.436011 2.807934 5.493031 3.003486 3.754575 4.987706 4.656820 6.098686 5.248612 4.169727 5.489964 6.281149 5.431205 5.571945 6.218281 6.492291 6.615215 1.096761 7.047857 6.198515 4.690601 6.301198 3.607341 3.767922 6.344901 5.098393 7.286069 5.596898 4.553577 6.004539 5.633972 6.076831 7.202593 5.826154 6.864941 7.412938 7.173509 7.434263 1.831197 0.000000 2.441419 4.650342 2.823966 5.402940 3.767775 3.003577 5.087797 5.465876 6.424909 4.879360 5.366271 6.343232 6.677777 5.162136 6.872061 7.377107 6.517704 7.830761 1.097236 7.197285 6.775928 4.030692 5.809933 5.026231 4.860981 6.986400 5.904470 7.766998 6.226410 4.442229 5.444774 7.133017 7.257489 8.301348 7.158873 6.946419 7.294579 8.203801 8.764694 1.828342 1.825394 0.000000 0.3398498 0.2780598 0.1895401 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 244 244 244 244 244 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 69101 LenC2= 12712 LenP2D= 38632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.14D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 241 241 241 243 244 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1580.21566133103 -1580.45072827742 -0.235066946391 -1580.39333921024 0.057389067175 -1579.76111963376 0.632219576478 -1579.76130665025 -0.000187016489 -1570.29695017824 9.464356472010 -1579.87356748042 -9.576617302180 -1580.77838204283 -0.904814562403 -1581.00481856577 -0.226436522943 -1581.10398073014 -0.099162164372 -1581.13454371209 -0.030562981947 -1581.14243296179 -0.007889249701 -1581.14373183249 -0.001298870696 -1581.14377263775 -0.000040805262 -1581.14377884277 -0.000006205028 -1581.14377920226 -0.000000359489 -1581.14377923267 -0.000000030410 -1581.14377923687 -0.000000004200 -1581.14377923733 -0.000000000461 -1581.14377923738 -0.000000000045 -1581.14377923745 -0.000000000071 -1581.14377924 21 1.578034399371e+03 -7.918140339928e+03 2.661466155523e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428563. IVT= 212170 IEndB= 212170 NGot= 939524096 MDV= 431192546 LenX= 431192546 LenY= 431128601 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.11252199e-01 -3.95126907e-01 -2.16599316e+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 16 15 8 8 8 8 7 7 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 -0.022021874 0.080589188 -0.085841985 -0.041758400 -0.060629486 0.013993239 -0.057551492 0.020985018 -0.061523254 0.012566378 0.027570548 0.080851815 0.116010827 -0.130286275 -0.031984739 0.012774334 0.088147189 0.148871762 -0.036004517 -0.004296077 -0.028743536 0.023219173 -0.023820223 -0.020502413 0.000811056 -0.017624818 0.002576661 -0.001945201 0.014022886 -0.009056527 -0.007205216 -0.008884352 -0.018198875 0.002331496 -0.022558779 0.045829817 -0.000475948 -0.000025935 -0.002134534 -0.000114135 -0.000236723 -0.002197195 -0.004958072 -0.004783003 -0.005139399 0.001435345 0.007232686 -0.008690921 -0.005270883 -0.000713832 -0.001336440 0.000790114 -0.006836700 0.004932093 -0.002697294 0.024186623 -0.034060300 -0.003953060 0.003003876 0.010113656 0.007740484 -0.001696836 0.000494022 0.005940249 0.003546436 -0.001743792 -0.004282139 0.003213992 0.009945544 0.008975996 0.004342690 -0.002991061 -0.006749868 0.004143982 0.000699567 -0.000927437 -0.004248883 0.007882497 0.004313506 0.007944249 -0.005867390 -0.000644843 -0.005883842 0.004911854 0.002862928 -0.002036387 -0.005941424 0.002885222 -0.001512766 -0.005965232 -0.002156069 0.007328327 0.000400235 0.000797924 0.000862215 -0.007537389 -0.006226918 -0.001338543 -0.000129045 0.003145220 0.001769050 0.005793258 0.004375488 0.003371504 -0.004552729 -0.006604469 -0.001507329 -0.002958749 -0.002846694 0.002079784 0.007091854 -0.001837809 -0.002688412 0.005939331 0.004549918 -0.004684043 -0.001422115 0.005064384 0.001183466 0.001612708 -0.001092420 -0.001775084 -0.003920399 -0.003265284 0.002544615 0.000499528 0.148871762 0.029187574 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1581.27322405094 -1581.27324526194 -0.000021210992 -1581.27324187458 0.000003387358 -1581.27324549428 -0.000003619697 -1581.27324558242 -0.000000088141 -1581.27324559688 -0.000000014463 -1581.27324559877 -0.000000001892 -1581.27324559920 -0.000000000425 -1581.27324559922 -0.000000000027 -1581.27324559922 0.000000000008 -1581.27324560 10 1.574987590115e+03 -7.722670389020e+03 2.566331240582e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428563. IVT= 212170 IEndB= 212170 NGot= 939524096 MDV= 431192546 LenX= 431192546 LenY= 431128601 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.316234 -76.489270 -18.798586 -18.782247 -18.781358 -18.729473 -14.020748 -14.018865 -9.962282 -9.937884 -9.935283 -9.932686 -9.923323 -9.904429 -9.902225 -9.902156 -9.900490 -9.898062 -9.897940 -7.906361 -6.459220 -5.926053 -5.925165 -5.923433 -4.676226 -4.675060 -4.674525 -0.995826 -0.917829 -0.896132 -0.870093 -0.845354 -0.838690 -0.730803 -0.723160 -0.716039 -0.694751 -0.686766 -0.627215 -0.597584 -0.585776 -0.574919 -0.570271 -0.537574 -0.502573 -0.485613 -0.470996 -0.469088 -0.448463 -0.444039 -0.439633 -0.422496 -0.417729 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74109 1.22731 0.97801 1.00557 1.17566 0.50397 1.79521 1.79631 1.79767 0.20980 0.20873 0.20913 0.66772 0.69400 0.70725 0.42668 0.33037 0.43268 0.74222 1.22735 0.95390 1.02714 1.02594 0.21666 1.83036 1.82826 1.83099 0.16547 0.16612 0.16449 0.56851 0.53758 0.58149 0.27400 0.29165 0.16926 1.13274 0.85905 0.95770 0.98698 1.00331 1.11376 1.17684 0.43776 0.45886 0.51416 1.13272 0.85902 0.96726 1.00662 1.17946 1.16211 0.96957 0.46710 0.46521 0.36352 1.13287 0.85891 0.97962 1.02063 0.99141 1.02822 1.23808 0.37213 0.39532 0.51623 1.13290 0.85884 0.98621 1.01649 1.20076 0.95183 1.09763 0.47051 0.35466 0.41790 1.15924 0.83116 0.79980 0.81789 0.91322 0.92937 1.21485 0.20699 0.14931 0.52010 1.15930 0.83105 0.80350 0.83885 1.03301 1.04817 0.96203 0.31546 0.36194 0.20631 1.17434 0.81421 0.73231 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0.51280 0.28818 0.51199 0.28235 0.51299 0.28676 0.51379 0.28020 0.51623 0.27460 0.51357 0.26407 0.51475 0.27324 0.51513 0.26498 0.51254 0.29363 0.51392 0.27732 0.51493 0.27684 0.50082 0.21863 0.50101 0.21819 0.50031 0.21116 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 S P O O O O N N 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 1.092862 1.398596 -0.641147 -0.572597 -0.533426 -0.487763 -0.541934 -0.559622 -0.349046 -0.307299 -0.350161 -0.314844 -0.369040 -0.367252 -0.390630 -0.427226 -0.401604 -0.395463 -0.725749 0.221776 0.247886 0.241129 0.213259 0.244357 0.234477 0.242818 0.261656 0.200926 0.199021 0.205661 0.200252 0.206008 0.209171 0.222365 0.212007 0.219892 0.193824 0.208757 0.208233 0.280552 0.280792 0.288527 0.00000 -1.47853976e+00 -1.25653484e+00 -2.45571778e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7581 -3.1938 -6.2418 7.9551 -129.1508 -127.7509 -133.8948 -8.0112 -8.2600 -17.8741 1.1147 2.5146 -3.6293 -8.0112 -8.2600 -17.8741 -99.9937 -99.0706 -64.4042 -23.4138 -48.4964 -7.4736 -12.1488 -26.0137 -61.1354 -28.9629 -3853.7147 -3568.5292 -1044.6180 -236.5989 -28.3653 -231.5841 -114.5187 -58.6287 6.7952 -1205.5786 -769.5940 -698.3291 -24.1394 -107.5381 -39.8240 0 -1581.2732456 4.329E-9 1.315E-5 0.828768,1.8695331,-2.6983012,-5.9561531,-6.1410904,-13.2889247 C01 [X(C11H23N2O4P1S1)] -1.4785398 -1.2565348 -2.4557178 @ 0.000072509 -0.000025811 0.000025613 -0.000016263 0.000047696 -0.000037712 -0.000028385 -0.000036565 0.000025278 0.000002394 -0.000002051 -0.000000037 -0.000024054 0.000021336 -0.000005062 0.000005576 0.000003256 0.000006076 0.000012896 -0.000013184 0.000019377 0.000001097 -0.000031752 0.000023175 0.000001555 0.000013519 -0.000000912 0.000000739 0.000002142 -0.000002077 0.000001296 0.000002720 -0.000017831 -0.000006464 0.000003334 -0.000012547 -0.000002602 0.000005275 0.000003852 0.000003649 0.000001309 0.000004520 -0.000002178 -0.000001256 0.000006098 0.000005024 -0.000007847 -0.000002654 -0.000001473 0.000003302 0.000002370 -0.000006582 -0.000000083 -0.000002978 -0.000016309 0.000017069 -0.000051867 0.000001191 0.000001266 0.000003019 -0.000001640 0.000000361 0.000000488 0.000003823 0.000000261 0.000002225 0.000003632 0.000001664 0.000003955 -0.000003336 -0.000000941 0.000001152 -0.000003055 0.000000415 0.000000009 0.000003964 0.000003739 -0.000001706 0.000005368 -0.000004825 -0.000005461 -0.000001608 0.000002766 0.000004274 -0.000003032 0.000002092 0.000002232 -0.000002102 0.000002532 0.000000352 0.000002943 0.000004504 0.000005284 -0.000005508 -0.000000476 -0.000002335 -0.000004341 -0.000000721 -0.000002785 -0.000004530 -0.000008087 -0.000004112 -0.000003816 -0.000004445 -0.000004605 -0.000001641 0.000003973 0.000004890 0.000000171 0.000005683 0.000004512 0.000001178 -0.000000667 -0.000001324 -0.000000842 -0.000002348 -0.000001783 0.000004918 -0.000005204 0.000000361 0.000000802 -0.000003998 0.000003297 0.000005037 0.000000045 0.000005379 287.16746099999983 AuxInfo=1/0/N:19,17,18,13,14,15,16,9,10,11,12,7,8,4,5,6,3,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(15,16)/CRV:14.1,15.1,16.1,18.4/rA:42SP4OO1O1O1NNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s1;s1;s2;s2;s7;s7;s8;s8;s9;s10;s11;s12;s13s14;s15s16;s1;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000178386 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C11H23N2O4PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 287.16746099999983 0 1 AuxInfo=1/0/N:19,17,18,13,14,15,16,9,10,11,12,7,8,4,5,6,3,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(15,16)/CRV:14.1,15.1,16.1,18.4/rA:42SP4OO1O1O1NNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s1;s1;s2;s2;s7;s7;s8;s8;s9;s10;s11;s12;s13s14;s15s16;s1;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13879.inp" -scrdir="/scratch/" chk=000178386-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 000178386 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 32 31 16 16 16 16 14 14 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 31.9720718 30.9737634 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000417 0.000100 0.068883 0.026558 