Gaussian 09 GINC-KIMIK2104 CBGUSER 000005210 EM64L-G09RevD.01 14-Apr-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 253.64159999999987 0 1 AuxInfo=1/0/N:15,16,13,14,7,11,12,17,18,4,5,9,10,8,19,6,3,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)/CRV:6.3,7.3,8.3,9.3,14.3,15.3/rA:45ClNCCCCCC3CCC3C3CCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s4s5;s3;s6;s9;s8;s8;s2;s2;s10;s10;s11;s12;s1s17s18;s4;s4;s5;s5;s6;s7;s7;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17496.inp" -scrdir="/scratch/" chk=000005210.chk nprocshared=8 mem=21GB #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 000005210 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 35 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 6 13 14 4 5 6 8 7 20 21 7 22 23 9 24 25 26 11 12 10 27 28 15 16 29 17 30 18 31 32 33 34 35 36 37 38 39 40 41 42 43 19 44 19 45 1.7205 1.4625 1.4623 1.4625 1.543 1.5429 1.5297 1.5296 1.5431 1.0905 1.0927 1.543 1.0968 1.0882 1.5406 1.0966 1.0933 1.0963 1.4042 1.4045 1.5429 1.0909 1.0881 1.5317 1.529 1.0976 1.395 1.0872 1.3949 1.0836 1.1088 1.0904 1.0914 1.0893 1.0908 1.1 1.0946 1.0959 1.095 1.0928 1.092 1.0976 1.3949 1.0869 1.395 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 13 4 4 4 5 5 6 3 3 3 7 7 20 3 3 3 7 7 22 2 2 2 3 3 9 4 4 4 5 5 25 3 3 11 6 6 6 10 10 27 9 9 9 15 15 16 8 8 17 8 8 18 2 2 2 32 32 33 2 2 2 35 35 36 10 10 10 38 38 39 10 10 10 41 41 42 11 11 19 12 12 19 1 1 17 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 18 18 18 19 19 19 13 14 14 5 6 8 6 8 8 7 20 21 20 21 21 7 22 23 22 23 23 3 9 24 9 24 24 5 25 26 25 26 26 11 12 12 10 27 28 27 28 28 15 16 29 16 29 29 17 30 30 18 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 19 44 44 19 45 45 17 18 18 110.4535 110.4613 110.4596 87.1707 112.0412 118.1745 112.0352 118.1692 108.1245 87.1559 122.7067 121.1181 108.2684 109.9057 105.0624 87.1596 115.3725 123.5686 113.3735 110.8777 105.5491 109.0476 111.5028 109.4664 108.9151 109.8761 108.0162 87.1618 115.8196 114.1603 115.7775 113.9736 108.8136 120.5874 120.7421 118.6705 116.0073 110.2684 117.0289 101.8611 105.4736 104.5764 109.6425 112.4809 108.0578 109.6812 108.4793 108.4 120.662 120.409 118.9281 120.672 122.7482 116.5765 98.8484 118.4625 117.5506 93.7097 94.0972 121.244 117.7389 115.5744 105.7107 110.1769 102.6336 102.8482 112.5317 109.9139 111.3129 106.9483 108.5349 107.3743 111.9169 113.8902 108.7333 110.4091 106.0127 105.3468 120.0095 119.1867 120.8038 119.9953 119.2375 120.7671 120.0036 120.0057 119.9907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D127 D128 D129 13 13 13 14 14 14 6 6 6 14 14 14 6 6 6 13 13 13 5 5 5 6 6 6 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 5 5 5 8 8 8 4 4 5 5 6 6 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 2 2 2 3 3 3 24 24 24 3 3 12 12 3 3 11 11 6 6 6 27 27 27 28 28 28 9 9 9 16 16 16 29 29 29 9 9 9 15 15 15 29 29 29 8 8 30 30 8 8 31 31 11 11 44 44 12 12 45 45 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 17 17 17 17 18 18 18 18 6 6 6 6 6 6 13 13 13 13 13 13 14 14 14 14 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 3 9 24 3 9 24 32 33 34 32 33 34 35 36 37 35 36 37 7 20 21 7 20 21 7 20 21 7 22 23 7 22 23 7 22 23 2 9 24 2 9 24 2 9 24 11 12 11 12 11 12 5 25 26 5 25 26 5 25 26 4 25 26 4 25 26 4 25 26 10 27 28 10 27 28 10 27 28 17 30 17 30 18 31 18 31 15 16 29 15 16 29 15 16 29 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 19 44 19 44 19 45 19 45 1 18 1 18 1 17 1 17 60.0016 -179.6924 -60.2316 -62.5016 57.8044 177.2653 144.1204 -116.738 44.7526 -93.3755 5.7661 167.2567 -47.6137 85.5201 -161.4815 -170.1133 -36.9795 76.019 25.09 -84.8534 136.6948 137.7489 27.8054 -110.6463 -95.5547 154.5018 16.0501 -25.0906 -139.6784 88.1945 -137.7552 107.657 -24.4701 95.5589 -19.0289 -151.156 73.456 -48.4295 -166.5634 169.5647 47.6792 -70.4547 -58.4956 179.6189 61.485 162.8922 -17.2098 59.9886 -120.1133 -68.5531 111.3449 -25.0878 -142.4562 89.9764 98.5074 -18.8611 -146.4285 -147.2509 95.3806 -32.1867 25.0888 142.4967 -90.1528 141.5723 -101.0198 26.3306 -99.9124 17.4955 144.8459 62.5194 177.6045 -63.0829 -177.0967 -62.0116 57.301 -57.7974 57.2876 176.6002 179.9045 -0.4458 0.0044 179.6541 -179.9056 0.7845 -0.0057 -179.3155 56.9237 -65.4004 174.9808 -62.8337 174.8423 55.2234 -171.7977 65.8782 -53.7406 -70.3624 170.5621 51.7292 53.6143 -65.4613 175.7058 171.8431 52.7675 -66.0654 -52.3752 73.7336 -169.1458 -174.6774 -48.5686 68.5521 67.0446 -166.8466 -49.7259 -0.0116 179.9388 -179.6664 0.284 0.0141 -179.8971 179.3651 -0.5461 -179.9877 0.02 0.0628 -179.9296 179.9864 -0.0212 -0.1038 179.8886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 270 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 45 45 45 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= 14535 NPrTT= 71352 LenC2= 13332 LenP2D= 43207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 5.84D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00256 0.00283 0.00348 0.00392 0.00584 0.00676 0.00761 0.00876 0.01015 0.01331 0.01600 0.02053 0.02101 0.02111 0.02141 0.02156 0.02156 0.02156 0.02158 0.02329 0.02570 0.03140 0.03557 0.03863 0.04018 0.04205 0.04723 0.04755 0.04768 0.04815 0.04915 0.05016 0.05071 0.05322 0.05437 0.05516 0.05579 0.05588 0.05689 0.06213 0.06372 0.06456 0.06607 0.06960 0.07216 0.07421 0.07474 0.08064 0.08309 0.09091 0.09651 0.11906 0.12948 0.15133 0.15649 0.15881 0.15936 0.15977 0.15999 0.16000 0.16000 0.16001 0.16001 0.16007 0.16015 0.16051 0.16091 0.16120 0.16672 0.17713 0.18301 0.19091 0.20736 0.21834 0.22028 0.22347 0.22867 0.23945 0.24208 0.24999 0.25578 0.26049 0.26746 0.27688 0.27904 0.28395 0.28619 0.29267 0.29455 0.30202 0.31561 0.31984 0.33071 0.33591 0.33876 0.33947 0.34049 0.34088 0.34117 0.34149 0.34237 0.34252 0.34334 0.34425 0.34515 0.34528 0.34623 0.34655 0.34756 0.34820 0.34877 0.34914 0.34993 0.35147 0.35167 0.35177 0.35273 0.35605 0.36057 0.36407 0.37505 0.41696 0.41900 0.43918 0.45355 0.45882 0.46486 0.46516 RFO step: Lambda=-3.38090160D-07. 1 2 3 0.00217848 0.00000252 0.00000000 0.00000194 0.00000086 0.00000086 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 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 D127 D128 D129 3.45321 2.80207 2.77703 2.76725 2.98535 3.00977 3.01848 2.90275 2.95411 2.08427 2.08272 2.95805 2.08346 2.08418 2.94237 2.09635 2.08311 2.08556 2.68847 2.67809 2.95372 2.09216 2.09503 2.92511 2.92528 2.10204 2.66507 2.07190 2.67300 2.06803 2.09707 2.10564 2.08782 2.08587 2.11137 2.09444 2.08951 2.09007 2.09236 2.09210 2.08426 2.09202 2.66194 2.06748 2.65616 2.06738 2.08071 2.06906 1.98958 1.52513 2.05737 1.99936 2.03730 1.90855 1.90893 1.56497 1.94212 2.06672 1.94401 2.04662 1.88418 1.55549 2.02962 1.97277 2.03658 1.95582 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-0.00089 -0.00115 -0.00112 -0.00078 -0.00104 -0.00101 -0.00076 -0.00102 -0.00099 0.00015 0.00009 -0.00005 -0.00012 -0.00014 -0.00015 0.00007 0.00006 -0.00204 -0.00233 -0.00217 -0.00179 -0.00208 -0.00192 -0.00172 -0.00201 -0.00185 0.00005 0.00006 0.00008 0.00045 0.00046 0.00048 0.00024 0.00025 0.00026 0.00081 0.00055 0.00085 0.00054 0.00029 0.00058 0.00067 0.00042 0.00071 0.00000 0.00003 0.00006 0.00010 -0.00003 0.00005 -0.00001 0.00006 0.00006 0.00005 0.00003 0.00001 -0.00005 -0.00004 -0.00013 -0.00011 3.45329 2.80231 2.77750 2.76762 2.98557 3.01007 3.01880 2.90277 2.95398 2.08425 2.08267 2.95799 2.08345 2.08410 2.94242 2.09641 2.08314 2.08554 2.68853 2.67816 2.95365 2.09211 2.09506 2.92514 2.92527 2.10206 2.66507 2.07189 2.67301 2.06799 2.09693 2.10554 2.08787 2.08592 2.11132 2.09436 2.08951 2.09005 2.09235 2.09210 2.08423 2.09201 2.66192 2.06748 2.65613 2.06738 2.08041 2.06870 1.98937 1.52518 2.05698 2.00017 2.03685 1.90830 1.90911 1.56523 1.94265 2.06629 1.94447 2.04613 1.88400 1.55570 2.02885 1.97337 2.03600 1.95647 1.89696 2.01586 1.93301 1.84032 