Gaussian 09 GINC-KIMIK2131 CBGUSER 000060968 EM64L-G09RevD.01 4-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 212.15929999999992 0 1 AuxInfo=1/0/N:16,17,11,12,10,9,7,14,8,15,5,6,13,4,3,2,1/E:(1,2)(3,4)/CRV:13.3,16.1/rA:43OO1CCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s3;s5s6;s5s7;s3;s4;s4;s1s2;s13;s14;s15;s15;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25844.inp" -scrdir="/scratch/" chk=000060968.chk nprocshared=8 mem=31GB #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 000060968 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 16 16 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 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 14 14 15 15 15 16 16 16 17 17 17 6 13 13 4 6 7 10 5 11 12 8 9 18 8 19 9 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 14 15 35 36 16 17 37 38 39 40 41 42 43 1.4169 1.3722 1.2235 1.5589 1.5587 1.5551 1.5171 1.5521 1.5422 1.5418 1.5478 1.5452 1.0926 1.5401 1.097 1.5381 1.0945 1.0957 1.0953 1.095 1.0951 1.0949 1.0948 1.0947 1.0953 1.0964 1.0917 1.0959 1.0962 1.096 1.0919 1.5139 1.5366 1.0969 1.0969 1.5309 1.5299 1.0966 1.0947 1.0956 1.0949 1.0942 1.095 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 6 4 4 4 6 6 7 3 3 3 5 5 11 4 4 4 8 8 9 1 1 1 3 3 8 3 3 3 9 9 20 5 5 5 6 6 22 5 5 5 7 7 24 3 3 3 26 26 27 4 4 4 29 29 30 4 4 4 32 32 33 1 1 2 13 13 13 15 15 35 14 14 14 16 16 17 15 15 15 38 38 39 15 15 15 41 41 42 1 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 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 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 13 6 7 10 7 10 10 5 11 12 11 12 12 8 9 18 9 18 18 3 8 19 8 19 19 9 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 2 14 14 15 35 36 35 36 36 16 17 37 17 37 37 38 39 40 39 40 40 41 42 43 42 43 43 116.0437 102.341 102.7414 117.1419 107.7954 113.1467 112.5614 91.4044 115.4641 115.6831 114.0766 114.119 106.0333 103.7844 103.5025 115.6652 106.3299 113.2188 113.2656 112.526 111.7879 108.0799 102.7852 110.5585 111.093 102.7804 113.2882 111.9644 111.6675 110.5932 106.6334 102.7247 110.3227 111.416 110.5709 114.2155 107.5708 102.8815 111.4683 112.5699 110.8073 111.8198 107.3443 111.3549 111.3288 110.8833 107.7789 107.6411 107.6794 110.2404 114.8466 110.625 106.4522 107.6187 106.7177 110.3197 110.642 114.5635 107.677 106.6909 106.6275 125.298 109.5369 125.1446 113.1492 109.2084 107.3093 110.859 110.28 105.7085 111.439 110.031 108.1415 109.7491 108.7195 108.6952 112.263 110.2341 110.8024 107.3801 108.325 107.6628 112.2484 111.0583 110.1692 108.4106 107.2269 107.5376 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D130 D131 D132 D133 D134 D135 D136 D137 13 13 13 6 6 6 6 6 7 7 7 10 10 10 4 4 4 7 7 7 10 10 10 4 4 4 6 6 6 10 10 10 4 4 4 6 6 6 7 7 7 3 3 3 11 11 11 12 12 12 3 3 3 5 5 5 12 12 12 3 3 3 5 5 5 11 11 11 4 4 4 9 9 9 18 18 18 4 4 4 8 8 8 18 18 18 1 1 1 3 3 3 19 19 19 3 3 3 20 20 20 21 21 21 1 1 1 2 2 2 13 13 13 35 35 35 36 36 36 14 14 14 17 17 17 37 37 37 14 14 14 16 16 16 37 37 37 1 1 1 1 1 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 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 6 6 6 13 13 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 3 8 19 2 14 5 11 12 5 11 12 5 11 12 1 8 19 1 8 19 1 8 19 9 20 21 9 20 21 9 20 21 26 27 28 26 27 28 26 27 28 8 9 18 8 9 18 8 9 18 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 6 22 23 6 22 23 6 22 23 7 24 25 7 24 25 7 24 25 5 22 23 5 22 23 5 22 23 5 24 25 5 24 25 5 24 25 15 35 36 15 35 36 16 17 37 16 17 37 16 17 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 -176.8728 -61.7987 60.7622 -0.0019 -178.4248 -56.1227 61.5011 -173.856 55.6063 173.23 -62.127 179.5209 -62.8553 61.7876 158.2914 37.883 -80.7528 50.3926 -70.0158 171.3484 -74.7384 164.8532 46.2174 -36.6586 -157.3102 82.0514 70.9621 -49.6895 -170.3278 -163.5585 75.7899 -44.8485 -59.7043 60.6023 -179.5355 -178.4133 -58.1067 61.7555 59.0708 179.3774 -60.7603 55.369 -55.5254 179.9978 -63.4479 -174.3423 61.1809 174.4449 63.5505 -60.9263 -170.9593 -50.735 70.1281 -66.9241 53.3002 174.1633 59.524 179.7483 -59.3886 169.4536 -71.5004 49.0562 65.2654 -175.6886 -55.1321 -61.157 57.889 178.4456 -34.6943 83.1944 -157.3951 74.1137 -167.9975 -48.5871 -160.8872 -42.9984 76.412 35.7627 -83.0208 156.2909 -73.2451 167.9714 47.2831 161.7845 43.001 -77.6873 -122.9927 119.294 -2.1953 -2.0773 -119.7907 118.7201 116.1832 -1.5301 -123.0194 0.6953 119.9396 -120.3466 122.4539 -118.3018 1.412 -118.9708 0.2735 119.9874 -93.7152 30.2741 144.4087 87.8589 -148.1518 -34.0172 -58.2678 63.7078 -177.7064 178.6511 -59.3733 59.2125 61.9278 -176.0965 -57.5107 66.6381 -173.6989 -54.6237 -55.5004 64.1626 -176.7623 -174.267 -54.6041 64.4711 -67.9943 53.55 172.59 54.9791 176.5234 -64.4366 173.7608 -64.695 54.345 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 258 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 43 43 43 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= 11935 NPrTT= 59088 LenC2= 11136 LenP2D= 36373. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.09D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00228 0.00242 0.00317 0.00347 0.00368 0.00426 0.00547 0.00685 0.00766 0.02014 0.02207 0.02529 0.02909 0.03223 0.03328 0.03578 0.03713 0.04060 0.04132 0.04258 0.04416 0.04646 0.04827 0.04980 0.05010 0.05136 0.05161 0.05189 0.05202 0.05374 0.05460 0.05470 0.05508 0.05538 0.05568 0.05578 0.05657 0.05676 0.05696 0.05895 0.06069 0.06136 0.06667 0.06735 0.06908 0.07020 0.07645 0.08058 0.09112 0.09218 0.09336 0.10514 0.11330 0.11864 0.12938 0.13743 0.15560 0.15914 0.15982 0.15997 0.16000 0.16001 0.16001 0.16003 0.16012 0.16015 0.16024 0.16091 0.16181 0.16532 0.16812 0.17246 0.17902 0.18143 0.20279 0.22337 0.23351 0.24292 0.24686 0.25107 0.25779 0.25863 0.26356 0.27938 0.28035 0.28338 0.28565 0.29256 0.29421 0.29959 0.30187 0.30906 0.31186 0.33690 0.34003 0.34038 0.34066 0.34100 0.34114 0.34128 0.34150 0.34178 0.34190 0.34196 0.34207 0.34224 0.34236 0.34245 0.34251 0.34261 0.34271 0.34278 0.34348 0.34372 0.34509 0.34589 0.34699 0.34941 0.36737 0.38565 0.52095 0.88719 RFO step: Lambda=-6.32745099D-08. 1 2 0.00092237 0.00000061 0.00000037 0.00000002 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 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 D130 D131 D132 D133 D134 D135 D136 D137 2.82550 2.64621 2.37223 3.00801 2.94255 2.96121 2.89302 2.97606 2.92999 2.92386 2.94429 2.94348 2.08534 2.95402 2.08618 2.96793 2.08254 2.08781 2.08369 2.08715 2.08743 2.08784 2.08953 2.09137 2.08952 2.09089 2.08345 2.09104 2.09136 2.09078 2.08257 2.86901 2.95934 2.08497 2.09009 2.92167 2.92289 2.09782 2.08641 2.08996 2.08976 2.09097 2.08917 2.08904 2.03032 1.74502 1.77894 2.05787 1.86720 1.98951 1.99519 1.62642 2.00413 1.98389 1.98878 1.99180 1.86658 1.79075 1.79126 2.01080 1.86722 1.98792 1.99339 1.91176 1.97175 1.85400 1.82486 1.95428 1.94928 1.81891 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2.86905 2.95936 2.08497 2.09010 2.92171 2.92287 2.09781 2.08641 2.08995 2.08975 2.09097 2.08918 2.08905 2.03012 1.74491 1.77881 2.05783 1.86744 1.98962 1.99514 1.62644 2.00412 1.98375 1.98884 1.99185 1.86660 1.79090 1.79121 2.01088 1.86708 1.98789 1.99339 1.91178 1.97186 1.85378 1.82492 1.95428 1.94933 1.81896 1.93046 1.92347 1.96471 1.95260 1.87429 1.79349 1.97261 1.94816 1.93956 1.93620 1.87466 1.79379 1.94679 1.94327 1.94969 1.96020 1.87154 1.93918 1.95187 1.92971 1.88552 1.87838 1.87630 1.91763 1.99049 1.92874 1.87241 1.87143 1.87851 1.91894 1.92894 1.98161 1.87273 1.87875 1.87892 2.14347 1.93964 2.20000 1.97800 1.89966 1.87993 1.91241 1.89361 1.89863 