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.764238e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2000.0782600754 252 572 252 83 83 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 42 42 42 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 0 287.16746099999983 AuxInfo=1/0/N:19,17,18,13,14,15,16,9,10,11,12,7,8,4,5,6,3,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(15,16)/CRV:14.1,15.1,16.1,18.4/rA:42SP4OO1O1O1NNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s1;s1;s2;s2;s7;s7;s8;s8;s9;s10;s11;s12;s13s14;s15s16;s1;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.201298 0.000000 1.860282 1.828565 0.000000 3.624265 1.592220 2.837337 0.000000 1.624659 3.546986 2.828075 3.968247 0.000000 1.612866 4.004624 2.897903 3.831513 2.808830 0.000000 4.407663 1.728501 2.601372 2.905467 4.997420 5.214069 0.000000 3.823135 1.723216 2.863368 2.779142 3.428152 4.979214 2.744710 0.000000 5.725914 2.816645 3.962725 3.875829 6.067202 6.629092 1.482803 3.142048 0.000000 4.775318 2.793378 2.996171 3.622169 5.756390 5.297913 1.484251 4.133413 2.494230 0.000000 4.160945 2.795925 3.245307 4.140022 3.662108 5.600674 3.295983 1.484443 3.506034 4.598567 0.000000 4.286361 2.756134 3.887927 3.082071 3.438203 5.264404 4.085082 1.499089 4.408988 5.438629 2.514926 0.000000 6.476251 4.012144 4.670932 5.265857 6.891660 7.504538 2.479805 4.204343 1.544370 2.959776 4.049566 5.584568 0.000000 5.626519 3.990746 3.858122 5.074836 6.606732 6.325462 2.476222 5.000227 2.955513 1.544317 5.039029 6.442003 2.550965 0.000000 5.686444 4.015306 4.760309 5.226220 5.009923 7.107648 4.244908 2.484732 3.901909 5.626777 1.554267 3.067622 4.276520 5.919174 0.000000 5.451405 4.101545 5.109337 4.608000 4.337658 6.589544 5.149308 2.488214 5.145278 6.588828 2.750645 1.551514 6.103860 7.383285 2.545803 0.000000 6.762516 4.616692 4.924669 5.748805 7.501343 7.597565 2.909565 5.265664 2.546351 2.546763 5.196245 6.698529 1.548363 1.548063 5.681310 7.415798 0.000000 6.237061 4.375801 5.485959 5.183626 5.348489 7.495122 4.911559 2.719677 4.503890 6.387104 2.561817 2.550999 5.228722 6.946776 1.556826 1.544609 6.681886 0.000000 1.900975 4.487476 2.733707 5.275001 2.885511 2.866424 5.189048 5.000847 6.462552 5.289975 4.816165 5.727260 6.799290 5.661210 6.306130 6.649650 6.884179 7.206779 0.000000 6.444263 3.388107 4.699166 4.053244 6.849243 7.152804 2.127336 3.903932 1.113408 2.766317 4.499453 4.983803 2.183358 3.365788 4.802310 5.780602 2.830330 5.162242 7.309877 0.000000 5.772938 2.824388 4.181055 3.873860 5.812025 6.791246 2.116765 2.545283 1.102889 3.429627 2.905479 3.663083 2.200739 3.950755 3.018812 4.194462 3.513983 3.447469 6.635169 1.790570 0.000000 4.048691 2.786928 2.462739 3.439256 5.247376 4.384000 2.118051 4.324596 3.429022 1.101998 4.838953 5.533662 3.951781 2.193697 6.077204 6.804962 3.509443 6.829195 4.540130 3.754061 4.227726 0.000000 5.587166 3.368710 3.890640 3.803899 6.565894 5.896133 2.130035 4.763414 2.770036 1.112248 5.421060 5.942099 3.370431 2.186369 6.327259 7.134778 2.832709 6.915822 6.260807 2.575713 3.755530 1.792230 0.000000 3.756415 3.336449 3.337158 4.555906 2.978403 5.286923 4.120076 2.123930 4.545453 5.300440 1.110245 2.723475 5.039789 5.737894 2.205491 2.847032 6.073754 3.065804 4.292842 5.540863 4.000552 5.344167 6.194631 0.000000 4.144253 2.802714 2.918877 4.347120 4.037508 5.590800 2.804473 2.119515 