1.96446 1.82697 1.86948 1.55242 2.04151 1.95543 2.04314 1.95137 1.90095 2.07421 2.15876 2.05008 2.04156 1.88801 1.91938 1.87524 1.88324 1.84646 1.97077 1.97746 1.83698 1.93548 1.86726 1.86650 2.12815 2.08829 2.06674 2.12429 2.09780 2.06110 1.90909 2.00111 1.91592 1.87518 1.88081 1.87777 1.93048 1.98995 1.91299 1.88107 1.87491 1.87008 1.93841 1.92811 1.95026 1.87409 1.88909 1.88115 1.93708 1.92341 1.93297 1.88461 1.88032 1.90413 2.07003 2.11031 2.10284 2.07397 2.10667 2.10254 2.08114 2.08229 2.11973 1.53506 -2.48906 -0.47250 -1.02161 1.23745 -3.02917 2.67209 -1.50387 0.61183 -1.02920 1.07802 -3.08946 -0.69280 1.43031 -2.75692 3.00447 -1.15561 0.94034 0.28717 -1.68387 2.40154 2.36395 0.39290 -1.80487 -1.63445 2.67769 0.47992 -0.28680 -2.37288 1.69823 -2.38192 1.81519 -0.39689 1.72365 -0.36242 -2.57450 1.41577 -0.82788 -2.85224 -3.08699 0.95255 -1.07181 -0.90978 3.12976 1.10540 2.70113 -0.45821 1.02260 -2.13675 -1.22759 1.89625 -0.29212 -2.38792 1.68296 1.67725 -0.41856 -2.63086 -2.42374 1.76364 -0.44866 0.28970 2.38407 -1.68918 2.36944 -1.81937 0.39057 -1.71098 0.38339 2.59333 1.12297 -3.04129 -1.03250 -2.87404 -0.75511 1.25368 -0.87535 1.24358 -3.03082 3.11094 -0.02971 -0.01401 3.12852 -3.11635 0.02433 0.00772 -3.13479 0.81254 -1.40635 2.84341 -1.31306 2.75124 0.71782 2.98637 0.76749 -1.26593 -1.24782 2.95775 0.86354 0.99308 -1.08454 3.10444 3.02256 0.94495 -1.14926 -0.99815 1.08870 -3.08588 3.04776 -1.14857 0.96003 1.01780 3.10466 -1.06992 0.00759 -3.13757 -3.13493 0.00309 0.00473 -3.13903 -3.13597 0.00346 3.13933 0.00560 0.00129 -3.13244 3.13785 -0.01161 -0.00159 3.13214 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000022 0.008961 0.002178 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.957682e-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 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 6 13 14 4 5 6 8 7 20 21 7 22 23 9 24 25 26 11 12 10 27 28 15 16 29 17 30 18 31 32 33 34 35 36 37 38 39 40 41 42 43 19 44 19 45 1.8274 1.4828 1.4695 1.4644 1.5798 1.5927 1.5973 1.5361 1.5632 1.1029 1.1021 1.5653 1.1025 1.1029 1.557 1.1093 1.1023 1.1036 1.4227 1.4172 1.563 1.1071 1.1086 1.5479 1.548 1.1123 1.4103 1.0964 1.4145 1.0944 1.1097 1.1143 1.1048 1.1038 1.1173 1.1083 1.1057 1.106 1.1072 1.1071 1.1029 1.107 1.4086 1.0941 1.4056 1.094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 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 6 6 13 4 4 4 5 5 6 3 3 3 7 7 20 3 3 3 7 7 22 2 2 2 3 3 9 4 4 4 5 5 25 3 3 11 6 6 6 10 10 27 9 9 9 15 15 16 8 8 17 8 8 18 2 2 2 32 32 33 2 2 2 35 35 36 10 10 10 38 38 39 10 10 10 41 41 42 11 11 19 12 12 19 1 1 17 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 18 18 18 19 19 19 13 14 14 5 6 8 6 8 8 7 20 21 20 21 21 7 22 23 22 23 23 3 9 24 9 24 24 5 25 26 25 26 26 11 12 12 10 27 28 27 28 28 15 16 29 16 29 29 17 30 30 18 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 19 44 44 19 45 45 17 18 18 119.216 118.5484 113.9946 87.3838 117.8786 114.5547 116.7289 109.3521 109.3738 89.6661 111.2751 118.4143 111.3836 117.263 107.9555 89.1231 116.2887 113.0314 116.6873 112.0605 108.6889 115.4739 110.7883 105.4408 112.5542 104.6841 107.0991 88.9311 116.9948 112.0112 117.0877 111.7802 108.9267 118.8557 123.668 117.4687 116.9631 108.1846 109.9626 107.454 107.9034 105.7927 112.9161 113.2852 105.2589 110.8922 106.9888 106.9528 121.9291 119.6553 118.4155 121.7094 120.1931 118.0974 109.4059 114.6423 109.7816 107.43 107.7568 107.5858 110.6132 114.0081 109.6188 107.774 107.4232 107.1421 111.0615 110.4714 111.746 107.3789 108.234 107.7813 110.9885 110.1991 110.7568 107.993 107.7319 109.0841 118.6053 120.9096 120.4848 118.8301 120.7023 120.4675 119.2412 119.3062 121.4511 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 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 D127 D128 13 13 13 14 14 14 6 6 6 14 14 14 6 6 6 13 13 13 5 5 5 6 6 6 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 5 5 5 8 8 8 4 4 5 5 6 6 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 2 2 2 3 3 3 24 24 24 3 3 12 12 3 3 11 11 6 6 6 27 27 27 28 28 28 9 9 9 16 16 16 29 29 29 9 9 9 15 15 15 29 29 29 8 8 30 30 8 8 31 31 11 11 44 44 12 12 45 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 17 17 17 17 18 18 18 6 6 6 6 6 6 13 13 13 13 13 13 14 14 14 14 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 3 9 24 3 9 24 32 33 34 32 33 34 35 36 37 35 36 37 7 20 21 7 20 21 7 20 21 7 22 23 7 22 23 7 22 23 2 9 24 2 9 24 2 9 24 11 12 11 12 11 12 5 25 26 5 25 26 5 25 26 4 25 26 4 25 26 4 25 26 10 27 28 10 27 28 10 27 28 17 30 17 30 18 31 18 31 15 16 29 15 16 29 15 16 29 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 19 44 19 44 19 45 19 45 1 18 1 18 1 17 1 88.0768 -142.4802 -26.9406 -58.505 70.938 -173.5224 152.9278 -86.3417 34.8725 -59.0469 61.6837 -177.1021 -39.5382 82.1006 -157.813 172.2076 -66.1536 53.9328 16.5299 -96.3633 137.7063 135.5543 22.6612 -103.2693 -93.5801 153.5267 27.5962 -16.5089 -136.0751 97.1729 -136.5804 103.8535 -22.8986 98.6328 -20.9334 -147.6854 81.0665 -47.5102 -163.4839 -176.8946 54.5287 -61.4451 -52.1188 179.3045 63.3308 154.8155 -26.2136 58.6573 -122.3718 -70.3058 108.6651 -16.8124 -136.9194 96.313 95.9801 -24.1269 -150.8944 -138.9745 100.9185 -25.849 16.6737 136.6988 -96.668 135.8872 -104.0877 22.5455 -97.9079 22.1172 148.7504 64.3924 -174.187 -59.0937 -164.6258 -43.2052 71.8881 -50.1103 71.3103 -173.5963 178.2351 -1.7074 -0.7995 179.258 -178.5456 1.4025 0.4385 -179.6133 46.672 -80.4442 163.0402 -75.1302 157.7536 41.238 171.205 44.0888 -72.4269 -71.4973 169.4634 49.473 56.8736 -62.1658 177.8439 173.1667 54.1273 -65.863 -57.2363 62.3463 -176.8564 174.5924 -65.8251 54.9723 58.2771 177.8597 -61.343 0.435 -179.7715 -179.6219 0.1717 0.2723 -179.8563 -179.6769 0.1945 179.8665 0.3179 0.072 -179.4765 179.7883 -0.6634 -0.0834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 253.64159999999987 AuxInfo=1/0/N:15,16,13,14,7,11,12,17,18,4,5,9,10,8,19,6,3,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)/CRV:6.3,7.3,8.3,9.3,14.3,15.3/rA:45ClNCCCCCC3CCC3C3CCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s4s5;s3;s6;s9;s8;s8;s2;s2;s10;s10;s11;s12;s1s17s18;s4;s4;s5;s5;s6;s7;s7;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.470212 0.000000 6.058794 2.436989 0.000000 6.923795 3.085100 1.542958 0.000000 6.922710 3.812046 1.542891 2.127491 0.000000 6.692501 1.462478 1.529672 2.547953 2.547808 0.000000 7.159069 4.350976 2.127326 1.543070 1.543033 3.432773 0.000000 4.529236 2.843963 1.529560 2.636078 2.635948 2.476923 3.063560 0.000000 8.207098 2.482735 2.498233 2.864537 2.857282 1.540589 3.637363 3.840407 0.000000 9.188914 3.100506 3.922422 4.348404 4.308411 2.615069 5.173130 5.089457 1.542921 0.000000 3.999832 3.595031 2.548947 3.910290 3.240671 3.112500 4.056292 1.404193 4.523488 5.582222 0.000000 3.999705 3.375047 2.551177 3.004529 3.716254 3.502127 3.607549 1.404512 4.809452 6.050947 2.415953 0.000000 5.129391 1.462343 2.846265 3.715037 4.328959 2.402494 4.836847 2.403758 3.781803 4.443613 2.917089 2.645231 0.000000 7.096133 1.462518 2.873003 2.727498 4.202182 2.402751 4.239967 3.458026 2.877988 3.601139 4.562990 3.562998 2.402616 0.000000 9.082322 3.667543 4.417717 5.260270 4.693891 3.047797 5.884224 5.338921 2.513088 1.531715 5.440093 6.476538 4.703015 4.612570 0.000000 9.304318 2.922246 4.568499 4.854908 5.341199 3.184630 6.000108 5.526667 2.553936 1.528999 6.121303 6.228528 4.237334 3.188704 2.502298 0.000000 2.702981 4.577493 3.835157 5.053765 4.554952 4.383973 5.193582 2.432208 5.855858 6.842218 1.394984 2.789629 3.529848 5.502123 6.621818 7.235553 0.000000 2.703105 4.406846 3.836650 4.390552 4.904708 4.668683 4.851165 2.432492 6.079449 7.229694 2.789936 1.394852 3.308808 4.706076 7.496640 7.326470 2.416062 0.000000 1.720491 4.919510 4.338304 5.247427 5.246547 5.027343 5.524092 2.808745 6.522325 