1.95868 1.95067 1.83569 1.94512 1.88488 1.88266 1.93869 1.92695 1.94235 1.89267 1.87598 1.88520 1.93816 1.94762 1.92737 1.88195 1.87758 1.88875 2.80458 -1.45197 0.69086 0.01237 3.14137 -0.98247 1.08191 -3.04407 0.93574 3.00012 -1.12586 3.13503 -1.08377 1.07344 2.78666 0.66883 -1.44475 0.93933 -1.17851 2.99110 -1.28417 2.88119 0.76761 -0.57877 -2.69440 1.51890 1.24436 -0.87128 -2.94116 -2.81859 1.34896 -0.72092 -1.05240 1.05604 -3.13693 -3.09033 -0.98189 1.10833 1.03702 -3.13773 -1.04751 0.96289 -0.97267 3.13314 -1.11417 -3.04973 1.05608 3.01772 1.08216 -1.09522 -3.08841 -0.98571 1.13313 -1.24154 0.86115 2.97999 0.97641 3.07910 -1.08525 2.95561 -1.26339 0.84986 1.11895 -3.10005 -0.98681 -1.09723 0.96696 3.08021 -0.58033 1.51153 -2.65619 1.29782 -2.89350 -0.77803 -2.76570 -0.67384 1.44163 0.65017 -1.44109 2.75212 -1.22776 2.96416 0.87419 2.83901 0.74775 -1.34223 -2.13894 2.02963 -0.05474 -0.06129 -2.17590 2.02291 2.05556 -0.05904 -2.14342 -0.03656 2.05269 -2.12681 2.05611 -2.13782 -0.03414 -2.11453 -0.02528 2.07841 -1.87359 0.25898 2.31470 1.25491 -2.89570 -0.83998 -1.17559 1.02432 3.06259 2.98213 -1.10114 0.93713 0.91149 3.11140 -1.13351 1.07809 -3.10478 -1.01146 -1.12484 0.97548 3.06881 3.09347 -1.08940 1.00393 -1.19321 0.90707 3.00863 1.01411 3.11439 -1.06723 3.08032 -1.10258 0.99898 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000010 0.004401 0.000922 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.657329e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 14 14 15 15 15 16 16 16 17 17 17 6 13 13 4 6 7 10 5 11 12 8 9 18 8 19 9 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 14 15 35 36 16 17 37 38 39 40 41 42 43 1.4952 1.4003 1.2553 1.5918 1.5571 1.567 1.5309 1.5749 1.5505 1.5472 1.558 1.5576 1.1035 1.5632 1.104 1.5706 1.102 1.1048 1.1026 1.1045 1.1046 1.1048 1.1057 1.1067 1.1057 1.1065 1.1025 1.1065 1.1067 1.1064 1.1021 1.5182 1.566 1.1033 1.106 1.5461 1.5467 1.1101 1.1041 1.106 1.1059 1.1065 1.1055 1.1055 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 6 4 4 4 6 6 7 3 3 3 5 5 11 4 4 4 8 8 9 1 1 1 3 3 8 3 3 3 9 9 20 5 5 5 6 6 22 5 5 5 7 7 24 3 3 3 26 26 27 4 4 4 29 29 30 4 4 4 32 32 33 1 1 2 13 13 13 15 15 35 14 14 14 16 16 17 15 15 15 38 38 39 15 15 15 41 41 42 1 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 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 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 13 6 7 10 7 10 10 5 11 12 11 12 12 8 9 18 9 18 18 3 8 19 8 19 19 9 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 2 14 14 15 35 36 35 36 36 16 17 37 17 37 37 38 39 40 39 40 40 41 42 43 42 43 43 116.3288 99.9826 101.9259 117.9074 106.9829 113.9907 114.3162 93.1872 114.8281 113.6685 113.949 114.1215 106.9472 102.6027 102.6315 115.2106 106.9838 113.8995 114.2127 109.5357 112.9732 106.2266 104.5568 111.9721 111.6853 104.2157 110.6077 110.2056 112.5687 111.8784 107.3901 102.7612 113.0193 111.6259 111.127 110.9335 107.4114 102.7792 111.5452 111.3394 111.71 112.3073 107.2305 111.1102 111.8311 110.5646 108.0328 107.6219 107.5039 109.8732 114.0469 110.5063 107.2825 107.2254 107.6304 109.9451 110.5204 113.5395 107.2982 107.6451 107.6542 122.8125 111.131 126.0521 113.3334 108.8394 107.7113 109.5726 108.4978 108.7838 112.2272 111.7699 105.1763 111.4451 107.9933 107.8648 111.082 110.4064 111.291 108.4403 107.4847 108.0104 111.0516 111.5907 110.4283 107.8246 107.5765 108.22 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D129 D130 D131 D132 D133 D134 D135 D136 13 13 13 6 6 6 6 6 7 7 7 10 10 10 4 4 4 7 7 7 10 10 10 4 4 4 6 6 6 10 10 10 4 4 4 6 6 6 7 7 7 3 3 3 11 11 11 12 12 12 3 3 3 5 5 5 12 12 12 3 3 3 5 5 5 11 11 11 4 4 4 9 9 9 18 18 18 4 4 4 8 8 8 18 18 18 1 1 1 3 3 3 19 19 19 3 3 3 20 20 20 21 21 21 1 1 1 2 2 2 13 13 13 35 35 35 36 36 36 14 14 14 17 17 17 37 37 37 14 14 14 16 16 16 37 37 1 1 1 1 1 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 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 6 6 6 13 13 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 3 8 19 2 14 5 11 12 5 11 12 5 11 12 1 8 19 1 8 19 1 8 19 9 20 21 9 20 21 9 20 21 26 27 28 26 27 28 26 27 28 8 9 18 8 9 18 8 9 18 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 6 22 23 6 22 23 6 22 23 7 24 25 7 24 25 7 24 25 5 22 23 5 22 23 5 22 23 5 24 25 5 24 25 5 24 25 15 35 36 15 35 36 16 17 37 16 17 37 16 17 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 160.5993 -83.2914 39.4852 0.7071 179.9824 -56.2863 61.9896 -174.4054 53.6084 171.8843 -64.5107 179.6308 -62.0933 61.5118 159.6257 38.2924 -82.8009 53.7742 -67.5591 171.3475 -73.6112 165.0555 43.9622 -33.1585 -154.3728 87.0305 71.3045 -49.9098 -168.5065 -161.5018 77.2839 -41.3128 -60.2924 60.5132 -179.7278 -177.0628 -56.2572 63.5018 59.4384 -179.756 -59.997 55.1859 -55.7204 179.5257 -63.8198 -174.7262 60.5199 172.9264 62.0201 -62.7339 -176.9409 -56.463 64.9353 -71.1262 49.3517 170.75 55.9458 176.4238 -62.1779 169.3531 -72.3804 48.7015 64.1182 -177.6153 -56.5334 -62.8518 55.4147 176.4966 -33.2839 86.5682 -152.2218 74.3288 -165.8191 -44.609 -158.4865 -38.6344 82.5757 37.2479 -82.5768 157.6772 -70.3445 169.8308 50.0848 162.6557 42.831 -76.915 -122.5073 116.338 -3.0865 -3.4732 -124.6279 115.9476 117.8099 -3.3449 -122.7693 -2.0945 117.616 -121.8549 117.8055 -122.4841 -1.955 -121.1517 -1.4412 119.0879 -107.2867 14.8992 132.6817 71.96 -165.8541 -48.0716 -67.374 58.6757 175.4576 170.8491 -63.1011 53.6807 52.2087 178.2585 -64.9597 61.7485 -177.9119 -57.9756 -64.4774 55.8622 175.7985 177.2206 -62.4397 57.4966 -68.4112 51.9245 172.3371 58.0658 178.4014 -61.186 176.4448 -63.2196 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.15929999999992 AuxInfo=1/0/N:16,17,11,12,10,9,7,14,8,15,5,6,13,4,3,2,1/E:(1,2)(3,4)/CRV:13.3,16.1/rA:43OO1CCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s3;s5s6;s5s7;s3;s4;s4;s1s2;s13;s14;s15;s15;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.306532 0.000000 2.475805 4.259697 0.000000 3.696500 4.950131 1.558946 0.000000 3.459372 4.402698 2.226654 1.552117 0.000000 1.416924 2.715206 1.558744 2.428727 2.411987 0.000000 2.841580 4.844496 1.555105 2.432702 2.410989 2.515885 0.000000 2.449373 2.874841 2.421570 2.439185 1.547813 1.540077 2.927097 0.000000 3.470846 4.919965 2.417071 2.432401 1.545175 2.936902 1.538068 2.475519 0.000000 3.158591 5.050991 1.517129 2.624864 3.695910 2.567201 2.555471 3.804741 3.792296 0.000000 4.368428 5.090370 2.622245 1.542227 2.596266 2.960245 3.874703 2.975382 3.861681 3.246274 0.000000 5.012265 6.463829 2.625041 1.541798 2.596530 3.874499 2.977632 3.867564 2.969958 3.240643 2.463551 0.000000 1.372231 1.223464 3.739593 4.753431 4.288463 2.366019 4.112914 2.934657 4.456652 4.425145 5.190501 6.176366 0.000000 2.358860 2.433315 4.820394 6.024517 5.543117 3.679716 4.892159 4.313227 5.384822 5.304377 6.601662 7.343894 1.513867 0.000000 3.247384 3.294899 5.532938 6.632278 5.849305 4.511095 5.208606 4.756948 5.432466 6.246765 7.410863 7.858788 2.545952 1.536589 0.000000 4.002654 3.217852 6.202821 7.032776 6.020951 4.996188 5.962023 4.820924 5.820834 7.134386 7.675688 8.335323 3.020690 2.534600 1.530855 0.000000 3.129896 3.955503 4.928589 5.998246 5.150317 4.265175 4.219775 4.412811 4.391815 5.753438 7.040255 7.026447 3.046980 2.512373 1.529867 2.503348 0.000000 4.442802 5.041975 3.275105 2.252048 1.092571 3.389322 3.390467 2.218748 2.216968 4.692438 2.943105 2.941785 5.110439 6.392786 6.583218 6.547736 5.888763 0.000000 2.043527 2.683575 2.198679 2.838519 3.141691 1.097049 3.479606 2.188932 3.940100 2.733418 2.790827 4.301581 2.630703 3.998733 5.076546 5.497523 5.096328 