3.087564 3.920075 1.104043 3.445391 3.321767 4.116154 2.207777 3.840290 4.318189 3.479257 4.481091 4.176206 2.796864 4.202870 4.844109 1.782351 0.000000 4.878843 2.921244 4.376590 2.771278 4.214674 5.601447 4.193466 2.115836 4.420328 5.506182 3.389676 1.103963 5.773752 6.656942 3.795671 2.201920 6.853328 3.030873 6.473612 4.754680 3.697791 5.655440 5.808592 3.771955 4.210466 0.000000 3.651886 3.021691 3.741618 3.134342 2.602516 4.540474 4.595501 2.153796 5.194809 5.802784 3.030097 1.108652 6.348691 6.861170 3.850817 2.198549 7.329785 3.472684 5.201627 5.793291 4.581089 5.686564 6.361153 2.860814 3.902333 1.789871 0.000000 7.494880 4.885387 5.712943 6.049812 7.794160 8.540953 3.432263 4.867018 2.176636 3.952033 4.677343 6.128815 1.107443 3.514239 4.548890 6.458301 2.196083 5.380407 7.852597 2.485223 2.549492 4.991024 4.174150 5.715517 4.079231 6.245193 7.002887 0.000000 6.124198 4.048843 4.428045 5.496122 6.434614 7.324677 2.771702 3.977527 2.173908 3.388464 3.452124 5.398087 1.108051 2.847638 3.685116 5.776304 2.186825 4.887208 6.251711 3.092246 2.495813 4.198532 4.067535 4.347277 2.598850 5.793802 6.101895 1.787339 0.000000 5.150069 4.014729 3.492466 5.291126 6.099782 6.023621 2.758041 4.843960 3.375454 2.168679 4.619938 6.317106 2.845507 1.107196 5.586495 7.174376 2.188903 6.774345 4.900332 4.056020 4.189215 2.481271 3.090067 5.173243 3.597665 6.710387 6.651401 3.866836 2.695534 0.000000 6.213385 4.857610 4.560473 5.767473 7.361083 6.715640 3.429988 6.018704 3.950270 2.176172 6.103040 7.430558 3.513843 1.107224 7.022423 8.439297 2.194927 8.044411 6.116829 4.173073 4.991412 2.541382 2.490268 6.746994 5.170275 7.602920 7.787023 4.360039 3.865813 1.788133 0.000000 6.098893 4.907436 5.366540 6.160433 5.295949 7.611699 5.152307 3.382742 4.863701 6.456972 2.174911 3.834342 5.012612 6.595311 1.107463 3.055416 6.369521 2.202180 6.482283 5.813456 4.051636 6.850373 7.240110 2.367255 2.710861 4.681301 4.443953 5.253471 4.249645 6.116377 7.680230 0.000000 6.301087 4.260785 5.099256 5.537937 5.846048 7.686317 4.044551 3.001441 3.367048 5.360064 2.198623 3.826813 3.496972 5.474343 1.106489 3.454901 4.980150 2.194135 6.830871 4.233758 2.525351 5.984702 5.990670 3.071182 2.397770 4.366697 4.712609 3.591685 2.955701 5.237726 6.573814 1.779940 0.000000 6.230872 4.871910 6.002343 5.084606 5.049594 7.216924 5.981369 3.396551 5.916685 7.418335 3.843076 2.172815 6.969678 8.305960 3.514950 1.105368 8.299320 2.198472 7.560349 6.411866 4.933953 7.635863 7.860553 3.925448 4.922291 2.386104 2.678366 7.244896 6.734816 8.171840 9.349087 3.980258 4.331693 0.000000 5.299698 4.588066 5.230241 5.205797 3.988734 6.538972 5.695360 2.985331 5.826277 7.079946 2.845652 2.193952 6.638020 7.779933 2.751874 1.107116 7.910364 2.179267 6.317536 6.581462 4.935294 7.194975 7.747184 2.524113 3.932566 3.075208 2.391365 7.056731 6.147448 7.420167 8.828808 2.881766 3.817934 1.774586 0.000000 7.467254 5.569206 5.683839 6.785895 8.206033 8.369767 3.909298 6.093134 3.508595 3.509755 5.802565 7.553565 2.193753 2.194735 6.186791 8.152569 1.106236 7.318538 7.343977 3.844746 4.362838 4.357846 3.847313 6.623627 4.844364 7.792938 8.180572 2.556313 2.505700 2.513524 2.554859 6.732895 5.418093 9.076031 8.569281 0.000000 7.430693 5.055372 5.579621 5.950540 8.208578 8.110469 3.336980 5.826481 2.833390 2.831149 5.968653 7.174766 2.180227 2.180194 6.390522 