7.574287 2.416245 2.416057 3.698524 5.562109 7.559808 7.775376 1.394922 1.395036 0.000000 7.947547 3.295137 2.321303 1.090549 2.681509 2.806169 2.150667 3.611274 2.545294 3.907429 4.837491 3.998654 4.256137 2.681494 5.055741 4.385985 6.038564 5.389940 6.268260 0.000000 6.671984 3.449311 2.305979 1.092745 3.078179 3.318530 2.173329 2.876982 3.791993 5.190212 4.264043 2.699709 3.828125 2.780776 6.158053 5.453049 5.193135 4.009305 5.090841 1.732848 0.000000 6.577047 4.512413 2.243596 3.071906 1.096796 3.245983 2.219626 2.784541 3.750343 5.090773 2.954998 3.932053 4.770519 5.087783 5.199238 6.180113 4.158391 4.901172 4.993845 3.748550 3.883130 0.000000 7.929998 4.192690 2.328425 2.718007 1.088238 2.807595 2.182212 3.605576 2.550487 3.856154 4.105683 4.730508 4.966309 4.579676 4.240298 5.094080 5.463174 5.947029 6.253251 2.868431 3.774939 1.739866 0.000000 6.546295 2.100095 2.164060 3.483718 2.877381 1.096636 4.086238 2.720631 2.149670 2.829111 2.821996 3.938272 2.647697 3.353917 2.663842 3.538213 4.063136 4.904678 4.955331 3.824182 4.273673 3.256582 3.065937 0.000000 8.215247 5.149465 3.085813 2.246274 2.245743 4.193370 1.093253 4.149392 4.024926 5.489064 5.110880 4.655032 5.801676 4.889167 6.306948 6.392051 6.263359 5.897218 6.600024 2.384698 2.816378 2.895135 2.425666 4.872104 0.000000 6.593930 4.929477 2.653740 2.228871 2.226578 4.137958 1.096345 3.049856 4.606259 6.147808 3.970072 3.332711 5.122521 4.832953 6.769727 6.909173 4.890088 4.388416 5.065930 3.040590 2.429899 2.466423 3.057756 4.704903 1.780516 0.000000 8.560866 3.421415 2.753270 3.181264 2.493947 2.174366 3.476966 4.152923 1.090896 2.064600 4.677440 5.272256 4.570976 3.882306 2.649930 3.416308 6.063414 6.533221 6.867916 2.911165 4.235657 3.275948 1.825389 2.465440 3.715772 4.478963 0.000000 8.671450 2.864879 2.814896 2.558247 3.155302 2.254087 3.470540 4.240464 1.088090 2.111955 5.167498 4.981088 4.222288 2.680188 3.418901 2.780438 6.476904 6.329129 6.973438 1.862907 3.381264 4.194249 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0.21512 0.51692 0.21465 0.51314 0.19747 0.51964 0.24430 0.52358 0.26556 0.51853 0.24484 0.51658 0.25170 0.51588 0.26782 0.51712 0.27629 0.52056 0.28286 0.51069 0.23322 0.51724 0.28362 0.51648 0.23326 0.51709 0.23413 1.4253 -1.3047 -0.3080 1.9567 -135.0509 -128.6310 -117.7928 -3.2986 1.8813 2.8825 -7.8927 -1.4727 9.3655 -3.2986 1.8813 2.8825 112.2447 -32.9511 0.6367 22.1881 -31.2611 -5.6296 5.4064 -10.0237 3.0286 -2.3105 -6330.0014 -1585.4179 -968.9307 113.6547 55.6229 89.4703 -2.0414 0.8569 -1.4045 -1296.1148 -1137.1957 -430.1258 18.2961 7.1879 14.2363 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 253.64159999999987 AuxInfo=1/0/N:15,16,13,14,7,11,12,17,18,4,5,9,10,8,19,6,3,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)/CRV:6.3,7.3,8.3,9.3,14.3,15.3/rA:45ClNCCCCCC3CCC3C3CCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s4s5;s3;s6;s9;s8;s8;s2;s2;s10;s10;s11;s12;s1s17s18;s4;s4;s5;s5;s6;s7;s7;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.656326 0.000000 6.199324 2.605272 0.000000 7.051171 3.464775 1.579777 0.000000 6.890121 4.040939 1.592704 2.191507 0.000000 6.858069 1.482794 1.597309 2.721575 2.715984 0.000000 7.294279 4.682481 2.215999 1.563247 1.565331 3.599966 0.000000 4.664651 3.007084 1.536069 2.621460 2.552964 2.557099 3.090007 0.000000 8.401869 2.502372 2.623665 3.147838 3.192244 1.557033 3.916999 3.955594 0.000000 9.342308 3.160454 4.045385 4.703479 4.555545 2.659777 5.437623 5.201938 1.563041 0.000000 4.108947 3.688963 2.548099 3.891956 3.070463 3.183421 4.021875 1.422675 4.611211 5.613293 0.000000 4.113019 3.584352 2.604146 3.047080 3.696882 3.595973 3.717986 1.417185 4.958418 6.233779 2.427429 0.000000 5.799028 1.469540 3.454791 4.560589 4.853688 2.546646 5.647432 3.216820 3.781932 4.171694 3.460268 3.649588 0.000000 7.096755 1.464366 3.167123 3.372063 4.681817 2.533462 4.858979 3.583935 3.167338 3.954912 4.612107 3.676016 2.460507 0.000000 9.071566 3.632073 4.475069 5.521143 4.836377 3.080628 6.047619 5.359704 2.592925 1.547900 5.367658 6.540957 4.171026 4.804148 0.000000 9.755053 3.207746 4.890622 5.409116 5.738506 3.404777 6.443907 5.889814 2.598524 1.547991 6.411708 6.681250 4.115356 3.659980 2.549753 0.000000 2.799703 4.667598 3.863788 5.066972 4.396108 4.458748 5.190064 2.476930 5.947597 6.868758 1.410297 2.822936 4.063413 5.493066 6.513783 7.541244 0.000000 2.798094 4.589783 3.902771 4.444469 4.858902 4.769196 4.954384 2.473151 6.227791 7.395126 2.817520 1.414491 4.233108 4.730804 7.525298 7.780346 2.454806 0.000000 1.827360 5.031362 4.372155 5.267795 5.122483 5.097819 5.560070 2.837292 6.624599 7.649075 2.423936 2.427732 4.396799 5.521876 7.491786 8.142275 1.408640 1.405577 0.000000 8.037918 3.505767 2.230840 1.102948 2.754622 2.794190 2.217554 3.526289 2.672664 4.170434 4.746790 3.998116 4.823533 3.268722 5.234334 4.803142 5.989921 5.411222 6.243925 0.000000 6.780795 3.769206 2.316760 1.102126 3.143214 3.419115 2.288417 2.830679 4.002806 5.510506 4.227450 2.703165 4.739043 3.320525 6.372664 5.993466 5.191490 4.033861 5.091513 1.783440 0.000000 6.424779 4.665723 2.303840 3.122560 1.102517 3.394771 2.283856 2.666386 4.068268 5.288836 2.701910 3.849201 5.205487 5.454135 5.282875 6.521845 3.889701 4.765840 4.764511 3.821838 3.924486 0.000000 7.849380 4.273923 2.264416 2.780532 1.102901 2.814183 2.227886 3.469025 2.774502 3.973172 3.864953 4.681455 5.210512 5.000067 4.257501 5.316116 5.236798 5.872653 6.082810 2.940134 3.854975 1.791982 0.000000 6.652058 2.074900 2.163418 3.581170 2.906732 1.109339 4.143884 2.749256 2.161183 2.808641 2.837436 3.980866 2.563273 3.416388 2.625342 3.720818 4.076295 4.953222 4.969179 3.775963 4.321127 3.269856 2.923927 0.000000 8.366585 5.471774 3.153988 2.285445 2.288417 4.330658 1.102335 4.178079 4.281326 5.738416 5.068138 4.787739 6.561304 5.570905 6.458652 6.794613 6.256212 6.027692 6.650235 2.501640 2.980961 2.995049 2.511419 4.898697 0.000000 6.762544 5.291478 2.787420 2.225969 2.224918 4.339284 1.103629 3.127911 4.897865 6.421694 3.985671 3.483171 6.071146 5.420368 6.935112 7.387231 4.932531 4.528246 5.143834 3.098016 2.522195 2.501351 3.097397 4.802906 1.795090 0.000000 8.705466 3.439246 2.710481 3.138152 2.673612 2.173940 3.460192 4.156302 1.107122 2.169538 4.725419 5.279632 4.638634 4.113525 2.935049 3.493201 6.124680 6.569608 6.904995 2.697192 4.160277 3.542261 1.952011 2.546176 3.644737 4.501701 0.000000 8.829379 2.753922 2.966386 2.943422 3.660352 2.198207 3.950703 4.337455 1.108644 2.176602 5.249443 5.095174 4.195633 2.865486 3.521562 2.703529 6.554918 6.434982 7.043327 2.162611 3.644568 4.671207 3.346823 3.085667 4.197554 4.946812 1.767175 0.000000 10.308407 4.187322 4.715623 5.166060 4.947880 3.534015 5.734874 6.015350 2.143730 1.112350 6.454512 7.075572 5.270722 4.833238 2.153947 2.153545 7.765822 8.299696 8.580739 4.488294 6.039712 5.716992 4.174048 3.708839 5.829095 6.787661 2.312841 2.531007 0.000000 4.959003 3.891242 2.734997 4.216573 2.876958 3.105842 4.160235 2.183952 4.349148 5.194624 1.096403 3.426836 3.749008 5.031082 4.736654 6.171346 2.159316 3.913780 3.411448 4.936948 4.787436 2.371744 3.423626 2.454622 5.094629 4.294601 4.322219 5.164385 5.965522 0.000000 4.955967 3.715938 2.838792 2.714258 3.994660 3.835495 3.633204 2.183113 4.995804 6.343554 3.429320 1.094356 4.056642 3.384077 6.894225 6.669568 3.917024 2.157890 3.409648 3.571381 2.018565 4.377380 4.932215 4.475690 4.597897 3.437278 5.359515 4.890448 7.124396 4.346949 0.000000 6.417138 2.115352 4.466281 5.427801 5.897685 3.427331 6.628423 4.275179 4.417032 4.533479 4.531863 4.530410 1.109722 2.714401 4.568382 4.097185 4.996130 5.001048 5.199453 5.565724 5.519896 6.298801 6.190967 3.494363 7.503471 7.079007 5.386364 4.709938 5.631636 4.818254 4.813451 0.000000 4.774835 2.183250 3.510889 4.559029 4.935133 3.098012 