3.991553 0.000000 2.450730 4.585642 2.227556 3.402919 3.190062 2.712033 1.094465 3.286094 2.192389 2.980997 4.740838 4.066287 3.653934 4.136242 4.353979 5.280340 3.306259 4.177752 3.709640 0.000000 3.821031 5.910249 2.212107 2.871862 3.156093 3.488343 1.095660 3.941810 2.179816 2.732025 4.336178 2.846347 5.135009 5.809422 6.101697 6.946300 5.008492 4.009685 4.346937 1.756370 0.000000 3.179583 2.895732 3.172324 2.870784 2.184739 2.181055 3.941051 1.095326 3.437395 4.407746 2.835341 4.313828 3.363507 4.838601 5.382443 5.231200 5.266148 2.473732 2.319908 4.353411 4.906274 0.000000 2.535427 2.666212 3.196145 3.394028 2.198303 2.225837 3.268834 1.095023 2.629181 4.586524 4.058720 4.706640 2.700183 3.894763 4.027824 3.917840 3.671117 2.687591 2.973653 3.352374 4.327412 1.767195 0.000000 4.534826 6.002264 3.170998 2.875934 2.196650 3.952997 2.182066 3.446115 1.095062 4.391696 4.322869 2.840360 5.548095 6.428970 6.385197 6.760655 5.222540 2.490465 4.903545 2.916160 2.312445 4.300657 3.612424 0.000000 3.458313 4.684379 3.182892 3.393098 2.210247 3.277371 2.194648 2.637040 1.094946 4.562345 4.710821 4.056874 4.205751 4.969253 4.742103 5.019655 3.627098 2.709700 4.337303 2.349279 2.925454 3.620928 2.316602 1.764358 0.000000 4.132531 6.100157 2.170261 2.904849 4.122291 3.522672 2.812341 4.573777 4.053428 1.094834 3.626781 2.958211 5.447812 6.265767 7.107603 8.036107 6.452810 5.032455 3.760280 3.376766 2.549059 5.204922 5.359699 4.397020 4.939244 0.000000 3.570301 5.084188 2.169837 2.911005 4.129759 2.817905 3.512939 4.073226 4.567214 1.094702 2.971639 3.625381 4.652610 5.641494 6.754828 7.553036 6.465741 5.041662 2.540664 3.959412 3.766865 4.423431 4.971434 5.198371 5.345897 1.768886 0.000000 2.911933 4.960248 2.164727 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13229 0.85931 0.94358 0.89745 1.00003 1.23025 1.23370 0.12993 0.40468 0.41069 1.13247 0.85919 0.97260 0.84874 1.31470 1.03690 1.05163 0.42489 0.29612 0.27069 1.17435 0.81384 0.71866 0.54882 0.84572 0.86132 0.87561 -0.05192 -0.07790 -0.02539 1.17437 0.81397 0.72072 0.48863 0.86116 0.85867 0.85510 -0.09717 -0.05856 0.01859 1.17434 0.81399 0.72187 0.59832 0.85657 0.85640 0.90443 0.07030 0.00357 0.22866 1.17435 0.81396 0.73945 0.57693 0.75290 0.94640 0.87940 -0.02845 0.18298 0.08903 1.17425 0.81412 0.71853 0.65192 0.93758 0.86234 0.87733 0.28064 0.12132 0.14457 1.17425 0.81411 0.72289 0.62615 0.89830 0.91446 0.86773 0.15954 0.22474 0.13018 1.17426 0.81415 0.72242 0.62204 0.92104 0.88891 0.86255 0.24425 0.14637 0.10630 1.17417 0.81422 0.72354 0.71942 0.92586 0.92169 0.89394 0.24109 0.23669 0.18360 1.17420 0.81422 0.72296 0.71855 0.92283 0.88334 0.92208 0.24090 0.16446 0.23698 1.17421 0.81421 0.72342 0.71899 0.88620 0.91795 0.92300 0.18116 0.22680 0.23629 1.17457 0.81389 0.80628 0.24429 0.86639 0.78485 0.81525 0.04716 0.12223 0.09462 1.17422 0.81411 0.72532 0.66377 0.88109 0.91176 0.90923 0.13502 0.14937 0.18391 1.17432 0.81419 0.72892 0.53252 0.89244 0.84996 0.87833 0.11393 0.03167 0.04061 1.17422 0.81430 0.72606 0.68519 0.92534 0.92487 0.87394 0.23121 0.20854 0.13826 1.17422 0.81428 0.72635 0.68451 0.90648 0.89035 0.92586 0.16976 0.16639 0.23776 0.52486 0.21959 0.52238 0.20768 0.51812 0.23601 0.52066 0.24010 0.51928 0.21739 0.51750 0.26223 0.52195 0.23830 0.52075 0.27076 0.51574 0.26272 0.51641 0.26971 0.51357 0.25484 0.51409 0.26688 0.52004 0.23899 0.51479 0.26789 0.51408 0.26769 0.51495 0.26940 0.51899 0.23964 0.51392 0.25129 0.51343 0.25764 0.52167 0.26083 0.51451 0.25935 0.51540 0.27471 0.51503 0.26271 0.51650 0.26419 0.51560 0.26699 0.51546 0.27266 0.7284 1.4429 -0.9787 1.8895 -98.8458 -109.4968 -106.7551 -4.3816 4.1873 3.1120 6.1868 -4.4642 -1.7225 -4.3816 4.1873 3.1120 -27.4471 -5.8244 0.6454 6.6895 4.1285 -10.5982 0.0798 -2.1439 -7.5801 -8.5923 -4323.4416 -987.1525 -800.1509 25.7811 62.1186 21.2331 13.7636 42.0172 -6.0283 -902.5082 -862.3221 -298.4335 18.8615 15.0326 7.1378 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:16,17,11,12,10,9,7,14,8,15,5,6,13,4,3,2,1/E:(1,2)(3,4)/CRV:13.3,16.1/rA:43OO1CCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s3;s5s6;s5s7;s3;s4;s4;s1s2;s13;s14;s15;s15;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332781 0.000000 2.493456 4.247078 0.000000 3.745393 5.058986 1.591773 0.000000 3.557688 4.803751 2.300585 1.574865 0.000000 1.495188 2.758519 1.557131 2.411995 2.438662 0.000000 2.838993 4.996265 1.567002 2.453593 2.444401 2.511085 0.000000 2.550227 3.320866 2.468162 2.445091 1.558050 1.563198 2.932783 0.000000 3.564468 5.363281 2.476069 2.445253 1.557625 2.979645 1.570563 2.504294 0.000000 3.163824 4.791596 1.530921 2.675554 3.781211 2.589762 2.602856 3.866834 3.868474 0.000000 4.416644 5.073342 2.647710 1.550483 2.620413 2.935796 3.897444 2.981875 3.883762 3.284232 0.000000 5.039008 6.564775 2.627752 1.547238 2.620261 3.853577 2.987265 3.880154 2.963381 3.254408 2.489277 0.000000 1.400313 1.255331 3.762525 4.869238 4.594237 2.460425 4.228822 3.264596 4.792939 4.281136 5.238804 6.273838 0.000000 2.408047 2.474694 4.869291 6.143265 5.803932 3.796428 5.007506 4.572388 5.683751 5.227213 6.670558 7.442117 1.518215 0.000000 3.446293 3.236127 5.898723 7.007911 6.338305 4.738454 5.796695 5.069292 6.146130 6.518940 7.597776 8.323834 2.576971 1.566013 0.000000 4.344195 3.230148 6.761466 7.689292 6.973587 5.388368 6.884474 5.537726 7.068149 7.426311 8.027105 9.120908 3.167204 2.583514 1.546083 0.000000 3.433484 3.800422 5.586256 6.529043 5.592326 4.554920 5.173525 4.510114 5.221412 6.491201 7.318328 7.750609 3.072083 2.577102 1.546728 2.555652 0.000000 4.562877 5.544255 3.353740 2.275619 1.103515 3.424713 3.443843 2.244635 2.248075 4.778932 2.960410 2.977689 5.479041 6.710579 7.100210 7.606945 6.251074 0.000000 2.092081 2.436716 2.220301 2.854557 3.190047 1.103960 3.496057 2.222081 3.997762 2.768532 2.790630 4.313193 2.554334 4.005280 5.072823 5.496415 5.165941 4.041398 0.000000 2.367947 4.669592 2.210337 3.406217 3.201833 2.666442 1.102033 3.248058 2.238233 3.010057 4.733512 4.080301 3.697572 4.197017 4.946487 6.168265 4.357690 4.215604 3.673708 0.000000 3.788099 5.995712 2.207273 2.918975 3.222410 3.477852 1.104824 3.967536 2.231705 2.738531 4.382599 2.887703 5.187024 5.858890 6.707013 7.876417 6.096835 4.103537 4.356780 1.778457 0.000000 3.268365 3.287145 3.259291 2.940659 2.233145 2.214032 3.976712 1.102642 3.486364 4.510461 2.912953 4.397437 3.632870 5.044223 5.484585 5.658437 5.057016 2.526609 2.369313 4.325057 4.971405 0.000000 2.565498 3.310996 3.196060 3.396875 2.217155 2.212951 3.215268 1.104472 2.636737 4.597558 4.080157 4.716009 3.108545 4.185552 4.374585 4.870230 3.596807 2.760960 2.976355 3.236536 4.297059 1.778905 0.000000 4.628806 6.457829 3.224022 2.886968 2.215873 3.993916 2.229427 3.484033 1.104619 4.457619 4.341879 2.825113 5.887630 6.738832 7.174314 8.127187 6.170915 2.527499 4.960084 2.996797 2.391011 4.364622 3.647783 0.000000 3.590722 5.286800 3.260452 3.413971 2.213443 3.352041 2.237104 2.672579 1.104840 4.663434 4.738915 4.058868 4.659711 5.376838 5.573044 6.500857 4.457117 2.724321 4.417699 2.413139 2.980388 3.650524 2.328678 1.778728 0.000000 4.144492 5.886466 2.187627 2.959024 4.205870 3.547419 2.869292 4.636208 4.122422 1.105730 3.672528 2.971156 5.335853 6.205156 7.469355 8.452776 7.344691 5.117269 3.802541 3.435035 2.569106 5.316060 5.375384 4.453121 5.031086 0.000000 3.586696 4.701911 2.197412 2.972218 4.223114 2.844161 3.567196 4.143382 4.651200 1.106704 3.019223 3.656068 4.450168 5.523314 6.882811 7.608874 7.017525 5.132452 2.577664 3.985119 3.791323 4.538757 4.999246 5.271734 