7.952027 1.110047 7.216171 7.710849 2.664072 3.851765 3.846764 2.664310 6.905263 5.193306 7.165674 7.848624 2.490736 3.095553 3.097258 2.491780 7.169854 5.650650 8.748039 8.558413 1.779401 0.000000 6.597938 4.251386 5.645202 4.913779 5.887747 7.729015 4.616514 2.826860 4.003648 6.086525 3.060613 2.740792 4.870194 6.720935 2.193941 2.170996 6.332544 1.107034 7.690780 4.467592 2.905604 6.638629 6.454872 3.802908 3.826074 2.828738 3.812769 4.911376 4.760410 6.725670 7.797852 3.065654 2.376175 2.557452 3.086277 7.042961 6.714379 0.000000 7.202574 5.479673 6.531937 6.264086 6.197857 8.493736 5.956130 3.811286 5.430305 7.423134 3.474672 3.513999 6.009291 7.889521 2.199412 2.195257 7.511701 1.105789 8.089710 6.058448 4.356836 7.898097 7.947005 3.833087 4.350754 3.952627 4.343256 6.018543 5.619159 7.687159 8.994223 2.395423 2.709223 2.502223 2.564782 8.063809 8.049010 1.777640 0.000000 2.440432 5.399771 3.715788 6.035868 3.132271 3.084474 6.239521 5.811267 7.513554 6.355760 5.619340 6.344810 7.877566 6.747770 7.068130 7.200361 7.980800 7.894737 1.099118 8.357651 7.629005 5.560993 7.297911 4.943596 5.400859 7.115290 5.674378 8.920108 7.299697 5.977105 7.163438 7.150891 7.686932 8.049418 6.749149 8.421236 8.807944 8.455854 8.723671 0.000000 2.444384 4.436011 2.807934 5.493031 3.003486 3.754574 4.987706 4.656820 6.098685 5.248611 4.169726 5.489963 6.281148 5.431205 5.571945 6.218280 6.492291 6.615215 1.096761 7.047857 6.198514 4.690600 6.301198 3.607341 3.767921 6.344901 5.098393 7.286068 5.596898 4.553577 6.004539 5.633972 6.076830 7.202593 5.826153 6.864941 7.412937 7.173509 7.434263 1.831197 0.000000 2.441418 4.650343 2.823966 5.402940 3.767774 3.003576 5.087797 5.465876 6.424909 4.879360 5.366271 6.343231 6.677777 5.162136 6.872060 7.377107 6.517705 7.830761 1.097235 7.197285 6.775928 4.030691 5.809933 5.026231 4.860981 6.986400 5.904470 7.766998 6.226410 4.442229 5.444775 7.133017 7.257488 8.301348 7.158873 6.946419 7.294580 8.203801 8.764694 1.828341 1.825394 0.000000 C11H23N2O4PS 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 0 287.16746099999983 AuxInfo=1/0/N:19,17,18,13,14,15,16,9,10,11,12,7,8,4,5,6,3,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(15,16)/CRV:14.1,15.1,16.1,18.4/rA:42SP4OO1O1O1NNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s1;s1;s2;s2;s7;s7;s8;s8;s9;s10;s11;s12;s13s14;s15s16;s1;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3398497 0.2780597 0.1895401 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= 69101 LenC2= 12712 LenP2D= 38632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.14D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 241 241 241 241 242 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1580.32646541088 -1580.51665094296 -0.190185532082 -1579.46558396073 1.051066982227 -1580.12467255725 -0.659088596517 -1580.97022654832 -0.845553991071 -1580.45895717026 0.511269378059 -1581.05766991548 -0.598712745217 -1581.08525969264 -0.027589777156 -1581.19730212822 -0.112042435581 -1581.26906926330 -0.071767135083 -1581.27252486148 -0.003455598186 -1581.27323819781 -0.000713336323 -1581.27330136897 -0.000063171166 -1581.27330390404 -0.000002535063 -1581.27319656986 0.000107334178 -1581.27319708569 -0.000000515834 -1581.27319664624 0.000000439449 -1581.27319749005 -0.000000843809 -1581.27319768789 -0.000000197840 -1581.27319769406 -0.000000006165 -1581.27319769532 -0.000000001263 -1581.27319769567 -0.000000000348 -1581.27319769581 -0.000000000142 -1581.27319769575 0.000000000066 -1581.27319770 24 1.574988126293e+03 -7.722671576357e+03 2.566331992293e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428983. IVT= 212590 IEndB= 212590 NGot= 939524096 MDV= 431192126 LenX= 431192126 LenY= 431128181 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516228701. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 4.95D+02 1.34D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 3.17D+02 5.01D+00. 126 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 1.20D+00 2.63D-01. 126 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 4.26D-04 2.20D-03. 74 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 6.27D-08 4.10D-05. 9 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 3.52D-12 2.43D-07. 2 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 7.87D-16 6.11D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 589 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.019 4.849 204.366 0.636 0.603 166.796 409.069 3.856 370.168 -19.718 -22.938 340.254 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4174.600S 2017-09-13T21:09:56.000+02:00 -88.31621 -76.48924 -18.79857 -18.78224 -18.78134 -18.72945 -14.02074 -14.01885 -9.96228 -9.93789 -9.93528 -9.93269 -9.92333 -9.90442 -9.90223 -9.90216 -9.90049 -9.89807 -9.89795 -7.90634 -6.45920 -5.92603 -5.92514 -5.92341 -4.67620 -4.67504 -4.67450 -0.99582 -0.91782 -0.89613 -0.87009 -0.84535 -0.83869 -0.73080 -0.72316 -0.71604 -0.69475 -0.68676 -0.62721 -0.59758 -0.58578 -0.57492 -0.57027 -0.53757 -0.50257 -0.48561 -0.47099 -0.46909 -0.44846 -0.44404 -0.43962 -0.42249 -0.41773 -0.41285 -0.40919 -0.39612 -0.39536 -0.39193 -0.38042 -0.37547 -0.36895 -0.36697 -0.35547 -0.34909 -0.34302 -0.33240 -0.32107 -0.31597 -0.30166 -0.29854 -0.29224 -0.28880 -0.28453 -0.28417 -0.27661 -0.27324 -0.25850 -0.25456 -0.24723 -0.23921 -0.22949 -0.19720 -0.19618 -0.12486 -0.05925 -0.02788 -0.00965 0.01690 0.01878 0.05141 0.06038 0.06896 0.07659 0.08425 0.09126 0.09553 0.09889 0.10771 0.11475 0.11751 0.11910 0.12652 0.12847 0.13608 0.14068 0.14138 0.14515 0.15446 0.15528 0.16085 0.16395 0.16955 0.17659 0.17926 0.18687 0.19262 0.19403 0.20443 0.20840 0.21648 0.21830 0.22047 0.22568 0.22762 0.22943 0.23561 0.23726 0.24963 0.26137 0.26717 0.27710 0.28001 0.28851 0.29628 0.29834 0.31041 0.31512 0.32555 0.34200 0.34527 0.35772 0.36045 0.36798 0.37976 0.39438 0.40004 0.40290 0.41653 0.42733 0.43895 0.44201 0.44513 0.45639 0.46555 0.47114 0.47451 0.47736 0.50487 0.52478 0.53258 0.54549 0.56365 0.57752 0.58654 0.60932 0.62432 0.63362 0.65860 0.67175 0.69932 0.71541 0.71801 0.73345 0.75711 0.75943 0.77018 0.77295 0.80236 0.81791 0.82444 0.84335 0.85445 0.85992 0.87566 0.88604 0.90863 0.92563 0.93500 0.94573 0.95967 0.97575 0.99057 1.00414 1.00627 1.03110 1.04106 1.04210 1.05782 1.06390 1.07558 1.07723 1.10409 1.11267 1.11511 1.12364 1.13744 1.14759 1.15379 1.16630 1.19573 1.21006 1.21111 1.22401 1.26742 1.27577 1.28347 1.33792 1.37228 1.38914 1.41721 1.45329 1.47065 1.55792 1.59870 1.69331 4.70476 4.76084 4.81081 5.02376 5.04291 5.11387 6.29934 7.19835 22.46658 22.47632 22.49743 22.57075 22.57783 22.59391 22.60854 22.64786 22.65838 22.66232 22.67840 31.48102 31.52057 41.38819 41.39989 41.47869 41.53013 