5.595056 2.809068 4.517171 5.141056 3.041185 2.911051 1.114255 2.815859 5.149399 5.161107 3.357452 3.243564 3.432426 5.036257 4.548055 5.167500 5.504891 3.151093 6.599764 5.819712 5.271308 4.865125 6.215443 3.622023 3.421486 1.792713 0.000000 5.848758 2.116401 3.668531 5.015240 4.818369 2.671811 5.873040 3.426758 3.872475 4.064833 3.250484 4.153347 1.104827 3.405457 3.663341 4.238441 3.850262 4.650750 4.497611 5.306394 5.371844 5.008496 5.074533 2.213538 6.776948 6.313867 4.598648 4.539441 5.154486 3.260553 4.753029 1.788843 1.790558 0.000000 7.983083 2.121518 3.268826 3.087432 4.593416 2.692602 4.590908 4.074754 2.792685 3.660748 5.209824 4.264847 3.409317 1.103797 4.804606 3.398843 6.241678 5.473662 6.331904 2.645502 3.132253 5.518308 4.762516 3.727304 5.114237 5.290187 3.679584 2.141381 4.345259 5.527201 3.818278 3.682106 3.850035 4.223993 0.000000 6.431892 2.173490 3.135233 3.141952 4.681699 3.045815 4.630481 3.220523 3.915726 4.922231 4.389454 2.915248 2.840626 1.117287 5.707981 4.761327 5.120671 3.920290 4.904159 3.309723 2.761831 5.383013 5.219664 3.915721 5.424455 4.987513 4.710313 3.596955 5.776558 5.023335 2.444082 3.207711 2.746048 3.844155 1.794334 0.000000 7.547761 2.112497 4.240136 4.465123 5.759977 3.432544 5.964898 4.526154 3.946472 4.395940 5.436006 4.496684 2.677086 1.108331 5.206895 3.710121 6.175798 5.364034 6.124163 4.294835 4.333967 6.503618 6.033302 4.177359 6.657368 6.511080 4.981105 3.619811 5.290253 5.860510 4.201954 2.455210 3.098166 3.679592 1.783084 1.790727 0.000000 8.273197 3.132417 4.346826 5.564797 4.953437 2.891521 6.205306 4.945264 2.952432 2.201992 4.833150 6.056429 3.325200 4.441386 1.105720 2.785983 5.838047 6.900860 6.784707 5.436166 6.303370 5.302702 4.600661 2.268813 6.782666 6.983724 3.498676 3.874044 3.087126 4.282861 6.499323 3.679411 4.312342 2.692634 4.692678 5.300568 4.756479 0.000000 10.013921 4.568075 5.576965 6.575823 5.890973 4.160780 7.094623 6.450995 3.542331 2.194718 6.402013 7.616662 5.010600 5.671273 1.106019 2.819528 7.491299 8.568883 8.492144 6.212371 7.424214 6.314120 5.236342 3.708230 7.438754 8.006236 3.846766 4.352634 2.453543 5.729804 7.962505 5.236208 6.039506 4.464513 5.639696 6.640743 5.932482 1.782262 0.000000 8.950440 4.116692 4.312703 5.422497 4.324932 3.206373 5.661952 5.207246 2.791825 2.211766 5.073401 6.513417 4.647469 5.353940 1.107228 3.524575 6.258978 7.490265 7.359651 5.238800 6.372518 4.632632 3.648396 2.574765 6.029933 6.520891 2.727827 3.839838 2.550939 4.282911 6.950212 5.237070 5.491468 4.032215 5.335624 6.132610 5.920820 1.792965 1.788069 0.000000 10.228852 3.572776 5.115749 5.308068 5.985279 3.812452 6.434639 6.215349 2.844196 2.202183 6.941587 6.869834 4.674367 3.595117 3.516903 1.107094 8.102208 8.046222 8.579095 4.542458 5.801883 6.888027 5.581473 4.381606 6.682409 7.399740 3.708339 2.497939 2.488321 6.805291 6.680634 4.630732 5.630175 5.001295 3.056893 4.663616 3.610513 3.830129 3.806359 4.382865 0.000000 8.964257 2.521304 4.672375 5.321019 5.755456 3.148079 6.479643 5.426256 2.870356 2.189016 5.918806 6.100452 3.205219 3.015531 2.844496 1.102943 6.921651 7.085717 7.432286 4.881637 5.774454 6.473211 5.526697 3.443339 6.990065 7.319678 3.909525 3.020853 3.079207 5.799821 6.131628 3.040527 4.264340 3.431569 3.067703 4.117376 2.902710 2.634577 3.252438 3.842912 1.787880 0.000000 10.582316 4.178215 5.909333 6.488814 6.670753 4.384382 7.459152 6.872957 3.556044 2.199208 7.271327 7.703316 4.882921 4.682852 2.766969 1.107050 8.360683 8.749481 9.024783 5.869611 7.097479 7.397941 6.161742 4.525180 7.771248 8.418822 4.323132 3.734276 2.505206 6.943279 7.737766 4.726907 5.974381 4.870513 4.465731 5.795007 4.593153 3.065831 2.582682 3.806754 1.788230 1.800132 0.000000 2.929710 5.437958 4.732091 6.027327 5.081762 5.185944 6.026324 3.468406 6.624718 7.399371 2.184286 3.916993 4.697369 6.399054 6.829340 8.121715 1.094066 3.444094 2.178284 6.921047 6.233803 4.421698 5.820134 4.608273 7.051668 5.774411 6.751108 7.340925 8.284391 2.494172 5.011035 5.568020 4.082038 4.266694 7.164447 6.115226 7.029021 6.117098 7.729436 6.500718 8.783395 7.509925 8.851871 0.000000 2.927930 5.319023 4.787797 5.083482 5.779130 5.653208 5.663663 3.463220 7.065162 8.248065 3.911516 2.185830 4.955334 5.210503 8.471536 8.511039 3.444405 1.094013 2.175295 6.017830 4.466738 5.741774 6.809435 5.936841 6.689378 5.154355 7.454171 7.149987 9.154286 5.007738 2.488604 5.575709 3.915608 5.499772 5.949556 4.264217 5.729106 7.834334 9.506159 8.497969 8.691267 7.775598 9.493209 4.344918 0.000000 0.5675475 0.1878673 0.1696630 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= 242 242 242 242 242 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 14535 NPrTT= 71352 LenC2= 13231 LenP2D= 42392. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 6.62D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 238 238 240 240 240 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1176.49218251096 -1176.59220141912 -0.100018908162 -1176.90266991607 -0.310468496953 -1176.90893143557 -0.006261519499 -1176.95887131846 -0.049939882884 -1176.95947067651 -0.000599358053 -1176.95959019400 -0.000119517490 -1176.95959966386 -0.000009469855 -1176.96017276118 -0.000573097328 -1176.96017340242 -0.000000641236 -1176.96017327499 0.000000127427 -1176.96017369767 -0.000000422676 -1176.96017371500 -0.000000017332 -1176.96017371579 -0.000000000786 -1176.96017371583 -0.000000000044 -1176.96017371588 -0.000000000052 -1176.96017372 16 1.173522017963e+03 -6.134790924508e+03 2.095759147666e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500327140. IVT= 209640 IEndB= 209640 NGot= 2818572288 MDV= 2326151649 LenX= 2326151649 LenY= 2326088708 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.60748135e-01 -5.13319226e-01 -1.21189847e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 17 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.043853737 0.017626256 0.000945950 0.003178424 -0.026941286 0.011152525 0.027930722 0.020164363 0.008520530 -0.032781111 -0.041405556 -0.021391372 -0.043572449 -0.027844483 0.025120476 0.021083825 -0.014940114 -0.003881017 0.011436797 -0.021131271 0.002044288 0.005837868 -0.039043428 0.002152274 0.024543377 0.015153784 0.016804184 -0.018238539 0.013168033 -0.001333864 0.000374336 -0.013230823 0.004641929 -0.013347036 -0.014838779 0.006306692 0.026835029 0.102073506 -0.033866580 0.003241706 0.036700418 -0.032515890 0.009365168 0.002536536 0.004074012 0.020019111 0.010009849 0.000274673 0.000037974 0.004395986 0.012363064 -0.005073417 -0.004256562 -0.009320162 0.028326019 -0.009087546 -0.001509755 0.005255191 0.011234997 0.005375354 -0.004414133 0.008105809 -0.006779078 -0.004696827 0.001480498 0.006814414 0.008370675 0.010919285 -0.003862007 -0.001840328 0.004223037 0.005096510 0.002038028 -0.007812288 -0.000622085 -0.004489264 0.001450566 0.000243519 -0.005306577 -0.006866616 0.006551546 -0.005939569 -0.003645387 -0.009435514 0.005700680 -0.005431867 0.000287503 0.003765271 -0.000408648 0.004538057 0.005897622 -0.003485336 -0.003360898 0.002456159 0.019742233 -0.007051550 -0.009141015 -0.018514719 0.008494502 -0.005854267 -0.018890630 0.001964723 0.001851449 -0.003987602 0.009254986 -0.008266021 -0.010336650 -0.000168110 0.001521506 0.007806446 -0.007518923 -0.005423395 0.002920248 -0.001867828 0.005220701 0.005000115 0.002791614 -0.001521966 -0.004635021 0.006672018 -0.002197796 -0.002212620 -0.007491980 -0.008845891 -0.002876328 -0.000928439 0.009197773 0.003762415 0.000132442 -0.003934168 0.002601952 0.003865402 -0.004747903 0.000747228 -0.003578133 0.102073506 0.016298574 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1177.07467731719 -1177.07472771436 -0.000050397173 -1177.07472703818 0.000000676178 -1177.07478573966 -0.000058701475 -1177.07478614978 -0.000000410121 -1177.07478608544 0.000000064338 -1177.07478671105 -0.000000625613 -1177.07478671795 -0.000000006898 -1177.07478671853 -0.000000000581 -1177.07478671863 -0.000000000093 -1177.07478671866 -0.000000000038 -1177.07478672 11 1.171860272027e+03 -6.019111706041e+03 2.038925585452e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500327140. IVT= 209640 IEndB= 209640 NGot= 2818572288 MDV= 2326151649 LenX= 2326151649 LenY= 2326088708 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.699480 -13.978177 -9.965021 -9.927665 -9.920069 -9.919788 -9.919196 -9.916502 -9.913929 -9.913738 -9.906035 -9.903108 -9.895984 -9.893262 -9.892637 -9.892443 -9.885719 -9.876148 -9.865689 -9.178505 -7.004191 -6.990566 -6.990262 -0.828844 -0.807376 -0.777047 -0.750557 -0.718907 -0.688695 -0.676156 -0.658401 -0.632885 -0.603331 -0.597697 -0.593773 -0.573982 -0.557314 -0.537713 -0.515230 -0.495368 -0.471948 -0.457575 -0.435808 -0.429420 -0.421020 -0.415669 -0.411165 -0.401318 -0.388167 -0.386027 -0.380584 -0.374275 -0.363511 -0.351304 -0.349893 -0.342415 -0.337041 -0.332389 -0.326540 -0.323295 -0.319124 -0.316542 -0.314019 -0.304742 -0.299404 -0.286640 -0.278759 -0.276798 -0.273535 -0.266770 -0.265329 -0.259240 -0.255738 -0.237136 -0.213213 -0.143622 -0.049577 -0.044283 -0.012419 0.056177 0.069508 0.075530 0.080805 0.083993 0.085612 0.097142 0.100767 0.105836 0.107113 0.118216 0.122462 0.129589 0.131099 0.139306 0.142253 0.145119 0.149213 0.151378 0.156506 0.163604 0.166884 0.170032 0.175451 0.183844 0.184294 0.185935 0.188603 0.203631 0.208479 0.209546 0.211783 0.217220 0.222320 0.224888 0.228517 0.230934 0.243137 0.248134 0.254019 0.258678 0.263397 0.272109 0.273596 0.280771 0.289249 0.297448 0.300427 0.307415 0.314423 0.321151 0.327774 0.334385 0.337828 0.343746 0.350756 0.362975 0.365308 0.366810 0.374743 0.382748 0.384880 0.389609 0.393102 0.403020 0.417291 0.420618 0.427047 0.429412 0.433239 0.441163 0.450949 0.456767 0.460710 0.467721 0.471508 0.484497 0.490405 0.493048 0.501090 0.507508 0.518091 0.525335 0.557003 0.572247 0.575740 0.581208 0.590182 0.613968 0.622486 0.628458 0.639927 0.662706 0.689484 0.699046 0.702696 0.718510 0.755512 0.761758 0.783418 0.822688 0.836533 0.860636 0.878916 0.886745 0.900851 0.905059 0.947990 0.950116 0.958721 0.965664 0.982818 0.995696 1.005627 1.011626 1.026352 1.038507 1.048618 1.053775 1.070599 1.084824 1.095412 1.106577 1.114390 1.123222 1.130241 1.145617 1.148882 1.155698 1.193286 1.201712 1.213149 1.218789 1.227489 1.244813 1.250719 1.268133 1.293856 1.306234 1.307320 1.356362 1.379584 1.384752 1.420536 1.457433 1.490539 1.534403 1.600248 5.879016 5.909699 5.914366 8.810631 22.319987 22.502808 22.545278 22.550551 22.569224 22.576042 22.609202 22.614338 22.620436 22.645603 22.662050 22.694731 22.699440 22.704765 22.714281 22.754754 22.785495 31.571396 217.712382 137.016902 22.049078 15.956539 15.959596 15.954359 15.954527 15.954501 15.958025 15.954089 15.954208 15.957680 15.957814 15.960263 15.956944 15.958292 15.956463 15.956854 15.957032 15.956924 21.398079 20.479158 20.497477 20.497484 1.688208 1.860582 1.678854 2.020904 1.350446 1.601178 1.806501 1.574899 1.410287 1.349230 1.353600 1.495238 1.516973 1.481304 1.497514 1.427675 1.225846 1.301976 1.294744 1.035670 1.063983 1.326383 1.427418 1.216415 1.139138 1.160496 1.104862 1.039825 1.058528 1.123714 1.492780 1.059862 1.094811 1.125939 1.100280 1.206766 1.373895 1.178033 1.176802 1.281239 1.154149 1.337960 1.480781 1.219380 1.416618 1.309524 1.732847 2.071799 1.364137 1.407805 1.147559 1.631846 1.730637 1.394954 1.545496 2.630223 1.134711 1.175165 1.524534 1.122262 1.208614 1.172430 1.313663 1.157396 1.198518 1.134254 1.116171 1.228254 1.168810 1.223611 1.149074 1.100363 1.161048 1.143275 1.164796 1.281075 1.314236 1.385084 1.171890 1.164990 1.203080 1.172730 1.233219 1.097190 1.436408 1.209210 1.294326 1.154820 1.214667 1.393604 1.232270 1.434594 1.448173 1.437453 1.601777 1.429666 1.410766 1.168845 1.308131 1.329967 1.285379 1.442755 1.327050 1.587403 1.361643 1.558613 1.552310 1.529505 1.555696 1.825996 1.550365 1.511402 2.017527 1.781645 1.905510 1.593219 1.720193 2.087855 1.894763 1.861781 2.061620 2.264254 1.988710 2.160878 2.166435 2.055000 2.122136 1.913966 1.907019 2.215816 2.010637 2.003247 2.658958 2.154208 2.167054 2.077002 1.976380 2.224368 2.405482 1.776194 2.181882 2.021693 1.860843 1.963908 2.762651 2.477175 2.289912 2.998858 1.980509 2.844548 2.209425 2.337404 2.307035 2.373510 2.551052 2.678743 2.479841 2.381284 2.703351 2.620733 2.922607 2.831257 2.779894 3.026743 2.981341 3.062076 3.009577 2.954307 2.919924 3.071038 2.969289 3.024047 2.854264 2.771311 2.824105 3.029695 2.646155 2.996478 2.738681 2.847550 2.720742 2.731117 2.676755 2.712223 2.702886 2.656249 2.712017 2.674882 2.742728 2.802944 2.788074 2.746213 2.760376 2.754905 2.817080 2.732173 3.129894 2.839065 2.907622 3.082328 2.909552 2.950371 3.400386 3.921940 16.519449 16.515548 16.580443 34.860658 57.406660 57.412687 57.394553 57.409041 57.407818 57.408360 57.398174 57.400237 57.400890 57.397208 57.397234 57.377903 57.394691 57.381006 57.399462 57.394994 57.385101 80.070887 561.919861 1.171860272027D+03 PT7010.200S 2017-04-14T06:13:43.000+02:00 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 Cl N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.006239 -0.005381 0.316552 -0.563952 -0.570334 -0.263290 -0.534733 0.494814 -0.501930 -0.035465 -0.421677 -0.416177 -0.832474 -0.695547 -0.754799 -0.697892 -0.225955 -0.230072 -0.192777 0.238899 0.222054 0.228229 0.229965 0.283226 0.238450 0.234787 0.204314 0.223228 0.195061 0.260541 0.267226 0.264528 0.268431 0.289389 0.236057 0.210851 0.236636 0.231713 0.216299 0.206597 0.196587 0.256090 0.199142 0.250255 0.248772 0.00000 -9.91979 -9.91920 -9.91650 -9.91393 -9.91374 -9.90604 -9.90311 -9.89598 -9.89326 -9.89264 -9.89244 -9.88572 -9.87615 -9.86569 -9.17850 -7.00419 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-0.04125 -0.23382 -0.07491 -0.06698 0.03208 -0.05128 0.11031 -0.08314 -0.01661 -0.02739 0.04162 0.00168 -0.00333 -0.00575 -0.02681 0.00973 -0.01597 -0.04140 0.11329 0.00166 -0.04789 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 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 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 43 H 1S 2S 44 H 1S 2S 45 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 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|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 0.74383 1.22403 0.97454 1.01045 1.08688 0.92729 1.78490 1.79953 1.80316 0.22879 0.22805 0.22737 0.69510 0.87709 0.92756 0.62950 0.92387 0.97337 1.15919 0.83114 0.81117 0.71173 1.17965 0.98262 0.89870 0.35818 0.15099 0.01766 1.17443 0.81375 0.71688 0.65760 0.85093 0.85600 0.84326 -0.08386 -0.05861 0.00348 1.17430 0.81413 0.72214 0.67619 0.92715 0.83546 0.88750 0.22986 0.10242 0.17692 1.17434 0.81412 0.72391 0.67534 0.92952 0.83057 0.87932 0.24208 0.10267 0.17247 1.17444 0.81393 0.72708 0.62319 0.86932 0.83546 0.85493 0.04651 0.06762 0.11929 1.17432 0.81426 0.72540 0.62534 0.92702 0.88503 0.83209 0.22052 0.16235 0.08676 1.17441 0.81379 0.75289 0.44156 0.89145 0.78718 0.89646 -0.14549 0.13299 -0.24961 1.17431 0.81408 0.72124 0.65821 0.85571 0.88467 0.90980 0.07852 0.15616 0.20701 1.17437 0.81414 0.72419 0.56372 0.87822 0.86224 0.85234 0.08826 0.02944 0.01581 1.17437 0.81399 0.75129 0.54372 0.89955 0.79561 0.92112 0.12966 0.20279 0.17575 1.17437 0.81396 0.75047 0.56457 0.89307 0.80009 0.92278 0.06839 0.22143 0.20201 1.17429 0.81431 0.73413 0.69189 0.89185 0.84562 0.93710 0.18134 0.13563 0.20932 1.17426 0.81435 0.73086 0.70617 0.93795 0.93692 0.80883 0.21242 0.20514 0.10585 1.17427 0.81430 0.72508 0.69971 0.91402 0.90204 0.88399 0.23424 0.21971 0.17711 1.17427 0.81430 0.72551 0.69680 0.92378 0.89493 0.88209 0.23441 0.19850 0.16390 1.17438 0.81406 0.75133 0.53415 