5.453669 1.790269 0.000000 2.898037 4.630396 2.180727 3.614093 4.466339 2.880330 2.865215 4.317857 4.320056 1.105725 4.279668 4.246805 3.925188 4.600468 5.975010 6.989702 6.092805 5.533133 3.090823 2.862060 3.006692 5.032446 4.853315 4.989620 4.933745 1.784806 1.784246 0.000000 5.378513 5.931316 3.592487 2.189656 2.961269 3.885260 4.635346 3.568098 4.313910 4.302623 1.106453 2.683570 6.175120 7.626056 8.444381 8.801304 8.055152 2.887443 3.789835 5.550446 5.056603 3.338228 4.613116 4.578898 5.158473 4.542724 4.061787 5.331951 0.000000 4.060067 4.245001 2.934692 2.238898 2.856867 2.618022 4.262725 2.628758 4.234368 3.623485 1.102513 3.490688 4.622221 6.117357 6.998501 7.257756 6.836152 3.214016 2.194008 4.912443 4.947359 2.252335 3.704044 4.891010 4.902500 4.270838 3.230162 4.455354 1.778928 0.000000 4.834484 5.503995 2.947266 2.197826 3.568361 3.455072 4.329830 3.889470 4.632838 3.033244 1.106533 2.746036 5.647841 7.033054 8.124699 8.591304 7.992467 4.000868 3.125694 5.148493 4.636186 3.866659 4.984287 5.040270 5.559212 3.288002 2.508168 4.064317 1.781510 1.782960 0.000000 5.862993 7.205246 3.572346 2.187910 2.905041 4.586836 3.877921 4.289824 3.454626 4.306675 2.742747 1.106700 7.031912 8.264565 9.043548 9.745502 8.380790 2.837125 4.997797 4.973664 3.832855 4.633949 5.114876 3.130110 4.474391 4.047279 4.590432 5.321751 2.467931 3.753601 3.132723 0.000000 5.472303 6.947882 2.985042 2.195041 3.572872 4.306780 3.597578 4.634724 3.926295 3.072210 2.688236 1.106395 6.678185 7.839204 8.873512 9.677448 8.451336 3.992908 4.572580 4.629283 3.331288 5.083757 5.545804 3.832253 5.028611 2.556088 3.298039 4.111535 2.955031 3.742777 2.476617 1.782432 0.000000 5.145439 6.954776 2.846023 2.229453 2.899514 4.198949 2.617493 4.237616 2.634179 3.478986 3.487440 1.102051 6.479512 7.486370 8.308113 9.250742 7.625353 3.319536 4.858918 3.687936 2.217482 4.951783 4.882025 2.226014 3.702147 3.045582 4.149531 4.299778 3.734680 4.404068 3.757348 1.782890 1.782746 0.000000 2.412766 3.317373 4.654241 6.071588 5.817131 3.901729 4.570931 4.811918 5.439144 4.888849 6.793725 7.216187 2.145718 1.103318 2.197121 3.524145 2.844171 6.797721 4.283800 3.635759 5.283754 5.475590 4.453139 6.422520 5.166225 5.755795 5.354374 4.124597 7.782657 6.405246 7.095087 8.114721 7.579768 7.123483 0.000000 3.201448 2.727128 5.559026 6.854234 6.669093 4.478799 5.881804 5.387658 6.657450 5.689566 7.214207 8.170152 2.133064 1.106029 2.185121 2.750922 3.518280 7.583190 4.447241 5.110280 6.685163 5.733274 5.113152 7.717844 6.426211 6.689688 5.826447 4.993611 8.203437 6.593198 7.461787 9.016872 8.460656 8.285403 1.796240 0.000000 4.256794 4.221785 6.681695 7.893930 7.264144 5.650243 6.458311 6.075933 6.913830 7.177479 8.558072 9.139320 3.480038 2.143590 1.110117 2.164049 2.162918 8.059569 6.006290 5.505271 7.272756 6.556351 5.370821 7.896011 6.309910 8.076370 7.593920 6.506679 9.437476 8.004731 9.032592 9.909655 9.658022 9.039416 2.421857 2.483949 0.000000 4.062101 2.578697 6.321248 7.078695 6.347158 4.846573 6.600461 4.846106 6.657502 7.080248 7.276434 8.562941 2.871446 2.859777 2.199410 1.104083 2.854737 6.902632 4.862856 6.035528 7.649378 4.801487 4.251270 7.728362 6.156409 8.132217 7.174106 6.794076 7.988012 6.439477 7.886839 9.111002 9.134260 8.796828 3.890254 3.107193 3.094404 0.000000 5.236993 4.230054 7.608373 8.463969 7.596634 6.252880 7.594038 6.207716 7.627539 8.374885 8.853275 9.873194 4.167754 3.542634 2.192243 1.105960 2.776360 8.139663 6.441367 6.859894 8.588620 6.314931 5.413407 8.642517 6.936129 9.375857 8.610812 7.955993 9.562867 8.090891 9.490852 10.443369 10.503315 9.956280 4.362097 3.768402 2.520001 1.792940 0.000000 4.854711 3.499672 7.294674 8.297691 7.741011 5.923737 7.553361 6.270873 7.889744 7.772475 8.524841 9.745742 3.548164 2.833846 2.203387 1.105852 3.522615 8.423772 5.870064 6.825234 8.510952 6.336260 5.729019 8.969268 7.408632 8.822940 7.853096 7.260526 9.349538 7.712363 8.982594 10.417321 10.207361 9.922246 3.796383 2.546302 2.500776 1.782015 1.789512 0.000000 3.095678 3.333659 5.055837 5.794838 4.749491 3.920077 4.763147 3.603405 4.587617 6.130296 6.505449 7.075081 2.823971 2.907208 2.201416 2.804018 1.106496 5.320239 4.534409 4.138956 5.777537 4.065945 2.632033 5.566656 3.840617 7.003386 6.597911 5.912736 7.166031 5.988976 7.264776 7.614318 7.830055 7.043955 3.323926 3.879785 3.095280 2.656533 3.098439 3.840762 0.000000 3.286149 4.299078 5.223850 6.268225 5.394915 4.468939 4.565967 4.551053 4.741928 6.079554 7.247427 7.342071 3.325549 2.784014 2.207495 3.525532 1.105540 6.131539 5.233219 3.644975 5.376433 5.299273 3.693517 5.618235 3.980595 6.825829 6.749615 5.625121 8.012727 6.919524 7.876295 8.033905 8.031321 7.079834 2.607287 3.810121 2.541099 3.856088 3.808453 4.382326 1.787583 0.000000 4.526430 4.721486 6.604774 7.458118 6.393149 5.581907 6.093572 5.360483 5.980287 7.565871 8.257863 8.648716 4.119256 3.534353 2.192726 2.818907 1.105475 6.938529 6.196975 5.288277 6.991858 5.842629 4.357329 6.855544 5.095489 8.394103 8.107397 7.177918 8.928467 7.762981 8.987981 9.215560 9.407319 8.484409 3.809870 4.354287 2.484068 3.242548 2.585681 3.813136 1.784704 1.791241 0.000000 0.9746507 0.2528707 0.2442335 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= 217 217 217 218 218 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 11935 NPrTT= 59088 LenC2= 10998 LenP2D= 35645. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.22D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 218 218 218 218 219 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -736.156127110521 -736.334003384216 -0.177876273695 -736.518612985201 -0.184609600985 -735.246534124921 1.272078860280 -736.496343298953 -1.249809174032 -736.649697149877 -0.153353850924 -736.650168779591 -0.000471629714 -736.650572635173 -0.000403855583 -736.650601191834 -0.000028556661 -736.650355963390 0.000245228444 -736.650356131125 -0.000000167734 -736.650356405849 -0.000000274724 -736.650356726942 -0.000000321093 -736.650356776623 -0.000000049682 -736.650356777879 -0.000000001256 -736.650356777976 -0.000000000098 -736.650356777986 -0.000000000010 -736.650356778 17 7.338057731221e+02 -4.477738282877e+03 1.625781279367e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312082149. IVT= 169596 IEndB= 169596 NGot= 4160749568 MDV= 3854212092 LenX= 3854212092 LenY= 3854162367 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.86578916e-01 5.67678774e-01 -3.85046992e-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 8 8 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 -0.010495428 0.013646679 -0.022659043 0.005813588 -0.029201224 0.032434142 -0.004463418 0.000877637 -0.026678756 0.001595190 -0.001558132 0.007540583 -0.004417589 0.006274409 0.014036824 0.029956481 -0.001583970 0.015839447 -0.002931567 0.000072905 -0.001971071 0.015323954 -0.003802566 0.014350993 0.004355645 0.006377634 0.007004872 0.000353809 -0.002509372 -0.002061661 -0.001803816 -0.000194184 -0.000605774 -0.003289785 0.000925373 -0.002679022 -0.024555342 0.018001277 -0.034636150 -0.003094614 -0.009388887 -0.007476599 0.008503320 0.002077161 0.007246684 -0.007669048 0.000321279 0.000915012 -0.004089221 0.008985449 -0.002911925 0.003452658 -0.000006446 0.007018710 0.000786315 -0.006001876 -0.001174896 -0.004738440 -0.003217468 -0.003893610 0.004662867 -0.000395765 -0.005487126 -0.003165310 -0.003782553 0.003825376 -0.004387472 0.001310555 -0.000432749 0.003656214 0.005055168 0.003200047 -0.004626245 0.001277119 0.005027504 0.005283069 0.003814609 -0.002663743 0.001905157 -0.007968750 -0.001222854 -0.004896531 