166.67084 191.40682 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 S P O O O O N N 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 1.093036 1.399586 -0.641395 -0.572886 -0.533504 -0.487800 -0.542006 -0.559919 -0.349095 -0.307364 -0.349998 -0.314776 -0.369033 -0.367579 -0.390666 -0.427392 -0.401387 -0.395519 -0.725792 0.221770 0.247927 0.241160 0.213263 0.244269 0.234465 0.242798 0.261659 0.200922 0.199016 0.205739 0.200314 0.206007 0.209194 0.222386 0.212041 0.219882 0.193782 0.208775 0.208252 0.280544 0.280791 0.288531 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 S P O O O O N N C C C C C C C C C C C 1.093036 1.399586 -0.641395 -0.572886 -0.533504 -0.487800 -0.542006 -0.559919 0.120602 0.147059 0.128736 0.189682 0.030905 0.038473 0.024536 0.007035 0.012277 0.021508 0.124074 0.00000 1.86623527e+00 4.79934960e-02 -2.51198702e+00 2.26018836e+02 4.84852528e+00 2.04366329e+02 6.36094893e-01 6.02973070e-01 1.66795841e+02 -10.2474 -8.9680 -6.3999 0.0012 0.0019 0.0028 10.6715 19.9895 32.8335 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.9486 19.4825 32.6934 42.1897 49.5911 65.7258 75.7761 101.5982 125.5686 140.3976 165.8685 172.3938 178.4014 182.7304 217.0008 228.9422 235.8927 254.3753 268.2051 293.2762 305.2122 319.6637 331.1645 351.4627 373.3204 393.7632 418.4110 437.3769 444.4547 474.1355 489.0989 518.0291 529.7059 563.0294 594.4094 650.4829 701.8861 774.9613 804.8682 824.0608 828.0347 832.4396 845.0726 862.6278 898.6370 905.0553 913.4234 935.0620 944.8750 949.3632 955.4465 984.7492 1009.7496 1023.3364 1035.2659 1040.7604 1057.6754 1069.6053 1079.6530 1090.8504 1118.6151 1121.7827 1150.5687 1151.8046 1155.8013 1174.1422 1210.7912 1217.3686 1250.4708 1253.8070 1260.6323 1272.7377 1298.0388 1311.4588 1318.4668 1323.3287 1325.9338 1330.2685 1335.9780 1345.1245 1345.8276 1348.4851 1352.7360 1368.1010 1369.6505 1414.1288 1416.3598 1451.3701 1459.9866 1461.7550 1462.6086 1467.8403 1472.8134 1475.4247 1478.2919 1483.3369 1492.1852 2928.4866 2942.2953 2955.3896 2970.3382 2976.1254 2980.0716 2981.2122 2986.0122 2994.2188 2995.0940 3032.8334 3035.5990 3040.2828 3043.2207 3044.6753 3053.8378 3054.5291 3061.2966 3069.1835 3069.9890 3081.6619 3187.4671 3201.6798 3.6569 7.1073 4.2649 4.3302 2.9612 3.4466 6.0213 3.3234 5.1397 3.7052 2.5359 1.4007 2.7288 3.4456 2.9013 4.3655 3.3303 2.0004 2.6439 4.8837 3.3922 3.8146 5.3135 7.6356 5.0352 2.0867 5.3304 2.8786 4.2947 3.4639 5.0124 2.9036 4.2745 3.8193 9.0495 2.9828 2.5001 1.4062 1.4895 2.7815 4.4607 2.6758 1.5410 1.7400 2.4410 2.5678 2.7623 3.0027 2.7574 1.3337 1.5781 1.3279 2.4835 2.2807 2.1015 2.8533 2.2428 2.5273 1.4672 1.7107 3.9599 3.2136 1.3724 1.9867 2.3575 1.2108 1.7296 1.9422 1.2616 1.2443 1.1893 1.1613 1.2878 1.1380 1.4973 1.3196 1.3425 1.2753 1.3577 1.3693 1.3676 1.4074 1.3155 1.3453 1.3357 1.0533 1.0509 1.0915 1.0879 1.0831 1.0800 1.0812 1.0816 1.0866 1.0885 1.0735 1.0826 1.0701 1.0696 1.0677 1.0628 1.0636 1.0609 1.0593 1.0609 1.0666 1.0612 1.0991 1.0967 1.0248 1.1022 1.0992 1.1029 1.0990 1.0999 1.0925 1.1023 1.0941 1.1075 1.1077 0.0001 0.0016 0.0027 0.0045 0.0043 0.0088 0.0204 0.0202 0.0477 0.0430 0.0411 0.0245 0.0512 0.0678 0.0805 0.1348 0.1092 0.0763 0.1121 0.2475 0.1862 0.2297 0.3433 0.5557 0.4135 0.1906 0.5498 0.3244 0.4999 0.4588 0.7065 0.4591 0.7066 0.7133 1.8838 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