0.89638 0.80934 0.91278 0.02512 0.22011 0.10068 1.17437 0.81405 0.75088 0.53609 0.91119 0.79852 0.90906 0.10535 0.16982 0.06493 1.17451 0.81398 0.74936 0.65967 0.75857 0.82775 0.94477 -0.01026 0.19096 0.00796 0.51617 0.25812 0.51930 0.26202 0.51739 0.24746 0.51620 0.27034 0.51940 0.25729 0.51678 0.25487 0.51371 0.26527 0.51703 0.29018 0.51575 0.29237 0.51792 0.29798 0.51660 0.23914 0.51688 0.25675 0.51295 0.27502 0.51169 0.26412 0.51440 0.27286 0.51542 0.26578 0.51324 0.28478 0.51252 0.27565 0.51213 0.26441 0.51133 0.27606 0.51194 0.27953 0.51221 0.29303 0.50756 0.23970 0.51170 0.28776 0.51219 0.23567 0.51222 0.23559 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 Cl N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.065292 -0.101041 0.226147 -0.546080 -0.544346 -0.131764 -0.453078 0.504366 -0.459721 -0.002723 -0.407844 -0.411150 -0.615488 -0.632763 -0.744458 -0.708499 -0.238324 -0.234265 -0.117270 0.225710 0.218679 0.235148 0.213463 0.223310 0.228347 0.221021 0.192791 0.191885 0.184095 0.244267 0.226374 0.212024 0.224189 0.212738 0.218796 0.201978 0.211825 0.223454 0.212614 0.208528 0.194754 0.252736 0.200535 0.252138 0.252192 0.00000 8.25113977e-01 -4.23077979e-01 -4.15754991e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0972 -1.0754 -0.1057 2.3592 -138.8563 -126.1998 -118.1243 -0.0546 2.2120 2.0978 -11.1295 1.5270 9.6025 -0.0546 2.2120 2.0978 136.9070 -12.7116 6.1225 28.1475 -25.3819 -4.3397 9.0141 -3.1227 1.7574 -4.1582 -6690.2345 -1812.7887 -1007.5968 27.1632 101.4508 -18.7207 9.7188 18.1359 23.8753 -1381.0442 -1175.7019 -476.3209 35.3163 13.1911 -12.5429 0 -1177.0747867 6.086E-9 3.321E-5 -8.274505,1.1352952,7.1392098,-0.040567,1.6445581,1.5596902 C01 [X(C17H26Cl1N1)] 0.825114 -0.423078 -0.0415755 @ -0.000028236 0.000012909 0.000003037 0.000083299 -0.000056137 0.000060728 -0.000003802 0.000101332 -0.000058142 0.000098662 -0.000094458 0.000063259 0.000113961 -0.000090093 0.000039851 -0.000092423 -0.000015613 0.000028075 -0.000116977 0.000096536 -0.000020224 -0.000018079 0.000017330 -0.000010015 0.000046981 0.000016392 -0.000048092 -0.000032760 -0.000019521 -0.000039913 -0.000016351 0.000013068 0.000009721 -0.000019447 0.000016413 0.000009443 -0.000062851 0.000025280 -0.000006770 -0.000016198 -0.000020399 -0.000061442 -0.000012624 0.000023975 0.000008320 0.000010955 0.000007170 0.000033606 -0.000006002 -0.000005085 0.000016941 -0.000020680 0.000016509 0.000006449 0.000037828 -0.000028299 -0.000011711 0.000010901 -0.000012829 -0.000035525 0.000021327 -0.000007638 0.000030389 -0.000025066 0.000017658 -0.000029571 -0.000033820 -0.000002670 0.000020843 -0.000005995 -0.000013495 0.000028717 0.000019987 0.000008322 0.000005694 0.000017229 -0.000047806 0.000008583 0.000003761 0.000028959 -0.000002434 0.000012745 -0.000007363 -0.000005667 0.000016107 0.000007808 0.000001095 0.000002259 -0.000004985 -0.000001403 -0.000023555 0.000010004 0.000015861 -0.000003888 -0.000003615 -0.000009464 0.000001182 0.000016246 -0.000002661 0.000004009 0.000007147 0.000006432 0.000019222 0.000000157 -0.000007447 0.000004990 -0.000006359 -0.000000569 -0.000008752 -0.000005883 0.000002312 0.000007674 0.000011577 0.000006053 -0.000005841 0.000002758 -0.000012031 0.000010248 -0.000002663 -0.000008498 -0.000020966 0.000011544 -0.000009769 0.000024369 -0.000009553 -0.000035163 0.000011096 -0.000009315 0.000008203 -0.000002404 0.000002843 -0.000003018 -0.000002077 -0.000008159 0.000005918 253.64159999999987 AuxInfo=1/0/N:15,16,13,14,7,11,12,17,18,4,5,9,10,8,19,6,3,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)/CRV:6.3,7.3,8.3,9.3,14.3,15.3/rA:45ClNCCCCCC3CCC3C3CCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s4s5;s3;s6;s9;s8;s8;s2;s2;s10;s10;s11;s12;s1s17s18;s4;s4;s5;s5;s6;s7;s7;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2106 CBGUSER 000005210 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C17H26ClN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 253.64159999999987 0 1 AuxInfo=1/0/N:15,16,13,14,7,11,12,17,18,4,5,9,10,8,19,6,3,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)/CRV:6.3,7.3,8.3,9.3,14.3,15.3/rA:45ClNCCCCCC3CCC3C3CCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s4s5;s3;s6;s9;s8;s8;s2;s2;s10;s10;s11;s12;s1s17s18;s4;s4;s5;s5;s6;s7;s7;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15932.inp" -scrdir="/scratch/" chk=000005210-Freq.chk nprocshared=8 mem=21GB #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 000005210 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 35 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000172 0.000049 0.069194 0.022117 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.045935e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1631.2510507147 250 572 250 76 76 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 45 45 45 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 0 253.64159999999987 AuxInfo=1/0/N:15,16,13,14,7,11,12,17,18,4,5,9,10,8,19,6,3,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)/CRV:6.3,7.3,8.3,9.3,14.3,15.3/rA:45ClNCCCCCC3CCC3C3CCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s4s5;s3;s6;s9;s8;s8;s2;s2;s10;s10;s11;s12;s1s17s18;s4;s4;s5;s5;s6;s7;s7;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.656327 0.000000 6.199325 2.605271 0.000000 7.051171 3.464775 1.579777 0.000000 6.890121 4.040939 1.592704 2.191506 0.000000 6.858069 1.482794 1.597309 2.721575 2.715984 0.000000 7.294279 4.682480 2.215999 1.563246 1.565331 3.599966 0.000000 4.664652 3.007084 1.536069 2.621459 2.552963 2.557099 3.090006 0.000000 8.401870 2.502372 2.623665 3.147838 3.192244 1.557034 3.916999 3.955594 0.000000 9.342308 3.160454 4.045385 4.703480 4.555546 2.659777 5.437623 5.201938 1.563041 0.000000 4.108947 3.688962 2.548100 3.891956 3.070463 3.183421 4.021874 1.422674 4.611211 5.613293 0.000000 4.113019 3.584352 2.604146 3.047081 3.696882 3.595974 3.717985 1.417186 4.958419 6.233779 2.427429 0.000000 5.799028 1.469540 3.454791 4.560589 4.853688 2.546646 5.647431 3.216820 3.781932 4.171694 3.460267 3.649588 0.000000 7.096756 1.464366 3.167123 3.372063 4.681817 2.533462 4.858978 3.583935 3.167339 3.954912 4.612107 3.676017 2.460506 0.000000 9.071566 3.632072 4.475069 5.521143 4.836378 3.080628 6.047619 5.359703 2.592925 1.547899 5.367658 6.540958 4.171026 4.804148 0.000000 9.755054 3.207746 4.890622 5.409116 5.738506 3.404777 6.443907 5.889814 2.598524 1.547990 6.411708 6.681250 4.115357 3.659980 2.549753 0.000000 2.799703 4.667599 3.863789 5.066972 4.396108 4.458749 5.190064 2.476931 5.947597 6.868758 1.410297 2.822937 4.063413 5.493067 6.513783 7.541244 0.000000 2.798093 4.589783 3.902771 4.444469 4.858902 4.769196 4.954384 2.473151 6.227792 7.395127 2.817519 1.414491 4.233108 4.730805 7.525298 7.780346 2.454806 0.000000 1.827361 5.031362 4.372155 5.267795 5.122482 5.097819 5.560069 2.837292 6.624599 7.649075 2.423935 2.427732 4.396798 5.521876 7.491785 8.142275 1.408640 1.405576 0.000000 8.037918 3.505767 2.230840 1.102948 2.754622 2.794190 2.217554 3.526289 2.672664 4.170434 4.746790 3.998116 4.823532 3.268722 5.234334 4.803142 5.989921 5.411223 6.243925 0.000000 6.780795 3.769205 2.316760 1.102127 3.143214 3.419115 2.288417 2.830679 4.002807 5.510507 4.227450 2.703165 4.739042 3.320525 6.372663 5.993466 5.191491 4.033861 5.091513 1.783440 0.000000 6.424779 4.665723 2.303840 3.122559 1.102517 3.394771 2.283855 2.666386 4.068267 5.288835 2.701911 3.849202 5.205486 5.454135 5.282874 6.521844 3.889701 4.765841 4.764511 3.821837 3.924486 0.000000 7.849381 4.273923 2.264416 2.780531 1.102901 2.814184 2.227887 3.469025 2.774503 3.973172 3.864953 4.681456 5.210512 5.000067 4.257501 5.316116 5.236798 5.872653 6.082810 2.940135 3.854975 1.791981 0.000000 6.652058 2.074899 2.163417 3.581170 2.906731 1.109339 4.143883 2.749255 2.161183 2.808642 2.837435 3.980866 