0.000677362 -0.004403083 0.004501117 0.000866904 0.004495888 -0.006779637 -0.003451377 0.001182809 0.004323956 -0.001830692 -0.005155536 0.003283366 -0.001627699 0.005512846 0.004040158 -0.003677006 -0.004380056 -0.003454201 0.006797895 -0.001496311 0.002918283 0.004938560 -0.003560673 -0.004795633 -0.004481969 0.003608720 -0.005564203 0.000129617 -0.004950844 0.005247205 -0.002358316 0.002478891 -0.003692309 0.005356872 0.002846315 -0.002927722 -0.006200211 0.002166522 0.005299553 -0.002380412 0.002799166 0.003810279 0.001746568 -0.005680684 -0.003234652 0.006087842 0.002650815 0.034636150 0.008536152 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -736.666307823466 -736.666360124496 -0.000052301029 -736.666317553865 0.000042570631 -736.666316431092 0.000001122772 -736.666318151597 -0.000001720505 -736.666318199665 -0.000000048068 -736.666318290361 -0.000000090696 -736.666318293728 -0.000000003367 -736.666318293808 -0.000000000080 -736.666318293821 -0.000000000014 -736.666318294 10 7.327814096272e+02 -4.407170549915e+03 1.591240155145e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312082149. IVT= 169596 IEndB= 169596 NGot= 4160749568 MDV= 3854212092 LenX= 3854212092 LenY= 3854162367 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= 24753 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 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 -18.795633 -18.751020 -10.019030 -9.947013 -9.911466 -9.909112 -9.907615 -9.905632 -9.896158 -9.889544 -9.885531 -9.882117 -9.881501 -9.880114 -9.879503 -9.879025 -9.874307 -0.996335 -0.919642 -0.796809 -0.734683 -0.688369 -0.680634 -0.673281 -0.645697 -0.610371 -0.606339 -0.600473 -0.566844 -0.554055 -0.519584 -0.496940 -0.465483 -0.458260 -0.437874 -0.425543 -0.418964 -0.413362 -0.400578 -0.391233 -0.384619 -0.379503 -0.367884 -0.364812 -0.360082 -0.348466 -0.341941 -0.340846 -0.333243 -0.330616 -0.327535 -0.320293 -0.316786 -0.304226 -0.301993 -0.289489 -0.287819 -0.287266 -0.283504 -0.278252 -0.273229 -0.271841 -0.249618 -0.247718 -0.239528 -0.215649 -0.040921 0.055519 0.066523 0.079427 0.085726 0.091863 0.101638 0.107133 0.114695 0.119572 0.122781 0.124057 0.130338 0.132431 0.133451 0.138008 0.140239 0.144611 0.150513 0.155376 0.157468 0.158919 0.160891 0.168121 0.171847 0.177976 0.182846 0.189687 0.192806 0.193660 0.199673 0.203986 0.207186 0.210181 0.215178 0.222809 0.226114 0.234031 0.235062 0.241781 0.253197 0.260124 0.265429 0.273026 0.280149 0.286742 0.293982 0.303836 0.307703 0.310101 0.319395 0.321298 0.330511 0.339992 0.343442 0.348101 0.353516 0.362413 0.371435 0.375762 0.376535 0.401804 0.404811 0.412681 0.414948 0.420017 0.432888 0.442040 0.446939 0.467587 0.472029 0.474461 0.479633 0.486097 0.494757 0.499345 0.511887 0.518815 0.528215 0.539317 0.555160 0.560515 0.599535 0.617559 0.638865 0.650161 0.664234 0.674042 0.713155 0.725267 0.760392 0.772734 0.825714 0.831051 0.866524 0.883889 0.885023 0.915480 0.927184 0.931187 0.953837 0.962438 0.973127 0.984890 1.005891 1.023254 1.038729 1.050380 1.055136 1.066647 1.075611 1.085562 1.094432 1.108906 1.128464 1.136136 1.142318 1.149271 1.153927 1.172653 1.176400 1.194518 1.196235 1.222304 1.234149 1.250750 1.255056 1.275392 1.291151 1.300584 1.310101 1.323925 1.343753 1.392256 1.443894 1.482188 1.514429 1.715670 1.833921 22.405460 22.455465 22.541385 22.589203 22.621267 22.636798 22.639747 22.644053 22.652070 22.662349 22.666809 22.690719 22.693743 22.704078 22.724471 41.552468 41.564760 29.115137 29.116851 15.957010 15.958636 15.960624 15.959890 15.958184 15.955781 15.958219 15.956390 15.957844 15.957185 15.957013 15.956063 15.955997 15.955926 15.957014 2.477778 2.799379 1.307425 1.376619 1.440091 1.382805 1.394804 1.470814 1.349480 1.400886 1.477795 1.375380 1.511216 1.442818 1.448122 1.254555 1.372335 1.309589 1.132855 1.059667 1.439784 1.413120 1.037730 1.123949 1.249820 1.265579 1.466322 1.051668 1.123389 1.119936 1.056737 1.076431 1.119422 1.155415 1.165417 1.193609 1.721607 1.328440 1.225389 1.264834 1.330020 1.363147 1.534149 1.497030 1.353134 1.423589 1.588465 1.940111 2.384286 2.265464 1.879328 1.105114 1.039821 1.152952 1.193376 1.152758 1.344435 1.220814 1.091308 1.289357 1.202036 1.236029 1.165258 1.215865 1.068541 1.203787 1.200868 1.084133 1.150806 1.080726 1.149742 1.041736 1.252509 1.210687 1.096568 1.215495 1.167178 1.287595 1.300021 1.181883 1.437629 1.407916 1.348469 1.261237 1.434023 1.195061 1.317618 1.415560 1.238030 1.493816 1.648095 1.624536 1.503526 1.417186 1.337530 1.642684 1.660854 1.705691 1.393234 1.493890 1.671186 1.448443 1.725653 1.757047 1.513060 1.663299 2.201330 1.815103 1.895132 1.773071 1.933561 2.578506 2.283521 2.078298 2.070633 2.378161 2.358496 2.287007 2.200537 2.435300 2.081330 2.264044 1.970509 1.984124 2.124868 2.615723 2.044419 2.023218 1.746576 1.806605 1.970913 2.075144 1.930119 2.011072 1.924572 2.035512 1.831085 1.982030 2.205892 2.555701 2.488037 2.519743 2.626612 2.801976 2.821157 2.814750 2.940558 2.970911 2.976250 3.018382 3.128485 3.105831 2.962718 2.908047 2.957097 2.918177 2.728824 2.745060 2.940599 2.841487 2.781057 2.836255 2.704479 2.681930 2.712404 2.692600 2.795427 2.690389 2.710636 2.727242 2.774382 2.673980 2.776176 2.931509 2.977175 2.873099 2.757585 2.720888 2.725345 2.750951 2.778437 2.766730 3.143607 3.109919 3.086905 3.121384 5.206563 5.207875 57.408801 57.416778 57.408367 57.405616 57.399426 57.406347 57.403818 57.396775 57.402999 57.372142 57.400022 57.389618 57.393294 57.376902 57.387450 105.846756 105.840749 7.327814096272D+02 PT4389.900S Sun Jun 4 09:28:11 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O 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 -0.241916 -0.207927 0.316883 0.364546 -0.228455 -0.126941 -0.582592 -0.532353 -0.502290 -0.834206 -0.800528 -0.802222 0.230466 -0.547794 -0.056892 -0.701926 -0.695974 0.255554 0.269933 0.245866 0.239237 0.263327 0.220273 0.239747 0.208494 0.221545 0.213875 0.231594 0.219029 0.240973 0.217319 0.218231 0.215650 0.241373 0.234786 0.228928 0.217502 0.226140 0.209894 0.222258 0.219316 0.217406 0.211873 0.00000 -9.90911 -9.90762 -9.90563 -9.89616 -9.88954 -9.88553 -9.88212 -9.88150 -9.88011 -9.87950 -9.87902 -9.87431 -0.99634 -0.91964 -0.79681 -0.73468 -0.68837 -0.68063 -0.67328 -0.64570 -0.61037 -0.60634 -0.60047 -0.56684 -0.55406 -0.51958 -0.49694 -0.46548 -0.45826 -0.43787 -0.42554 -0.41896 -0.41336 -0.40058 -0.39123 -0.38462 -0.37950 -0.36788 -0.36481 -0.36008 -0.34847 -0.34194 -0.34085 -0.33324 -0.33062 -0.32753 -0.32029 -0.31679 -0.30423 -0.30199 -0.28949 -0.28782 -0.28727 -0.28350 -0.27825 -0.27323 -0.27184 -0.24962 -0.24772 -0.23953 -0.21565 -0.04092 0.05552 0.06652 0.07943 0.08573 0.09186 0.10164 0.10713 0.11469 0.11957 0.12278 0.12406 0.13034 0.13243 0.13345 0.13801 0.14024 0.14461 0.15051 0.15538 0.15747 0.15892 0.16089 0.16812 0.17185 0.17798 0.18285 0.18969 0.19281 0.19366 0.19967 0.20399 0.20719 0.21018 0.21518 0.22281 0.22611 0.23403 0.23506 0.24178 0.25320 0.26012 0.26543 0.27303 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6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13241 0.85923 0.94918 0.91620 0.98631 1.20660 1.21947 0.17595 0.40814 0.43934 1.13253 0.85916 0.97460 0.85780 1.29978 1.03863 1.03998 0.44485 0.28756 0.31180 1.17439 0.81387 0.71799 0.55932 0.83798 0.86177 0.86275 -0.04134 -0.06102 -0.02744 1.17443 0.81396 0.71963 0.50579 0.85375 0.85245 0.84027 -0.07214 -0.05321 0.01662 1.17438 0.81404 0.72250 0.59878 0.85089 0.84997 0.89460 0.08844 0.00940 0.20096 1.17449 0.81391 0.74025 0.61062 0.73413 0.93951 0.85408 -0.01894 