2.563273 3.416388 2.625342 3.720819 4.076294 4.953222 4.969178 3.775963 4.321126 3.269855 2.923927 0.000000 8.366586 5.471773 3.153988 2.285445 2.288416 4.330658 1.102336 4.178078 4.281326 5.738417 5.068138 4.787739 6.561304 5.570905 6.458651 6.794613 6.256212 6.027692 6.650235 2.501640 2.980962 2.995048 2.511419 4.898697 0.000000 6.762544 5.291478 2.787421 2.225969 2.224918 4.339284 1.103629 3.127911 4.897865 6.421694 3.985671 3.483171 6.071145 5.420368 6.935112 7.387232 4.932532 4.528246 5.143834 3.098016 2.522195 2.501351 3.097397 4.802906 1.795090 0.000000 8.705467 3.439245 2.710480 3.138152 2.673613 2.173940 3.460192 4.156302 1.107122 2.169538 4.725419 5.279633 4.638634 4.113525 2.935049 3.493201 6.124680 6.569608 6.904995 2.697193 4.160277 3.542260 1.952011 2.546176 3.644737 4.501701 0.000000 8.829379 2.753922 2.966386 2.943422 3.660352 2.198207 3.950703 4.337455 1.108644 2.176602 5.249443 5.095174 4.195633 2.865486 3.521562 2.703529 6.554918 6.434982 7.043327 2.162611 3.644568 4.671206 3.346824 3.085666 4.197554 4.946813 1.767175 0.000000 10.308407 4.187322 4.715623 5.166060 4.947880 3.534015 5.734874 6.015349 2.143729 1.112350 6.454512 7.075572 5.270723 4.833237 2.153946 2.153545 7.765822 8.299696 8.580739 4.488294 6.039712 5.716991 4.174048 3.708839 5.829095 6.787661 2.312841 2.531007 0.000000 4.959003 3.891242 2.734998 4.216573 2.876958 3.105842 4.160236 2.183952 4.349148 5.194624 1.096404 3.426837 3.749008 5.031082 4.736654 6.171346 2.159316 3.913780 3.411448 4.936949 4.787437 2.371745 3.423626 2.454621 5.094629 4.294602 4.322219 5.164385 5.965521 0.000000 4.955967 3.715938 2.838792 2.714259 3.994660 3.835495 3.633204 2.183113 4.995805 6.343554 3.429319 1.094356 4.056641 3.384077 6.894225 6.669568 3.917025 2.157890 3.409648 3.571381 2.018565 4.377380 4.932215 4.475689 4.597898 3.437279 5.359515 4.890448 7.124396 4.346950 0.000000 6.417138 2.115352 4.466280 5.427801 5.897685 3.427331 6.628422 4.275179 4.417032 4.533479 4.531862 4.530410 1.109722 2.714401 4.568383 4.097185 4.996130 5.001048 5.199452 5.565724 5.519895 6.298800 6.190967 3.494363 7.503471 7.079007 5.386364 4.709938 5.631636 4.818254 4.813450 0.000000 4.774835 2.183251 3.510889 4.559029 4.935133 3.098013 5.595055 2.809069 4.517171 5.141056 3.041184 2.911051 1.114255 2.815859 5.149400 5.161107 3.357453 3.243564 3.432425 5.036257 4.548055 5.167500 5.504891 3.151093 6.599764 5.819712 5.271308 4.865125 6.215444 3.622023 3.421485 1.792713 0.000000 5.848759 2.116401 3.668532 5.015241 4.818369 2.671811 5.873040 3.426759 3.872476 4.064833 3.250484 4.153348 1.104828 3.405458 3.663341 4.238442 3.850263 4.650750 4.497611 5.306394 5.371845 5.008496 5.074533 2.213539 6.776948 6.313868 4.598648 4.539441 5.154486 3.260553 4.753030 1.788843 1.790559 0.000000 7.983083 2.121518 3.268826 3.087432 4.593416 2.692602 4.590908 4.074754 2.792685 3.660748 5.209824 4.264848 3.409318 1.103797 4.804606 3.398843 6.241679 5.473663 6.331904 2.645502 3.132253 5.518307 4.762516 3.727304 5.114237 5.290187 3.679584 2.141381 4.345259 5.527201 3.818278 3.682106 3.850035 4.223994 0.000000 6.431891 2.173491 3.135233 3.141952 4.681699 3.045815 4.630480 3.220522 3.915727 4.922232 4.389454 2.915247 2.840626 1.117288 5.707982 4.761328 5.120671 3.920290 4.904158 3.309722 2.761830 5.383012 5.219665 3.915721 5.424455 4.987512 4.710313 3.596955 5.776558 5.023335 2.444081 3.207711 2.746048 3.844156 1.794335 0.000000 7.547761 2.112498 4.240135 4.465123 5.759977 3.432544 5.964897 4.526155 3.946472 4.395940 5.436006 4.496684 2.677086 1.108331 5.206895 3.710121 6.175799 5.364034 6.124162 4.294835 4.333966 6.503618 6.033302 4.177359 6.657368 6.511080 4.981105 3.619811 5.290253 5.860510 4.201954 2.455210 3.098166 3.679592 1.783085 1.790728 0.000000 8.273198 3.132417 4.346827 5.564797 4.953438 2.891522 6.205306 4.945264 2.952432 2.201992 4.833150 6.056430 3.325201 4.441387 1.105720 2.785983 5.838048 6.900860 6.784707 5.436166 6.303371 5.302702 4.600662 2.268814 6.782667 6.983725 3.498676 3.874044 3.087126 4.282861 6.499324 3.679411 4.312343 2.692634 4.692679 5.300569 4.756480 0.000000 10.013921 4.568075 5.576965 6.575823 5.890973 4.160780 7.094623 6.450994 3.542331 2.194718 6.402013 7.616662 5.010600 5.671273 1.106019 2.819528 7.491299 8.568883 8.492144 6.212371 7.424214 6.314119 5.236342 3.708230 7.438754 8.006236 3.846766 4.352634 2.453543 5.729804 7.962505 5.236209 6.039506 4.464513 5.639696 6.640744 5.932482 1.782261 0.000000 8.950440 4.116692 4.312703 5.422497 4.324932 3.206373 5.661952 5.207245 2.791825 2.211766 5.073401 6.513417 4.647469 5.353940 1.107228 3.524575 6.258978 7.490264 7.359651 5.238800 6.372518 4.632632 3.648396 2.574766 6.029933 6.520891 2.727827 3.839838 2.550939 4.282910 6.950212 5.237070 5.491469 4.032215 5.335624 6.132610 5.920820 1.792965 1.788069 0.000000 10.228852 3.572776 5.115749 5.308068 5.985280 3.812452 6.434639 6.215349 2.844196 2.202183 6.941587 6.869835 4.674367 3.595117 3.516903 1.107094 8.102209 8.046222 8.579094 4.542458 5.801883 6.888026 5.581473 4.381607 6.682409 7.399740 3.708339 2.497939 2.488322 6.805291 6.680633 4.630732 5.630176 5.001295 3.056893 4.663617 3.610513 3.830130 3.806359 4.382865 0.000000 8.964258 2.521304 4.672375 5.321020 5.755457 3.148079 6.479643 5.426256 2.870357 2.189016 5.918806 6.100452 3.205220 3.015531 2.844495 1.102943 6.921652 7.085717 7.432286 4.881638 5.774454 6.473210 5.526697 3.443339 6.990065 7.319678 3.909525 3.020853 3.079208 5.799821 6.131628 3.040527 4.264340 3.431569 3.067704 4.117377 2.902711 2.634577 3.252438 3.842912 1.787880 0.000000 10.582317 4.178215 5.909333 6.488813 6.670753 4.384382 7.459151 6.872957 3.556044 2.199207 7.271327 7.703316 4.882921 4.682851 2.766969 1.107049 8.360683 8.749481 9.024783 5.869611 7.097479 7.397940 6.161742 4.525181 7.771248 8.418822 4.323132 3.734276 2.505207 6.943278 7.737766 4.726907 5.974381 4.870514 4.465731 5.795007 4.593153 3.065831 2.582682 3.806755 1.788229 1.800132 0.000000 2.929711 5.437958 4.732092 6.027327 5.081762 5.185944 6.026324 3.468406 6.624719 7.399371 2.184286 3.916994 4.697369 6.399055 6.829340 8.121716 1.094065 3.444094 2.178284 6.921047 6.233803 4.421698 5.820134 4.608273 7.051668 5.774412 6.751108 7.340925 8.284391 2.494172 5.011036 5.568020 4.082038 4.266694 7.164447 6.115226 7.029021 6.117098 7.729435 6.500718 8.783395 7.509925 8.851871 0.000000 2.927930 5.319023 4.787797 5.083482 5.779129 5.653208 5.663662 3.463221 7.065162 8.248065 3.911515 2.185830 4.955333 5.210504 8.471536 8.511039 3.444405 1.094013 2.175295 6.017829 4.466738 5.741774 6.809435 5.936841 6.689378 5.154354 7.454171 7.149987 9.154286 5.007738 2.488604 5.575709 3.915608 5.499772 5.949557 4.264216 5.729106 7.834335 9.506159 8.497969 8.691267 7.775598 9.493209 4.344918 0.000000 C17H26ClN 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 0 253.64159999999987 AuxInfo=1/0/N:15,16,13,14,7,11,12,17,18,4,5,9,10,8,19,6,3,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)/CRV:6.3,7.3,8.3,9.3,14.3,15.3/rA:45ClNCCCCCC3CCC3C3CCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s4s5;s3;s6;s9;s8;s8;s2;s2;s10;s10;s11;s12;s1s17s18;s4;s4;s5;s5;s6;s7;s7;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5675475 0.1878673 0.1696630 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= 14535 NPrTT= 71352 LenC2= 13231 LenP2D= 42392. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 6.62D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 236 238 238 238 239 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1176.65824174296 -1176.24259806781 0.415643675150 -1176.63965888142 -0.397060813607 -1176.85084140915 -0.211182527730 -1177.04638654740 -0.195545138251 -1177.06836406302 -0.021977515617 -1177.07440985740 -0.006045794384 -1177.07473716207 -0.000327304669 -1177.07474962164 -0.000012459571 -1177.07475300425 -0.000003382605 -1177.07472624723 0.000026757017 -1177.07472639581 -0.000000148580 -1177.07472697559 -0.000000579780 -1177.07472739042 -0.000000414832 -1177.07472743059 -0.000000040165 -1177.07472743156 -0.000000000976 -1177.07472743171 -0.000000000149 -1177.07472743176 -0.000000000047 -1177.07472743 18 1.171860546855e+03 -6.019112070383e+03 2.038925745381e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327560. IVT= 210060 IEndB= 210060 NGot= 2818572288 MDV= 2326151229 LenX= 2326151229 LenY= 2326088288 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= 31375 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 2818571584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500130558. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 3.20D+02 9.84D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 5.27D+01 1.68D+00. 135 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 4.33D-01 1.33D-01. 135 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 4.39D-04 2.71D-03. 63 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 4.76D-08 2.34D-05. 4 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 4.73D-12 2.46D-07. 1 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 1.86D-15 7.08D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 608 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.589 19.505 169.024 -2.595 4.710 172.657 386.114 54.412 269.625 -9.907 21.264 335.440 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3774.100S 2017-04-14T06:22:35.000+02:00 -100.69948 -13.97816 -9.96502 -9.92765 -9.92007 -9.91979 -9.91919 -9.91650 -9.91393 -9.91373 -9.90604 -9.90311 -9.89598 -9.89326 -9.89264 -9.89244 -9.88571 -9.87615 -9.86569 -9.17850 -7.00419 -6.99056 -6.99026 -0.82884 -0.80737 -0.77705 -0.75056 -0.71890 -0.68869 -0.67616 -0.65840 -0.63288 -0.60333 -0.59770 -0.59377 -0.57398 -0.55731 -0.53771 -0.51523 -0.49537 -0.47195 -0.45757 -0.43581 -0.42941 -0.42102 -0.41567 -0.41116 -0.40132 -0.38817 -0.38603 -0.38058 -0.37428 -0.36351 -0.35130 -0.34989 -0.34241 -0.33704 -0.33239 -0.32654 -0.32329 -0.31912 -0.31654 -0.31402 -0.30474 -0.29940 -0.28664 -0.27876 -0.27680 -0.27354 -0.26677 -0.26533 -0.25924 -0.25574 -0.23713 -0.21321 -0.14361 -0.04957 -0.04428 -0.01242 0.05618 0.06950 0.07553 0.08081 0.08399 0.08562 0.09715 0.10077 0.10584 0.10712 0.11822 0.12246 0.12959 0.13110 0.13931 0.14226 0.14513 0.14921 0.15138 0.15651 0.16360 0.16688 0.17003 0.17545 0.18385 0.18430 0.18594 0.18861 0.20363 0.20848 0.20954 0.21178 0.21722 0.22232 0.22489 0.22852 0.23094 0.24314 0.24814 0.25402 0.25868 0.26340 0.27210 0.27360 0.28077 0.28925 0.29745 0.30042 0.30742 0.31442 0.32115 0.32777 0.33439 0.33783 0.34375 0.35075 0.36298 0.36532 0.36682 0.37475 0.38275 0.38489 0.38961 0.39311 0.40303 0.41729 0.42063 0.42705 0.42942 0.43325 0.44118 0.45096 0.45676 0.46072 0.46772 0.47152 0.48450 0.49042 0.49307 0.50110 0.50752 0.51810 0.52534 0.55703 0.57227 0.57575 0.58124 0.59019 0.61398 0.62250 0.62847 0.63993 0.66271 0.68949 0.69905 0.70269 0.71851 0.75554 0.76177 0.78343 0.82270 0.83653 0.86064 0.87891 0.88674 0.90085 0.90506 0.94799 0.95012 0.95872 0.96567 0.98281 0.99569 1.00563 1.01163 1.02636 1.03851 1.04862 1.05377 1.07061 1.08482 1.09541 1.10658 1.11439 1.12322 1.13024 1.14562 1.14889 1.15569 1.19328 1.20171 1.21314 1.21879 1.22748 1.24481 1.25072 1.26813 1.29386 1.30624 1.30732 1.35637 1.37959 1.38476 1.42054 1.45744 1.49055 1.53440 1.60024 5.87902 5.90970 5.91437 8.81063 22.31999 22.50281 22.54528 22.55055 22.56922 22.57604 22.60920 22.61434 22.62044 22.64560 22.66205 22.69473 22.69944 22.70477 22.71429 22.75476 22.78549 31.57141 217.71238 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 Cl N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.065302 -0.101175 0.226124 -0.546204 -0.544367 -0.131435 -0.453017 0.504281 -0.459420 -0.002641 -0.407847 -0.410968 -0.615413 -0.632793 -0.744533 -0.708632 -0.238323 -0.234296 -0.117251 0.225716 0.218679 0.235142 0.213480 0.223196 0.228331 0.221009 0.192723 0.191781 0.184064 0.244275 0.226304 0.212012 0.224163 0.212707 0.218802 0.201955 0.211830 0.223457 0.212622 0.208546 0.194772 0.252753 0.200553 0.252144 0.252193 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 Cl N C C C C C C C C C C C C C C C C C -0.065302 -0.101175 0.226124 -0.101809 -0.095744 0.091761 -0.003677 0.504281 -0.074915 0.181423 -0.163572 -0.184664 0.033468 -0.000206 -0.099907 -0.060554 0.013821 0.017897 -0.117251 0.00000 8.26216013e-01 4.20424436e-01 4.83066165e-02 2.44588936e+02 1.95053063e+01 1.69024326e+02 -2.59453099e+00 4.71032625e+00 1.72656808e+02 -10.0326 -5.1188 0.0010 0.0011 0.0018 7.6226 29.4636 38.1224 39.6800 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.1495 38.0057 39.6624 63.5277 74.0050 95.1733 107.8258 120.7431 145.4324 163.6272 185.6451 198.9913 211.3734 218.8636 233.8114 251.2626 265.2223 276.4333 284.0775 298.9123 326.5437 345.0261 357.3083 385.2201 408.0651 415.0329 425.7029 454.1284 464.7219 521.3711 563.6231 617.9586 626.2288 674.3160 720.2107 729.8741 734.5503 791.0192 797.3457 817.8782 825.4067 827.7496 863.8296 892.4445 912.6644 941.2628 952.1181 954.1314 957.1191 961.8081 964.1800 996.5764 1007.2931 1007.3868 1035.0031 1048.4436 1050.8439 1058.9701 1076.1050 1088.0050 1103.1056 1112.3132 1121.0155 1127.4316 1136.3879 1169.1524 1184.5668 1193.1762 1194.1333 1203.3947 1221.8825 1230.0649 1245.9230 1254.6092 1268.1185 1283.9546 1294.7336 1303.0691 1310.7929 1335.5395 1351.7871 1359.1898 1361.5158 1368.3665 1385.0496 1390.3992 1422.7182 1437.1034 1450.8450 1453.4706 1459.5959 1460.5278 1464.8901 1471.2885 1472.8368 1477.0896 1482.9048 1486.1227 1490.6131 1494.4391 1504.2396 1579.4730 1595.2488 2872.5554 2901.7819 2942.0829 2966.2222 2969.4595 2977.6443 2978.9148 2987.6098 2989.5829 3016.3046 3020.4352 3029.6722 3033.9150 3054.3287 3059.3533 3060.9539 3067.6430 3070.8292 3074.5038 3086.1378 3091.4959 3102.5742 3126.7712 3144.0377 3164.5308 3168.6506 2.8384 4.2747 5.2501 3.5906 2.4853 2.4003 2.6662 3.2494 3.8589 4.5354 1.3160 1.7203 1.5908 1.3098 2.0109 2.4345 2.9707 1.1925 2.3961 4.2633 3.8970 3.8483 1.9868 2.0091 2.9180 3.1973 2.9412 4.1772 3.0599 2.9368 2.4499 2.8829 7.0772 2.1581 3.2153 3.6095 2.7554 1.3374 2.9514 1.9768 1.5209 1.3917 2.1582 1.6440 1.3390 1.7034 2.0596 2.0328 1.6570 1.8872 1.4285 4.3402 2.3948 3.5161 1.2288 2.5051 1.9314 1.7081 2.5826 1.2490 1.8701 1.7432 1.8973 1.7249 1.5699 1.3239 1.3646 1.3633 1.9501 2.0860 1.3680 1.5014 1.3639 1.4370 1.8795 1.8162 1.2769 1.7685 1.4482 1.4662 1.8649 2.5913 1.3762 1.2365 1.2149 3.7188 1.1322 1.1127 1.0728 1.0929 1.0590 1.0815 1.0976 1.0877 1.0820 1.9146 1.1453 1.0641 1.0568 1.0537 1.0627 7.3520 6.2163 1.0549 1.0478 1.0807 1.0356 1.0395 1.0870 1.0659 1.0752 1.0789 1.0568 1.0597 1.0643 1.0949 1.0993 1.0957 1.0987 1.0992 1.0946 1.1065 1.1053 1.0984 1.1063 1.0888 1.0875 1.0951 1.0965 0.0014 0.0036 0.0049 0.0085 0.0080 0.0128 0.0183 0.0279 0.0481 0.0715 0.0267 0.0401 0.0419 0.0370 0.0648 0.0906 0.1231 0.0537 0.1139 0.2244 0.2448 0.2699 0.1495 0.1757 0.2863 0.3245 0.3140 0.5076 0.3894 0.4703 0.4585 0.6486 1.6352 0.5782 0.9826 1.1329 0.8760 0.4931 1.1055 0.7791 0.6105 0.5618 0.9489 0.7714 0.6571 0.8892 1.1000 1.0903 0.8943 1.0286 0.7824 2.5397 1.4316 2.1023 0.7756 1.6224 1.2566 1.1286 1.7620 0.8711 1.3407 1.2707 1.4048 1.2918 1.1944 1.0662 1.1282 1.1435 1.6384 1.7799 1.2033 1.3385 1.2474 1.3327 1.7808 1.7641 1.2612 1.7692 1.4660 1.5408 2.0078 2.8205 1.5031 1.3641 1.3732 4.2358 1.3502 1.3539 1.3305 1.3603 1.3292 1.3592 1.3877 1.3873 1.3829 2.4611 1.4839 1.3847 1.3835 1.3864 1.4168 10.8063 9.3204 5.1284 5.1983 5.5115 5.3685 5.4003 5.6785 5.5729 5.6545 5.6813 5.6650 5.6960 5.7557 5.9376 6.0421 6.0423 6.0649 6.0942 6.0815 6.1623 6.2026 6.1854 6.2744 6.2718 6.3334 6.4616 6.4862 0.0124 0.0712 0.0562 0.2510 0.0701 0.0798 0.2227 0.3286 0.9321 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