0.18896 0.06478 1.17430 0.81416 0.71858 0.65640 0.93550 0.84534 0.87238 0.26685 0.10428 0.16180 1.17429 0.81413 0.72245 0.64335 0.88595 0.90752 0.86756 0.13648 0.20445 0.16101 1.17432 0.81419 0.72237 0.63535 0.91844 0.88087 0.84759 0.24082 0.14367 0.10717 1.17421 0.81426 0.72156 0.73421 0.92253 0.90940 0.88959 0.24058 0.22602 0.19258 1.17424 0.81425 0.72142 0.72803 0.92129 0.87722 0.91249 0.24612 0.15984 0.22939 1.17424 0.81423 0.72191 0.72907 0.87748 0.91847 0.91492 0.17267 0.23501 0.23340 1.17468 0.81388 0.80917 0.26215 0.84508 0.78782 0.78952 0.04643 0.10184 0.11093 1.17426 0.81415 0.72552 0.66983 0.87295 0.91694 0.89213 0.11180 0.18168 0.15881 1.17438 0.81420 0.72727 0.55111 0.86521 0.85549 0.87034 0.08554 0.04712 0.06233 1.17425 0.81434 0.72466 0.69236 0.91064 0.90061 0.89479 0.21553 0.17713 0.18966 1.17426 0.81432 0.72493 0.69519 0.90855 0.88694 0.90753 0.20020 0.17332 0.20991 0.51890 0.23937 0.51625 0.20783 0.51356 0.24508 0.51671 0.25656 0.51575 0.22593 0.51284 0.27938 0.51742 0.25151 0.51597 0.27914 0.51115 0.27056 0.51091 0.27632 0.50886 0.26143 0.51032 0.27618 0.51553 0.24595 0.51050 0.27522 0.51018 0.27664 0.51085 0.27676 0.51487 0.24816 0.51099 0.25498 0.50826 0.26861 0.51700 0.27563 0.50816 0.24428 0.51092 0.28550 0.51132 0.27946 0.51107 0.27211 0.51096 0.27163 0.51093 0.27662 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 O O 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 -0.292824 -0.246679 0.301719 0.348455 -0.203964 -0.101799 -0.549597 -0.517196 -0.484782 -0.824938 -0.784281 -0.791398 0.258485 -0.518065 -0.052990 -0.693981 -0.695153 0.241734 0.275921 0.241358 0.226729 0.258326 0.207782 0.231064 0.204896 0.218291 0.212769 0.229713 0.213495 0.238525 0.214282 0.213180 0.212386 0.236977 0.234023 0.223122 0.207374 0.247557 0.203586 0.209223 0.216819 0.217405 0.212449 0.00000 3.02139228e-01 6.27473618e-01 -2.99551062e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7680 1.5949 -0.7614 1.9269 -98.9483 -110.1162 -105.1421 -5.0262 3.9994 2.4550 5.7872 -5.3807 -0.4066 -5.0262 3.9994 2.4550 -34.8289 -18.9819 6.0174 4.1308 2.4696 -9.0333 -4.8721 -8.3407 -4.0518 -6.8487 -5001.6772 -974.8428 -791.3056 -26.9060 78.6913 -19.4846 -15.9440 50.0722 -31.3552 -1015.4953 -957.9419 -290.2863 16.1295 17.6279 -1.2835 0 -736.6663183 6.442E-9 2.136E-5 4.3026563,-4.0003902,-0.3022662,-3.7368303,2.9734748,1.8252424 C01 [X(C15H26O2)] 0.3021392 0.6274736 -0.2995511 @ -0.000087048 -0.000033496 -0.000056542 -0.000002001 0.000007210 -0.000001152 -0.000042595 0.000003149 -0.000030833 -0.000003104 0.000029103 0.000017263 0.000060665 -0.000010330 -0.000022281 0.000074554 0.000013852 0.000090998 0.000025663 -0.000013227 -0.000003013 -0.000064795 -0.000040939 -0.000005157 -0.000013539 0.000009561 0.000023957 0.000004866 0.000005782 -0.000010321 0.000003903 -0.000013454 -0.000025993 -0.000010108 -0.000016182 -0.000005756 0.000059411 0.000005126 0.000028229 -0.000034267 0.000050226 0.000018186 0.000014536 -0.000018821 -0.000004790 -0.000022997 -0.000021335 -0.000001056 0.000007346 -0.000001708 0.000016715 -0.000007194 -0.000006396 0.000013077 -0.000008985 -0.000011440 -0.000016778 -0.000002157 -0.000002141 0.000000570 0.000009330 0.000012534 -0.000000335 -0.000000524 -0.000000362 -0.000002422 -0.000002926 0.000008823 0.000005510 0.000014892 -0.000000892 0.000008032 -0.000001541 0.000003047 0.000013058 0.000008680 0.000011855 -0.000000618 -0.000000038 -0.000003554 -0.000009854 -0.000008481 0.000009343 -0.000004084 0.000008121 -0.000003779 0.000000207 -0.000002109 -0.000006553 -0.000004151 0.000000954 -0.000008430 -0.000010361 0.000002146 -0.000001401 0.000006625 0.000003696 -0.000000698 -0.000009522 -0.000010526 0.000016694 -0.000011266 0.000000195 0.000016620 -0.000009385 0.000002825 -0.000007505 -0.000017574 -0.000003230 0.000006032 -0.000000198 0.000024315 0.000004723 0.000004816 -0.000003408 0.000003120 0.000002732 0.000002838 -0.000003780 -0.000002569 0.000009880 -0.000010771 0.000010222 -0.000007006 0.000011764 -0.000005996 -0.000000238 0.000008631 0.000011809 212.15929999999992 AuxInfo=1/0/N:16,17,11,12,10,9,7,14,8,15,5,6,13,4,3,2,1/E:(1,2)(3,4)/CRV:13.3,16.1/rA:43OO1CCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s3;s5s6;s5s7;s3;s4;s4;s1s2;s13;s14;s15;s15;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000060968 EM64L-G09RevD.01 4-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C15H26O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.15929999999992 0 1 AuxInfo=1/0/N:16,17,11,12,10,9,7,14,8,15,5,6,13,4,3,2,1/E:(1,2)(3,4)/CRV:13.3,16.1/rA:43OO1CCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s3;s5s6;s5s7;s3;s4;s4;s1s2;s13;s14;s15;s15;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27405.inp" -scrdir="/scratch/" chk=000060968-Freq.chk nprocshared=8 mem=31GB #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 000060968 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 16 16 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 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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| 0.000521 0.000122 0.078766 0.026406 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.525437e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1346.4826399179 222 512 222 66 66 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 43 43 43 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 0 212.15929999999992 AuxInfo=1/0/N:16,17,11,12,10,9,7,14,8,15,5,6,13,4,3,2,1/E:(1,2)(3,4)/CRV:13.3,16.1/rA:43OO1CCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s3;s5s6;s5s7;s3;s4;s4;s1s2;s13;s14;s15;s15;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332781 0.000000 2.493456 4.247078 0.000000 3.745393 5.058986 1.591773 0.000000 3.557688 4.803751 2.300585 1.574865 0.000000 1.495188 2.758520 1.557131 2.411995 2.438661 0.000000 2.838993 4.996265 1.567003 2.453594 2.444402 2.511085 0.000000 2.550227 3.320867 2.468162 2.445090 1.558049 1.563198 2.932783 0.000000 3.564468 5.363282 2.476069 2.445253 1.557625 2.979645 1.570563 2.504295 0.000000 3.163824 4.791596 1.530921 2.675555 3.781211 2.589762 2.602857 3.866835 3.868474 0.000000 4.416644 5.073342 2.647710 1.550483 2.620412 2.935796 3.897445 2.981875 3.883762 3.284232 0.000000 5.039008 6.564776 2.627753 1.547239 2.620261 3.853577 2.987266 3.880154 2.963381 3.254409 2.489276 0.000000 1.400313 1.255331 3.762525 4.869237 4.594236 2.460425 4.228822 3.264596 4.792939 4.281136 5.238804 6.273838 0.000000 2.408047 2.474694 4.869291 6.143265 5.803932 3.796429 5.007505 4.572388 5.683751 5.227213 6.670558 7.442118 1.518216 0.000000 3.446293 3.236127 5.898722 7.007911 6.338305 4.738454 5.796695 5.069293 6.146130 6.518940 7.597776 8.323834 2.576971 1.566013 0.000000 4.344195 3.230148 6.761466 7.689292 6.973587 5.388369 6.884473 5.537727 7.068149 7.426312 8.027106 9.120909 3.167205 2.583514 1.546084 0.000000 3.433484 3.800422 5.586256 6.529043 5.592327 4.554921 5.173525 4.510114 5.221412 6.491202 7.318328 7.750610 3.072083 2.577102 1.546728 2.555652 0.000000 4.562877 5.544256 3.353740 2.275619 1.103516 3.424712 3.443843 2.244635 2.248075 4.778932 2.960409 2.977689 5.479041 6.710579 7.100210 7.606945 6.251074 0.000000 2.092081 2.436716 2.220302 2.854558 3.190047 1.103961 3.496057 2.222081 3.997762 2.768533 2.790631 4.313194 2.554333 4.005280 5.072822 5.496415 5.165941 4.041399 0.000000 2.367946 4.669592 2.210337 3.406217 3.201834 2.666442 1.102033 3.248059 2.238234 3.010057 4.733512 4.080302 3.697572 4.197017 4.946487 6.168265 4.357690 4.215605 3.673709 0.000000 3.788099 5.995712 2.207273 2.918975 3.222410 3.477851 1.104824 3.967536 2.231704 2.738531 4.382598 2.887704 5.187023 5.858890 6.707012 7.876417 6.096835 4.103536 4.356780 1.778457 0.000000 3.268364 3.287144 3.259290 2.940659 2.233144 2.214031 3.976711 1.102641 3.486364 4.510461 2.912954 4.397437 3.632869 5.044223 5.484584 5.658436 5.057016 2.526609 2.369313 4.325056 4.971404 0.000000 2.565498 3.310997 3.196061 3.396875 2.217155 2.212951 3.215268 1.104472 2.636737 4.597559 4.080157 4.716010 3.108545 4.185552 4.374584 4.870230 3.596807 2.760960 2.976355 3.236536 4.297059 1.778905 0.000000 4.628805 6.457829 3.224022 2.886968 2.215873 3.993915 2.229426 3.484033 1.104618 4.457619 4.341878 2.825113 5.887629 6.738832 7.174313 8.127186 6.170915 2.527500 4.960084 2.996797 2.391010 4.364622 3.647782 0.000000 3.590722 5.286801 3.260453 3.413971 2.213443 3.352040 2.237104 2.672580 1.104840 4.663435 4.738915 4.058869 4.659712 5.376838 5.573044 6.500856 4.457117 2.724321 4.417699 2.413139 2.980389 3.650524 2.328677 1.778729 0.000000 4.144492 5.886467 2.187627 2.959024 4.205869 3.547419 2.869293 4.636208 4.122422 1.105730 3.672528 2.971156 5.335853 6.205157 7.469355 8.452776 7.344691 5.117269 3.802541 3.435035 2.569105 5.316060 5.375384 4.453120 5.031087 0.000000 3.586696 4.701911 2.197411 2.972219 4.223113 2.844161 3.567196 4.143382 4.651200 1.106704 3.019224 3.656069 4.450167 5.523314 6.882810 7.608874 7.017524 5.132452 2.577664 3.985119 3.791323 4.538757 4.999246 5.271733 5.453669 1.790269 0.000000 2.898038 4.630396 2.180727 3.614093 4.466339 2.880330 2.865215 4.317857 4.320056 1.105725 4.279668 4.246806 3.925188 4.600468 5.975010 6.989703 6.092805 5.533133 3.090824 2.862060 3.006691 5.032446 4.853316 4.989619 4.933746 1.784806 1.784246 0.000000 5.378513 5.931316 3.592486 2.189656 2.961269 3.885260 4.635346 3.568097 4.313910 4.302623 1.106453 2.683569 6.175119 7.626055 8.444380 8.801303 8.055152 2.887443 3.789835 5.550446 5.056603 3.338228 4.613116 4.578898 5.158473 4.542724 4.061787 5.331951 0.000000 4.060067 4.245001 2.934692 2.238898 2.856867 2.618022 4.262725 2.628758 4.234369 3.623485 1.102514 3.490688 4.622220 6.117357 6.998501 7.257756 6.836152 3.214016 2.194008 4.912443 4.947359 2.252336 3.704045 4.891010 4.902501 4.270838 3.230162 4.455354 1.778928 0.000000 4.834484 5.503995 2.947266 2.197826 3.568360 3.455071 4.329830 3.889470 4.632838 3.033244 1.106533 2.746036 5.647841 7.033054 8.124699 8.591304 7.992467 4.000867 3.125695 5.148493 4.636185 3.866660 4.984287 5.040269 5.559212 3.288002 2.508168 4.064318 1.781509 1.782960 0.000000 5.862993 7.205247 3.572347 2.187910 2.905041 4.586835 3.877922 4.289823 3.454626 4.306676 2.742747 1.106700 7.031912 8.264565 9.043548 9.745502 8.380790 2.837125 4.997798 4.973664 3.832855 4.633949 5.114876 3.130110 4.474392 4.047279 4.590433 5.321752 2.467931 3.753601 3.132723 0.000000 5.472303 6.947882 2.985042 2.195041 3.572871 4.306779 3.597579 4.634724 3.926295 3.072210 2.688236 1.106395 6.678185 7.839204 8.873511 9.677448 8.451337 3.992907 4.572581 4.629284 3.331288 5.083757 5.545805 3.832253 5.028612 2.556088 3.298039 4.111535 2.955031 3.742777 2.476616 1.782432 0.000000 5.145439 6.954776 2.846024 2.229453 2.899514 4.198948 2.617494 4.237616 2.634180 3.478987 3.487439 1.102051 6.479512 7.486370 8.308113 9.250742 7.625354 3.319537 4.858919 3.687937 2.217483 4.951783 4.882026 2.226014 3.702148 3.045581 4.149530 4.299778 3.734680 4.404068 3.757348 1.782890 1.782746 0.000000 2.412767 3.317373 4.654241 6.071589 5.817131 3.901730 4.570931 4.811920 5.439145 4.888849 6.793725 7.216189 2.145718 1.103318 2.197121 3.524145 2.844172 6.797721 4.283801 3.635759 5.283754 5.475590 4.453140 6.422520 5.166226 5.755795 5.354374 4.124597 7.782657 6.405246 7.095088 8.114721 7.579769 7.123484 0.000000 3.201448 2.727128 5.559025 6.854234 6.669092 4.478800 5.881804 5.387658 6.657450 5.689566 7.214207 8.170153 2.133064 1.106029 2.185120 2.750922 3.518279 7.583190 4.447241 5.110279 6.685163 5.733273 5.113152 7.717843 6.426210 6.689688 5.826446 4.993611 8.203437 6.593198 7.461787 9.016872 8.460655 8.285403 1.796240 0.000000 4.256794 4.221786 6.681695 7.893931 7.264145 5.650244 6.458311 6.075934 6.913830 7.177480 8.558073 9.139321 3.480039 2.143591 1.110117 2.164049 2.162918 8.059570 6.006290 5.505271 7.272756 6.556350 5.370822 7.896011 6.309910 8.076371 7.593920 6.506679 9.437476 8.004732 9.032592 9.909656 9.658022 9.039417 2.421857 2.483949 0.000000 4.062101 2.578697 6.321248 7.078695 6.347157 4.846574 6.600461 4.846107 6.657502 7.080248 7.276435 8.562942 2.871446 2.859777 2.199410 1.104082 2.854736 6.902632 4.862856 6.035528 7.649378 4.801487 4.251270 7.728362 6.156408 8.132217 7.174106 6.794076 7.988012 6.439477 7.886840 9.111002 9.134260 8.796829 3.890254 3.107192 3.094404 0.000000 5.236993 4.230054 7.608373 8.463969 7.596634 6.252881 7.594038 6.207716 7.627539 8.374885 8.853275 9.873195 4.167754 3.542634 2.192244 1.105960 2.776360 8.139663 6.441367 6.859894 8.588620 6.314931 5.413407 8.642517 6.936129 9.375857 8.610812 7.955993 9.562866 8.090891 9.490852 10.443369 10.503315 9.956281 4.362097 3.768402 2.520002 1.792940 0.000000 4.854711 3.499672 7.294674 8.297691 7.741011 5.923737 7.553361 6.270873 7.889744 7.772475 8.524841 9.745742 3.548165 2.833846 2.203387 1.105853 3.522616 8.423773 5.870063 6.825234 8.510952 6.336259 5.729019 8.969267 7.408632 8.822940 7.853095 7.260527 9.349537 7.712363 8.982594 10.417322 10.207361 9.922246 3.796383 2.546301 2.500776 1.782016 1.789513 0.000000 3.095677 3.333659 5.055837 5.794837 4.749490 3.920076 4.763147 3.603405 4.587617 6.130295 6.505448 7.075081 2.823971 2.907208 2.201416 2.804018 1.106496 5.320239 4.534408 4.138955 5.777537 4.065943 2.632032 5.566656 3.840616 7.003386 6.597910 5.912736 7.166030 5.988976 7.264775 7.614318 7.830054 7.043955 3.323926 3.879785 3.095281 2.656533 3.098439 3.840762 0.000000 3.286148 4.299078 5.223850 6.268224 5.394915 4.468939 4.565966 4.551053 4.741927 6.079554 7.247427 7.342071 3.325549 2.784013 2.207495 3.525532 1.105541 6.131539 5.233219 3.644975 5.376433 5.299272 3.693517 5.618235 3.980595 6.825829 6.749615 5.625121 8.012727 6.919524 7.876294 8.033905 8.031321 7.079834 2.607287 3.810121 2.541099 3.856088 3.808453 4.382326 1.787583 0.000000 4.526430 4.721486 6.604774 7.458118 6.393149 5.581907 6.093572 5.360484 5.980288 7.565872 8.257864 8.648717 4.119257 3.534353 2.192727 2.818907 1.105475 6.938530 6.196975 5.288277 6.991858 5.842628 4.357329 6.855544 5.095489 8.394104 8.107396 7.177919 8.928467 7.762982 8.987981 9.215560 9.407319 8.484410 3.809871 4.354287 2.484068 3.242548 2.585681 3.813136 1.784705 1.791241 0.000000 C15H26O2 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 0 212.15929999999992 AuxInfo=1/0/N:16,17,11,12,10,9,7,14,8,15,5,6,13,4,3,2,1/E:(1,2)(3,4)/CRV:13.3,16.1/rA:43OO1CCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s3;s5s6;s5s7;s3;s4;s4;s1s2;s13;s14;s15;s15;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9746507 0.2528707 0.2442335 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= 11935 NPrTT= 59088 LenC2= 10998 LenP2D= 35645. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.22D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 218 218 219 219 219 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -736.193013828470 -736.357950431149 -0.164936602680 -736.479262132687 -0.121311701537 -735.372088027314 1.107174105372 -736.547665760372 -1.175577733058 -736.657513804177 -0.109848043804 -736.665207563100 -0.007693758924 -736.665977924339 -0.000770361239 -736.666061385742 -0.000083461403 -736.666063770291 -0.000002384549 -736.666234726508 -0.000170956217 -736.666235749870 -0.000001023363 -736.666235104716 0.000000645155 -736.666235945537 -0.000000840821 -736.666235968210 -0.000000022673 -736.666235968726 -0.000000000516 -736.666235968807 -0.000000000082 -736.666235968809 -0.000000000002 -736.666235969 18 7.327817418101e+02 -4.407170739553e+03 1.591240121856e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082525. IVT= 169972 IEndB= 169972 NGot= 4160749568 MDV= 3854211716 LenX= 3854211716 LenY= 3854161991 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= 24753 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 4160748912 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311924987. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 1.59D+02 3.61D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 2.75D+01 1.40D+00. 129 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 4.41D-02 2.23D-02. 129 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 1.31D-05 2.33D-04. 53 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 6.05D-10 1.84D-06. 3 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 2.12D-14 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 572 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.509 -0.883 148.406 0.386 1.761 144.489 270.482 -6.148 249.932 -1.870 16.944 256.613 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2588.100S Sun Jun 4 09:34:38 2017 -18.79565 -18.75103 -10.01904 -9.94700 -9.91148 -9.90910 -9.90761 -9.90564 -9.89614 -9.88953 -9.88551 -9.88211 -9.88150 -9.88011 -9.87950 -9.87903 -9.87430 -0.99634 -0.91965 -0.79680 -0.73469 -0.68836 -0.68063 -0.67327 -0.64570 -0.61037 -0.60634 -0.60047 -0.56684 -0.55405 -0.51958 -0.49694 -0.46548 -0.45825 -0.43788 -0.42554 -0.41895 -0.41337 -0.40057 -0.39123 -0.38462 -0.37950 -0.36789 -0.36481 -0.36008 -0.34846 -0.34194 -0.34085 -0.33324 -0.33061 -0.32754 -0.32030 -0.31678 -0.30423 -0.30199 -0.28949 -0.28782 -0.28727 -0.28351 -0.27825 -0.27323 -0.27184 -0.24962 -0.24771 -0.23953 -0.21566 -0.04092 0.05552 0.06653 0.07943 0.08573 0.09187 0.10164 0.10713 0.11469 0.11957 0.12279 0.12406 0.13034 0.13243 0.13346 0.13802 0.14024 0.14461 0.15052 0.15538 0.15747 0.15891 0.16089 0.16813 0.17185 0.17798 0.18285 0.18969 0.19281 0.19367 0.19968 0.20399 0.20719 0.21019 0.21518 0.22281 0.22612 0.23404 0.23506 0.24179 0.25319 0.26013 0.26543 0.27303 0.28015 0.28674 0.29399 0.30384 0.30771 0.31010 0.31941 0.32130 0.33052 0.34000 0.34346 0.34811 0.35352 0.36242 0.37144 0.37576 0.37653 0.40180 0.40481 0.41268 0.41495 0.42003 0.43289 0.44204 0.44694 0.46759 0.47203 0.47449 0.47964 0.48611 0.49476 0.49934 0.51189 0.51879 0.52822 0.53932 0.55514 0.56056 0.59954 0.61757 0.63889 0.65018 0.66423 0.67408 0.71316 0.72528 0.76041 0.77277 0.82570 0.83106 0.86650 0.88390 0.88502 0.91547 0.92719 0.93118 0.95384 0.96244 0.97312 0.98489 1.00592 1.02327 1.03873 1.05038 1.05514 1.06665 1.07562 1.08558 1.09444 1.10891 1.12847 1.13614 1.14232 1.14927 1.15393 1.17266 1.17641 1.19452 1.19623 1.22230 1.23415 1.25076 1.25506 1.27540 1.29115 1.30060 1.31009 1.32392 1.34375 1.39227 1.44392 1.48219 1.51444 1.71568 1.83391 22.40545 22.45547 22.54138 22.58921 22.62127 22.63680 22.63975 22.64405 22.65207 22.66234 22.66681 22.69073 22.69375 22.70409 22.72448 41.55246 41.56474 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 O O 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 -0.292949 -0.246731 0.301114 0.349475 -0.204663 -0.101815 -0.549435 -0.516707 -0.484444 -0.824816 -0.784546 -0.791460 0.258605 -0.518045 -0.053110 -0.693835 -0.695025 0.241782 0.275965 0.241349 0.226675 0.258208 0.207661 0.230975 0.204817 0.218307 0.212755 0.229703 0.213507 0.238536 0.214302 0.213134 0.212371 0.236959 0.234026 0.223105 0.207368 0.247532 0.203571 0.209182 0.216797 0.217385 0.212417 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 O O C C C C C C C C C C C C C C C -0.292949 -0.246731 0.301114 0.349475 0.037119 0.174151 -0.081411 -0.050838 -0.048652 -0.164052 -0.118202 -0.128995 0.258605 -0.060914 0.154257 -0.033551 -0.048426 0.00000 -3.08870014e-01 5.31921758e-01 4.42691364e-01 1.92508655e+02 -8.83169930e-01 1.48406264e+02 3.85505995e-01 1.76123160e+00 1.44489079e+02 -24.6588 -15.2586 0.0001 0.0004 0.0004 10.7675 13.4057 35.5827 40.7722 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -8.9803 35.2233 40.1869 57.4140 77.4226 141.7824 153.3096 180.5148 194.1548 206.3384 213.2735 217.3011 230.1854 234.2716 238.0375 256.3172 310.1961 319.4655 349.9601 356.4712 364.4345 390.7485 413.2326 452.8701 456.2380 497.2253 505.0845 565.8448 580.5923 594.7219 634.7690 716.8233 741.1173 775.8895 792.5472 804.4491 830.0171 867.2103 879.3199 898.8841 910.4509 924.8379 933.7857 939.0213 945.3462 955.6126 960.4195 965.7973 977.2299 989.8669 1008.2082 1036.5346 1045.6000 1064.1943 1078.0560 1103.6308 1107.5113 1133.7245 1150.5288 1157.1209 1169.1510 1189.7000 1197.8570 1203.5836 1219.7313 1226.0244 1243.8575 1246.4437 1263.6473 1270.0041 1271.7995 1294.7559 1299.7932 1319.1112 1327.6890 1347.9541 1360.0965 1380.4456 1381.6223 1385.1236 1398.6710 1399.9908 1447.7165 1458.6576 1462.8559 1463.8417 1469.2441 1471.1851 1473.0762 1478.1480 1482.9204 1484.7492 1485.2003 1487.5332 1498.1118 1501.8588 1625.3864 2969.8018 2970.7783 2973.1865 2975.0505 2979.2758 2979.9513 3002.0968 3011.6289 3016.3877 3017.3277 3039.5768 3049.0803 3053.4406 3055.6388 3059.5077 3061.4281 3066.7092 3067.2242 3069.7458 3076.5821 3077.3557 3082.8512 3086.5348 3087.4126 3088.3120 3094.6725 3.0994 5.4043 3.2060 3.5642 2.7537 1.2766 3.3055 1.9328 1.1231 1.7150 1.1583 1.7164 2.5684 1.6719 1.7332 2.0956 3.3118 2.2610 2.2021 2.1586 2.3288 2.3132 2.0049 2.9659 2.5704 3.0007 2.8246 4.2215 3.5431 4.5083 3.3927 3.6276 2.7294 3.3168 3.1700 1.7437 2.1011 2.4040 2.6594 1.6341 2.2403 1.2800 1.8207 1.6067 1.5524 1.8308 1.9386 1.6552 2.4019 1.6120 2.2800 1.6875 2.0898 1.9658 1.2588 1.4785 1.4854 2.2363 2.1326 1.9380 2.3728 2.1799 1.8847 1.6485 1.8125 1.8054 1.2975 1.7267 1.6489 1.6145 1.8220 1.5544 1.5957 2.0908 1.5168 1.2950 1.3529 1.2071 1.2127 1.2380 1.1943 1.2149 1.1008 1.0664 1.0570 1.0455 1.0569 1.0518 1.0664 1.0559 1.0475 1.0547 1.0561 1.0678 1.0710 1.0688 9.7060 1.0793 1.0361 1.0366 1.0376 1.0377 1.0382 1.0601 1.0607 1.0619 1.0655 1.0863 1.0900 1.0991 1.1020 1.0979 1.0978 1.0993 1.0985 1.1000 1.1000 1.1018 1.1021 1.1008 1.0993 1.0971 1.0965 0.0001 0.0040 0.0031 0.0069 0.0097 0.0151 0.0458 0.0371 0.0249 0.0430 0.0310 0.0478 0.0802 0.0541 0.0579 0.0811 0.1878 0.1360 0.1589 0.1616 0.1822 0.2081 0.2017 0.3584 0.3152 0.4371 0.4246 0.7964 0.7037 0.9395 0.8054 1.0982 0.8833 1.1764 1.1732 0.6648 0.8528 1.0652 1.2115 0.7779 1.0941 0.6451 0.9354 0.8347 0.8174 0.9851 1.0536 0.9097 1.3515 0.9306 1.3655 1.0682 1.3462 1.3117 0.8620 1.0610 1.0734 1.6935 1.6632 1.5289 1.9110 1.8179 1.5933 1.4070 1.5887 1.5989 1.1828 1.5805 1.5513 1.5342 1.7363 1.5353 1.5884 2.1435 1.5753 1.3864 1.4745 1.3553 1.3639 1.3995 1.3765 1.4029 1.3594 1.3369 1.3327 1.3200 1.3443 1.3413 1.3633 1.3593 1.3572 1.3699 1.3725 1.3922 1.4162 1.4203 15.1079 5.6086 5.3877 5.3990 5.4108 5.4267 5.4320 5.6292 5.6681 5.6923 5.7155 5.9131 5.9705 6.0378 6.0625 6.0550 6.0622 6.0913 6.0892 6.1075 6.1343 6.1477 6.1715 6.1788 6.1741 6.1652 6.1869 0.1216 1.4153 0.5604 0.4028 0.1019 0.7532 0.9666 0.7915 0.7065 1.0181 0.0840 0.4377 1.4734 2.9202 2.2902 0.7461 1.1216 1.7413 0.2371 0.3189 0.6328 1.1029 0.0427 2.3205 0.1908 2.0579 3.5414 3.5468 0.3592 3.6823 1.0441 2.7078 8.1267 0.6344 1.5151 7.1597 0.5533 6.8846 13.5715 1.8653 2.1084 4.2623 5.4959 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